# 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_dydadh2kthf2
_database_code_depnum_ccdc_archive 'CCDC 1994537'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H88 Dy K N4 O2'
_chemical_formula_sum            'C60 H88 Dy K N4 O2'
_chemical_formula_weight         1098.94

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7767(7)
_cell_length_b                   13.3468(11)
_cell_length_c                   19.3209(11)
_cell_angle_alpha                81.5632(16)
_cell_angle_beta                 79.7047(11)
_cell_angle_gamma                72.2832(9)
_cell_volume                     2832.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8934
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.33

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1154
_exptl_transmission_factor_min   0.577
_exptl_transmission_factor_max   0.752
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.436
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36781
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16547
_reflns_number_gt                14934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       APEX3
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16547
_refine_ls_number_parameters     689
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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_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 0.77219(2) 0.43846(2) 0.26414(2) 0.01274(3) Uani 1 1 d . . . . .
N1 N 0.58779(12) 0.43119(11) 0.31429(7) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.67261(12) 0.60489(11) 0.22787(7) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.84714(12) 0.31820(11) 0.18395(7) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.91078(12) 0.31762(11) 0.32434(7) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.56020(15) 0.53533(14) 0.33325(9) 0.0157(3) Uani 1 1 d . . . . .
H1 H 0.5239(19) 0.5478(16) 0.3790(11) 0.022(5) Uiso 1 1 d . . . . .
C2 C 0.59819(15) 0.61571(14) 0.29305(9) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.5783(18) 0.6805(16) 0.3149(10) 0.017(5) Uiso 1 1 d . . . . .
C3 C 0.50376(15) 0.37499(14) 0.34630(9) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.53507(16) 0.28988(14) 0.39907(9) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.45354(17) 0.23147(15) 0.42582(10) 0.0232(4) Uani 1 1 d . . . . .
H5A H 0.475039 0.173408 0.460500 0.028 Uiso 1 1 calc R U . . .
C6 C 0.34255(18) 0.25597(17) 0.40313(10) 0.0265(4) Uani 1 1 d . . . . .
H6A H 0.288788 0.214888 0.421665 0.032 Uiso 1 1 calc R U . . .
C7 C 0.31074(17) 0.34106(16) 0.35310(10) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.233542 0.359083 0.338504 0.030 Uiso 1 1 calc R U . . .
C8 C 0.38890(15) 0.40102(14) 0.32356(9) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.64856(16) 0.26778(15) 0.43291(10) 0.0210(4) Uani 1 1 d . . . . .
H9A H 0.707357 0.297478 0.398710 0.025 Uiso 1 1 calc R U . . .
C10 C 0.61786(19) 0.32632(18) 0.49954(11) 0.0304(4) Uani 1 1 d . . . . .
H10A H 0.691066 0.314126 0.520812 0.046 Uiso 1 1 calc R U . . .
H10B H 0.558522 0.299991 0.533514 0.046 Uiso 1 1 calc R U . . .
H10C H 0.584375 0.402215 0.486841 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7101(2) 0.15083(17) 0.45176(12) 0.0337(5) Uani 1 1 d . . . . .
H11A H 0.725474 0.112629 0.409866 0.051 Uiso 1 1 calc R U . . .
H11B H 0.657754 0.121635 0.489243 0.051 Uiso 1 1 calc R U . . .
H11C H 0.786586 0.143210 0.468249 0.051 Uiso 1 1 calc R U . . .
C12 C 0.34835(16) 0.49551(15) 0.27030(10) 0.0213(4) Uani 1 1 d . . . . .
H12A H 0.420344 0.520139 0.249181 0.026 Uiso 1 1 calc R U . . .
C13 C 0.29826(18) 0.46794(17) 0.20974(10) 0.0278(4) Uani 1 1 d . . . . .
H13A H 0.358330 0.409102 0.187111 0.042 Uiso 1 1 calc R U . . .
H13B H 0.279813 0.529659 0.174855 0.042 Uiso 1 1 calc R U . . .
H13C H 0.224674 0.447476 0.228590 0.042 Uiso 1 1 calc R U . . .
C14 C 0.25520(18) 0.58683(17) 0.30721(11) 0.0284(4) Uani 1 1 d . . . . .
H14A H 0.290211 0.606233 0.343825 0.043 Uiso 1 1 calc R U . . .
H14B H 0.183813 0.564591 0.328947 0.043 Uiso 1 1 calc R U . . .
H14C H 0.232151 0.647936 0.272416 0.043 Uiso 1 1 calc R U . . .
C15 C 0.67226(15) 0.69399(13) 0.17922(9) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.56417(16) 0.76910(14) 0.16129(10) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.57155(19) 0.85523(15) 0.11149(11) 0.0271(4) Uani 1 1 d . . . . .
H17A H 0.499393 0.907029 0.101156 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6807(2) 0.86708(16) 0.07696(12) 0.0317(5) Uani 1 1 d . . . . .
H18A H 0.683428 0.925718 0.042930 0.038 Uiso 1 1 calc R U . . .
C19 C 0.78584(19) 0.79256(16) 0.09254(11) 0.0290(4) Uani 1 1 d . . . . .
H19A H 0.860896 0.799963 0.068263 0.035 Uiso 1 1 calc R U . . .
C20 C 0.78430(16) 0.70677(14) 0.14304(10) 0.0208(4) Uani 1 1 d . . . . .
C21 C 0.44024(16) 0.75617(14) 0.19126(10) 0.0199(4) Uani 1 1 d . . . . .
H21A H 0.451920 0.684419 0.217808 0.024 Uiso 1 1 calc R U . . .
C22 C 0.36387(18) 0.76327(16) 0.13312(10) 0.0263(4) Uani 1 1 d . . . . .
H22A H 0.408507 0.712008 0.099314 0.039 Uiso 1 1 calc R U . . .
H22B H 0.345978 0.834724 0.108514 0.039 Uiso 1 1 calc R U . . .
H22C H 0.288386 0.747597 0.154409 0.039 Uiso 1 1 calc R U . . .
C23 C 0.37082(18) 0.83784(16) 0.24305(11) 0.0283(4) Uani 1 1 d . . . . .
H23A H 0.415465 0.828887 0.282821 0.042 Uiso 1 1 calc R U . . .
H23B H 0.291284 0.827782 0.260662 0.042 Uiso 1 1 calc R U . . .
H23C H 0.361271 0.909145 0.218823 0.042 Uiso 1 1 calc R U . . .
C24 C 0.90457(17) 0.63122(15) 0.15899(11) 0.0253(4) Uani 1 1 d . . . . .
H24A H 0.886837 0.576275 0.196945 0.030 Uiso 1 1 calc R U . . .
C25 C 0.97941(19) 0.68743(18) 0.18788(12) 0.0336(5) Uani 1 1 d . . . . .
H25A H 0.931910 0.722862 0.229077 0.050 Uiso 1 1 calc R U . . .
H25B H 1.001585 0.739901 0.151196 0.050 Uiso 1 1 calc R U . . .
H25C H 1.052561 0.635454 0.201826 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9774(2) 0.57376(18) 0.09546(13) 0.0361(5) Uani 1 1 d . . . . .
H26A H 0.930431 0.534342 0.079674 0.054 Uiso 1 1 calc R U . . .
H26B H 1.052549 0.524618 0.108963 0.054 Uiso 1 1 calc R U . . .
H26C H 0.996014 0.625432 0.056942 0.054 Uiso 1 1 calc R U . . .
C27 C 0.96333(15) 0.31272(13) 0.19675(9) 0.0151(3) Uani 1 1 d . . . . .
H27 H 1.0213(19) 0.3179(16) 0.1592(11) 0.020(5) Uiso 1 1 d . . . . .
C28 C 0.99327(15) 0.31122(13) 0.26243(9) 0.0151(3) Uani 1 1 d . . . . .
H28 H 1.072(2) 0.3149(16) 0.2653(11) 0.024(5) Uiso 1 1 d . . . . .
C29 C 0.84539(15) 0.28100(13) 0.11904(9) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.77909(15) 0.34915(14) 0.06721(9) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.77837(17) 0.31103(15) 0.00387(10) 0.0219(4) Uani 1 1 d . . . . .
H31A H 0.732773 0.356266 -0.030347 0.026 Uiso 1 1 calc R U . . .
C32 C 0.84252(18) 0.20890(16) -0.01024(10) 0.0257(4) Uani 1 1 d . . . . .
H32A H 0.842809 0.184855 -0.054196 0.031 Uiso 1 1 calc R U . . .
C33 C 0.90603(17) 0.14240(16) 0.04018(10) 0.0249(4) Uani 1 1 d . . . . .
H33A H 0.949256 0.072024 0.030537 0.030 Uiso 1 1 calc R U . . .
C34 C 0.90872(16) 0.17539(14) 0.10500(10) 0.0192(3) Uani 1 1 d . . . . .
C35 C 0.70595(17) 0.46147(14) 0.08094(9) 0.0202(4) Uani 1 1 d . . . . .
H35A H 0.743308 0.483891 0.116380 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7043(2) 0.54206(16) 0.01582(11) 0.0303(4) Uani 1 1 d . . . . .
H36A H 0.786969 0.535281 -0.007552 0.045 Uiso 1 1 calc R U . . .
H36B H 0.667856 0.613582 0.030338 0.045 Uiso 1 1 calc R U . . .
H36C H 0.657161 0.528954 -0.017046 0.045 Uiso 1 1 calc R U . . .
C37 C 0.57792(18) 0.46375(17) 0.11408(11) 0.0294(4) Uani 1 1 d . . . . .
H37A H 0.533275 0.535282 0.126336 0.044 Uiso 1 1 calc R U . . .
H37B H 0.580061 0.414127 0.156906 0.044 Uiso 1 1 calc R U . . .
H37C H 0.538003 0.443299 0.080336 0.044 Uiso 1 1 calc R U . . .
C38 C 0.97656(18) 0.09535(15) 0.15901(11) 0.0249(4) Uani 1 1 d . . . . .
H38A H 0.957225 0.127924 0.204683 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9385(2) -0.00667(16) 0.17233(12) 0.0349(5) Uani 1 1 d . . . . .
H39A H 0.979093 -0.053251 0.210163 0.052 Uiso 1 1 calc R U . . .
H39B H 0.960920 -0.042455 0.128991 0.052 Uiso 1 1 calc R U . . .
H39C H 0.851074 0.010469 0.186334 0.052 Uiso 1 1 calc R U . . .
C40 C 1.1134(2) 0.06895(19) 0.13636(15) 0.0421(6) Uani 1 1 d . . . . .
H40A H 1.154646 0.018676 0.172562 0.063 Uiso 1 1 calc R U . . .
H40B H 1.138204 0.133781 0.130747 0.063 Uiso 1 1 calc R U . . .
H40C H 1.134736 0.037555 0.091333 0.063 Uiso 1 1 calc R U . . .
C41 C 0.95533(15) 0.29131(14) 0.38961(9) 0.0164(3) Uani 1 1 d . . . . .
C42 C 1.03383(16) 0.19058(14) 0.40792(9) 0.0193(3) Uani 1 1 d . . . . .
C43 C 1.06917(17) 0.16849(16) 0.47506(10) 0.0243(4) Uani 1 1 d . . . . .
H43A H 1.122806 0.101464 0.487281 0.029 Uiso 1 1 calc R U . . .
C44 C 1.02802(18) 0.24177(17) 0.52424(10) 0.0271(4) Uani 1 1 d . . . . .
H44A H 1.052347 0.224730 0.569857 0.033 Uiso 1 1 calc R U . . .
C45 C 0.95080(17) 0.34052(16) 0.50639(10) 0.0236(4) Uani 1 1 d . . . . .
H45A H 0.922729 0.390876 0.540142 0.028 Uiso 1 1 calc R U . . .
C46 C 0.91390(15) 0.36684(14) 0.43983(9) 0.0174(3) Uani 1 1 d . . . . .
C47 C 1.07813(17) 0.10474(14) 0.35722(10) 0.0237(4) Uani 1 1 d D . . . .
H47A H 1.037724 0.132526 0.314150 0.028 Uiso 0.845(6) 1 calc R U P A 1
H47B H 1.087937 0.141624 0.308544 0.028 Uiso 0.155(6) 1 calc R U P A 2
C48 C 1.2122(2) 0.0794(3) 0.3339(2) 0.0419(9) Uani 0.845(6) 1 d D . P A 1
H48A H 1.235825 0.030190 0.297402 0.063 Uiso 0.845(6) 1 calc R U P A 1
H48B H 1.254575 0.046966 0.374463 0.063 Uiso 0.845(6) 1 calc R U P A 1
H48C H 1.233170 0.144628 0.314628 0.063 Uiso 0.845(6) 1 calc R U P A 1
C49 C 1.0453(3) 0.0023(2) 0.38842(16) 0.0334(8) Uani 0.845(6) 1 d D . P A 1
H49A H 1.067973 -0.047251 0.352160 0.050 Uiso 0.845(6) 1 calc R U P A 1
H49B H 0.958375 0.018857 0.404268 0.050 Uiso 0.845(6) 1 calc R U P A 1
H49C H 1.088669 -0.029934 0.428665 0.050 Uiso 0.845(6) 1 calc R U P A 1
C48' C 1.2019(10) 0.0314(13) 0.3691(11) 0.042(5) Uani 0.155(6) 1 d D . P A 2
H48D H 1.233167 -0.014974 0.330913 0.063 Uiso 0.155(6) 1 calc R U P A 2
H48E H 1.195193 -0.011644 0.414502 0.063 Uiso 0.155(6) 1 calc R U P A 2
H48F H 1.256865 0.073487 0.369504 0.063 Uiso 0.155(6) 1 calc R U P A 2
C49' C 0.9868(11) 0.0466(12) 0.3585(8) 0.039(4) Uani 0.155(6) 1 d D . P A 2
H49D H 1.013521 -0.000897 0.320945 0.058 Uiso 0.155(6) 1 calc R U P A 2
H49E H 0.909098 0.097552 0.350993 0.058 Uiso 0.155(6) 1 calc R U P A 2
H49F H 0.978147 0.005318 0.404444 0.058 Uiso 0.155(6) 1 calc R U P A 2
C50 C 0.83006(16) 0.47552(14) 0.42021(9) 0.0187(3) Uani 1 1 d . . . . .
H50A H 0.764270 0.464085 0.398788 0.022 Uiso 1 1 calc R U . . .
C51 C 0.89525(18) 0.54126(15) 0.36385(10) 0.0247(4) Uani 1 1 d . . . . .
H51A H 0.836007 0.603950 0.345368 0.037 Uiso 1 1 calc R U . . .
H51B H 0.938988 0.498375 0.325150 0.037 Uiso 1 1 calc R U . . .
H51C H 0.952216 0.563259 0.385185 0.037 Uiso 1 1 calc R U . . .
C52 C 0.76995(18) 0.54134(16) 0.48251(10) 0.0268(4) Uani 1 1 d . . . . .
H52A H 0.713102 0.607198 0.465845 0.040 Uiso 1 1 calc R U . . .
H52B H 0.831632 0.557809 0.503101 0.040 Uiso 1 1 calc R U . . .
H52C H 0.726683 0.501095 0.518422 0.040 Uiso 1 1 calc R U . . .
K1 K 0.67687(4) 0.20465(3) 0.25614(2) 0.02667(9) Uani 1 1 d . . . . .
O1S O 0.51987(14) 0.18798(13) 0.17961(8) 0.0357(4) Uani 1 1 d . . . . .
C1S C 0.5887(2) 0.1520(2) 0.11474(13) 0.0402(6) Uani 1 1 d . . . . .
H1SA H 0.624651 0.074402 0.120140 0.048 Uiso 1 1 calc R U . . .
H1SB H 0.654281 0.185943 0.099618 0.048 Uiso 1 1 calc R U . . .
O2S O 0.67670(13) 0.00819(11) 0.30644(8) 0.0306(3) Uani 1 1 d D . . . .
C2S C 0.5025(3) 0.1825(3) 0.06191(14) 0.0576(8) Uani 1 1 d . . . . .
H2SA H 0.515006 0.123661 0.032918 0.069 Uiso 1 1 calc R U . . .
H2SB H 0.513044 0.245295 0.030183 0.069 Uiso 1 1 calc R U . . .
C3S C 0.3778(3) 0.2069(3) 0.10525(14) 0.0548(7) Uani 1 1 d . . . . .
H3SA H 0.333972 0.282840 0.097552 0.066 Uiso 1 1 calc R U . . .
H3SB H 0.329853 0.164377 0.093027 0.066 Uiso 1 1 calc R U . . .
C4S C 0.4031(2) 0.1771(2) 0.18056(13) 0.0401(5) Uani 1 1 d . . . . .
H4SA H 0.342553 0.224871 0.212662 0.048 Uiso 1 1 calc R U . . .
H4SB H 0.401674 0.103497 0.196405 0.048 Uiso 1 1 calc R U . . .
C5S C 0.5602(2) -0.0080(2) 0.31467(12) 0.0385(5) Uani 1 1 d D . . . .
H5SA H 0.553309 -0.044241 0.275118 0.046 Uiso 1 1 calc R U . . .
H5SB H 0.496391 0.060362 0.316131 0.046 Uiso 1 1 calc R U . . .
C6S C 0.5496(2) -0.07654(19) 0.38455(12) 0.0374(5) Uani 1 1 d D . . . .
H6SA H 0.489974 -0.116002 0.386715 0.045 Uiso 1 1 calc R U . B 1
H6SB H 0.528612 -0.034492 0.425566 0.045 Uiso 1 1 calc R U . B 1
C7S C 0.6782(6) -0.1497(10) 0.3799(11) 0.047(3) Uani 0.34(2) 1 d D . P C 1
H7SA H 0.700241 -0.176567 0.427736 0.056 Uiso 0.34(2) 1 calc R U P C 1
H7SB H 0.687124 -0.210632 0.353631 0.056 Uiso 0.34(2) 1 calc R U P C 1
C8S C 0.7571(12) -0.0810(10) 0.3405(10) 0.032(3) Uani 0.34(2) 1 d D . P C 1
H8SA H 0.820053 -0.120570 0.305204 0.039 Uiso 0.34(2) 1 calc R U P C 1
H8SB H 0.796598 -0.058010 0.373939 0.039 Uiso 0.34(2) 1 calc R U P C 1
C7S' C 0.6787(4) -0.1250(8) 0.3998(5) 0.0426(16) Uani 0.66(2) 1 d D . P C 2
H7SC H 0.698240 -0.202880 0.409357 0.051 Uiso 0.66(2) 1 calc R U P C 2
H7SD H 0.693187 -0.095549 0.440488 0.051 Uiso 0.66(2) 1 calc R U P C 2
C8S' C 0.7515(7) -0.0925(6) 0.3309(5) 0.052(3) Uani 0.66(2) 1 d D . P C 2
H8SC H 0.829527 -0.086688 0.339527 0.063 Uiso 0.66(2) 1 calc R U P C 2
H8SD H 0.766921 -0.144271 0.296025 0.063 Uiso 0.66(2) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.2389(14) . ?
Dy1 N2 2.2477(14) . ?
Dy1 N3 2.2659(14) . ?
Dy1 N4 2.2679(14) . ?
Dy1 C27 2.6217(17) . ?
Dy1 C28 2.6379(17) . ?
Dy1 C1 2.6528(17) . ?
Dy1 C2 2.6713(17) . ?
Dy1 K1 3.6548(5) . ?
N1 C1 1.415(2) . ?
N1 C3 1.422(2) . ?
N1 K1 3.1860(15) . ?
N2 C2 1.399(2) . ?
N2 C15 1.403(2) . ?
N3 C27 1.412(2) . ?
N3 C29 1.421(2) . ?
N3 K1 2.9142(15) . ?
N4 C28 1.395(2) . ?
N4 C41 1.408(2) . ?
C1 C2 1.370(2) . ?
C1 H1 0.92(2) . ?
C2 H2 0.96(2) . ?
C3 C4 1.416(2) . ?
C3 C8 1.423(2) . ?
C3 K1 3.0711(17) . ?
C4 C5 1.399(2) . ?
C4 C9 1.522(2) . ?
C4 K1 3.1347(17) . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7A 0.9500 . ?
C8 C12 1.518(3) . ?
C9 C11 1.527(3) . ?
C9 C10 1.535(3) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.536(3) . ?
C12 C13 1.536(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.423(2) . ?
C15 C20 1.425(2) . ?
C16 C17 1.400(3) . ?
C16 C21 1.522(3) . ?
C17 C18 1.382(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(3) . ?
C19 H19A 0.9500 . ?
C20 C24 1.521(3) . ?
C21 C23 1.531(3) . ?
C21 C22 1.536(2) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.527(3) . ?
C24 C25 1.534(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.372(2) . ?
C27 H27 0.91(2) . ?
C28 H28 0.95(2) . ?
C29 C34 1.420(2) . ?
C29 C30 1.421(2) . ?
C29 K1 3.2486(17) . ?
C30 C31 1.395(2) . ?
C30 C35 1.519(2) . ?
C31 C32 1.383(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33A 0.9500 . ?
C34 C38 1.523(3) . ?
C35 C37 1.522(3) . ?
C35 C36 1.529(3) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.533(3) . ?
C38 C40 1.537(3) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.417(2) . ?
C41 C46 1.419(2) . ?
C42 C43 1.396(3) . ?
C42 C47 1.526(3) . ?
C43 C44 1.383(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(2) . ?
C45 H45A 0.9500 . ?
C46 C50 1.524(2) . ?
C47 C48 1.508(3) . ?
C47 C49' 1.500(6) . ?
C47 C48' 1.523(6) . ?
C47 C49 1.543(3) . ?
C47 H47A 1.0000 . ?
C47 H47B 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 C52 1.533(2) . ?
C50 C51 1.542(3) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
K1 O1S 2.6416(16) . ?
K1 O2S 2.6599(14) . ?
K1 C1S 3.325(2) . ?
K1 C5S 3.478(2) . ?
O1S C4S 1.423(3) . ?
O1S C1S 1.427(3) . ?
C1S C2S 1.495(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O2S C8S' 1.431(4) . ?
O2S C5S 1.430(2) . ?
O2S C8S 1.433(5) . ?
C2S C3S 1.520(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.509(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.524(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S' 1.525(4) . ?
C6S C7S 1.528(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.531(6) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C7S' C8S' 1.532(5) . ?
C7S' H7SC 0.9900 . ?
C7S' H7SD 0.9900 . ?
C8S' H8SC 0.9900 . ?
C8S' H8SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 N2 83.00(5) . . ?
N1 Dy1 N3 109.34(5) . . ?
N2 Dy1 N3 119.02(5) . . ?
N1 Dy1 N4 109.06(5) . . ?
N2 Dy1 N4 152.85(5) . . ?
N3 Dy1 N4 80.80(5) . . ?
N1 Dy1 C27 136.67(5) . . ?
N2 Dy1 C27 127.60(5) . . ?
N3 Dy1 C27 32.55(5) . . ?
N4 Dy1 C27 59.28(5) . . ?
N1 Dy1 C28 136.07(5) . . ?
N2 Dy1 C28 140.75(5) . . ?
N3 Dy1 C28 59.71(5) . . ?
N4 Dy1 C28 31.92(5) . . ?
C27 Dy1 C28 30.25(5) . . ?
N1 Dy1 C1 32.25(5) . . ?
N2 Dy1 C1 59.23(5) . . ?
N3 Dy1 C1 138.29(5) . . ?
N4 Dy1 C1 119.52(5) . . ?
C27 Dy1 C1 168.91(5) . . ?
C28 Dy1 C1 151.13(5) . . ?
N1 Dy1 C2 59.72(5) . . ?
N2 Dy1 C2 31.57(5) . . ?
N3 Dy1 C2 143.23(5) . . ?
N4 Dy1 C2 135.50(5) . . ?
C27 Dy1 C2 158.84(5) . . ?
C28 Dy1 C2 153.69(5) . . ?
C1 Dy1 C2 29.83(5) . . ?
N1 Dy1 K1 59.85(4) . . ?
N2 Dy1 K1 124.97(4) . . ?
N3 Dy1 K1 52.86(4) . . ?
N4 Dy1 K1 81.35(4) . . ?
C27 Dy1 K1 76.84(4) . . ?
C28 Dy1 K1 87.16(4) . . ?
C1 Dy1 K1 92.07(4) . . ?
C2 Dy1 K1 116.76(4) . . ?
C1 N1 C3 115.11(14) . . ?
C1 N1 Dy1 90.19(10) . . ?
C3 N1 Dy1 152.33(11) . . ?
C1 N1 K1 172.39(11) . . ?
C3 N1 K1 72.40(9) . . ?
Dy1 N1 K1 82.73(4) . . ?
C2 N2 C15 119.95(14) . . ?
C2 N2 Dy1 91.16(10) . . ?
C15 N2 Dy1 147.07(11) . . ?
C27 N3 C29 114.15(13) . . ?
C27 N3 Dy1 87.72(9) . . ?
C29 N3 Dy1 150.97(11) . . ?
C27 N3 K1 130.86(11) . . ?
C29 N3 K1 90.29(9) . . ?
Dy1 N3 K1 88.83(4) . . ?
C28 N4 C41 118.38(14) . . ?
C28 N4 Dy1 88.82(10) . . ?
C41 N4 Dy1 143.75(11) . . ?
C2 C1 N1 125.20(15) . . ?
C2 C1 Dy1 75.83(10) . . ?
N1 C1 Dy1 57.56(8) . . ?
C2 C1 H1 116.5(13) . . ?
N1 C1 H1 117.6(13) . . ?
Dy1 C1 H1 139.7(13) . . ?
C1 C2 N2 124.21(16) . . ?
C1 C2 Dy1 74.34(10) . . ?
N2 C2 Dy1 57.27(8) . . ?
C1 C2 H2 115.6(12) . . ?
N2 C2 H2 119.8(12) . . ?
Dy1 C2 H2 144.3(12) . . ?
C4 C3 N1 120.46(15) . . ?
C4 C3 C8 119.26(16) . . ?
N1 C3 C8 120.23(16) . . ?
C4 C3 K1 79.33(10) . . ?
N1 C3 K1 81.42(9) . . ?
C8 C3 K1 107.47(11) . . ?
C5 C4 C3 118.96(17) . . ?
C5 C4 C9 119.00(16) . . ?
C3 C4 C9 121.71(16) . . ?
C5 C4 K1 107.93(12) . . ?
C3 C4 K1 74.32(10) . . ?
C9 C4 K1 93.66(10) . . ?
C6 C5 C4 121.75(18) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C7 C6 C5 119.17(18) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C8 121.73(18) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C7 C8 C3 119.08(17) . . ?
C7 C8 C12 119.68(16) . . ?
C3 C8 C12 121.19(16) . . ?
C4 C9 C11 114.76(16) . . ?
C4 C9 C10 109.06(15) . . ?
C11 C9 C10 109.40(16) . . ?
C4 C9 H9A 107.8 . . ?
C11 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 110.53(15) . . ?
C8 C12 C13 112.60(16) . . ?
C14 C12 C13 110.49(16) . . ?
C8 C12 H12A 107.7 . . ?
C14 C12 H12A 107.7 . . ?
C13 C12 H12A 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 122.63(16) . . ?
N2 C15 C20 118.87(15) . . ?
C16 C15 C20 118.39(16) . . ?
C17 C16 C15 119.13(17) . . ?
C17 C16 C21 118.45(16) . . ?
C15 C16 C21 122.34(16) . . ?
C18 C17 C16 121.92(18) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C19 119.15(19) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C18 C19 C20 121.51(19) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 C15 119.82(17) . . ?
C19 C20 C24 117.89(17) . . ?
C15 C20 C24 122.26(16) . . ?
C16 C21 C23 111.79(15) . . ?
C16 C21 C22 112.31(16) . . ?
C23 C21 C22 109.12(15) . . ?
C16 C21 H21A 107.8 . . ?
C23 C21 H21A 107.8 . . ?
C22 C21 H21A 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 112.80(18) . . ?
C20 C24 C25 111.58(16) . . ?
C26 C24 C25 110.50(17) . . ?
C20 C24 H24A 107.2 . . ?
C26 C24 H24A 107.2 . . ?
C25 C24 H24A 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 124.34(15) . . ?
C28 C27 Dy1 75.53(10) . . ?
N3 C27 Dy1 59.73(8) . . ?
C28 C27 H27 116.2(13) . . ?
N3 C27 H27 119.1(13) . . ?
Dy1 C27 H27 138.0(13) . . ?
C27 C28 N4 123.49(15) . . ?
C27 C28 Dy1 74.22(10) . . ?
N4 C28 Dy1 59.27(8) . . ?
C27 C28 H28 118.1(13) . . ?
N4 C28 H28 117.9(13) . . ?
Dy1 C28 H28 138.8(13) . . ?
C34 C29 N3 120.82(15) . . ?
C34 C29 C30 118.93(15) . . ?
N3 C29 C30 120.25(15) . . ?
C34 C29 K1 92.49(11) . . ?
N3 C29 K1 63.77(8) . . ?
C30 C29 K1 113.60(11) . . ?
C31 C30 C29 119.35(16) . . ?
C31 C30 C35 119.75(16) . . ?
C29 C30 C35 120.88(15) . . ?
C32 C31 C30 121.50(18) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C33 C32 C31 119.24(17) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 121.93(18) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C33 C34 C29 119.02(17) . . ?
C33 C34 C38 118.51(16) . . ?
C29 C34 C38 122.44(16) . . ?
C30 C35 C37 109.98(16) . . ?
C30 C35 C36 114.46(15) . . ?
C37 C35 C36 110.25(16) . . ?
C30 C35 H35A 107.3 . . ?
C37 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 112.25(17) . . ?
C34 C38 C40 111.31(17) . . ?
C39 C38 C40 109.66(17) . . ?
C34 C38 H38A 107.8 . . ?
C39 C38 H38A 107.8 . . ?
C40 C38 H38A 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 122.23(15) . . ?
N4 C41 C46 118.19(15) . . ?
C42 C41 C46 119.48(16) . . ?
C43 C42 C41 118.90(17) . . ?
C43 C42 C47 119.09(16) . . ?
C41 C42 C47 121.99(16) . . ?
C44 C43 C42 121.64(18) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 119.50(17) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C44 C45 C46 121.07(18) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C45 C46 C41 119.40(17) . . ?
C45 C46 C50 120.95(16) . . ?
C41 C46 C50 119.66(15) . . ?
C48 C47 C42 111.80(18) . . ?
C49' C47 C42 111.9(6) . . ?
C49' C47 C48' 113.0(8) . . ?
C42 C47 C48' 111.8(6) . . ?
C48 C47 C49 109.5(2) . . ?
C42 C47 C49 112.79(17) . . ?
C48 C47 H47A 107.5 . . ?
C42 C47 H47A 107.5 . . ?
C49 C47 H47A 107.5 . . ?
C49' C47 H47B 106.6 . . ?
C42 C47 H47B 106.6 . . ?
C48' C47 H47B 106.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C46 C50 C52 114.90(15) . . ?
C46 C50 C51 111.53(15) . . ?
C52 C50 C51 108.50(15) . . ?
C46 C50 H50A 107.2 . . ?
C52 C50 H50A 107.2 . . ?
C51 C50 H50A 107.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1S K1 O2S 83.12(5) . . ?
O1S K1 N3 115.58(5) . . ?
O2S K1 N3 138.81(4) . . ?
O1S K1 C3 97.37(5) . . ?
O2S K1 C3 114.13(5) . . ?
N3 K1 C3 100.11(4) . . ?
O1S K1 C4 108.18(5) . . ?
O2S K1 C4 91.06(5) . . ?
N3 K1 C4 114.34(4) . . ?
C3 K1 C4 26.36(5) . . ?
O1S K1 N1 109.51(5) . . ?
O2S K1 N1 136.85(4) . . ?
N3 K1 N1 73.94(4) . . ?
C3 K1 N1 26.18(4) . . ?
C4 K1 N1 45.87(4) . . ?
O1S K1 C29 93.15(5) . . ?
O2S K1 C29 128.04(5) . . ?
N3 K1 C29 25.93(4) . . ?
C3 K1 C29 117.73(5) . . ?
C4 K1 C29 137.94(5) . . ?
N1 K1 C29 93.26(4) . . ?
O1S K1 C1S 24.39(5) . . ?
O2S K1 C1S 84.88(6) . . ?
N3 K1 C1S 98.47(5) . . ?
C3 K1 C1S 118.94(6) . . ?
C4 K1 C1S 132.56(5) . . ?
N1 K1 C1S 123.58(5) . . ?
C29 K1 C1S 73.32(5) . . ?
O1S K1 C5S 65.86(5) . . ?
O2S K1 C5S 22.24(5) . . ?
N3 K1 C5S 158.32(5) . . ?
C3 K1 C5S 101.11(6) . . ?
C4 K1 C5S 83.79(6) . . ?
N1 K1 C5S 127.08(5) . . ?
C29 K1 C5S 138.26(5) . . ?
C1S K1 C5S 74.95(6) . . ?
O1S K1 Dy1 127.37(4) . . ?
O2S K1 Dy1 149.22(4) . . ?
N3 K1 Dy1 38.31(3) . . ?
C3 K1 Dy1 63.21(3) . . ?
C4 K1 Dy1 76.35(3) . . ?
N1 K1 Dy1 37.42(3) . . ?
C29 K1 Dy1 62.05(3) . . ?
C1S K1 Dy1 124.31(5) . . ?
C5S K1 Dy1 158.85(4) . . ?
C4S O1S C1S 106.23(17) . . ?
C4S O1S K1 145.86(14) . . ?
C1S O1S K1 105.72(13) . . ?
O1S C1S C2S 106.0(2) . . ?
O1S C1S K1 49.88(10) . . ?
C2S C1S K1 149.27(19) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
K1 C1S H1SA 97.3 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
K1 C1S H1SB 70.4 . . ?
H1SA C1S H1SB 108.7 . . ?
C8S' O2S C5S 103.5(5) . . ?
C5S O2S C8S 109.5(7) . . ?
C8S' O2S K1 143.5(5) . . ?
C5S O2S K1 113.01(12) . . ?
C8S O2S K1 136.1(7) . . ?
C1S C2S C3S 105.4(2) . . ?
C1S C2S H2SA 110.7 . . ?
C3S C2S H2SA 110.7 . . ?
C1S C2S H2SB 110.7 . . ?
C3S C2S H2SB 110.7 . . ?
H2SA C2S H2SB 108.8 . . ?
C4S C3S C2S 103.7(2) . . ?
C4S C3S H3SA 111.0 . . ?
C2S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
O1S C4S C3S 105.13(19) . . ?
O1S C4S H4SA 110.7 . . ?
C3S C4S H4SA 110.7 . . ?
O1S C4S H4SB 110.7 . . ?
C3S C4S H4SB 110.7 . . ?
H4SA C4S H4SB 108.8 . . ?
O2S C5S C6S 105.31(17) . . ?
O2S C5S K1 44.75(9) . . ?
C6S C5S K1 134.52(15) . . ?
O2S C5S H5SA 110.7 . . ?
C6S C5S H5SA 110.7 . . ?
K1 C5S H5SA 112.3 . . ?
O2S C5S H5SB 110.7 . . ?
C6S C5S H5SB 110.7 . . ?
K1 C5S H5SB 68.3 . . ?
H5SA C5S H5SB 108.8 . . ?
C7S' C6S C5S 104.8(3) . . ?
C5S C6S C7S 99.5(7) . . ?
C5S C6S H6SA 111.9 . . ?
C7S C6S H6SA 111.9 . . ?
C5S C6S H6SB 111.9 . . ?
C7S C6S H6SB 111.9 . . ?
H6SA C6S H6SB 109.6 . . ?
C8S C7S C6S 104.9(10) . . ?
C8S C7S H7SA 110.8 . . ?
C6S C7S H7SA 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
H7SA C7S H7SB 108.8 . . ?
C7S C8S O2S 105.4(10) . . ?
C7S C8S H8SA 110.7 . . ?
O2S C8S H8SA 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
O2S C8S H8SB 110.7 . . ?
H8SA C8S H8SB 108.8 . . ?
C6S C7S' C8S' 102.1(6) . . ?
C6S C7S' H7SC 111.3 . . ?
C8S' C7S' H7SC 111.3 . . ?
C6S C7S' H7SD 111.3 . . ?
C8S' C7S' H7SD 111.3 . . ?
H7SC C7S' H7SD 109.2 . . ?
O2S C8S' C7S' 104.2(6) . . ?
O2S C8S' H8SC 110.9 . . ?
C7S' C8S' H8SC 110.9 . . ?
O2S C8S' H8SD 110.9 . . ?
C7S' C8S' H8SD 110.9 . . ?
H8SC C8S' H8SD 108.9 . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_dydadme2kthf2
_database_code_depnum_ccdc_archive 'CCDC 1994538'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H96 Dy K N4 O2'
_chemical_formula_sum            'C64 H96 Dy K N4 O2'
_chemical_formula_weight         1155.04

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'
K K 0.2009 0.2494 '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'

_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'

_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.
;

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                   10.98330(10)
_cell_length_b                   27.4951(3)
_cell_length_c                   20.5502(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.2020(10)
_cell_angle_gamma                90
_cell_volume                     6142.41(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    38820
_cell_measurement_theta_min      3.2770
_cell_measurement_theta_max      29.3210

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.37.35. Empirical absorption correction using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            174348
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17942
_reflns_number_gt                13518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis Pro 1.171.37.35'
_computing_cell_refinement       'CrysAlis Pro 1.171.37.35'
_computing_data_reduction        'CrysAlis Pro 1.171.37.35'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17942
_refine_ls_number_parameters     972
_refine_ls_number_restraints     1364
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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_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 0.33715(2) 0.56688(2) 0.20953(2) 0.02844(3) Uani 1 1 d . . . . .
K1 K 0.30770(6) 0.66431(2) 0.39368(3) 0.06258(17) Uani 1 1 d D . . . .
N1 N 0.17179(16) 0.57268(7) 0.26075(9) 0.0364(4) Uani 1 1 d D . . . .
N2 N 0.30245(17) 0.48761(6) 0.22916(9) 0.0361(4) Uani 1 1 d D . . . .
N3 N 0.48395(15) 0.61583(6) 0.25996(8) 0.0312(4) Uani 1 1 d . . . . .
N4 N 0.37678(16) 0.61182(6) 0.12358(8) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.1113(2) 0.53372(9) 0.22401(11) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.1742(2) 0.49353(9) 0.20837(11) 0.0390(5) Uani 1 1 d . . . . .
C3 C -0.0229(2) 0.54210(12) 0.19637(13) 0.0551(7) Uani 1 1 d . . . . .
H3A H -0.065484 0.556890 0.230212 0.083 Uiso 1 1 calc R U . . .
H3B H -0.061710 0.510935 0.182751 0.083 Uiso 1 1 calc R U . . .
H3C H -0.028052 0.563887 0.158335 0.083 Uiso 1 1 calc R U . . .
C4 C 0.1158(3) 0.45655(10) 0.15793(13) 0.0530(7) Uani 1 1 d . . . . .
H4A H 0.026038 0.458768 0.154101 0.080 Uiso 1 1 calc R U . . .
H4B H 0.142268 0.423713 0.172140 0.080 Uiso 1 1 calc R U . . .
H4C H 0.141705 0.463412 0.115150 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0937(9) 0.6015(4) 0.2963(5) 0.048(3) Uani 0.41(2) 1 d DG . P A 1
C6 C 0.0524(11) 0.5884(4) 0.3548(6) 0.054(3) Uani 0.41(2) 1 d DG . P A 1
C7 C -0.0118(13) 0.6218(6) 0.3876(5) 0.076(3) Uani 0.41(2) 1 d G . P A 1
H7A H -0.040049 0.612918 0.427560 0.091 Uiso 0.41(2) 1 calc R U P A 1
C8 C -0.0347(14) 0.6683(6) 0.3620(7) 0.088(4) Uani 0.41(2) 1 d G . P A 1
H8A H -0.078562 0.691097 0.384503 0.105 Uiso 0.41(2) 1 calc R U P A 1
C9 C 0.0066(12) 0.6813(4) 0.3036(8) 0.067(3) Uani 0.41(2) 1 d G . P A 1
H9A H -0.009011 0.713055 0.286129 0.080 Uiso 0.41(2) 1 calc R U P A 1
C10 C 0.0708(10) 0.6479(5) 0.2707(5) 0.042(2) Uani 0.41(2) 1 d DG . P A 1
C11 C 0.0728(13) 0.5380(5) 0.3847(10) 0.073(4) Uani 0.41(2) 1 d D . P A 1
H11A H 0.124450 0.517871 0.358603 0.088 Uiso 0.41(2) 1 calc R U P A 1
C12 C 0.118(3) 0.5329(14) 0.4584(11) 0.074(5) Uani 0.41(2) 1 d D . P A 1
H12A H 0.189817 0.554051 0.470482 0.111 Uiso 0.41(2) 1 calc R U P A 1
H12B H 0.141552 0.499079 0.468513 0.111 Uiso 0.41(2) 1 calc R U P A 1
H12C H 0.052470 0.542496 0.483386 0.111 Uiso 0.41(2) 1 calc R U P A 1
C13 C -0.0630(14) 0.5218(6) 0.3709(7) 0.078(3) Uani 0.41(2) 1 d D U P A 1
H13A H -0.089713 0.521016 0.323328 0.117 Uiso 0.41(2) 1 calc R U P A 1
H13B H -0.114104 0.544828 0.391346 0.117 Uiso 0.41(2) 1 calc R U P A 1
H13C H -0.071323 0.489278 0.389279 0.117 Uiso 0.41(2) 1 calc R U P A 1
C14 C 0.0987(14) 0.6722(6) 0.2077(6) 0.043(2) Uani 0.41(2) 1 d D . P A 1
H14A H 0.120367 0.642741 0.183100 0.052 Uiso 0.41(2) 1 calc R U P A 1
C15 C -0.008(2) 0.6919(15) 0.1583(18) 0.079(6) Uani 0.41(2) 1 d D . P A 1
H15A H -0.074519 0.667912 0.152009 0.119 Uiso 0.41(2) 1 calc R U P A 1
H15B H 0.021020 0.698280 0.116174 0.119 Uiso 0.41(2) 1 calc R U P A 1
H15C H -0.038455 0.722221 0.175267 0.119 Uiso 0.41(2) 1 calc R U P A 1
C16 C 0.2140(17) 0.7027(8) 0.2047(12) 0.060(4) Uani 0.41(2) 1 d D . P A 1
H16A H 0.285055 0.686868 0.230372 0.090 Uiso 0.41(2) 1 calc R U P A 1
H16B H 0.202737 0.735113 0.222843 0.090 Uiso 0.41(2) 1 calc R U P A 1
H16C H 0.228252 0.705853 0.158837 0.090 Uiso 0.41(2) 1 calc R U P A 1
C5' C 0.1061(6) 0.6075(3) 0.2946(4) 0.0359(15) Uani 0.59(2) 1 d DG U P A 2
C6' C 0.0696(7) 0.5929(2) 0.3536(4) 0.058(2) Uani 0.59(2) 1 d DG . P A 2
C7' C 0.0156(9) 0.6262(4) 0.3916(3) 0.077(2) Uani 0.59(2) 1 d G . P A 2
H7'A H -0.009292 0.616245 0.431977 0.093 Uiso 0.59(2) 1 calc R U P A 2
C8' C -0.0019(11) 0.6741(4) 0.3706(5) 0.080(3) Uani 0.59(2) 1 d G . P A 2
H8'A H -0.038769 0.696830 0.396596 0.096 Uiso 0.59(2) 1 calc R U P A 2
C9' C 0.0346(11) 0.6887(3) 0.3116(5) 0.060(2) Uani 0.59(2) 1 d G . P A 2
H9'A H 0.022657 0.721379 0.297208 0.073 Uiso 0.59(2) 1 calc R U P A 2
C10' C 0.0886(8) 0.6554(3) 0.2735(3) 0.0469(17) Uani 0.59(2) 1 d DG . P A 2
C11' C 0.0835(9) 0.5403(3) 0.3779(7) 0.069(3) Uani 0.59(2) 1 d D . P A 2
H11B H 0.151747 0.526329 0.356364 0.083 Uiso 0.59(2) 1 calc R U P A 2
C12' C 0.1323(19) 0.5414(9) 0.4517(8) 0.073(3) Uani 0.59(2) 1 d D . P A 2
H12D H 0.206953 0.561364 0.459245 0.109 Uiso 0.59(2) 1 calc R U P A 2
H12E H 0.151575 0.508216 0.467259 0.109 Uiso 0.59(2) 1 calc R U P A 2
H12F H 0.069668 0.555317 0.475700 0.109 Uiso 0.59(2) 1 calc R U P A 2
C13' C -0.0220(12) 0.5024(6) 0.3667(5) 0.090(3) Uani 0.59(2) 1 d D . P A 2
H13D H -0.037630 0.493577 0.320022 0.135 Uiso 0.59(2) 1 calc R U P A 2
H13E H -0.096800 0.516298 0.380012 0.135 Uiso 0.59(2) 1 calc R U P A 2
H13F H 0.001726 0.473243 0.392957 0.135 Uiso 0.59(2) 1 calc R U P A 2
C14' C 0.1230(11) 0.6671(4) 0.2057(4) 0.051(2) Uani 0.59(2) 1 d D . P A 2
H14B H 0.152988 0.637892 0.183713 0.061 Uiso 0.59(2) 1 calc R U P A 2
C15' C 0.0099(14) 0.6906(10) 0.1647(12) 0.080(4) Uani 0.59(2) 1 d D . P A 2
H15D H -0.057241 0.666882 0.157684 0.120 Uiso 0.59(2) 1 calc R U P A 2
H15E H 0.031279 0.701006 0.122158 0.120 Uiso 0.59(2) 1 calc R U P A 2
H15F H -0.016208 0.718878 0.188262 0.120 Uiso 0.59(2) 1 calc R U P A 2
C16' C 0.2236(14) 0.7052(6) 0.2229(9) 0.075(4) Uani 0.59(2) 1 d D . P A 2
H16D H 0.295692 0.689929 0.248422 0.112 Uiso 0.59(2) 1 calc R U P A 2
H16E H 0.193003 0.731174 0.248860 0.112 Uiso 0.59(2) 1 calc R U P A 2
H16F H 0.246630 0.718886 0.182313 0.112 Uiso 0.59(2) 1 calc R U P A 2
C17 C 0.3578(6) 0.43988(13) 0.2374(4) 0.0349(14) Uani 0.62(2) 1 d DG . P B 1
C18 C 0.4600(7) 0.4280(2) 0.2078(4) 0.0421(14) Uani 0.62(2) 1 d DG . P B 1
C19 C 0.5100(9) 0.3815(3) 0.2152(4) 0.064(2) Uani 0.62(2) 1 d G . P B 1
H19A H 0.579826 0.373362 0.194928 0.076 Uiso 0.62(2) 1 calc R U P B 1
C20 C 0.4579(11) 0.34699(19) 0.2522(5) 0.072(3) Uani 0.62(2) 1 d G . P B 1
H20A H 0.492093 0.315251 0.257281 0.087 Uiso 0.62(2) 1 calc R U P B 1
C21 C 0.3557(10) 0.35892(17) 0.2818(4) 0.061(2) Uani 0.62(2) 1 d G . P B 1
H21A H 0.320113 0.335326 0.307156 0.073 Uiso 0.62(2) 1 calc R U P B 1
C22 C 0.3057(7) 0.40536(19) 0.2744(4) 0.0517(16) Uani 0.62(2) 1 d DG . P B 1
C23 C 0.5233(10) 0.4632(4) 0.1665(5) 0.0459(16) Uani 0.62(2) 1 d D . P B 1
H23A H 0.494020 0.496980 0.173463 0.055 Uiso 0.62(2) 1 calc R U P B 1
C24 C 0.4830(13) 0.4484(6) 0.0948(6) 0.075(3) Uani 0.62(2) 1 d D . P B 1
H24A H 0.393020 0.446469 0.086235 0.113 Uiso 0.62(2) 1 calc R U P B 1
H24B H 0.518195 0.416597 0.086706 0.113 Uiso 0.62(2) 1 calc R U P B 1
H24C H 0.511891 0.472669 0.065611 0.113 Uiso 0.62(2) 1 calc R U P B 1
C25 C 0.6637(10) 0.4617(9) 0.1825(8) 0.062(3) Uani 0.62(2) 1 d D . P B 1
H25A H 0.688015 0.465747 0.229908 0.093 Uiso 0.62(2) 1 calc R U P B 1
H25B H 0.699145 0.488032 0.159058 0.093 Uiso 0.62(2) 1 calc R U P B 1
H25C H 0.693854 0.430344 0.168618 0.093 Uiso 0.62(2) 1 calc R U P B 1
C26 C 0.2040(8) 0.4144(4) 0.3163(4) 0.0550(18) Uani 0.62(2) 1 d D . P B 1
H26A H 0.177408 0.449068 0.309338 0.066 Uiso 0.62(2) 1 calc R U P B 1
C27 C 0.2495(12) 0.4079(6) 0.3904(4) 0.068(3) Uani 0.62(2) 1 d D . P B 1
H27A H 0.320281 0.429191 0.403483 0.101 Uiso 0.62(2) 1 calc R U P B 1
H27B H 0.273923 0.373951 0.399116 0.101 Uiso 0.62(2) 1 calc R U P B 1
H27C H 0.183199 0.416320 0.415601 0.101 Uiso 0.62(2) 1 calc R U P B 1
C28 C 0.0899(11) 0.3825(5) 0.2976(5) 0.083(3) Uani 0.62(2) 1 d D U P B 1
H28A H 0.059224 0.386640 0.250790 0.124 Uiso 0.62(2) 1 calc R U P B 1
H28B H 0.025915 0.392107 0.323751 0.124 Uiso 0.62(2) 1 calc R U P B 1
H28C H 0.111788 0.348331 0.306414 0.124 Uiso 0.62(2) 1 calc R U P B 1
C17' C 0.3420(12) 0.4393(2) 0.2497(6) 0.043(3) Uani 0.38(2) 1 d DG . P B 2
C18' C 0.4413(12) 0.4237(3) 0.2201(6) 0.048(2) Uani 0.38(2) 1 d DG . P B 2
C19' C 0.4786(12) 0.3754(3) 0.2255(7) 0.055(3) Uani 0.38(2) 1 d G . P B 2
H19B H 0.546519 0.364780 0.205278 0.066 Uiso 0.38(2) 1 calc R U P B 2
C20' C 0.4166(14) 0.3426(2) 0.2605(9) 0.061(3) Uani 0.38(2) 1 d G . P B 2
H20B H 0.442128 0.309617 0.264169 0.073 Uiso 0.38(2) 1 calc R U P B 2
C21' C 0.3173(13) 0.3582(3) 0.2901(7) 0.061(3) Uani 0.38(2) 1 d G . P B 2
H21B H 0.274924 0.335793 0.313996 0.073 Uiso 0.38(2) 1 calc R U P B 2
C22' C 0.2800(11) 0.4065(3) 0.2847(6) 0.042(2) Uani 0.38(2) 1 d DG . P B 2
C23' C 0.5141(16) 0.4571(6) 0.1808(9) 0.052(3) Uani 0.38(2) 1 d D . P B 2
H23B H 0.492963 0.490526 0.194964 0.062 Uiso 0.38(2) 1 calc R U P B 2
C24' C 0.471(2) 0.4572(9) 0.1067(10) 0.074(5) Uani 0.38(2) 1 d D . P B 2
H24D H 0.381919 0.461703 0.098273 0.111 Uiso 0.38(2) 1 calc R U P B 2
H24E H 0.492858 0.426110 0.087954 0.111 Uiso 0.38(2) 1 calc R U P B 2
H24F H 0.511680 0.483790 0.086273 0.111 Uiso 0.38(2) 1 calc R U P B 2
C25' C 0.6545(17) 0.4556(16) 0.1951(14) 0.073(6) Uani 0.38(2) 1 d D . P B 2
H25D H 0.680630 0.459041 0.242533 0.109 Uiso 0.38(2) 1 calc R U P B 2
H25E H 0.688817 0.482345 0.171929 0.109 Uiso 0.38(2) 1 calc R U P B 2
H25F H 0.684024 0.424524 0.180115 0.109 Uiso 0.38(2) 1 calc R U P B 2
C26' C 0.1765(12) 0.4246(6) 0.3205(7) 0.062(3) Uani 0.38(2) 1 d D . P B 2
H26B H 0.166147 0.460258 0.312170 0.075 Uiso 0.38(2) 1 calc R U P B 2
C27' C 0.214(2) 0.4170(10) 0.3949(8) 0.082(6) Uani 0.38(2) 1 d D . P B 2
H27D H 0.295333 0.431063 0.408561 0.123 Uiso 0.38(2) 1 calc R U P B 2
H27E H 0.215920 0.382083 0.404778 0.123 Uiso 0.38(2) 1 calc R U P B 2
H27F H 0.153657 0.432932 0.418764 0.123 Uiso 0.38(2) 1 calc R U P B 2
C28' C 0.0520(14) 0.3999(7) 0.2995(8) 0.078(4) Uani 0.38(2) 1 d D . P B 2
H28D H 0.021846 0.408275 0.253712 0.117 Uiso 0.38(2) 1 calc R U P B 2
H28E H -0.007014 0.411186 0.327775 0.117 Uiso 0.38(2) 1 calc R U P B 2
H28F H 0.061651 0.364592 0.303706 0.117 Uiso 0.38(2) 1 calc R U P B 2
C29 C 0.55699(18) 0.60953(8) 0.20883(11) 0.0332(4) Uani 1 1 d . . . . .
C30 C 0.50554(19) 0.60686(8) 0.14397(10) 0.0328(4) Uani 1 1 d . . . . .
C31 C 0.6924(2) 0.59834(10) 0.22948(14) 0.0506(6) Uani 1 1 d . . . . .
H31A H 0.741528 0.616036 0.201008 0.076 Uiso 1 1 calc R U . . .
H31B H 0.706239 0.563321 0.225545 0.076 Uiso 1 1 calc R U . . .
H31C H 0.716783 0.608448 0.275214 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5816(2) 0.58938(10) 0.09207(13) 0.0505(6) Uani 1 1 d . . . . .
H32A H 0.667481 0.599344 0.104464 0.076 Uiso 1 1 calc R U . . .
H32B H 0.549220 0.603701 0.049439 0.076 Uiso 1 1 calc R U . . .
H32C H 0.577157 0.553840 0.088928 0.076 Uiso 1 1 calc R U . . .
C33 C 0.53959(15) 0.63354(5) 0.32254(5) 0.0368(5) Uani 1 1 d G . . . .
C34 C 0.54556(16) 0.60269(4) 0.37649(7) 0.0475(6) Uani 1 1 d DG . . . .
C35 C 0.59158(18) 0.61969(6) 0.43886(6) 0.0611(8) Uani 1 1 d G . . . .
H35A H 0.595656 0.598610 0.475738 0.073 Uiso 1 1 calc R U . . .
C36 C 0.63163(19) 0.66753(6) 0.44729(6) 0.0683(9) Uani 1 1 d G . . . .
H36A H 0.663087 0.679149 0.489918 0.082 Uiso 1 1 calc R U . . .
C37 C 0.62567(18) 0.69838(5) 0.39334(8) 0.0619(8) Uani 1 1 d G . . . .
H37A H 0.653041 0.731076 0.399094 0.074 Uiso 1 1 calc R U . . .
C38 C 0.57965(16) 0.68138(5) 0.33096(7) 0.0450(6) Uani 1 1 d DG . . . .
C39 C 0.5289(5) 0.54739(14) 0.3657(3) 0.0443(9) Uani 0.506(5) 1 d D U P C 1
H39A H 0.514256 0.541738 0.317139 0.053 Uiso 0.506(5) 1 calc R U P C 1
C40 C 0.4113(5) 0.5328(2) 0.3925(3) 0.0665(18) Uani 0.506(5) 1 d D . P C 1
H40A H 0.341013 0.550043 0.368230 0.100 Uiso 0.506(5) 1 calc R U P C 1
H40B H 0.418764 0.541278 0.439237 0.100 Uiso 0.506(5) 1 calc R U P C 1
H40C H 0.398661 0.497623 0.387306 0.100 Uiso 0.506(5) 1 calc R U P C 1
C41 C 0.6348(6) 0.5139(3) 0.3944(4) 0.095(3) Uani 0.506(5) 1 d D . P C 1
H41A H 0.710059 0.523325 0.377119 0.142 Uiso 0.506(5) 1 calc R U P C 1
H41B H 0.614125 0.480129 0.382002 0.142 Uiso 0.506(5) 1 calc R U P C 1
H41C H 0.647951 0.516725 0.442433 0.142 Uiso 0.506(5) 1 calc R U P C 1
C39' C 0.4852(5) 0.55240(15) 0.3737(3) 0.0443(9) Uani 0.494(5) 1 d D U P C 2
H39B H 0.405927 0.553990 0.343057 0.053 Uiso 0.494(5) 1 calc R U P C 2
C40' C 0.4593(7) 0.5318(2) 0.4394(3) 0.072(2) Uani 0.494(5) 1 d D . P C 2
H40D H 0.418344 0.500228 0.432101 0.108 Uiso 0.494(5) 1 calc R U P C 2
H40E H 0.406032 0.554285 0.459289 0.108 Uiso 0.494(5) 1 calc R U P C 2
H40F H 0.537043 0.527742 0.468839 0.108 Uiso 0.494(5) 1 calc R U P C 2
C41' C 0.5726(6) 0.5184(2) 0.3442(3) 0.0604(17) Uani 0.494(5) 1 d D . P C 2
H41D H 0.586651 0.530733 0.301209 0.091 Uiso 0.494(5) 1 calc R U P C 2
H41E H 0.536246 0.485792 0.339056 0.091 Uiso 0.494(5) 1 calc R U P C 2
H41F H 0.651158 0.516672 0.373552 0.091 Uiso 0.494(5) 1 calc R U P C 2
C42 C 0.5770(2) 0.71716(9) 0.27447(13) 0.0560(7) Uani 1 1 d D . . . .
H42A H 0.535080 0.701004 0.233744 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5049(3) 0.76334(11) 0.28572(18) 0.0799(10) Uani 1 1 d D . . . .
H43A H 0.421976 0.754504 0.293839 0.120 Uiso 1 1 calc R U . . .
H43B H 0.499385 0.784136 0.246677 0.120 Uiso 1 1 calc R U . . .
H43C H 0.547301 0.780941 0.323841 0.120 Uiso 1 1 calc R U . . .
C44 C 0.7070(3) 0.73099(12) 0.26283(18) 0.0761(9) Uani 1 1 d D . . . .
H44A H 0.750847 0.701781 0.251750 0.114 Uiso 1 1 calc R U . . .
H44B H 0.751130 0.745756 0.302789 0.114 Uiso 1 1 calc R U . . .
H44C H 0.702302 0.754316 0.226498 0.114 Uiso 1 1 calc R U . . .
C45 C 0.33668(14) 0.63093(5) 0.05905(5) 0.0365(5) Uani 1 1 d G . . . .
C46 C 0.25986(15) 0.60285(5) 0.01430(7) 0.0425(5) Uani 1 1 d DG . . . .
C47 C 0.22588(16) 0.61935(6) -0.04964(7) 0.0557(7) Uani 1 1 d G . . . .
H47A H 0.173374 0.600160 -0.080227 0.067 Uiso 1 1 calc R U . . .
C48 C 0.26871(18) 0.66393(6) -0.06884(6) 0.0618(8) Uani 1 1 d G . . . .
H48A H 0.245479 0.675201 -0.112549 0.074 Uiso 1 1 calc R U . . .
C49 C 0.34553(18) 0.69200(5) -0.02410(8) 0.0596(7) Uani 1 1 d G . . . .
H49A H 0.374802 0.722469 -0.037220 0.072 Uiso 1 1 calc R U . . .
C50 C 0.37952(15) 0.67551(5) 0.03985(7) 0.0470(6) Uani 1 1 d DG . . . .
C51 C 0.2053(2) 0.55465(9) 0.03219(11) 0.0472(6) Uani 1 1 d D . . . .
H51A H 0.246731 0.545409 0.077002 0.057 Uiso 1 1 calc R U . . .
C52 C 0.0685(3) 0.56045(11) 0.03602(17) 0.0680(8) Uani 1 1 d D . . . .
H52A H 0.056666 0.586429 0.067171 0.102 Uiso 1 1 calc R U . . .
H52B H 0.035862 0.529863 0.050902 0.102 Uiso 1 1 calc R U . . .
H52C H 0.024947 0.568789 -0.007538 0.102 Uiso 1 1 calc R U . . .
C53 C 0.2259(3) 0.51323(10) -0.01455(14) 0.0593(7) Uani 1 1 d D . . . .
H53A H 0.314129 0.509778 -0.016461 0.089 Uiso 1 1 calc R U . . .
H53B H 0.182768 0.520492 -0.058574 0.089 Uiso 1 1 calc R U . . .
H53C H 0.194013 0.482855 0.001388 0.089 Uiso 1 1 calc R U . . .
C54 C 0.436(2) 0.7135(7) 0.0896(9) 0.055(3) Uani 0.46(7) 1 d D . P D 1
H54A H 0.432987 0.699941 0.134470 0.066 Uiso 0.46(7) 1 calc R U P D 1
C55 C 0.572(3) 0.7219(11) 0.0833(14) 0.074(4) Uani 0.46(7) 1 d D . P D 1
H55A H 0.618386 0.691938 0.094577 0.111 Uiso 0.46(7) 1 calc R U P D 1
H55B H 0.604882 0.747969 0.113383 0.111 Uiso 0.46(7) 1 calc R U P D 1
H55C H 0.579389 0.731289 0.038060 0.111 Uiso 0.46(7) 1 calc R U P D 1
C56 C 0.368(4) 0.7623(9) 0.0855(19) 0.081(6) Uani 0.46(7) 1 d D . P D 1
H56A H 0.279755 0.756469 0.085855 0.122 Uiso 0.46(7) 1 calc R U P D 1
H56B H 0.379515 0.779003 0.044772 0.122 Uiso 0.46(7) 1 calc R U P D 1
H56C H 0.400058 0.782519 0.123307 0.122 Uiso 0.46(7) 1 calc R U P D 1
C54' C 0.461(2) 0.7091(7) 0.0872(8) 0.062(3) Uani 0.54(7) 1 d D . P D 2
H54B H 0.463410 0.695331 0.132451 0.074 Uiso 0.54(7) 1 calc R U P D 2
C55' C 0.594(2) 0.7115(9) 0.0727(15) 0.081(4) Uani 0.54(7) 1 d D . P D 2
H55D H 0.628083 0.678543 0.072626 0.122 Uiso 0.54(7) 1 calc R U P D 2
H55E H 0.643684 0.730942 0.106699 0.122 Uiso 0.54(7) 1 calc R U P D 2
H55F H 0.595657 0.726577 0.029656 0.122 Uiso 0.54(7) 1 calc R U P D 2
C56' C 0.409(3) 0.7608(8) 0.0882(18) 0.081(5) Uani 0.54(7) 1 d D . P D 2
H56D H 0.323202 0.759307 0.096078 0.122 Uiso 0.54(7) 1 calc R U P D 2
H56E H 0.413233 0.776517 0.045794 0.122 Uiso 0.54(7) 1 calc R U P D 2
H56F H 0.457451 0.779518 0.123336 0.122 Uiso 0.54(7) 1 calc R U P D 2
O1 O 0.3220(6) 0.6447(4) 0.5213(2) 0.0758(18) Uani 0.715(7) 1 d D . P A 1
C57 C 0.2320(8) 0.6735(3) 0.5484(3) 0.115(3) Uani 0.715(7) 1 d D U P A 1
H57A H 0.151776 0.671835 0.519665 0.138 Uiso 0.715(7) 1 calc R U P A 1
H57B H 0.258563 0.707915 0.552131 0.138 Uiso 0.715(7) 1 calc R U P A 1
C58 C 0.2210(8) 0.6540(3) 0.6129(4) 0.107(3) Uani 0.715(7) 1 d D U P A 1
H58A H 0.133625 0.647834 0.617063 0.128 Uiso 0.715(7) 1 calc R U P A 1
H58B H 0.255288 0.677092 0.647729 0.128 Uiso 0.715(7) 1 calc R U P A 1
C59 C 0.2920(7) 0.6079(2) 0.6182(3) 0.096(2) Uani 0.715(7) 1 d D . P A 1
H59A H 0.336273 0.603369 0.663292 0.116 Uiso 0.715(7) 1 calc R U P A 1
H59B H 0.237325 0.579594 0.606750 0.116 Uiso 0.715(7) 1 calc R U P A 1
C60 C 0.3781(5) 0.6138(3) 0.5710(3) 0.0800(17) Uani 0.715(7) 1 d D . P A 1
H60A H 0.456012 0.628236 0.592691 0.096 Uiso 0.715(7) 1 calc R U P A 1
H60B H 0.396509 0.581889 0.552352 0.096 Uiso 0.715(7) 1 calc R U P A 1
O1' O 0.2843(15) 0.6457(11) 0.5201(6) 0.082(4) Uani 0.285(7) 1 d D . P A 2
C57' C 0.1770(12) 0.6416(8) 0.5567(10) 0.115(6) Uani 0.285(7) 1 d D . P A 2
H57C H 0.121845 0.670093 0.547849 0.138 Uiso 0.285(7) 1 calc R U P A 2
H57D H 0.129425 0.611682 0.544032 0.138 Uiso 0.285(7) 1 calc R U P A 2
C58' C 0.231(2) 0.6400(14) 0.6257(10) 0.205(18) Uani 0.285(7) 1 d D . P A 2
H58C H 0.261012 0.607103 0.639268 0.246 Uiso 0.285(7) 1 calc R U P A 2
H58D H 0.172335 0.651306 0.655034 0.246 Uiso 0.285(7) 1 calc R U P A 2
C59' C 0.3336(18) 0.6752(8) 0.6233(8) 0.138(6) Uani 0.285(7) 1 d D U P A 2
H59C H 0.303704 0.708353 0.610965 0.166 Uiso 0.285(7) 1 calc R U P A 2
H59D H 0.390724 0.676300 0.665186 0.166 Uiso 0.285(7) 1 calc R U P A 2
C60' C 0.3881(12) 0.6512(8) 0.5706(8) 0.098(5) Uani 0.285(7) 1 d D . P A 2
H60C H 0.452735 0.671649 0.555488 0.117 Uiso 0.285(7) 1 calc R U P A 2
H60D H 0.423763 0.619235 0.585120 0.117 Uiso 0.285(7) 1 calc R U P A 2
O2 O 0.3134(17) 0.7586(3) 0.4218(10) 0.086(4) Uani 0.53(2) 1 d D . P A 1
C61 C 0.406(2) 0.7806(7) 0.4687(12) 0.129(7) Uani 0.53(2) 1 d D . P A 1
H61A H 0.486478 0.780040 0.452161 0.155 Uiso 0.53(2) 1 calc R U P A 1
H61B H 0.414368 0.762624 0.510836 0.155 Uiso 0.53(2) 1 calc R U P A 1
C62 C 0.368(3) 0.8304(7) 0.4780(12) 0.203(11) Uani 0.53(2) 1 d D . P A 1
H62A H 0.439661 0.852633 0.485259 0.244 Uiso 0.53(2) 1 calc R U P A 1
H62B H 0.320846 0.833078 0.515447 0.244 Uiso 0.53(2) 1 calc R U P A 1
C63 C 0.290(3) 0.8404(5) 0.4148(11) 0.188(11) Uani 0.53(2) 1 d D . P A 1
H63A H 0.227775 0.865585 0.420234 0.225 Uiso 0.53(2) 1 calc R U P A 1
H63B H 0.340397 0.851646 0.381452 0.225 Uiso 0.53(2) 1 calc R U P A 1
C64 C 0.232(2) 0.7953(6) 0.3959(12) 0.124(7) Uani 0.53(2) 1 d D . P A 1
H64A H 0.153495 0.792465 0.413588 0.149 Uiso 0.53(2) 1 calc R U P A 1
H64B H 0.215893 0.792745 0.347429 0.149 Uiso 0.53(2) 1 calc R U P A 1
O2' O 0.2782(15) 0.7560(3) 0.4287(10) 0.070(3) Uani 0.47(2) 1 d D . P A 2
C61' C 0.3688(17) 0.7807(5) 0.4735(12) 0.095(5) Uani 0.47(2) 1 d D . P A 2
H61C H 0.451585 0.766906 0.472055 0.114 Uiso 0.47(2) 1 calc R U P A 2
H61D H 0.349573 0.778500 0.519014 0.114 Uiso 0.47(2) 1 calc R U P A 2
C62' C 0.3621(17) 0.8314(5) 0.4503(13) 0.142(8) Uani 0.47(2) 1 d D . P A 2
H62C H 0.413587 0.836592 0.415048 0.170 Uiso 0.47(2) 1 calc R U P A 2
H62D H 0.387802 0.854469 0.486666 0.170 Uiso 0.47(2) 1 calc R U P A 2
C63' C 0.2284(13) 0.8366(4) 0.4247(8) 0.096(4) Uani 0.47(2) 1 d D . P A 2
H63C H 0.179464 0.842220 0.460890 0.115 Uiso 0.47(2) 1 calc R U P A 2
H63D H 0.213828 0.863613 0.392678 0.115 Uiso 0.47(2) 1 calc R U P A 2
C64' C 0.1995(19) 0.7901(5) 0.3934(11) 0.081(3) Uani 0.47(2) 1 d D U P A 2
H64C H 0.112452 0.781448 0.394941 0.097 Uiso 0.47(2) 1 calc R U P A 2
H64D H 0.213386 0.791105 0.346881 0.097 Uiso 0.47(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.2309(17) . ?
Dy1 N3 2.2378(17) . ?
Dy1 N4 2.2483(17) . ?
Dy1 N2 2.2590(17) . ?
Dy1 C30 2.675(2) . ?
Dy1 C29 2.686(2) . ?
Dy1 C2 2.694(2) . ?
Dy1 C1 2.699(2) . ?
K1 O2' 2.654(9) . ?
K1 O2 2.654(9) . ?
K1 O1 2.660(5) . ?
K1 O1' 2.696(11) . ?
K1 C34 3.175(2) . ?
K1 C5' 3.194(7) . ?
K1 C10' 3.201(8) . ?
K1 C33 3.2253(18) . ?
K1 C6' 3.279(7) . ?
K1 C9' 3.293(10) . ?
K1 C5 3.342(12) . ?
K1 C35 3.356(2) . ?
N1 C1 1.420(3) . ?
N1 C5' 1.436(3) . ?
N1 C5 1.441(4) . ?
N2 C2 1.422(3) . ?
N2 C17' 1.442(4) . ?
N2 C17 1.446(3) . ?
N3 C29 1.421(3) . ?
N3 C33 1.4283(19) . ?
N4 C30 1.423(3) . ?
N4 C45 1.4360(19) . ?
C1 C2 1.366(3) . ?
C1 C3 1.519(3) . ?
C2 C4 1.527(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 C11 1.521(5) . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C14 1.527(5) . ?
C11 C12 1.533(5) . ?
C11 C13 1.543(5) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.529(5) . ?
C14 C15 1.536(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5' C6' 1.3900 . ?
C5' C10' 1.3900 . ?
C6' C7' 1.3900 . ?
C6' C11' 1.530(4) . ?
C7' C8' 1.3900 . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.3900 . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.3900 . ?
C9' H9'A 0.9500 . ?
C10' C14' 1.531(4) . ?
C11' C12' 1.535(4) . ?
C11' C13' 1.553(5) . ?
C11' H11B 1.0000 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C16' 1.526(5) . ?
C14' C15' 1.540(5) . ?
C14' H14B 1.0000 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 C23 1.520(4) . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C26 1.524(4) . ?
C23 C25 1.530(4) . ?
C23 C24 1.532(5) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.533(4) . ?
C26 C27 1.545(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C18' C23' 1.523(5) . ?
C19' C20' 1.3900 . ?
C19' H19B 0.9500 . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9500 . ?
C22' C26' 1.523(5) . ?
C23' C24' 1.529(5) . ?
C23' C25' 1.529(5) . ?
C23' H23B 1.0000 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C28' 1.531(5) . ?
C26' C27' 1.539(5) . ?
C26' H26B 1.0000 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29 C30 1.374(3) . ?
C29 C31 1.519(3) . ?
C30 C32 1.524(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 C39' 1.531(4) . ?
C34 C39 1.544(4) . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C42 1.519(3) . ?
C39 C40 1.529(4) . ?
C39 C41 1.535(4) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39' C41' 1.527(4) . ?
C39' C40' 1.527(4) . ?
C39' H39B 1.0000 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42 C44 1.529(3) . ?
C42 C43 1.531(3) . ?
C42 H42A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 C51 1.521(2) . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 C54 1.531(5) . ?
C50 C54' 1.534(5) . ?
C51 C52 1.525(3) . ?
C51 C53 1.527(3) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.533(5) . ?
C54 C56 1.533(5) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54' C56' 1.533(5) . ?
C54' C55' 1.534(5) . ?
C54' H54B 1.0000 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
O1 C60 1.402(8) . ?
O1 C57 1.440(8) . ?
C57 C58 1.449(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.486(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.457(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O1' C60' 1.436(14) . ?
O1' C57' 1.490(13) . ?
C57' C58' 1.457(16) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' C59' 1.494(17) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.467(14) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
O2 C64 1.398(11) . ?
O2 C61 1.432(11) . ?
C61 C62 1.453(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.478(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.420(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O2' C64' 1.404(10) . ?
O2' C61' 1.427(10) . ?
C61' C62' 1.473(15) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' C63' 1.493(15) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64' 1.447(11) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 N3 108.66(6) . . ?
N1 Dy1 N4 126.39(6) . . ?
N3 Dy1 N4 79.98(6) . . ?
N1 Dy1 N2 79.35(7) . . ?
N3 Dy1 N2 128.78(6) . . ?
N4 Dy1 N2 136.63(6) . . ?
N1 Dy1 C30 151.19(7) . . ?
N3 Dy1 C30 58.79(6) . . ?
N4 Dy1 C30 32.14(6) . . ?
N2 Dy1 C30 129.26(7) . . ?
N1 Dy1 C29 139.84(7) . . ?
N3 Dy1 C29 31.91(6) . . ?
N4 Dy1 C29 58.73(6) . . ?
N2 Dy1 C29 126.64(7) . . ?
C30 Dy1 C29 29.69(6) . . ?
N1 Dy1 C2 58.21(7) . . ?
N3 Dy1 C2 152.63(6) . . ?
N4 Dy1 C2 127.39(6) . . ?
N2 Dy1 C2 31.84(7) . . ?
C30 Dy1 C2 144.03(7) . . ?
C29 Dy1 C2 157.40(7) . . ?
N1 Dy1 C1 31.70(7) . . ?
N3 Dy1 C1 139.90(7) . . ?
N4 Dy1 C1 123.80(7) . . ?
N2 Dy1 C1 58.21(7) . . ?
C30 Dy1 C1 155.06(7) . . ?
C29 Dy1 C1 171.54(7) . . ?
C2 Dy1 C1 29.34(7) . . ?
O2 K1 O1 89.3(5) . . ?
O2' K1 O1' 83.5(8) . . ?
O2' K1 C34 132.2(4) . . ?
O2 K1 C34 123.4(4) . . ?
O1 K1 C34 93.86(16) . . ?
O1' K1 C34 101.5(4) . . ?
O2' K1 C5' 122.5(4) . . ?
O1' K1 C5' 111.7(6) . . ?
C34 K1 C5' 100.05(6) . . ?
O2' K1 C10' 100.1(4) . . ?
O1' K1 C10' 124.3(4) . . ?
C34 K1 C10' 114.40(13) . . ?
C5' K1 C10' 25.11(6) . . ?
O2' K1 C33 120.5(4) . . ?
O2 K1 C33 111.0(4) . . ?
O1 K1 C33 117.01(14) . . ?
O1' K1 C33 125.2(4) . . ?
C34 K1 C33 25.1 . . ?
C5' K1 C33 95.91(8) . . ?
C10' K1 C33 100.69(12) . . ?
O2' K1 C6' 120.8(4) . . ?
O1' K1 C6' 86.9(6) . . ?
C34 K1 C6' 106.97(12) . . ?
C5' K1 C6' 24.75(5) . . ?
C10' K1 C6' 43.60(9) . . ?
C33 K1 C6' 112.46(14) . . ?
O2' K1 C9' 78.9(4) . . ?
O1' K1 C9' 109.1(4) . . ?
C34 K1 C9' 139.03(15) . . ?
C5' K1 C9' 43.53(10) . . ?
C10' K1 C9' 24.66(7) . . ?
C33 K1 C9' 122.78(17) . . ?
C6' K1 C9' 50.04(12) . . ?
O2 K1 C5 128.9(5) . . ?
O1 K1 C5 115.0(3) . . ?
C34 K1 C5 100.20(9) . . ?
C33 K1 C5 97.27(9) . . ?
O2' K1 C35 114.6(4) . . ?
O2 K1 C35 107.7(4) . . ?
O1 K1 C35 74.39(14) . . ?
O1' K1 C35 82.9(4) . . ?
C34 K1 C35 24.4 . . ?
C5' K1 C35 121.99(8) . . ?
C10' K1 C35 138.74(14) . . ?
C33 K1 C35 42.9 . . ?
C6' K1 C35 121.79(11) . . ?
C9' K1 C35 163.39(15) . . ?
C5 K1 C35 121.53(13) . . ?
C1 N1 C5' 122.1(3) . . ?
C1 N1 C5 114.6(5) . . ?
C1 N1 Dy1 92.64(12) . . ?
C5' N1 Dy1 140.8(4) . . ?
C5 N1 Dy1 149.6(6) . . ?
C2 N2 C17' 116.0(5) . . ?
C2 N2 C17 121.4(3) . . ?
C2 N2 Dy1 91.20(12) . . ?
C17' N2 Dy1 152.8(5) . . ?
C17 N2 Dy1 144.9(3) . . ?
C29 N3 C33 119.56(16) . . ?
C29 N3 Dy1 91.71(12) . . ?
C33 N3 Dy1 144.04(12) . . ?
C30 N4 C45 117.90(16) . . ?
C30 N4 Dy1 90.67(11) . . ?
C45 N4 Dy1 149.13(12) . . ?
C2 C1 N1 121.4(2) . . ?
C2 C1 C3 122.1(2) . . ?
N1 C1 C3 116.1(2) . . ?
C2 C1 Dy1 75.13(13) . . ?
N1 C1 Dy1 55.66(10) . . ?
C3 C1 Dy1 139.94(17) . . ?
C1 C2 N2 122.3(2) . . ?
C1 C2 C4 121.4(2) . . ?
N2 C2 C4 115.5(2) . . ?
C1 C2 Dy1 75.53(13) . . ?
N2 C2 Dy1 56.96(10) . . ?
C4 C2 Dy1 135.96(16) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 N1 126.0(10) . . ?
C10 C5 N1 113.7(10) . . ?
C6 C5 K1 84.5(4) . . ?
C10 C5 K1 79.9(3) . . ?
N1 C5 K1 99.7(5) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C11 117.5(12) . . ?
C5 C6 C11 122.5(12) . . ?
C7 C6 K1 86.6(4) . . ?
C5 C6 K1 72.2(4) . . ?
C11 C6 K1 112.6(4) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 C14 107.5(12) . . ?
C5 C10 C14 132.4(12) . . ?
C9 C10 K1 86.5(4) . . ?
C5 C10 K1 76.2(3) . . ?
C14 C10 K1 110.4(4) . . ?
C6 C11 C12 119.3(18) . . ?
C6 C11 C13 96.1(10) . . ?
C12 C11 C13 109.0(7) . . ?
C6 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
C13 C11 H11A 110.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 122.8(12) . . ?
C10 C14 C15 119.2(14) . . ?
C16 C14 C15 109.7(7) . . ?
C10 C14 H14A 99.6 . . ?
C16 C14 H14A 99.6 . . ?
C15 C14 H14A 99.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6' C5' C10' 120.0 . . ?
C6' C5' N1 117.2(6) . . ?
C10' C5' N1 122.5(6) . . ?
C6' C5' K1 81.0(2) . . ?
C10' C5' K1 77.7(2) . . ?
N1 C5' K1 106.5(3) . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' C11' 118.0(8) . . ?
C5' C6' C11' 122.0(8) . . ?
C7' C6' K1 81.6(3) . . ?
C5' C6' K1 74.2(2) . . ?
C11' C6' K1 116.4(3) . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' K1 74.3(2) . . ?
C8' C7' K1 78.4(2) . . ?
C6' C7' H7'A 120.0 . . ?
C8' C7' H7'A 120.0 . . ?
K1 C7' H7'A 118.1 . . ?
C9' C8' C7' 120.0 . . ?
C9' C8' K1 74.7(2) . . ?
C7' C8' K1 77.8(2) . . ?
C9' C8' H8'A 120.0 . . ?
C7' C8' H8'A 120.0 . . ?
K1 C8' H8'A 118.4 . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' K1 81.3(2) . . ?
C10' C9' K1 74.0(3) . . ?
C8' C9' H9'A 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
K1 C9' H9'A 115.3 . . ?
C9' C10' C5' 120.0 . . ?
C9' C10' C14' 123.6(8) . . ?
C5' C10' C14' 116.2(8) . . ?
C9' C10' K1 81.4(3) . . ?
C5' C10' K1 77.1(2) . . ?
C14' C10' K1 115.5(3) . . ?
C6' C11' C12' 108.0(11) . . ?
C6' C11' C13' 123.3(10) . . ?
C12' C11' C13' 107.9(6) . . ?
C6' C11' H11B 105.4 . . ?
C12' C11' H11B 105.4 . . ?
C13' C11' H11B 105.4 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C16' C14' C10' 101.5(10) . . ?
C16' C14' C15' 109.9(6) . . ?
C10' C14' C15' 107.6(10) . . ?
C16' C14' H14B 112.4 . . ?
C10' C14' H14B 112.4 . . ?
C15' C14' H14B 112.4 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 N2 121.0(4) . . ?
C22 C17 N2 119.0(4) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 116.2(6) . . ?
C17 C18 C23 123.8(6) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 C26 113.5(5) . . ?
C17 C22 C26 126.1(5) . . ?
C18 C23 C25 113.0(9) . . ?
C18 C23 C24 105.9(8) . . ?
C25 C23 C24 110.1(5) . . ?
C18 C23 H23A 109.2 . . ?
C25 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 113.8(5) . . ?
C22 C26 C27 112.1(6) . . ?
C28 C26 C27 108.5(5) . . ?
C22 C26 H26A 107.4 . . ?
C28 C26 H26A 107.4 . . ?
C27 C26 H26A 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' N2 112.2(8) . . ?
C22' C17' N2 126.8(8) . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' C23' 116.6(9) . . ?
C17' C18' C23' 123.4(9) . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C21' C22' C26' 120.3(8) . . ?
C17' C22' C26' 119.6(8) . . ?
C18' C23' C24' 114.8(11) . . ?
C18' C23' C25' 118.2(16) . . ?
C24' C23' C25' 110.5(7) . . ?
C18' C23' H23B 103.8 . . ?
C24' C23' H23B 103.8 . . ?
C25' C23' H23B 103.8 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C22' C26' C28' 114.7(8) . . ?
C22' C26' C27' 108.9(11) . . ?
C28' C26' C27' 108.7(7) . . ?
C22' C26' H26B 108.1 . . ?
C28' C26' H26B 108.1 . . ?
C27' C26' H26B 108.1 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C30 C29 N3 121.79(18) . . ?
C30 C29 C31 120.7(2) . . ?
N3 C29 C31 116.86(19) . . ?
C30 C29 Dy1 74.70(12) . . ?
N3 C29 Dy1 56.38(10) . . ?
C31 C29 Dy1 139.05(16) . . ?
C29 C30 N4 122.32(18) . . ?
C29 C30 C32 120.4(2) . . ?
N4 C30 C32 116.45(19) . . ?
C29 C30 Dy1 75.61(12) . . ?
N4 C30 Dy1 57.19(10) . . ?
C32 C30 Dy1 135.29(16) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 N3 118.39(12) . . ?
C38 C33 N3 121.46(12) . . ?
C34 C33 K1 75.46(7) . . ?
C38 C33 K1 87.23(7) . . ?
N3 C33 K1 103.50(10) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C39' 123.4(2) . . ?
C35 C34 C39' 115.9(2) . . ?
C33 C34 C39 119.7(2) . . ?
C35 C34 C39 118.9(2) . . ?
C33 C34 K1 79.47(7) . . ?
C35 C34 K1 85.11(7) . . ?
C39' C34 K1 97.3(2) . . ?
C39 C34 K1 117.3(2) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 K1 87.34(7) . . ?
C34 C35 K1 70.52(6) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
K1 C35 H35A 112.3 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 C42 116.86(14) . . ?
C33 C38 C42 123.13(14) . . ?
C37 C38 K1 85.50(6) . . ?
C33 C38 K1 69.04(6) . . ?
C42 C38 K1 116.78(13) . . ?
C40 C39 C41 109.7(4) . . ?
C40 C39 C34 107.2(4) . . ?
C41 C39 C34 117.9(5) . . ?
C40 C39 H39A 107.2 . . ?
C41 C39 H39A 107.2 . . ?
C34 C39 H39A 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41' C39' C40' 109.3(4) . . ?
C41' C39' C34 106.0(4) . . ?
C40' C39' C34 115.8(4) . . ?
C41' C39' H39B 108.5 . . ?
C40' C39' H39B 108.5 . . ?
C34 C39' H39B 108.5 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39' C41' H41D 109.5 . . ?
C39' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C39' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C38 C42 C44 111.4(2) . . ?
C38 C42 C43 112.1(2) . . ?
C44 C42 C43 109.4(2) . . ?
C38 C42 H42A 108.0 . . ?
C44 C42 H42A 108.0 . . ?
C43 C42 H42A 108.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 N4 119.01(12) . . ?
C50 C45 N4 120.88(12) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 C51 123.15(13) . . ?
C47 C46 C51 116.80(13) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 C54 115.9(9) . . ?
C45 C50 C54 122.3(10) . . ?
C49 C50 C54' 117.2(8) . . ?
C45 C50 C54' 122.7(8) . . ?
C46 C51 C52 110.3(2) . . ?
C46 C51 C53 113.5(2) . . ?
C52 C51 C53 110.2(2) . . ?
C46 C51 H51A 107.5 . . ?
C52 C51 H51A 107.5 . . ?
C53 C51 H51A 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 110.8(15) . . ?
C50 C54 C56 114.3(18) . . ?
C55 C54 C56 109.8(6) . . ?
C50 C54 H54A 107.2 . . ?
C55 C54 H54A 107.2 . . ?
C56 C54 H54A 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C56' C54' C50 112.4(16) . . ?
C56' C54' C55' 109.2(6) . . ?
C50 C54' C55' 112.9(12) . . ?
C56' C54' H54B 107.3 . . ?
C50 C54' H54B 107.3 . . ?
C55' C54' H54B 107.3 . . ?
C54' C55' H55D 109.5 . . ?
C54' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C54' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C54' C56' H56D 109.5 . . ?
C54' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C54' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C60 O1 C57 107.7(4) . . ?
C60 O1 K1 143.1(5) . . ?
C57 O1 K1 108.8(4) . . ?
O1 C57 C58 107.6(5) . . ?
O1 C57 K1 47.6(3) . . ?
C58 C57 K1 152.7(4) . . ?
O1 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
K1 C57 H57A 75.8 . . ?
O1 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
K1 C57 H57B 92.0 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 C59 105.8(5) . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58B 110.6 . . ?
C59 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C58 103.8(5) . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59B 111.0 . . ?
C58 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
O1 C60 C59 107.1(4) . . ?
O1 C60 H60A 110.3 . . ?
C59 C60 H60A 110.3 . . ?
O1 C60 H60B 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
C60' O1' C57' 104.3(10) . . ?
C60' O1' K1 120.1(12) . . ?
C57' O1' K1 133.7(11) . . ?
C58' C57' O1' 104.7(12) . . ?
C58' C57' H57C 110.8 . . ?
O1' C57' H57C 110.8 . . ?
C58' C57' H57D 110.8 . . ?
O1' C57' H57D 110.8 . . ?
H57C C57' H57D 108.9 . . ?
C57' C58' C59' 98.7(15) . . ?
C57' C58' H58C 112.0 . . ?
C59' C58' H58C 112.0 . . ?
C57' C58' H58D 112.0 . . ?
C59' C58' H58D 112.0 . . ?
H58C C58' H58D 109.7 . . ?
C60' C59' C58' 97.1(15) . . ?
C60' C59' H59C 112.3 . . ?
C58' C59' H59C 112.3 . . ?
C60' C59' H59D 112.3 . . ?
C58' C59' H59D 112.3 . . ?
H59C C59' H59D 109.9 . . ?
O1' C60' C59' 102.4(12) . . ?
O1' C60' H60C 111.3 . . ?
C59' C60' H60C 111.3 . . ?
O1' C60' H60D 111.3 . . ?
C59' C60' H60D 111.3 . . ?
H60C C60' H60D 109.2 . . ?
C64 O2 C61 107.7(9) . . ?
C64 O2 K1 128.9(11) . . ?
C61 O2 K1 123.4(11) . . ?
O2 C61 C62 107.3(10) . . ?
O2 C61 H61A 110.3 . . ?
C62 C61 H61A 110.3 . . ?
O2 C61 H61B 110.3 . . ?
C62 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 C63 101.6(14) . . ?
C61 C62 H62A 111.5 . . ?
C63 C62 H62A 111.5 . . ?
C61 C62 H62B 111.5 . . ?
C63 C62 H62B 111.5 . . ?
H62A C62 H62B 109.3 . . ?
C64 C63 C62 104.9(12) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
O2 C64 C63 107.0(11) . . ?
O2 C64 H64A 110.3 . . ?
C63 C64 H64A 110.3 . . ?
O2 C64 H64B 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
C64' O2' C61' 109.6(8) . . ?
C64' O2' K1 125.7(10) . . ?
C61' O2' K1 121.8(10) . . ?
O2' C61' C62' 104.1(10) . . ?
O2' C61' H61C 110.9 . . ?
C62' C61' H61C 110.9 . . ?
O2' C61' H61D 110.9 . . ?
C62' C61' H61D 110.9 . . ?
H61C C61' H61D 108.9 . . ?
C61' C62' C63' 101.8(12) . . ?
C61' C62' H62C 111.4 . . ?
C63' C62' H62C 111.4 . . ?
C61' C62' H62D 111.4 . . ?
C63' C62' H62D 111.4 . . ?
H62C C62' H62D 109.3 . . ?
C64' C63' C62' 102.4(10) . . ?
C64' C63' H63C 111.3 . . ?
C62' C63' H63C 111.3 . . ?
C64' C63' H63D 111.3 . . ?
C62' C63' H63D 111.3 . . ?
H63C C63' H63D 109.2 . . ?
O2' C64' C63' 106.3(9) . . ?
O2' C64' H64C 110.5 . . ?
C63' C64' H64C 110.5 . . ?
O2' C64' H64D 110.5 . . ?
C63' C64' H64D 110.5 . . ?
H64C C64' H64D 108.7 . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.063

