# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_p21nnn
_database_code_depnum_ccdc_archive 'CCDC 1815465'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H73 Dy N4 O13 Zn, C57 H76 Dy N4 O13 Zn, 2(C H4 O), C2 H3 N'
_chemical_formula_sum            'C117 H160 Dy2 N9 O28 Zn2'
_chemical_formula_weight         2596.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.7435(11)
_cell_length_b                   30.6695(7)
_cell_length_c                   27.5210(15)
_cell_angle_alpha                90
_cell_angle_beta                 120.528(3)
_cell_angle_gamma                90
_cell_volume                     14354.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4480
_cell_measurement_theta_min      2.3180
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5364
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56836
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.122
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   1.00    5.00    --  -40.98  77.00  90.00   25
  2  ω    -67.00  32.00   1.00    5.00    --  -40.98  57.00 -30.00   99
  3  ω    -73.00 -46.00   1.00    5.00    --  -40.98  77.00  90.00   27
  4  ω    -91.00  -3.00   1.00    5.00    --  -40.98 125.00 150.00   88
  5  ω     82.00 135.00   1.00   10.00    --  106.95  45.00  30.00   53
  6  ω     81.00 173.00   1.00   10.00    --  106.95  45.00 -60.00   92
  7  ω     97.00 178.00   1.00   10.00    --  106.95 125.00-180.00   81
  8  ω     33.00 128.00   1.00   10.00    --  106.95 -30.00 120.00   95
  9  ω     75.00 102.00   1.00   10.00    --  106.95 -94.00 -30.00   27
 10  ω     42.00  68.00   1.00   10.00    --  106.95 -94.00 -30.00   26
 11  ω     38.00 105.00   1.00   10.00    --  106.95 -94.00 120.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0132665000
_diffrn_orient_matrix_UB_12      -0.0283654000
_diffrn_orient_matrix_UB_13      0.0485505000
_diffrn_orient_matrix_UB_21      -0.0761783000
_diffrn_orient_matrix_UB_22      -0.0067000000
_diffrn_orient_matrix_UB_23      -0.0326666000
_diffrn_orient_matrix_UB_31      0.0216351000
_diffrn_orient_matrix_UB_32      -0.0408898000
_diffrn_orient_matrix_UB_33      -0.0283189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18199
_reflns_number_total             27803
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         3.582
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         27803
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.032
_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)+(0.1303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C105-C106
 1.25 with sigma of 0.02
 C106-C105
 1.25 with sigma of 0.02
 C107-C108
 1.25 with sigma of 0.02
 C108-C107
 1.25 with sigma of 0.02
 O20-C107
 1.25 with sigma of 0.02
 C107-O20
 1.25 with sigma of 0.02
 C107-O19
 1.25 with sigma of 0.02
 O19-C107
 1.25 with sigma of 0.02
 O27-C114
 1.35 with sigma of 0.02
 C114-O27
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C100) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C107) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(C108)
\\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O22)
\\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C41(H41A,H41B), C67(H67A,H67B), C93(H93A,H93B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C3(H3), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16),
 C29(H29), C31(H31), C33(H33), C38(H38), C40(H40), C42(H42), N6(H6), N8(H8),
 C55(H55), C57(H57), C59(H59), C64(H64), C66(H66), C68(H68), C81(H81), C83(H83),
  C85(H85), C90(H90), C92(H92), C94(H94)
4.c X=CH2 refined with riding coordinates:
 C17(H17A,H17B), C43(H43A,H43B), C69(H69A,H69B), C95(H95A,H95B)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C106(H10P,H10Q,
 H10R), C109(H10S,H10T,H10U), C112(H11J,H11K,H11L), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C108(H10M,H10N,H10O), C110(H11A,
 H11B,H11C), C111(H11D,H11E,H11F), C113(H11G,H11H,H11I), C114(H11M,H11N,H11O),
 C117(H11P,H11Q,H11R), C115(H11S,H11T,H11U)
4.e Idealised tetrahedral OH refined as rotating group:
 O27(H27), O28(H28)
;
_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 -0.46967(2) 0.23203(2) -0.74476(2) 0.03271(12) Uani 1 1 d . . . . .
Zn1 Zn -0.50683(6) -0.01841(3) -0.78464(4) 0.0443(3) Uani 1 1 d . . . . .
O1 O -0.5826(3) 0.24439(15) -0.82379(18) 0.0337(10) Uani 1 1 d . . . . .
O2 O -0.3931(3) 0.16785(14) -0.7000(2) 0.0381(11) Uani 1 1 d . . . . .
O3 O -0.4624(3) 0.04208(16) -0.7632(2) 0.0533(15) Uani 1 1 d . . . . .
O4 O -0.3752(3) -0.02527(15) -0.7152(2) 0.0484(14) Uani 1 1 d . . . . .
O5 O -0.5253(3) -0.00980(17) -0.7037(2) 0.0518(14) Uani 1 1 d . . . . .
O6 O -0.5240(3) -0.07648(15) -0.7621(2) 0.0452(13) Uani 1 1 d . . . . .
O7 O -0.5621(3) -0.20315(15) -0.7254(2) 0.0421(12) Uani 1 1 d . . . . .
O8 O -0.4852(3) -0.28253(14) -0.81142(19) 0.0352(10) Uani 1 1 d . . . . .
O17 O -0.4973(3) -0.02556(18) -0.8528(3) 0.0531(14) Uani 1 1 d . . . . .
O18 O -0.4206(3) -0.08408(18) -0.8228(2) 0.0528(14) Uani 1 1 d . . . . .
O21 O -0.4067(4) 0.21181(19) -0.7968(4) 0.069(2) Uani 1 1 d . . . . .
O22 O -0.3408(4) 0.2542(2) -0.6722(3) 0.078(2) Uani 1 1 d . U . . .
O23 O -0.6234(3) 0.0041(2) -0.8279(3) 0.0592(15) Uani 1 1 d . . . . .
N1 N -0.5330(3) 0.16056(17) -0.7919(2) 0.0314(12) Uani 1 1 d . . . . .
N2 N -0.4882(3) 0.12365(17) -0.7643(2) 0.0389(14) Uani 1 1 d . . . . .
H2 H -0.5059 0.0972 -0.7765 0.047 Uiso 1 1 calc R . . . .
N3 N -0.5023(3) -0.19804(18) -0.7905(2) 0.0357(13) Uani 1 1 d . . . . .
N4 N -0.5196(4) -0.16072(17) -0.7709(2) 0.0378(13) Uani 1 1 d . . . . .
H4 H -0.5124 -0.1347 -0.7810 0.045 Uiso 1 1 calc R . . . .
C1 C -0.6437(4) 0.2286(2) -0.8684(3) 0.0324(14) Uani 1 1 d . . . . .
C2 C -0.7026(4) 0.2563(2) -0.9112(3) 0.0346(14) Uani 1 1 d . . . . .
C3 C -0.7686(4) 0.2360(2) -0.9552(3) 0.0361(15) Uani 1 1 d . . . . .
H3 H -0.8075 0.2544 -0.9833 0.043 Uiso 1 1 calc R . . . .
C4 C -0.7827(5) 0.1907(3) -0.9617(3) 0.0437(17) Uani 1 1 d . . . . .
C5 C -0.7237(4) 0.1649(3) -0.9218(3) 0.0440(18) Uani 1 1 d . . . . .
H5 H -0.7287 0.1341 -0.9258 0.053 Uiso 1 1 calc R . . . .
C6 C -0.6561(4) 0.1824(2) -0.8753(3) 0.0357(15) Uani 1 1 d . . . . .
C7 C -0.5986(4) 0.1513(2) -0.8372(3) 0.0361(15) Uani 1 1 d . . . . .
H7 H -0.6101 0.1213 -0.8463 0.043 Uiso 1 1 calc R . . . .
C8 C -0.4170(4) 0.13027(19) -0.7186(3) 0.0332(14) Uani 1 1 d . . . . .
C9 C -0.3693(4) 0.0905(2) -0.6910(3) 0.0348(15) Uani 1 1 d . . . . .
C10 C -0.3956(4) 0.0486(2) -0.7156(3) 0.0399(16) Uani 1 1 d . . . . .
C11 C -0.3454(5) 0.0140(2) -0.6871(3) 0.0409(16) Uani 1 1 d . . . . .
C12 C -0.2759(4) 0.0184(2) -0.6391(3) 0.0419(17) Uani 1 1 d . . . . .
H12 H -0.2437 -0.0064 -0.6218 0.050 Uiso 1 1 calc R . . . .
C13 C -0.2508(5) 0.0603(2) -0.6145(3) 0.0476(19) Uani 1 1 d . . . . .
C14 C -0.2990(4) 0.0954(2) -0.6419(3) 0.0393(16) Uani 1 1 d . . . . .
H14 H -0.2829 0.1237 -0.6262 0.047 Uiso 1 1 calc R . . . .
C15 C -0.1785(6) 0.0646(3) -0.5569(4) 0.071(3) Uani 1 1 d . U . . .
H15A H -0.1520 0.0921 -0.5565 0.085 Uiso 1 1 calc R . . . .
H15B H -0.1962 0.0680 -0.5293 0.085 Uiso 1 1 calc R . . . .
C16 C -0.1222(6) 0.0316(3) -0.5373(5) 0.074(3) Uani 1 1 d . U . . .
H16 H -0.0978 0.0284 -0.5592 0.089 Uiso 1 1 calc R . . . .
C17 C -0.0961(6) 0.0046(3) -0.4960(4) 0.074(3) Uani 1 1 d . . . . .
H17A H -0.1164 0.0050 -0.4713 0.088 Uiso 1 1 calc R . . . .
H17B H -0.0563 -0.0158 -0.4902 0.088 Uiso 1 1 calc R . . . .
C18 C -0.6915(5) 0.3053(2) -0.9076(3) 0.0429(17) Uani 1 1 d . . . . .
C19 C -0.6141(5) 0.3185(3) -0.9038(3) 0.052(2) Uani 1 1 d . . . . .
H19A H -0.6146 0.3091 -0.9380 0.078 Uiso 1 1 calc GR . . . .
H19B H -0.5701 0.3046 -0.8708 0.078 Uiso 1 1 calc GR . . . .
H19C H -0.6082 0.3502 -0.9002 0.078 Uiso 1 1 calc GR . . . .
C20 C -0.6939(6) 0.3219(2) -0.8552(4) 0.055(2) Uani 1 1 d . . . . .
H20A H -0.6820 0.3532 -0.8503 0.082 Uiso 1 1 calc GR . . . .
H20B H -0.6548 0.3061 -0.8216 0.082 Uiso 1 1 calc GR . . . .
H20C H -0.7464 0.3169 -0.8607 0.082 Uiso 1 1 calc GR . . . .
C21 C -0.7574(5) 0.3293(3) -0.9594(3) 0.0503(19) Uani 1 1 d . . . . .
H21A H -0.7505 0.3609 -0.9531 0.075 Uiso 1 1 calc GR . . . .
H21B H -0.8086 0.3207 -0.9648 0.075 Uiso 1 1 calc GR . . . .
H21C H -0.7550 0.3217 -0.9930 0.075 Uiso 1 1 calc GR . . . .
C22 C -0.8583(4) 0.1710(3) -1.0093(3) 0.0445(17) Uani 1 1 d . . . . .
C23 C -0.8410(6) 0.1390(4) -1.0420(4) 0.069(3) Uani 1 1 d . . . . .
H23A H -0.8904 0.1266 -1.0722 0.104 Uiso 1 1 calc GR . . . .
H23B H -0.8080 0.1156 -1.0169 0.104 Uiso 1 1 calc GR . . . .
H23C H -0.8132 0.1536 -1.0585 0.104 Uiso 1 1 calc GR . . . .
C24 C -0.9134(6) 0.2061(4) -1.0509(4) 0.076(3) Uani 1 1 d . . . . .
H24A H -0.8918 0.2165 -1.0740 0.114 Uiso 1 1 calc GR . . . .
H24B H -0.9178 0.2306 -1.0297 0.114 Uiso 1 1 calc GR . . . .
H24C H -0.9656 0.1935 -1.0755 0.114 Uiso 1 1 calc GR . . . .
C25 C -0.9040(6) 0.1493(5) -0.9847(5) 0.089(4) Uani 1 1 d . . . . .
H25A H -0.9084 0.1695 -0.9589 0.133 Uiso 1 1 calc GR . . . .
H25B H -0.8762 0.1229 -0.9640 0.133 Uiso 1 1 calc GR . . . .
H25C H -0.9567 0.1414 -1.0153 0.133 Uiso 1 1 calc GR . . . .
C26 C -0.3343(5) -0.0644(2) -0.6883(3) 0.057(2) Uani 1 1 d . . . . .
H26A H -0.3288 -0.0666 -0.6510 0.085 Uiso 1 1 calc GR . . . .
H26B H -0.2820 -0.0639 -0.6843 0.085 Uiso 1 1 calc GR . . . .
H26C H -0.3638 -0.0896 -0.7113 0.085 Uiso 1 1 calc GR . . . .
C27 C -0.4566(5) -0.2682(2) -0.8425(3) 0.0385(16) Uani 1 1 d . . . . .
C28 C -0.4324(5) -0.2974(3) -0.8709(3) 0.0470(18) Uani 1 1 d . . . . .
C29 C -0.4055(6) -0.2785(3) -0.9052(4) 0.060(2) Uani 1 1 d . . . . .
H29 H -0.3913 -0.2977 -0.9257 0.071 Uiso 1 1 calc R . . . .
C30 C -0.3984(7) -0.2340(3) -0.9108(4) 0.065(3) Uani 1 1 d . . . . .
C31 C -0.4204(6) -0.2071(3) -0.8815(3) 0.052(2) Uani 1 1 d . . . . .
H31 H -0.4158 -0.1765 -0.8841 0.063 Uiso 1 1 calc R . . . .
C32 C -0.4490(5) -0.2226(2) -0.8482(3) 0.0401(16) Uani 1 1 d . . . . .
C33 C -0.4726(4) -0.1898(2) -0.8220(3) 0.0384(16) Uani 1 1 d . . . . .
H33 H -0.4658 -0.1601 -0.8284 0.046 Uiso 1 1 calc R . . . .
C34 C -0.5475(4) -0.1656(2) -0.7361(3) 0.0369(15) Uani 1 1 d . . . . .
C35 C -0.5548(4) -0.1264(2) -0.7082(3) 0.0400(17) Uani 1 1 d . . . . .
C36 C -0.5398(4) -0.0841(2) -0.7226(4) 0.0458(19) Uani 1 1 d . . . . .
C37 C -0.5434(5) -0.0496(2) -0.6885(3) 0.0469(19) Uani 1 1 d . . . . .
C38 C -0.5588(5) -0.0553(3) -0.6464(4) 0.0481(19) Uani 1 1 d . . . . .
H38 H -0.5609 -0.0309 -0.6258 0.058 Uiso 1 1 calc R . . . .
C39 C -0.5719(5) -0.0985(3) -0.6329(4) 0.053(2) Uani 1 1 d . . . . .
C40 C -0.5706(5) -0.1321(3) -0.6650(4) 0.0461(18) Uani 1 1 d . . . . .
H40 H -0.5811 -0.1608 -0.6574 0.055 Uiso 1 1 calc R . . . .
C41 C -0.5865(6) -0.1072(3) -0.5853(5) 0.065(3) Uani 1 1 d . . . . .
H41A H -0.6440 -0.1082 -0.6005 0.078 Uiso 1 1 calc R . . . .
H41B H -0.5649 -0.0827 -0.5581 0.078 Uiso 1 1 calc R . . . .
C42 C -0.5502(7) -0.1494(4) -0.5544(4) 0.075(3) Uani 1 1 d . . . . .
H42 H -0.4944 -0.1513 -0.5350 0.090 Uiso 1 1 calc R . . . .
C43 C -0.5870(8) -0.1826(4) -0.5519(5) 0.082(4) Uani 1 1 d . . . . .
H43A H -0.6428 -0.1823 -0.5706 0.099 Uiso 1 1 calc R . . . .
H43B H -0.5587 -0.2077 -0.5313 0.099 Uiso 1 1 calc R . . . .
C44 C -0.4379(5) -0.3468(2) -0.8649(3) 0.0441(18) Uani 1 1 d . . . . .
C45 C -0.5229(5) -0.3600(3) -0.8877(3) 0.052(2) Uani 1 1 d . . . . .
H45A H -0.5532 -0.3549 -0.9285 0.078 Uiso 1 1 calc GR . . . .
H45B H -0.5452 -0.3426 -0.8693 0.078 Uiso 1 1 calc GR . . . .
H45C H -0.5253 -0.3910 -0.8800 0.078 Uiso 1 1 calc GR . . . .
C46 C -0.4061(6) -0.3733(3) -0.8962(5) 0.066(3) Uani 1 1 d . . . . .
H46A H -0.4057 -0.4043 -0.8875 0.098 Uiso 1 1 calc GR . . . .
H46B H -0.3524 -0.3638 -0.8841 0.098 Uiso 1 1 calc GR . . . .
H46C H -0.4398 -0.3688 -0.9369 0.098 Uiso 1 1 calc GR . . . .
C47 C -0.3886(5) -0.3597(2) -0.8031(4) 0.051(2) Uani 1 1 d . . . . .
H47A H -0.3842 -0.3915 -0.8001 0.077 Uiso 1 1 calc GR . . . .
H47B H -0.4138 -0.3490 -0.7826 0.077 Uiso 1 1 calc GR . . . .
H47C H -0.3360 -0.3469 -0.7869 0.077 Uiso 1 1 calc GR . . . .
C48 C -0.3699(7) -0.2163(4) -0.9508(5) 0.076(3) Uani 1 1 d . U . . .
C49 C -0.4251(10) -0.2308(5) -1.0108(7) 0.117(5) Uani 1 1 d . U . . .
H49A H -0.4750 -0.2150 -1.0261 0.176 Uiso 1 1 calc GR . . . .
H49B H -0.4348 -0.2622 -1.0114 0.176 Uiso 1 1 calc GR . . . .
H49C H -0.4014 -0.2246 -1.0339 0.176 Uiso 1 1 calc GR . . . .
C50 C -0.3635(9) -0.1687(4) -0.9506(6) 0.094(4) Uani 1 1 d . U . . .
H50A H -0.3383 -0.1601 -0.9720 0.141 Uiso 1 1 calc GR . . . .
H50B H -0.3318 -0.1583 -0.9116 0.141 Uiso 1 1 calc GR . . . .
H50C H -0.4161 -0.1558 -0.9680 0.141 Uiso 1 1 calc GR . . . .
C51 C -0.2923(12) -0.2356(7) -0.9305(9) 0.154(7) Uani 1 1 d . U . . .
H51A H -0.2721 -0.2264 -0.9550 0.231 Uiso 1 1 calc GR . . . .
H51B H -0.2965 -0.2674 -0.9312 0.231 Uiso 1 1 calc GR . . . .
H51C H -0.2562 -0.2258 -0.8919 0.231 Uiso 1 1 calc GR . . . .
C52 C -0.5339(6) 0.0277(3) -0.6768(4) 0.061(2) Uani 1 1 d . . . . .
H52A H -0.5267 0.0541 -0.6938 0.091 Uiso 1 1 calc GR . . . .
H52B H -0.4944 0.0270 -0.6365 0.091 Uiso 1 1 calc GR . . . .
H52C H -0.5866 0.0279 -0.6816 0.091 Uiso 1 1 calc GR . . . .
C105 C -0.4529(5) -0.0556(3) -0.8583(3) 0.0493(19) Uani 1 1 d D . . . .
C106 C -0.4456(6) -0.0531(4) -0.9056(4) 0.074(3) Uani 1 1 d D U . . .
H10P H -0.4453 -0.0826 -0.9192 0.110 Uiso 1 1 calc GR . . . .
H10Q H -0.3964 -0.0383 -0.8960 0.110 Uiso 1 1 calc GR . . . .
H10R H -0.4901 -0.0367 -0.9352 0.110 Uiso 1 1 calc GR . . . .
C109 C -0.4308(10) 0.2257(4) -0.8520(6) 0.102(5) Uani 1 1 d . . . . .
H10S H -0.4716 0.2060 -0.8792 0.152 Uiso 1 1 calc GR . . . .
H10T H -0.3857 0.2254 -0.8577 0.152 Uiso 1 1 calc GR . . . .
H10U H -0.4521 0.2553 -0.8576 0.152 Uiso 1 1 calc GR . . . .
C112 C -0.3043(14) 0.2399(7) -0.6221(10) 0.185(9) Uani 1 1 d . U . . .
H11J H -0.2680 0.2622 -0.5969 0.277 Uiso 1 1 calc GR . . . .
H11K H -0.2746 0.2137 -0.6203 0.277 Uiso 1 1 calc GR . . . .
H11L H -0.3422 0.2326 -0.6103 0.277 Uiso 1 1 calc GR . . . .
Dy2 Dy -0.04381(2) -0.06104(2) -0.76050(2) 0.03152(12) Uani 1 1 d . . . . .
Zn2 Zn -0.02269(9) 0.18925(3) -0.75571(5) 0.0634(4) Uani 1 1 d . . . . .
O9 O 0.0722(3) -0.06747(14) -0.68156(18) 0.0320(10) Uani 1 1 d . . . . .
O10 O -0.1268(3) -0.00048(14) -0.8126(2) 0.0386(11) Uani 1 1 d . . . . .
O11 O -0.0582(4) 0.12828(16) -0.7747(3) 0.068(2) Uani 1 1 d . . . . .
O12 O -0.1521(5) 0.19346(19) -0.8268(3) 0.082(2) Uani 1 1 d . . . . .
O13 O -0.0045(5) 0.18729(18) -0.8348(3) 0.0688(19) Uani 1 1 d . . . . .
O14 O 0.0012(5) 0.24902(18) -0.7685(3) 0.0640(18) Uani 1 1 d . . . . .
O15 O 0.0686(3) 0.37615(14) -0.7786(2) 0.0344(10) Uani 1 1 d . . . . .
O16 O 0.0044(3) 0.44879(14) -0.67873(19) 0.0327(10) Uani 1 1 d . . . . .
O19 O -0.0249(5) 0.1937(3) -0.6848(4) 0.091(2) Uani 1 1 d D U . . .
O20 O -0.0992(8) 0.2484(4) -0.7077(5) 0.147(4) Uani 1 1 d D U . . .
O24 O 0.0953(5) 0.1671(2) -0.7077(4) 0.101(3) Uani 1 1 d . . . . .
O25 O -0.1738(3) -0.08804(15) -0.8287(2) 0.0395(11) Uani 1 1 d . . . . .
O26 O -0.0966(4) -0.03464(18) -0.7033(3) 0.0524(14) Uani 1 1 d . . . . .
N5 N 0.0148(3) 0.01307(17) -0.7259(2) 0.0351(13) Uani 1 1 d . . . . .
N6 N -0.0310(4) 0.04720(18) -0.7597(2) 0.0417(15) Uani 1 1 d . . . . .
H6 H -0.0132 0.0741 -0.7531 0.050 Uiso 1 1 calc R . . . .
N7 N 0.0033(3) 0.36691(17) -0.7171(2) 0.0329(12) Uani 1 1 d . . . . .
N8 N 0.0147(4) 0.33125(18) -0.7429(2) 0.0394(14) Uani 1 1 d . . . . .
H8 H 0.0021 0.3047 -0.7380 0.047 Uiso 1 1 calc R . . . .
C53 C 0.1323(4) -0.0475(2) -0.6406(3) 0.0313(14) Uani 1 1 d . . . . .
C54 C 0.1920(4) -0.0708(2) -0.5932(3) 0.0333(14) Uani 1 1 d . . . . .
C55 C 0.2554(4) -0.0477(2) -0.5511(3) 0.0367(15) Uani 1 1 d . . . . .
H55 H 0.2942 -0.0634 -0.5195 0.044 Uiso 1 1 calc R . . . .
C56 C 0.2651(4) -0.0024(2) -0.5528(3) 0.0371(15) Uani 1 1 d . . . . .
C57 C 0.2064(4) 0.0204(2) -0.5978(3) 0.0363(15) Uani 1 1 d . . . . .
H57 H 0.2103 0.0512 -0.5997 0.044 Uiso 1 1 calc R . . . .
C58 C 0.1401(4) -0.0019(2) -0.6410(3) 0.0352(14) Uani 1 1 d . . . . .
C59 C 0.0820(4) 0.0254(2) -0.6841(3) 0.0382(16) Uani 1 1 d . . . . .
H59 H 0.0937 0.0556 -0.6817 0.046 Uiso 1 1 calc R . . . .
C60 C -0.1033(4) 0.0381(2) -0.8028(3) 0.0390(16) Uani 1 1 d . . . . .
C61 C -0.1513(5) 0.0756(2) -0.8350(3) 0.0420(17) Uani 1 1 d . . . . .
C62 C -0.1265(6) 0.1193(3) -0.8172(4) 0.062(3) Uani 1 1 d . . . . .
C63 C -0.1821(6) 0.1518(3) -0.8489(4) 0.062(2) Uani 1 1 d . . . . .
C64 C -0.2521(6) 0.1436(3) -0.8961(4) 0.066(3) Uani 1 1 d . . . . .
H64 H -0.2856 0.1672 -0.9169 0.079 Uiso 1 1 calc R . . . .
C65 C -0.2754(5) 0.1011(3) -0.9143(4) 0.059(2) Uani 1 1 d . . . . .
C66 C -0.2251(5) 0.0678(2) -0.8830(4) 0.051(2) Uani 1 1 d . . . . .
H66 H -0.2410 0.0385 -0.8944 0.061 Uiso 1 1 calc R . . . .
C67 C -0.3529(6) 0.0937(3) -0.9664(4) 0.065(3) Uani 1 1 d . . . . .
H67A H -0.3673 0.0625 -0.9679 0.078 Uiso 1 1 calc R . . . .
H67B H -0.3933 0.1112 -0.9640 0.078 Uiso 1 1 calc R . . . .
C68 C -0.3542(7) 0.1050(4) -1.0190(5) 0.087(4) Uani 1 1 d . . . . .
H68 H -0.3235 0.0872 -1.0286 0.105 Uiso 1 1 calc R . . . .
C69 C -0.3932(10) 0.1372(6) -1.0543(7) 0.128(5) Uani 1 1 d . U . . .
H69A H -0.4250 0.1562 -1.0469 0.153 Uiso 1 1 calc R . . . .
H69B H -0.3895 0.1414 -1.0871 0.153 Uiso 1 1 calc R . . . .
C70 C 0.1843(4) -0.1204(2) -0.5876(3) 0.0373(15) Uani 1 1 d . . . . .
C71 C 0.1816(5) -0.1441(2) -0.6380(3) 0.0459(18) Uani 1 1 d . . . . .
H71A H 0.1368 -0.1333 -0.6732 0.069 Uiso 1 1 calc GR . . . .
H71B H 0.1758 -0.1755 -0.6347 0.069 Uiso 1 1 calc GR . . . .
H71C H 0.2304 -0.1384 -0.6380 0.069 Uiso 1 1 calc GR . . . .
C72 C 0.2524(5) -0.1391(2) -0.5327(3) 0.0478(19) Uani 1 1 d . . . . .
H72A H 0.3022 -0.1336 -0.5314 0.072 Uiso 1 1 calc GR . . . .
H72B H 0.2450 -0.1706 -0.5314 0.072 Uiso 1 1 calc GR . . . .
H72C H 0.2534 -0.1251 -0.5004 0.072 Uiso 1 1 calc GR . . . .
C73 C 0.1085(4) -0.1291(2) -0.5864(3) 0.0429(17) Uani 1 1 d . . . . .
H73A H 0.1116 -0.1146 -0.5536 0.064 Uiso 1 1 calc GR . . . .
H73B H 0.1020 -0.1605 -0.5840 0.064 Uiso 1 1 calc GR . . . .
H73C H 0.0634 -0.1177 -0.6210 0.064 Uiso 1 1 calc GR . . . .
C74 C 0.3376(4) 0.0203(3) -0.5045(3) 0.0462(18) Uani 1 1 d . . . . .
C75 C 0.4102(5) 0.0033(4) -0.5033(5) 0.074(3) Uani 1 1 d . . . . .
H75A H 0.4218 -0.0262 -0.4874 0.111 Uiso 1 1 calc GR . . . .
H75B H 0.4547 0.0225 -0.4799 0.111 Uiso 1 1 calc GR . . . .
H75C H 0.4011 0.0026 -0.5418 0.111 Uiso 1 1 calc GR . . . .
C76 C 0.3359(6) 0.0707(3) -0.5141(4) 0.060(2) Uani 1 1 d . . . . .
H76A H 0.3387 0.0765 -0.5481 0.090 Uiso 1 1 calc GR . . . .
H76B H 0.3810 0.0843 -0.4815 0.090 Uiso 1 1 calc GR . . . .
H76C H 0.2870 0.0829 -0.5188 0.090 Uiso 1 1 calc GR . . . .
C77 C 0.3377(5) 0.0138(3) -0.4495(3) 0.052(2) Uani 1 1 d . . . . .
H77A H 0.2897 0.0265 -0.4531 0.079 Uiso 1 1 calc GR . . . .
H77B H 0.3838 0.0283 -0.4186 0.079 Uiso 1 1 calc GR . . . .
H77C H 0.3396 -0.0174 -0.4414 0.079 Uiso 1 1 calc GR . . . .
C78 C -0.1957(9) 0.2311(4) -0.8553(7) 0.111(5) Uani 1 1 d . U . . .
H78A H -0.1719 0.2568 -0.8313 0.166 Uiso 1 1 calc GR . . . .
H78B H -0.2500 0.2279 -0.8637 0.166 Uiso 1 1 calc GR . . . .
H78C H -0.1954 0.2348 -0.8905 0.166 Uiso 1 1 calc GR . . . .
C79 C -0.0340(4) 0.4328(2) -0.6546(3) 0.0304(13) Uani 1 1 d . . . . .
C80 C -0.0567(4) 0.4597(2) -0.6233(3) 0.0352(15) Uani 1 1 d . . . . .
C81 C -0.0981(5) 0.4412(3) -0.6006(3) 0.0475(19) Uani 1 1 d . . . . .
H81 H -0.1128 0.4594 -0.5795 0.057 Uiso 1 1 calc R . . . .
C82 C -0.1198(4) 0.3971(2) -0.6068(3) 0.0409(16) Uani 1 1 d . . . . .
C83 C -0.0982(4) 0.3716(2) -0.6369(3) 0.0411(16) Uani 1 1 d . . . . .
H83 H -0.1126 0.3417 -0.6422 0.049 Uiso 1 1 calc R . . . .
C84 C -0.0547(4) 0.3885(2) -0.6607(3) 0.0361(15) Uani 1 1 d . . . . .
C85 C -0.0338(4) 0.3582(2) -0.6906(3) 0.0371(16) Uani 1 1 d . . . . .
H85 H -0.0488 0.3286 -0.6911 0.044 Uiso 1 1 calc R . . . .
C86 C 0.0450(4) 0.3386(2) -0.7752(3) 0.0370(16) Uani 1 1 d . . . . .
C87 C 0.0443(4) 0.3021(2) -0.8108(3) 0.0383(16) Uani 1 1 d . . . . .
C88 C 0.0206(5) 0.2595(2) -0.8051(4) 0.049(2) Uani 1 1 d . . . . .
C89 C 0.0167(5) 0.2283(3) -0.8447(4) 0.054(2) Uani 1 1 d . . . . .
C90 C 0.0321(6) 0.2387(3) -0.8869(4) 0.060(3) Uani 1 1 d . . . . .
H90 H 0.0281 0.2167 -0.9125 0.073 Uiso 1 1 calc R . . . .
C91 C 0.0536(5) 0.2814(3) -0.8925(4) 0.052(2) Uani 1 1 d . . . . .
C92 C 0.0610(5) 0.3120(3) -0.8526(3) 0.0478(19) Uani 1 1 d . . . . .
H92 H 0.0781 0.3406 -0.8543 0.057 Uiso 1 1 calc R . . . .
C93 C 0.0661(7) 0.2939(4) -0.9393(5) 0.073(3) Uani 1 1 d . . . . .
H93A H 0.1223 0.3012 -0.9237 0.088 Uiso 1 1 calc R . . . .
H93B H 0.0534 0.2688 -0.9650 0.088 Uiso 1 1 calc R . . . .
C94 C 0.0183(12) 0.3311(7) -0.9714(8) 0.135(6) Uani 1 1 d . U . . .
H94 H -0.0369 0.3272 -0.9944 0.162 Uiso 1 1 calc R . . . .
C95 C 0.0497(13) 0.3719(7) -0.9697(9) 0.152(7) Uani 1 1 d . U . . .
H95A H 0.1047 0.3765 -0.9469 0.182 Uiso 1 1 calc R . . . .
H95B H 0.0162 0.3952 -0.9914 0.182 Uiso 1 1 calc R . . . .
C96 C -0.0362(5) 0.5088(3) -0.6154(3) 0.0460(18) Uani 1 1 d . . . . .
C97 C -0.0624(6) 0.5312(3) -0.5794(4) 0.059(2) Uani 1 1 d . . . . .
H97A H -0.1200 0.5326 -0.5997 0.089 Uiso 1 1 calc GR . . . .
H97B H -0.0408 0.5608 -0.5707 0.089 Uiso 1 1 calc GR . . . .
H97C H -0.0436 0.5148 -0.5442 0.089 Uiso 1 1 calc GR . . . .
C98 C -0.0768(5) 0.5306(2) -0.6734(4) 0.0482(19) Uani 1 1 d . . . . .
H98A H -0.0675 0.5134 -0.6994 0.072 Uiso 1 1 calc GR . . . .
H98B H -0.0554 0.5600 -0.6701 0.072 Uiso 1 1 calc GR . . . .
H98C H -0.1334 0.5325 -0.6878 0.072 Uiso 1 1 calc GR . . . .
C99 C 0.0534(5) 0.5146(3) -0.5867(4) 0.051(2) Uani 1 1 d . . . . .
H99A H 0.0785 0.5039 -0.5478 0.077 Uiso 1 1 calc GR . . . .
H99B H 0.0658 0.5455 -0.5866 0.077 Uiso 1 1 calc GR . . . .
H99C H 0.0730 0.4979 -0.6074 0.077 Uiso 1 1 calc GR . . . .
C100 C -0.1705(6) 0.3779(3) -0.5828(4) 0.063(2) Uani 1 1 d . U . . .
C101 C -0.2540(11) 0.3831(7) -0.6244(8) 0.150(7) Uani 1 1 d . U . . .
H10A H -0.2647 0.4136 -0.6364 0.225 Uiso 1 1 calc GR . . . .
H10B H -0.2854 0.3746 -0.6075 0.225 Uiso 1 1 calc GR . . . .
H10C H -0.2678 0.3645 -0.6572 0.225 Uiso 1 1 calc GR . . . .
C102 C -0.1504(8) 0.3991(4) -0.5289(5) 0.087(3) Uani 1 1 d . U . . .
H10D H -0.0932 0.4000 -0.5042 0.131 Uiso 1 1 calc GR . . . .
H10E H -0.1737 0.3826 -0.5105 0.131 Uiso 1 1 calc GR . . . .
H10F H -0.1712 0.4289 -0.5363 0.131 Uiso 1 1 calc GR . . . .
C103 C -0.1439(10) 0.3292(5) -0.5630(8) 0.127(6) Uani 1 1 d . U . . .
H10G H -0.1710 0.3096 -0.5954 0.191 Uiso 1 1 calc GR . . . .
H10H H -0.1575 0.3213 -0.5345 0.191 Uiso 1 1 calc GR . . . .
H10I H -0.0870 0.3267 -0.5468 0.191 Uiso 1 1 calc GR . . . .
C104 C -0.0149(7) 0.1545(3) -0.8743(5) 0.078(3) Uani 1 1 d . . . . .
H10J H 0.0352 0.1491 -0.8726 0.117 Uiso 1 1 calc GR . . . .
H10K H -0.0541 0.1641 -0.9124 0.117 Uiso 1 1 calc GR . . . .
H10L H -0.0329 0.1276 -0.8653 0.117 Uiso 1 1 calc GR . . . .
C107 C -0.0634(10) 0.2179(5) -0.6719(7) 0.114(5) Uani 1 1 d D U . . .
C108 C -0.0623(14) 0.2127(7) -0.6231(8) 0.173(9) Uani 1 1 d D U . . .
H10M H -0.1037 0.1922 -0.6286 0.260 Uiso 1 1 calc GR . . . .
H10N H -0.0714 0.2409 -0.6107 0.260 Uiso 1 1 calc GR . . . .
H10O H -0.0110 0.2013 -0.5944 0.260 Uiso 1 1 calc GR . . . .
C110 C -0.0890(9) -0.0514(4) -0.6520(5) 0.091(4) Uani 1 1 d . U . . .
H11A H -0.1263 -0.0754 -0.6608 0.137 Uiso 1 1 calc GR . . . .
H11B H -0.1001 -0.0282 -0.6326 0.137 Uiso 1 1 calc GR . . . .
H11C H -0.0353 -0.0622 -0.6275 0.137 Uiso 1 1 calc GR . . . .
C111 C -0.2211(5) -0.0715(3) -0.8846(3) 0.0451(18) Uani 1 1 d . . . . .
H11D H -0.2517 -0.0954 -0.9100 0.068 Uiso 1 1 calc GR . . . .
H11E H -0.1871 -0.0587 -0.8972 0.068 Uiso 1 1 calc GR . . . .
H11F H -0.2569 -0.0492 -0.8850 0.068 Uiso 1 1 calc GR . . . .
C113 C 0.1587(12) 0.1938(7) -0.6618(9) 0.162(8) Uani 1 1 d . U . . .
H11G H 0.1938 0.2050 -0.6743 0.243 Uiso 1 1 calc GR . . . .
H11H H 0.1888 0.1756 -0.6282 0.243 Uiso 1 1 calc GR . . . .
H11I H 0.1351 0.2182 -0.6527 0.243 Uiso 1 1 calc GR . . . .
O27 O -0.3113(6) -0.0472(3) -1.0745(4) 0.100(3) Uani 1 1 d D . . . .
H27 H -0.3532 -0.0389 -1.0766 0.150 Uiso 1 1 calc GR . . . .
C114 C -0.2480(10) -0.0232(6) -1.0328(7) 0.147(7) Uani 1 1 d D U . . .
H11M H -0.2241 -0.0060 -1.0502 0.221 Uiso 1 1 calc GR . . . .
H11N H -0.2088 -0.0432 -1.0050 0.221 Uiso 1 1 calc GR . . . .
H11O H -0.2669 -0.0037 -1.0141 0.221 Uiso 1 1 calc GR . . . .
O28 O 0.2810(4) 0.3830(2) -0.6977(3) 0.0653(17) Uani 1 1 d . . . . .
H28 H 0.2802 0.4074 -0.7120 0.098 Uiso 1 1 calc GR . . . .
C117 C 0.2599(5) 0.3508(3) -0.7381(4) 0.057(2) Uani 1 1 d . . . . .
H11P H 0.2323 0.3640 -0.7757 0.086 Uiso 1 1 calc GR . . . .
H11Q H 0.2252 0.3297 -0.7346 0.086 Uiso 1 1 calc GR . . . .
H11R H 0.3072 0.3358 -0.7324 0.086 Uiso 1 1 calc GR . . . .
N9 N 0.2830(11) -0.0162(6) -0.7808(8) 0.161(6) Uani 1 1 d . U . . .
C115 C 0.2239(5) -0.0556(3) -0.7246(4) 0.057(2) Uani 1 1 d . U . . .
H11S H 0.1666 -0.0580 -0.7484 0.086 Uiso 1 1 calc GR . . . .
H11T H 0.2371 -0.0385 -0.6909 0.086 Uiso 1 1 calc GR . . . .
H11U H 0.2468 -0.0849 -0.7133 0.086 Uiso 1 1 calc GR . . . .
C116 C 0.2515(12) -0.0368(7) -0.7522(9) 0.144(7) Uani 1 1 d . 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 O1 2.218(4) . ?
Dy1 O2 2.405(4) . ?
Dy1 O7 2.354(5) 2_453 ?
Dy1 O8 2.188(5) 2_453 ?
Dy1 O21 2.407(6) . ?
Dy1 O22 2.401(6) . ?
Dy1 N1 2.530(5) . ?
Dy1 N3 2.529(6) 2_453 ?
Zn1 O3 2.008(5) . ?
Zn1 O4 2.325(5) . ?
Zn1 O5 2.448(6) . ?
Zn1 O6 1.971(5) . ?
Zn1 O17 1.991(6) . ?
Zn1 O23 2.100(6) . ?
O1 C1 1.300(8) . ?
O2 C8 1.252(8) . ?
O3 C10 1.319(9) . ?
O4 C11 1.390(8) . ?
O4 C26 1.426(9) . ?
O5 C37 1.395(10) . ?
O5 C52 1.424(9) . ?
O6 C36 1.298(10) . ?
O7 Dy1 2.354(5) 2_443 ?
O7 C34 1.258(8) . ?
O8 Dy1 2.188(5) 2_443 ?
O8 C27 1.316(9) . ?
O17 C105 1.331(10) . ?
O18 C105 1.221(10) . ?
O21 C109 1.408(15) . ?
O22 C112 1.27(2) . ?
N1 N2 1.400(8) . ?
N1 C7 1.294(9) . ?
N2 C8 1.342(9) . ?
N3 Dy1 2.529(6) 2_443 ?
N3 N4 1.381(8) . ?
N3 C33 1.294(10) . ?
N4 C34 1.334(10) . ?
C1 C2 1.437(9) . ?
C1 C6 1.434(9) . ?
C2 C3 1.395(10) . ?
C2 C18 1.515(10) . ?
C3 C4 1.412(11) . ?
C4 C5 1.374(11) . ?
C4 C22 1.523(10) . ?
C5 C6 1.404(9) . ?
C6 C7 1.446(10) . ?
C8 C9 1.491(8) . ?
C9 C10 1.423(10) . ?
C9 C14 1.368(10) . ?
C10 C11 1.389(10) . ?
C11 C12 1.344(11) . ?
C12 C13 1.418(10) . ?
C13 C14 1.380(10) . ?
C13 C15 1.506(12) . ?
C15 C16 1.394(14) . ?
C16 C17 1.284(14) . ?
C18 C19 1.532(12) . ?
C18 C20 1.552(11) . ?
C18 C21 1.544(10) . ?
C22 C23 1.486(12) . ?
C22 C24 1.545(12) . ?
C22 C25 1.529(14) . ?
C27 C28 1.422(10) . ?
C27 C32 1.422(10) . ?
C28 C29 1.419(12) . ?
C28 C44 1.534(10) . ?
C29 C30 1.391(13) . ?
C30 C31 1.370(13) . ?
C30 C48 1.566(15) . ?
C31 C32 1.383(11) . ?
C32 C33 1.447(10) . ?
C34 C35 1.473(9) . ?
C35 C36 1.431(10) . ?
C35 C40 1.384(11) . ?
C36 C37 1.436(11) . ?
C37 C38 1.353(13) . ?
C38 C39 1.433(12) . ?
C39 C40 1.368(11) . ?
C39 C41 1.502(13) . ?
C41 C42 1.516(15) . ?
C42 C43 1.273(16) . ?
C44 C45 1.519(12) . ?
C44 C46 1.531(11) . ?
C44 C47 1.521(11) . ?
C48 C49 1.512(19) . ?
C48 C50 1.465(16) . ?
C48 C51 1.46(2) . ?
C105 C106 1.384(10) . ?
Dy2 O9 2.224(4) . ?
Dy2 O10 2.409(4) . ?
Dy2 O15 2.375(4) 2_543 ?
Dy2 O16 2.194(5) 2_543 ?
Dy2 O25 2.430(5) . ?
Dy2 O26 2.427(5) . ?
Dy2 N5 2.509(5) . ?
Dy2 N7 2.530(6) 2_543 ?
Zn2 O11 1.972(5) . ?
Zn2 O12 2.301(8) . ?
Zn2 O13 2.380(7) . ?
Zn2 O14 1.969(6) . ?
Zn2 O19 1.979(8) . ?
Zn2 O24 2.123(9) . ?
O9 C53 1.303(7) . ?
O10 C60 1.249(8) . ?
O11 C62 1.288(12) . ?
O12 C63 1.410(11) . ?
O12 C78 1.416(13) . ?
O13 C89 1.395(11) . ?
O13 C104 1.418(10) . ?
O14 C88 1.286(11) . ?
O15 Dy2 2.375(4) 2_553 ?
O15 C86 1.263(8) . ?
O16 Dy2 2.194(5) 2_553 ?
O16 C79 1.330(8) . ?
O19 C107 1.235(11) . ?
O20 C107 1.280(11) . ?
O24 C113 1.49(2) . ?
O25 C111 1.428(9) . ?
O26 C110 1.438(13) . ?
N5 N6 1.387(8) . ?
N5 C59 1.295(9) . ?
N6 C60 1.342(9) . ?
N7 Dy2 2.530(6) 2_553 ?
N7 N8 1.383(8) . ?
N7 C85 1.297(9) . ?
N8 C86 1.319(10) . ?
C53 C54 1.427(9) . ?
C53 C58 1.408(10) . ?
C54 C55 1.392(9) . ?
C54 C70 1.545(10) . ?
C55 C56 1.407(10) . ?
C56 C57 1.381(10) . ?
C56 C74 1.539(10) . ?
C57 C58 1.420(9) . ?
C58 C59 1.428(10) . ?
C60 C61 1.467(10) . ?
C61 C62 1.425(11) . ?
C61 C66 1.404(12) . ?
C62 C63 1.410(12) . ?
C63 C64 1.356(14) . ?
C64 C65 1.388(14) . ?
C65 C66 1.380(11) . ?
C65 C67 1.490(13) . ?
C67 C68 1.478(16) . ?
C68 C69 1.324(19) . ?
C70 C71 1.542(10) . ?
C70 C72 1.533(9) . ?
C70 C73 1.537(11) . ?
C74 C75 1.508(12) . ?
C74 C76 1.566(12) . ?
C74 C77 1.528(12) . ?
C79 C80 1.420(10) . ?
C79 C84 1.402(9) . ?
C80 C81 1.380(11) . ?
C80 C96 1.545(10) . ?
C81 C82 1.403(11) . ?
C82 C83 1.356(11) . ?
C82 C100 1.567(12) . ?
C83 C84 1.416(10) . ?
C84 C85 1.437(10) . ?
C86 C87 1.483(9) . ?
C87 C88 1.423(11) . ?
C87 C92 1.384(12) . ?
C88 C89 1.422(10) . ?
C89 C90 1.378(14) . ?
C90 C91 1.411(13) . ?
C91 C92 1.394(11) . ?
C91 C93 1.479(14) . ?
C93 C94 1.46(2) . ?
C94 C95 1.39(2) . ?
C96 C97 1.497(11) . ?
C96 C98 1.529(12) . ?
C96 C99 1.537(11) . ?
C100 C101 1.46(2) . ?
C100 C102 1.479(15) . ?
C100 C103 1.583(18) . ?
C107 C108 1.342(12) . ?
O27 C114 1.402(12) . ?
O28 C117 1.383(10) . ?
N9 C116 1.38(2) . ?
C115 C116 1.28(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 134.38(17) . . ?
O1 Dy1 O7 80.02(18) . 2_453 ?
O1 Dy1 O21 91.5(2) . . ?
O1 Dy1 O22 151.7(2) . . ?
O1 Dy1 N1 69.91(17) . . ?
O1 Dy1 N3 85.65(17) . 2_453 ?
O2 Dy1 O21 73.3(2) . . ?
O2 Dy1 N1 64.66(17) . . ?
O2 Dy1 N3 134.49(17) . 2_453 ?
O7 Dy1 O2 131.31(17) 2_453 . ?
O7 Dy1 O21 72.57(19) 2_453 . ?
O7 Dy1 O22 72.2(2) 2_453 . ?
O7 Dy1 N1 134.64(18) 2_453 . ?
O7 Dy1 N3 64.33(19) 2_453 2_453 ?
O8 Dy1 O1 99.22(18) 2_453 . ?
O8 Dy1 O2 81.20(17) 2_453 . ?
O8 Dy1 O7 134.04(17) 2_453 2_453 ?
O8 Dy1 O21 152.54(19) 2_453 . ?
O8 Dy1 O22 96.4(3) 2_453 . ?
O8 Dy1 N1 84.97(17) 2_453 . ?
O8 Dy1 N3 69.78(18) 2_453 2_453 ?
O21 Dy1 N1 75.1(2) . . ?
O21 Dy1 N3 136.7(2) . 2_453 ?
O22 Dy1 O2 71.4(2) . . ?
O22 Dy1 O21 85.3(3) . . ?
O22 Dy1 N1 135.3(2) . . ?
O22 Dy1 N3 77.7(2) . 2_453 ?
N3 Dy1 N1 141.59(19) 2_453 . ?
O3 Zn1 O4 72.74(19) . . ?
O3 Zn1 O5 83.0(2) . . ?
O3 Zn1 O23 93.0(2) . . ?
O4 Zn1 O5 83.2(2) . . ?
O6 Zn1 O3 149.5(2) . . ?
O6 Zn1 O4 87.6(2) . . ?
O6 Zn1 O5 71.5(2) . . ?
O6 Zn1 O17 108.1(2) . . ?
O6 Zn1 O23 99.3(3) . . ?
O17 Zn1 O3 98.2(3) . . ?
O17 Zn1 O4 99.4(2) . . ?
O17 Zn1 O5 177.3(2) . . ?
O17 Zn1 O23 95.9(2) . . ?
O23 Zn1 O4 160.3(2) . . ?
O23 Zn1 O5 81.6(2) . . ?
C1 O1 Dy1 148.3(4) . . ?
C8 O2 Dy1 122.4(4) . . ?
C10 O3 Zn1 119.9(4) . . ?
C11 O4 Zn1 111.0(4) . . ?
C11 O4 C26 118.3(6) . . ?
C26 O4 Zn1 127.2(5) . . ?
C37 O5 Zn1 110.9(5) . . ?
C37 O5 C52 115.9(7) . . ?
C52 O5 Zn1 132.2(5) . . ?
C36 O6 Zn1 125.4(5) . . ?
C34 O7 Dy1 124.0(5) . 2_443 ?
C27 O8 Dy1 148.6(4) . 2_443 ?
C105 O17 Zn1 124.4(5) . . ?
C109 O21 Dy1 124.7(7) . . ?
C112 O22 Dy1 125.7(12) . . ?
N2 N1 Dy1 114.3(4) . . ?
C7 N1 Dy1 132.6(5) . . ?
C7 N1 N2 113.1(5) . . ?
C8 N2 N1 117.3(5) . . ?
N4 N3 Dy1 114.0(4) . 2_443 ?
C33 N3 Dy1 133.3(5) . 2_443 ?
C33 N3 N4 112.7(6) . . ?
C34 N4 N3 117.6(5) . . ?
O1 C1 C2 122.1(6) . . ?
O1 C1 C6 120.4(6) . . ?
C6 C1 C2 117.4(6) . . ?
C1 C2 C18 120.1(6) . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 C18 122.6(6) . . ?
C2 C3 C4 125.9(7) . . ?
C3 C4 C22 122.8(7) . . ?
C5 C4 C3 115.6(7) . . ?
C5 C4 C22 121.5(7) . . ?
C4 C5 C6 122.4(7) . . ?
C1 C6 C7 122.6(6) . . ?
C5 C6 C1 121.2(7) . . ?
C5 C6 C7 116.1(6) . . ?
N1 C7 C6 125.9(6) . . ?
O2 C8 N2 121.4(6) . . ?
O2 C8 C9 122.3(6) . . ?
N2 C8 C9 116.3(6) . . ?
C10 C9 C8 120.9(6) . . ?
C14 C9 C8 118.4(6) . . ?
C14 C9 C10 120.7(6) . . ?
O3 C10 C9 123.2(6) . . ?
O3 C10 C11 120.8(6) . . ?
C11 C10 C9 116.0(6) . . ?
C10 C11 O4 111.6(6) . . ?
C12 C11 O4 124.5(6) . . ?
C12 C11 C10 123.9(7) . . ?
C11 C12 C13 119.7(7) . . ?
C12 C13 C15 119.8(7) . . ?
C14 C13 C12 117.9(7) . . ?
C14 C13 C15 121.9(7) . . ?
C9 C14 C13 121.8(7) . . ?
C16 C15 C13 119.1(9) . . ?
C17 C16 C15 134.1(13) . . ?
C2 C18 C19 111.9(7) . . ?
C2 C18 C20 108.3(6) . . ?
C2 C18 C21 112.8(6) . . ?
C19 C18 C20 110.4(7) . . ?
C19 C18 C21 106.3(6) . . ?
C21 C18 C20 106.9(7) . . ?
C4 C22 C24 112.1(7) . . ?
C4 C22 C25 109.4(7) . . ?
C23 C22 C4 110.9(7) . . ?
C23 C22 C24 107.6(7) . . ?
C23 C22 C25 110.4(9) . . ?
C25 C22 C24 106.3(8) . . ?
O8 C27 C28 121.4(7) . . ?
O8 C27 C32 120.3(7) . . ?
C32 C27 C28 118.3(7) . . ?
C27 C28 C44 120.1(7) . . ?
C29 C28 C27 116.9(7) . . ?
C29 C28 C44 123.0(7) . . ?
C30 C29 C28 124.6(8) . . ?
C29 C30 C48 120.8(9) . . ?
C31 C30 C29 116.4(8) . . ?
C31 C30 C48 122.7(9) . . ?
C30 C31 C32 122.9(8) . . ?
C27 C32 C33 123.4(7) . . ?
C31 C32 C27 120.9(7) . . ?
C31 C32 C33 115.7(7) . . ?
N3 C33 C32 124.5(6) . . ?
O7 C34 N4 119.8(6) . . ?
O7 C34 C35 122.0(7) . . ?
N4 C34 C35 118.0(6) . . ?
C36 C35 C34 120.5(7) . . ?
C40 C35 C34 117.9(6) . . ?
C40 C35 C36 121.4(7) . . ?
O6 C36 C35 124.5(7) . . ?
O6 C36 C37 121.8(7) . . ?
C35 C36 C37 113.6(8) . . ?
O5 C37 C36 110.1(8) . . ?
C38 C37 O5 124.9(7) . . ?
C38 C37 C36 124.9(8) . . ?
C37 C38 C39 119.3(7) . . ?
C38 C39 C41 122.0(8) . . ?
C40 C39 C38 117.8(8) . . ?
C40 C39 C41 120.3(8) . . ?
C39 C40 C35 123.0(8) . . ?
C39 C41 C42 113.3(8) . . ?
C43 C42 C41 126.4(11) . . ?
C45 C44 C28 110.0(7) . . ?
C45 C44 C46 108.0(7) . . ?
C45 C44 C47 109.7(7) . . ?
C46 C44 C28 113.2(7) . . ?
C47 C44 C28 109.7(6) . . ?
C47 C44 C46 106.1(7) . . ?
C49 C48 C30 110.4(10) . . ?
C50 C48 C30 113.8(10) . . ?
C50 C48 C49 108.1(12) . . ?
C51 C48 C30 105.8(12) . . ?
C51 C48 C49 109.4(14) . . ?
C51 C48 C50 109.3(13) . . ?
O17 C105 C106 117.2(8) . . ?
O18 C105 O17 120.8(8) . . ?
O18 C105 C106 122.0(9) . . ?
O9 Dy2 O10 134.52(16) . . ?
O9 Dy2 O15 80.36(16) . 2_543 ?
O9 Dy2 O25 152.09(16) . . ?
O9 Dy2 O26 87.95(19) . . ?
O9 Dy2 N5 70.25(17) . . ?
O9 Dy2 N7 82.24(17) . 2_543 ?
O10 Dy2 O25 70.77(16) . . ?
O10 Dy2 O26 75.09(19) . . ?
O10 Dy2 N5 64.56(17) . . ?
O10 Dy2 N7 137.01(17) . 2_543 ?
O15 Dy2 O10 131.36(17) 2_543 . ?
O15 Dy2 O25 72.14(16) 2_543 . ?
O15 Dy2 O26 73.85(18) 2_543 . ?
O15 Dy2 N5 136.43(18) 2_543 . ?
O15 Dy2 N7 64.23(18) 2_543 2_543 ?
O16 Dy2 O9 99.74(17) 2_543 . ?
O16 Dy2 O10 80.63(17) 2_543 . ?
O16 Dy2 O15 133.69(17) 2_543 2_543 ?
O16 Dy2 O25 95.90(17) 2_543 . ?
O16 Dy2 O26 152.14(18) 2_543 . ?
O16 Dy2 N5 83.75(19) 2_543 . ?
O16 Dy2 N7 69.88(17) 2_543 2_543 ?
O25 Dy2 N5 134.79(17) . . ?
O25 Dy2 N7 81.66(17) . 2_543 ?
O26 Dy2 O25 88.9(2) . . ?
O26 Dy2 N5 73.7(2) . . ?
O26 Dy2 N7 137.95(18) . 2_543 ?
N5 Dy2 N7 137.90(19) . 2_543 ?
O11 Zn2 O12 74.7(2) . . ?
O11 Zn2 O13 86.1(3) . . ?
O11 Zn2 O19 98.2(3) . . ?
O11 Zn2 O24 89.5(3) . . ?
O12 Zn2 O13 80.9(3) . . ?
O14 Zn2 O11 157.0(3) . . ?
O14 Zn2 O12 93.4(3) . . ?
O14 Zn2 O13 72.5(2) . . ?
O14 Zn2 O19 103.9(3) . . ?
O14 Zn2 O24 97.0(3) . . ?
O19 Zn2 O12 105.3(4) . . ?
O19 Zn2 O13 173.2(3) . . ?
O19 Zn2 O24 88.6(4) . . ?
O24 Zn2 O12 160.2(3) . . ?
O24 Zn2 O13 86.2(3) . . ?
C53 O9 Dy2 146.9(4) . . ?
C60 O10 Dy2 122.4(4) . . ?
C62 O11 Zn2 120.8(5) . . ?
C63 O12 Zn2 111.0(5) . . ?
C63 O12 C78 119.8(9) . . ?
C78 O12 Zn2 128.1(7) . . ?
C89 O13 Zn2 110.8(5) . . ?
C89 O13 C104 115.5(7) . . ?
C104 O13 Zn2 133.5(6) . . ?
C88 O14 Zn2 124.4(5) . . ?
C86 O15 Dy2 122.5(5) . 2_553 ?
C79 O16 Dy2 147.4(4) . 2_553 ?
C107 O19 Zn2 130.4(9) . . ?
C113 O24 Zn2 122.3(10) . . ?
C111 O25 Dy2 124.5(4) . . ?
C110 O26 Dy2 130.7(6) . . ?
N6 N5 Dy2 114.3(4) . . ?
C59 N5 Dy2 131.9(5) . . ?
C59 N5 N6 113.6(5) . . ?
C60 N6 N5 118.3(6) . . ?
N8 N7 Dy2 114.3(4) . 2_553 ?
C85 N7 Dy2 131.0(4) . 2_553 ?
C85 N7 N8 114.2(6) . . ?
C86 N8 N7 117.3(6) . . ?
O9 C53 C54 121.5(6) . . ?
O9 C53 C58 121.0(6) . . ?
C58 C53 C54 117.5(6) . . ?
C53 C54 C70 120.5(6) . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 C70 120.6(6) . . ?
C54 C55 C56 123.7(7) . . ?
C55 C56 C74 120.1(7) . . ?
C57 C56 C55 117.6(6) . . ?
C57 C56 C74 122.3(7) . . ?
C56 C57 C58 120.3(6) . . ?
C53 C58 C57 122.0(7) . . ?
C53 C58 C59 123.0(6) . . ?
C57 C58 C59 115.0(6) . . ?
N5 C59 C58 126.5(6) . . ?
O10 C60 N6 120.0(6) . . ?
O10 C60 C61 123.8(7) . . ?
N6 C60 C61 116.2(6) . . ?
C62 C61 C60 121.8(7) . . ?
C66 C61 C60 118.6(6) . . ?
C66 C61 C62 119.6(7) . . ?
O11 C62 C61 122.1(7) . . ?
O11 C62 C63 122.4(8) . . ?
C63 C62 C61 115.5(9) . . ?
O12 C63 C62 110.5(8) . . ?
C64 C63 O12 125.6(8) . . ?
C64 C63 C62 123.8(9) . . ?
C63 C64 C65 120.6(8) . . ?
C64 C65 C67 118.8(8) . . ?
C66 C65 C64 118.0(9) . . ?
C66 C65 C67 123.2(8) . . ?
C65 C66 C61 122.4(7) . . ?
C68 C67 C65 113.8(9) . . ?
C69 C68 C67 127.6(14) . . ?
C71 C70 C54 109.4(6) . . ?
C72 C70 C54 112.8(6) . . ?
C72 C70 C71 108.8(6) . . ?
C72 C70 C73 106.9(6) . . ?
C73 C70 C54 108.6(6) . . ?
C73 C70 C71 110.3(6) . . ?
C56 C74 C76 111.7(7) . . ?
C75 C74 C56 108.6(7) . . ?
C75 C74 C76 106.5(8) . . ?
C75 C74 C77 114.3(8) . . ?
C77 C74 C56 109.2(6) . . ?
C77 C74 C76 106.6(7) . . ?
O16 C79 C80 121.5(6) . . ?
O16 C79 C84 120.2(6) . . ?
C84 C79 C80 118.2(7) . . ?
C79 C80 C96 120.9(7) . . ?
C81 C80 C79 118.5(6) . . ?
C81 C80 C96 120.6(7) . . ?
C80 C81 C82 123.7(8) . . ?
C81 C82 C100 122.1(8) . . ?
C83 C82 C81 117.4(7) . . ?
C83 C82 C100 120.4(7) . . ?
C82 C83 C84 121.6(7) . . ?
C79 C84 C83 120.6(7) . . ?
C79 C84 C85 123.0(7) . . ?
C83 C84 C85 116.5(6) . . ?
N7 C85 C84 126.6(6) . . ?
O15 C86 N8 121.1(6) . . ?
O15 C86 C87 121.4(7) . . ?
N8 C86 C87 117.4(6) . . ?
C88 C87 C86 121.0(7) . . ?
C92 C87 C86 117.2(7) . . ?
C92 C87 C88 121.5(7) . . ?
O14 C88 C87 124.0(7) . . ?
O14 C88 C89 120.7(8) . . ?
C89 C88 C87 115.3(8) . . ?
O13 C89 C88 111.2(8) . . ?
C90 C89 O13 126.1(7) . . ?
C90 C89 C88 122.7(8) . . ?
C89 C90 C91 121.1(7) . . ?
C90 C91 C93 122.0(8) . . ?
C92 C91 C90 117.0(8) . . ?
C92 C91 C93 120.9(8) . . ?
C87 C92 C91 122.3(8) . . ?
C94 C93 C91 112.8(11) . . ?
C95 C94 C93 123.0(19) . . ?
C97 C96 C80 112.8(7) . . ?
C97 C96 C98 108.4(7) . . ?
C97 C96 C99 107.6(7) . . ?
C98 C96 C80 108.5(6) . . ?
C98 C96 C99 110.0(7) . . ?
C99 C96 C80 109.5(7) . . ?
C82 C100 C103 109.3(9) . . ?
C101 C100 C82 109.7(10) . . ?
C101 C100 C102 111.0(12) . . ?
C101 C100 C103 114.6(12) . . ?
C102 C100 C82 110.7(8) . . ?
C102 C100 C103 101.3(11) . . ?
O19 C107 O20 113.5(14) . . ?
O19 C107 C108 121.1(15) . . ?
O20 C107 C108 125.3(16) . . ?
C115 C116 N9 179(2) . . ?

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 O1 C1 C2 -176.3(6) . . . . ?
Dy1 O1 C1 C6 6.4(13) . . . . ?
Dy1 O2 C8 N2 -1.5(10) . . . . ?
Dy1 O2 C8 C9 179.7(5) . . . . ?
Dy1 O7 C34 N4 6.9(9) 2_443 . . . ?
Dy1 O7 C34 C35 -168.4(5) 2_443 . . . ?
Dy1 O8 C27 C28 177.3(6) 2_443 . . . ?
Dy1 O8 C27 C32 -2.4(13) 2_443 . . . ?
Dy1 N1 N2 C8 -2.7(8) . . . . ?
Dy1 N1 C7 C6 0.5(11) . . . . ?
Dy1 N3 N4 C34 0.7(7) 2_443 . . . ?
Dy1 N3 C33 C32 2.5(10) 2_443 . . . ?
Zn1 O3 C10 C9 -165.1(6) . . . . ?
Zn1 O3 C10 C11 16.4(11) . . . . ?
Zn1 O4 C11 C10 -13.4(8) . . . . ?
Zn1 O4 C11 C12 168.2(7) . . . . ?
Zn1 O5 C37 C36 4.3(7) . . . . ?
Zn1 O5 C37 C38 -178.3(7) . . . . ?
Zn1 O6 C36 C35 177.8(5) . . . . ?
Zn1 O6 C36 C37 -2.6(10) . . . . ?
Zn1 O17 C105 O18 7.5(11) . . . . ?
Zn1 O17 C105 C106 -172.8(7) . . . . ?
O1 C1 C2 C3 -175.4(6) . . . . ?
O1 C1 C2 C18 5.1(11) . . . . ?
O1 C1 C6 C5 176.8(7) . . . . ?
O1 C1 C6 C7 -6.8(11) . . . . ?
O2 C8 C9 C10 -175.1(7) . . . . ?
O2 C8 C9 C14 3.7(11) . . . . ?
O3 C10 C11 O4 0.2(12) . . . . ?
O3 C10 C11 C12 178.7(8) . . . . ?
O4 C11 C12 C13 179.1(8) . . . . ?
O5 C37 C38 C39 -176.2(7) . . . . ?
O6 C36 C37 O5 -2.0(10) . . . . ?
O6 C36 C37 C38 -179.4(7) . . . . ?
O7 C34 C35 C36 -178.3(7) . . . . ?
O7 C34 C35 C40 6.4(11) . . . . ?
O8 C27 C28 C29 177.5(8) . . . . ?
O8 C27 C28 C44 -1.0(12) . . . . ?
O8 C27 C32 C31 -178.9(7) . . . . ?
O8 C27 C32 C33 -1.2(11) . . . . ?
N1 N2 C8 O2 2.9(11) . . . . ?
N1 N2 C8 C9 -178.2(6) . . . . ?
N2 N1 C7 C6 -178.2(7) . . . . ?
N2 C8 C9 C10 6.0(11) . . . . ?
N2 C8 C9 C14 -175.1(7) . . . . ?
N3 N4 C34 O7 -4.7(10) . . . . ?
N3 N4 C34 C35 170.8(6) . . . . ?
N4 N3 C33 C32 -180.0(6) . . . . ?
N4 C34 C35 C36 6.3(10) . . . . ?
N4 C34 C35 C40 -169.1(7) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C1 C2 C18 C19 55.7(9) . . . . ?
C1 C2 C18 C20 -66.3(9) . . . . ?
C1 C2 C18 C21 175.6(7) . . . . ?
C1 C6 C7 N1 4.1(12) . . . . ?
C2 C1 C6 C5 -0.7(11) . . . . ?
C2 C1 C6 C7 175.8(7) . . . . ?
C2 C3 C4 C5 -3.0(12) . . . . ?
C2 C3 C4 C22 176.6(7) . . . . ?
C3 C2 C18 C19 -123.8(7) . . . . ?
C3 C2 C18 C20 114.2(8) . . . . ?
C3 C2 C18 C21 -3.9(11) . . . . ?
C3 C4 C5 C6 4.4(12) . . . . ?
C3 C4 C22 C23 124.4(9) . . . . ?
C3 C4 C22 C24 4.1(12) . . . . ?
C3 C4 C22 C25 -113.6(10) . . . . ?
C4 C5 C6 C1 -2.7(13) . . . . ?
C4 C5 C6 C7 -179.4(7) . . . . ?
C5 C4 C22 C23 -56.0(11) . . . . ?
C5 C4 C22 C24 -176.3(8) . . . . ?
C5 C4 C22 C25 66.1(11) . . . . ?
C5 C6 C7 N1 -179.4(7) . . . . ?
C6 C1 C2 C3 2.0(10) . . . . ?
C6 C1 C2 C18 -177.5(7) . . . . ?
C7 N1 N2 C8 176.2(6) . . . . ?
C8 C9 C10 O3 -0.4(12) . . . . ?
C8 C9 C10 C11 178.3(7) . . . . ?
C8 C9 C14 C13 -178.6(8) . . . . ?
C9 C10 C11 O4 -178.4(7) . . . . ?
C9 C10 C11 C12 0.0(13) . . . . ?
C10 C9 C14 C13 0.3(12) . . . . ?
C10 C11 C12 C13 0.9(13) . . . . ?
C11 C12 C13 C14 -1.2(13) . . . . ?
C11 C12 C13 C15 171.8(9) . . . . ?
C12 C13 C14 C9 0.7(13) . . . . ?
C12 C13 C15 C16 22.9(16) . . . . ?
C13 C15 C16 C17 -116.0(15) . . . . ?
C14 C9 C10 O3 -179.2(8) . . . . ?
C14 C9 C10 C11 -0.6(12) . . . . ?
C14 C13 C15 C16 -164.4(10) . . . . ?
C15 C13 C14 C9 -172.2(9) . . . . ?
C18 C2 C3 C4 179.3(8) . . . . ?
C22 C4 C5 C6 -175.2(7) . . . . ?
C26 O4 C11 C10 -173.9(8) . . . . ?
C26 O4 C11 C12 7.7(13) . . . . ?
C27 C28 C29 C30 2.7(15) . . . . ?
C27 C28 C44 C45 61.6(10) . . . . ?
C27 C28 C44 C46 -177.5(8) . . . . ?
C27 C28 C44 C47 -59.2(10) . . . . ?
C27 C32 C33 N3 0.6(12) . . . . ?
C28 C27 C32 C31 1.4(11) . . . . ?
C28 C27 C32 C33 179.1(7) . . . . ?
C28 C29 C30 C31 -1.0(17) . . . . ?
C28 C29 C30 C48 -178.6(10) . . . . ?
C29 C28 C44 C45 -116.9(9) . . . . ?
C29 C28 C44 C46 4.0(12) . . . . ?
C29 C28 C44 C47 122.3(9) . . . . ?
C29 C30 C31 C32 -0.6(15) . . . . ?
C29 C30 C48 C49 60.0(16) . . . . ?
C29 C30 C48 C50 -178.3(12) . . . . ?
C29 C30 C48 C51 -58.3(16) . . . . ?
C30 C31 C32 C27 0.4(14) . . . . ?
C30 C31 C32 C33 -177.5(9) . . . . ?
C31 C30 C48 C49 -117.5(13) . . . . ?
C31 C30 C48 C50 4.3(17) . . . . ?
C31 C30 C48 C51 124.2(14) . . . . ?
C31 C32 C33 N3 178.5(7) . . . . ?
C32 C27 C28 C29 -2.8(12) . . . . ?
C32 C27 C28 C44 178.7(7) . . . . ?
C33 N3 N4 C34 -177.4(6) . . . . ?
C34 C35 C36 O6 4.3(11) . . . . ?
C34 C35 C36 C37 -175.4(7) . . . . ?
C34 C35 C40 C39 174.2(7) . . . . ?
C35 C36 C37 O5 177.7(6) . . . . ?
C35 C36 C37 C38 0.4(11) . . . . ?
C36 C35 C40 C39 -1.1(12) . . . . ?
C36 C37 C38 C39 0.8(12) . . . . ?
C37 C38 C39 C40 -2.0(12) . . . . ?
C37 C38 C39 C41 177.9(8) . . . . ?
C38 C39 C40 C35 2.2(12) . . . . ?
C38 C39 C41 C42 -143.8(9) . . . . ?
C39 C41 C42 C43 -115.9(12) . . . . ?
C40 C35 C36 O6 179.5(7) . . . . ?
C40 C35 C36 C37 -0.2(10) . . . . ?
C40 C39 C41 C42 36.1(13) . . . . ?
C41 C39 C40 C35 -177.7(8) . . . . ?
C44 C28 C29 C30 -178.8(10) . . . . ?
C48 C30 C31 C32 176.9(9) . . . . ?
C52 O5 C37 C36 174.3(7) . . . . ?
C52 O5 C37 C38 -8.3(11) . . . . ?
Dy2 O9 C53 C54 172.2(5) . . . . ?
Dy2 O9 C53 C58 -6.9(12) . . . . ?
Dy2 O10 C60 N6 -4.1(10) . . . . ?
Dy2 O10 C60 C61 177.8(6) . . . . ?
Dy2 O15 C86 N8 -9.5(8) 2_553 . . . ?
Dy2 O15 C86 C87 165.3(5) 2_553 . . . ?
Dy2 O16 C79 C80 -165.5(5) 2_553 . . . ?
Dy2 O16 C79 C84 13.0(11) 2_553 . . . ?
Dy2 N5 N6 C60 6.7(8) . . . . ?
Dy2 N5 C59 C58 -7.1(12) . . . . ?
Dy2 N7 N8 C86 0.4(7) 2_553 . . . ?
Dy2 N7 C85 C84 -7.7(10) 2_553 . . . ?
Zn2 O11 C62 C61 174.6(7) . . . . ?
Zn2 O11 C62 C63 -6.4(15) . . . . ?
Zn2 O12 C63 C62 5.9(11) . . . . ?
Zn2 O12 C63 C64 -169.9(9) . . . . ?
Zn2 O13 C89 C88 -0.5(9) . . . . ?
Zn2 O13 C89 C90 179.6(8) . . . . ?
Zn2 O14 C88 C87 -174.4(6) . . . . ?
Zn2 O14 C88 C89 7.9(12) . . . . ?
Zn2 O19 C107 O20 -10(2) . . . . ?
Zn2 O19 C107 C108 173.2(16) . . . . ?
O9 C53 C54 C55 179.1(6) . . . . ?
O9 C53 C54 C70 -3.7(10) . . . . ?
O9 C53 C58 C57 -177.9(6) . . . . ?
O9 C53 C58 C59 3.3(11) . . . . ?
O10 C60 C61 C62 170.6(9) . . . . ?
O10 C60 C61 C66 -6.5(13) . . . . ?
O11 C62 C63 O12 -0.7(16) . . . . ?
O11 C62 C63 C64 175.3(10) . . . . ?
O12 C63 C64 C65 179.4(10) . . . . ?
O13 C89 C90 C91 -179.5(9) . . . . ?
O14 C88 C89 O13 -4.0(12) . . . . ?
O14 C88 C89 C90 175.8(9) . . . . ?
O15 C86 C87 C88 177.5(7) . . . . ?
O15 C86 C87 C92 -7.9(10) . . . . ?
O16 C79 C80 C81 178.4(6) . . . . ?
O16 C79 C80 C96 -1.0(10) . . . . ?
O16 C79 C84 C83 -177.6(6) . . . . ?
O16 C79 C84 C85 2.4(10) . . . . ?
N5 N6 C60 O10 -2.2(11) . . . . ?
N5 N6 C60 C61 176.1(7) . . . . ?
N6 N5 C59 C58 177.4(7) . . . . ?
N6 C60 C61 C62 -7.5(13) . . . . ?
N6 C60 C61 C66 175.3(8) . . . . ?
N7 N8 C86 O15 5.6(9) . . . . ?
N7 N8 C86 C87 -169.5(5) . . . . ?
N8 N7 C85 C84 -179.2(6) . . . . ?
N8 C86 C87 C88 -7.4(10) . . . . ?
N8 C86 C87 C92 167.2(6) . . . . ?
C53 C54 C55 C56 -1.2(11) . . . . ?
C53 C54 C70 C71 61.3(8) . . . . ?
C53 C54 C70 C72 -177.5(7) . . . . ?
C53 C54 C70 C73 -59.2(8) . . . . ?
C53 C58 C59 N5 3.1(12) . . . . ?
C54 C53 C58 C57 3.0(10) . . . . ?
C54 C53 C58 C59 -175.8(6) . . . . ?
C54 C55 C56 C57 3.0(11) . . . . ?
C54 C55 C56 C74 -179.4(7) . . . . ?
C55 C54 C70 C71 -121.5(7) . . . . ?
C55 C54 C70 C72 -0.3(10) . . . . ?
C55 C54 C70 C73 118.0(7) . . . . ?
C55 C56 C57 C58 -1.8(11) . . . . ?
C55 C56 C74 C75 64.2(10) . . . . ?
C55 C56 C74 C76 -178.7(7) . . . . ?
C55 C56 C74 C77 -61.0(10) . . . . ?
C56 C57 C58 C53 -1.2(11) . . . . ?
C56 C57 C58 C59 177.7(7) . . . . ?
C57 C56 C74 C75 -118.4(9) . . . . ?
C57 C56 C74 C76 -1.2(11) . . . . ?
C57 C56 C74 C77 116.4(8) . . . . ?
C57 C58 C59 N5 -175.8(7) . . . . ?
C58 C53 C54 C55 -1.8(10) . . . . ?
C58 C53 C54 C70 175.4(6) . . . . ?
C59 N5 N6 C60 -177.0(7) . . . . ?
C60 C61 C62 O11 5.5(16) . . . . ?
C60 C61 C62 C63 -173.6(9) . . . . ?
C60 C61 C66 C65 177.2(9) . . . . ?
C61 C62 C63 O12 178.5(9) . . . . ?
C61 C62 C63 C64 -5.6(17) . . . . ?
C62 C61 C66 C65 0.0(15) . . . . ?
C62 C63 C64 C65 4.1(18) . . . . ?
C63 C64 C65 C66 -0.2(17) . . . . ?
C63 C64 C65 C67 179.9(10) . . . . ?
C64 C65 C66 C61 -1.8(16) . . . . ?
C64 C65 C67 C68 73.7(13) . . . . ?
C65 C67 C68 C69 -112.3(15) . . . . ?
C66 C61 C62 O11 -177.4(9) . . . . ?
C66 C61 C62 C63 3.5(14) . . . . ?
C66 C65 C67 C68 -106.2(12) . . . . ?
C67 C65 C66 C61 178.1(9) . . . . ?
C70 C54 C55 C56 -178.4(7) . . . . ?
C74 C56 C57 C58 -179.3(7) . . . . ?
C78 O12 C63 C62 174.4(12) . . . . ?
C78 O12 C63 C64 -1.4(19) . . . . ?
C79 C80 C81 C82 -0.4(11) . . . . ?
C79 C80 C96 C97 -177.8(7) . . . . ?
C79 C80 C96 C98 62.1(9) . . . . ?
C79 C80 C96 C99 -58.0(9) . . . . ?
C79 C84 C85 N7 -2.4(11) . . . . ?
C80 C79 C84 C83 1.0(9) . . . . ?
C80 C79 C84 C85 -179.0(6) . . . . ?
C80 C81 C82 C83 0.1(12) . . . . ?
C80 C81 C82 C100 -176.9(8) . . . . ?
C81 C80 C96 C97 2.8(11) . . . . ?
C81 C80 C96 C98 -117.3(8) . . . . ?
C81 C80 C96 C99 122.6(8) . . . . ?
C81 C82 C83 C84 0.7(11) . . . . ?
C81 C82 C100 C101 87.4(13) . . . . ?
C81 C82 C100 C102 -35.4(13) . . . . ?
C81 C82 C100 C103 -146.2(10) . . . . ?
C82 C83 C84 C79 -1.3(10) . . . . ?
C82 C83 C84 C85 178.7(6) . . . . ?
C83 C82 C100 C101 -89.5(13) . . . . ?
C83 C82 C100 C102 147.7(9) . . . . ?
C83 C82 C100 C103 36.9(12) . . . . ?
C83 C84 C85 N7 177.5(6) . . . . ?
C84 C79 C80 C81 -0.2(9) . . . . ?
C84 C79 C80 C96 -179.6(6) . . . . ?
C85 N7 N8 C86 173.4(6) . . . . ?
C86 C87 C88 O14 -2.6(12) . . . . ?
C86 C87 C88 C89 175.3(7) . . . . ?
C86 C87 C92 C91 -172.8(7) . . . . ?
C87 C88 C89 O13 178.1(7) . . . . ?
C87 C88 C89 C90 -2.1(13) . . . . ?
C88 C87 C92 C91 1.8(12) . . . . ?
C88 C89 C90 C91 0.7(14) . . . . ?
C89 C90 C91 C92 2.0(13) . . . . ?
C89 C90 C91 C93 -176.5(9) . . . . ?
C90 C91 C92 C87 -3.2(12) . . . . ?
C90 C91 C93 C94 125.1(13) . . . . ?
C91 C93 C94 C95 110.0(19) . . . . ?
C92 C87 C88 O14 -176.9(8) . . . . ?
C92 C87 C88 C89 0.9(11) . . . . ?
C92 C91 C93 C94 -53.4(15) . . . . ?
C93 C91 C92 C87 175.3(8) . . . . ?
C96 C80 C81 C82 179.0(7) . . . . ?
C100 C82 C83 C84 177.8(7) . . . . ?
C104 O13 C89 C88 176.2(9) . . . . ?
C104 O13 C89 C90 -3.7(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 1525.7 290.5 ?
2 -0.500 0.500 0.500 1525.7 290.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_exptl_crystal_recrystallization_method ?????
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_200
_database_code_depnum_ccdc_archive 'CCDC 1829444'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 N2 O4'
_chemical_formula_weight         438.55

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.436(2)
_cell_length_b                   8.3954(7)
_cell_length_c                   25.163(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4951.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2222
_cell_measurement_theta_min      2.9860
_cell_measurement_theta_max      26.8050

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15891
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4881
_reflns_number_gt                3131
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0406P)²+0.1476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     331
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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
C1 C 0.66862(9) -0.0220(2) 0.49656(9) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.64232(9) -0.0995(2) 0.45344(9) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.59537(9) -0.0233(3) 0.43120(9) 0.0220(5) Uani 1 1 d . . . . .
H3A H 0.5778 -0.0721 0.4024 0.026 Uiso 1 1 calc R U . . .
C4 C 0.57259(9) 0.1214(3) 0.44891(9) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.60002(9) 0.1935(2) 0.49097(9) 0.0199(5) Uani 1 1 d . . . . .
H5 H 0.5865 0.2906 0.5035 0.024 Uiso 1 1 calc R U . . .
C6 C 0.64777(9) 0.1244(2) 0.51538(9) 0.0168(5) Uani 1 1 d . . . . .
C7 C 0.67575(9) 0.2099(2) 0.55832(9) 0.0174(5) Uani 1 1 d . . . . .
H7 H 0.6628 0.3106 0.5678 0.021 Uiso 1 1 calc R U . . .
C8 C 0.79416(9) 0.1807(2) 0.64217(9) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.82512(9) 0.2784(2) 0.68139(8) 0.0149(5) Uani 1 1 d . . . . .
C10 C 0.80122(9) 0.4160(2) 0.70499(9) 0.0168(5) Uani 1 1 d . . . . .
H10 H 0.7645 0.4470 0.6955 0.020 Uiso 1 1 calc R U . . .
C11 C 0.83077(9) 0.5047(2) 0.74146(8) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.88683(9) 0.4586(2) 0.75502(9) 0.0172(5) Uani 1 1 d . . . . .
H12 H 0.9079 0.5206 0.7785 0.021 Uiso 1 1 calc R U . . .
C13 C 0.91068(9) 0.3224(2) 0.73369(8) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.87975(9) 0.2303(2) 0.69688(8) 0.0151(5) Uani 1 1 d . . . . .
C15 C 0.66459(10) -0.2600(2) 0.43262(9) 0.0245(6) Uani 1 1 d . . . . .
C16 C 0.62954(12) -0.3199(3) 0.38530(10) 0.0375(7) Uani 1 1 d . . . . .
H16A H 0.5904 -0.3321 0.3958 0.056 Uiso 1 1 calc R U . . .
H16B H 0.6443 -0.4208 0.3737 0.056 Uiso 1 1 calc R U . . .
H16C H 0.6320 -0.2445 0.3567 0.056 Uiso 1 1 calc R U . . .
C17 C 0.72675(11) -0.2444(3) 0.41394(11) 0.0341(7) Uani 1 1 d . . . . .
H17A H 0.7290 -0.1668 0.3860 0.051 Uiso 1 1 calc R U . . .
H17B H 0.7399 -0.3455 0.4010 0.051 Uiso 1 1 calc R U . . .
H17C H 0.7502 -0.2112 0.4432 0.051 Uiso 1 1 calc R U . . .
C18 C 0.66032(10) -0.3865(2) 0.47663(10) 0.0280(6) Uani 1 1 d . . . . .
H18A H 0.6829 -0.3541 0.5066 0.042 Uiso 1 1 calc R U . . .
H18B H 0.6741 -0.4866 0.4634 0.042 Uiso 1 1 calc R U . . .
H18C H 0.6212 -0.3978 0.4874 0.042 Uiso 1 1 calc R U . . .
C19 C 0.52098(10) 0.1956(3) 0.42064(9) 0.0249(6) Uani 1 1 d D . . . .
C23 C 0.80358(9) 0.6477(2) 0.76827(9) 0.0202(5) Uani 1 1 d . . . . .
H23A H 0.7642 0.6559 0.7568 0.024 Uiso 1 1 calc R U . . .
H23B H 0.8035 0.6306 0.8064 0.024 Uiso 1 1 calc R U . . .
C24 C 0.83349(10) 0.8022(2) 0.75648(9) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.8438 0.8222 0.7214 0.027 Uiso 1 1 calc R U . . .
C25 C 0.84613(12) 0.9113(3) 0.79223(12) 0.0330(6) Uani 1 1 d . . . . .
C26 C 0.99939(9) 0.3603(3) 0.77892(10) 0.0281(6) Uani 1 1 d . . . . .
H26A H 1.0042 0.4627 0.7625 0.042 Uiso 1 1 calc R U . . .
H26B H 1.0359 0.3098 0.7826 0.042 Uiso 1 1 calc R U . . .
H26C H 0.9824 0.3734 0.8133 0.042 Uiso 1 1 calc R U . . .
C20A C 0.47171(16) 0.0848(4) 0.41725(19) 0.0364(12) Uani 0.728(5) 1 d D U P A 1
H20A H 0.4827 -0.0094 0.3973 0.044 Uiso 0.728(5) 1 d R U P A 1
H20B H 0.4587 0.0556 0.4513 0.044 Uiso 0.728(5) 1 d R U P A 1
H20C H 0.4407 0.1336 0.3973 0.044 Uiso 0.728(5) 1 d R U P A 1
C21A C 0.49922(15) 0.3512(5) 0.45131(15) 0.0347(11) Uani 0.728(5) 1 d D U P A 1
H21A H 0.4666 0.3963 0.4321 0.042 Uiso 0.728(5) 1 d R U P A 1
H21B H 0.5286 0.4243 0.4541 0.042 Uiso 0.728(5) 1 d R U P A 1
H21C H 0.4856 0.3193 0.4861 0.042 Uiso 0.728(5) 1 d R U P A 1
C22A C 0.5397(2) 0.2550(5) 0.36606(18) 0.0290(11) Uani 0.728(5) 1 d D U P A 1
H22A H 0.5533 0.1673 0.3449 0.035 Uiso 0.728(5) 1 d R U P A 1
H22B H 0.5693 0.3323 0.3699 0.035 Uiso 0.728(5) 1 d R U P A 1
H22C H 0.5083 0.3043 0.3479 0.035 Uiso 0.728(5) 1 d R U P A 1
C20B C 0.4911(5) 0.0532(10) 0.3828(5) 0.041(3) Uani 0.272(5) 1 d D U P A 2
H20D H 0.4592 0.0940 0.3621 0.049 Uiso 0.272(5) 1 d R U P A 2
H20E H 0.5192 0.0120 0.3551 0.049 Uiso 0.272(5) 1 d R U P A 2
H20F H 0.4802 -0.0270 0.4041 0.049 Uiso 0.272(5) 1 d R U P A 2
C21B C 0.4771(4) 0.2349(14) 0.4591(4) 0.037(3) Uani 0.272(5) 1 d D U P A 2
H21D H 0.4658 0.1365 0.4803 0.045 Uiso 0.272(5) 1 d R U P A 2
H21E H 0.4908 0.3095 0.4803 0.045 Uiso 0.272(5) 1 d R U P A 2
H21F H 0.4418 0.2625 0.4403 0.045 Uiso 0.272(5) 1 d R U P A 2
C22B C 0.5401(7) 0.3153(14) 0.3823(5) 0.041(4) Uani 0.272(5) 1 d D U P A 2
H22D H 0.5070 0.3597 0.3620 0.049 Uiso 0.272(5) 1 d R U P A 2
H22E H 0.5660 0.2687 0.3610 0.049 Uiso 0.272(5) 1 d R U P A 2
H22F H 0.5560 0.4077 0.4020 0.049 Uiso 0.272(5) 1 d R U P A 2
H25A H 0.8654(10) 1.005(3) 0.7819(10) 0.034(7) Uiso 1 1 d . . . . .
H25B H 0.8364(10) 0.890(3) 0.8317(11) 0.042(8) Uiso 1 1 d . . . . .
N1 N 0.71822(7) 0.14797(19) 0.58336(7) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.74547(7) 0.23841(19) 0.62149(7) 0.0167(4) Uani 1 1 d . . . . .
H2 H 0.7318 0.3285 0.6317 0.020 Uiso 1 1 calc R U . . .
O1 O 0.71451(6) -0.09265(17) 0.51964(6) 0.0232(4) Uani 1 1 d . . . . .
H1 H 0.7263 -0.0363 0.5439 0.035 Uiso 1 1 calc R U . . .
O2 O 0.81169(6) 0.04467(15) 0.62901(6) 0.0180(4) Uani 1 1 d . . . . .
O3 O 0.90582(6) 0.09797(16) 0.67791(6) 0.0206(4) Uani 1 1 d . . . . .
H3 H 0.8838 0.0495 0.6585 0.031 Uiso 1 1 calc R U . . .
O4 O 0.96315(6) 0.26330(17) 0.74645(6) 0.0231(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.359(2) . ?
C1 C6 1.405(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.391(3) . ?
C2 C15 1.537(3) . ?
C3 C4 1.400(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(3) . ?
C4 C19 1.535(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.453(3) . ?
C7 N1 1.288(3) . ?
C7 H7 0.9300 . ?
C8 O2 1.258(2) . ?
C8 N2 1.345(3) . ?
C8 C9 1.474(3) . ?
C9 C14 1.398(3) . ?
C9 C10 1.415(3) . ?
C10 C11 1.370(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(3) . ?
C11 C23 1.517(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C13 O4 1.364(2) . ?
C13 C14 1.407(3) . ?
C14 O3 1.355(2) . ?
C15 C16 1.532(3) . ?
C15 C17 1.536(3) . ?
C15 C18 1.538(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21B 1.451(8) . ?
C19 C22B 1.462(10) . ?
C19 C20A 1.485(4) . ?
C19 C22A 1.525(5) . ?
C19 C21A 1.601(4) . ?
C19 C20B 1.681(9) . ?
C23 C24 1.504(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.317(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.94(2) . ?
C25 H25B 1.03(3) . ?
C26 O4 1.433(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20A H20A 0.9708 . ?
C20A H20B 0.9431 . ?
C20A H20C 0.9733 . ?
C21A H21A 0.9809 . ?
C21A H21B 0.9248 . ?
C21A H21C 0.9684 . ?
C22A H22A 0.9628 . ?
C22A H22B 0.9544 . ?
C22A H22C 0.9606 . ?
C20B H20D 0.9727 . ?
C20B H20E 1.0201 . ?
C20B H20F 0.8975 . ?
C21B H21D 1.0173 . ?
C21B H21E 0.8822 . ?
C21B H21F 0.9811 . ?
C22B H22D 1.0004 . ?
C22B H22E 0.9011 . ?
C22B H22F 0.9931 . ?
N1 N2 1.380(2) . ?
N2 H2 0.8600 . ?
O1 H1 0.8200 . ?
O3 H3 0.8200 . ?

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 C1 C6 120.88(19) . . ?
O1 C1 C2 118.30(18) . . ?
C6 C1 C2 120.81(19) . . ?
C3 C2 C1 116.37(19) . . ?
C3 C2 C15 122.3(2) . . ?
C1 C2 C15 121.30(19) . . ?
C2 C3 C4 124.9(2) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C19 123.0(2) . . ?
C3 C4 C19 120.3(2) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 118.80(19) . . ?
C1 C6 C7 121.71(19) . . ?
N1 C7 C6 120.90(19) . . ?
N1 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O2 C8 N2 120.17(19) . . ?
O2 C8 C9 121.38(19) . . ?
N2 C8 C9 118.43(18) . . ?
C14 C9 C10 118.8(2) . . ?
C14 C9 C8 118.48(18) . . ?
C10 C9 C8 122.7(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 118.90(19) . . ?
C10 C11 C23 121.05(19) . . ?
C12 C11 C23 120.02(19) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O4 C13 C12 125.04(19) . . ?
O4 C13 C14 114.83(18) . . ?
C12 C13 C14 120.11(19) . . ?
O3 C14 C9 123.47(19) . . ?
O3 C14 C13 116.72(19) . . ?
C9 C14 C13 119.81(18) . . ?
C16 C15 C17 107.4(2) . . ?
C16 C15 C2 111.8(2) . . ?
C17 C15 C2 110.60(18) . . ?
C16 C15 C18 107.34(18) . . ?
C17 C15 C18 109.9(2) . . ?
C2 C15 C18 109.74(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21B C19 C22B 120.1(7) . . ?
C20A C19 C22A 112.1(3) . . ?
C21B C19 C4 110.0(4) . . ?
C22B C19 C4 110.1(7) . . ?
C20A C19 C4 112.6(2) . . ?
C22A C19 C4 108.9(3) . . ?
C20A C19 C21A 106.9(3) . . ?
C22A C19 C21A 105.0(2) . . ?
C4 C19 C21A 111.0(2) . . ?
C21B C19 C20B 104.1(6) . . ?
C22B C19 C20B 104.1(6) . . ?
C4 C19 C20B 107.6(4) . . ?
C24 C23 C11 113.51(18) . . ?
C24 C23 H23A 108.9 . . ?
C11 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C11 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 124.7(2) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C24 C25 H25A 119.8(15) . . ?
C24 C25 H25B 119.2(14) . . ?
H25A C25 H25B 121(2) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 111.2 . . ?
H20A C20A H20B 110.1 . . ?
C19 C20A H20C 110.3 . . ?
H20A C20A H20C 106.0 . . ?
H20B C20A H20C 109.6 . . ?
C19 C21A H21A 109.0 . . ?
C19 C21A H21B 109.9 . . ?
H21A C21A H21B 111.2 . . ?
C19 C21A H21C 108.3 . . ?
H21A C21A H21C 107.2 . . ?
H21B C21A H21C 111.2 . . ?
C19 C22A H22A 110.1 . . ?
C19 C22A H22B 109.9 . . ?
H22A C22A H22B 109.6 . . ?
C19 C22A H22C 110.4 . . ?
H22A C22A H22C 108.6 . . ?
H22B C22A H22C 108.2 . . ?
C19 C20B H20D 111.9 . . ?
C19 C20B H20E 111.0 . . ?
H20D C20B H20E 104.5 . . ?
C19 C20B H20F 108.3 . . ?
H20D C20B H20F 111.5 . . ?
H20E C20B H20F 109.7 . . ?
C19 C21B H21D 110.4 . . ?
C19 C21B H21E 107.8 . . ?
H21D C21B H21E 110.9 . . ?
C19 C21B H21F 109.1 . . ?
H21D C21B H21F 103.1 . . ?
H21E C21B H21F 115.6 . . ?
C19 C22B H22D 110.9 . . ?
C19 C22B H22E 107.5 . . ?
H22D C22B H22E 112.3 . . ?
C19 C22B H22F 108.9 . . ?
H22D C22B H22F 104.8 . . ?
H22E C22B H22F 112.4 . . ?
C7 N1 N2 118.42(17) . . ?
C8 N2 N1 117.61(17) . . ?
C8 N2 H2 121.2 . . ?
N1 N2 H2 121.2 . . ?
C1 O1 H1 109.5 . . ?
C14 O3 H3 109.5 . . ?
C13 O4 C26 117.52(16) . . ?

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 C1 C2 C3 179.72(18) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
O1 C1 C2 C15 0.0(3) . . . . ?
C6 C1 C2 C15 -179.8(2) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C15 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C2 C3 C4 C19 179.1(2) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C19 C4 C5 C6 -178.72(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
O1 C1 C6 C5 -179.43(19) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C7 3.0(3) . . . . ?
C2 C1 C6 C7 -177.3(2) . . . . ?
C5 C6 C7 N1 177.02(19) . . . . ?
C1 C6 C7 N1 -5.4(3) . . . . ?
O2 C8 C9 C14 11.3(3) . . . . ?
N2 C8 C9 C14 -170.46(19) . . . . ?
O2 C8 C9 C10 -166.95(19) . . . . ?
N2 C8 C9 C10 11.3(3) . . . . ?
C14 C9 C10 C11 1.6(3) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C10 C11 C23 -177.22(19) . . . . ?
C10 C11 C12 C13 -2.8(3) . . . . ?
C23 C11 C12 C13 175.48(19) . . . . ?
C11 C12 C13 O4 -176.28(19) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C10 C9 C14 O3 178.01(19) . . . . ?
C8 C9 C14 O3 -0.3(3) . . . . ?
C10 C9 C14 C13 -2.6(3) . . . . ?
C8 C9 C14 C13 179.12(18) . . . . ?
O4 C13 C14 O3 -1.4(3) . . . . ?
C12 C13 C14 O3 -179.67(18) . . . . ?
O4 C13 C14 C9 179.20(18) . . . . ?
C12 C13 C14 C9 0.9(3) . . . . ?
C3 C2 C15 C16 0.8(3) . . . . ?
C1 C2 C15 C16 -179.5(2) . . . . ?
C3 C2 C15 C17 120.4(2) . . . . ?
C1 C2 C15 C17 -59.9(3) . . . . ?
C3 C2 C15 C18 -118.2(2) . . . . ?
C1 C2 C15 C18 61.6(3) . . . . ?
C5 C4 C19 C21B -53.6(6) . . . . ?
C3 C4 C19 C21B 128.7(6) . . . . ?
C5 C4 C19 C22B 80.8(6) . . . . ?
C3 C4 C19 C22B -96.8(6) . . . . ?
C5 C4 C19 C20A -127.6(3) . . . . ?
C3 C4 C19 C20A 54.8(3) . . . . ?
C5 C4 C19 C22A 107.4(3) . . . . ?
C3 C4 C19 C22A -70.2(3) . . . . ?
C5 C4 C19 C21A -7.7(3) . . . . ?
C3 C4 C19 C21A 174.6(2) . . . . ?
C5 C4 C19 C20B -166.4(5) . . . . ?
C3 C4 C19 C20B 15.9(6) . . . . ?
C10 C11 C23 C24 -117.8(2) . . . . ?
C12 C11 C23 C24 63.9(3) . . . . ?
C11 C23 C24 C25 -134.9(3) . . . . ?
C6 C7 N1 N2 175.93(18) . . . . ?
O2 C8 N2 N1 -4.1(3) . . . . ?
C9 C8 N2 N1 177.60(17) . . . . ?
C7 N1 N2 C8 -171.32(19) . . . . ?
C12 C13 O4 C26 -8.8(3) . . . . ?
C14 C13 O4 C26 173.03(19) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.053

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_wg03
_database_code_depnum_ccdc_archive 'CCDC 1815466'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55 H74 Cd Dy N4 O13, C56 H73 Cd1.02 Dy N4 O12, C2 H3 N'
_chemical_formula_sum            'C113 H150 Cd2.02 Dy2 N9 O25'
_chemical_formula_weight         2586.18
_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'
Cd Cd -0.8075 1.2024 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5629(9)
_cell_length_b                   30.9876(7)
_cell_length_c                   27.6893(14)
_cell_angle_alpha                90
_cell_angle_beta                 121.014(3)
_cell_angle_gamma                90
_cell_volume                     14385.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18980
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.4360
_cell_measurement_theta_min      2.4990
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5279
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70165
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  49.00   1.00   17.50    --   11.74 -99.00  90.00   31
  2  ω      7.00  66.00   1.00   17.50    --   11.74  37.00-180.00   59
  3  ω    -21.00  88.00   1.00   17.50    --   11.74  77.00-120.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063383000
_diffrn_orient_matrix_UB_12      -0.0073346000
_diffrn_orient_matrix_UB_13      0.0260830000
_diffrn_orient_matrix_UB_21      -0.0359438000
_diffrn_orient_matrix_UB_22      -0.0027982000
_diffrn_orient_matrix_UB_23      -0.0126630000
_diffrn_orient_matrix_UB_31      0.0068667000
_diffrn_orient_matrix_UB_32      -0.0215068000
_diffrn_orient_matrix_UB_33      -0.0072293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16532
_reflns_number_total             28253
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         28253
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+2.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B} of C26, {H52A,H52B} of C52, {H24A,H24B} of C24,
   {H50A,H50B} of C50, {H80A,H80B} of C80, {H10J,H10K} of C106, {H10L,H10M} of
  C108, {H82A,H82B} of C82, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H10U,H10V} of C103, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C56-C55
 1.5 with sigma of 0.02
 C55-O12
 1.2 with sigma of 0.02
 C55-O11
 1.2 with sigma of 0.02
 C24-C25
 1.45 with sigma of 0.02
 O22-H22
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 C25-C26
 1.5 with sigma of 0.02
 C109-H22
 1.993584 with sigma of 0.02
 Dy2-H22
 3.048987 with sigma of 0.02
 C53-H10
 1.918656 with sigma of 0.02
 Dy1-H10
 3.025031 with sigma of 0.02
3. Rigid bond restraints
 C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C76, O21, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C76, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C76 \\sim O21 \\sim C111: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C76 \\sim C79: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C102) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(O4) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C113) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(O21) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C60) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(O21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C7AA(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C9AA(0.5) H9AA(0.5)
 H9AB(0.5) H9AC(0.5) C105(0.5) H10N(0.5) H10O(0.5) H10P(0.5) C104(0.5)
 H10Q(0.5) H10R(0.5) H10S(0.5) C2BA(0.5) H2BA(0.5) H2BB(0.5) H2BC(0.5)
 C103(0.5) H10T(0.5) H10U(0.5) H10V(0.5)
6.a Rotating group:
 O25(H25A,H25B), O21(H21A,H21B)
6.b Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C106(H10J,H10K), C24(H24A,H24B), C50(H50A,H50B)
6.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C89(H89), C85(H85), C87(H87), C70(H70), C63(H63), C94(H94), C96(H96),
 C68(H68), C61(H61), C59(H59), C81(H81), C107(H107), N4(H4), C5(H5), C29(H29),
 C7(H7), C31(H31), C33(H33), C14(H14), C3(H3), C36(H36), C38(H38), C12(H12),
 C51(H51), C25(H25)
6.d X=CH2 refined with riding coordinates:
 C108(H10L,H10M), C82(H82A,H82B), C52(H52A,H52B), C26(H26A,H26B)
6.e Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C100(H10A,H10B,H10C), C73(H73A,H73B,
 H73C), C99(H99A,H99B,H99C), C97(H97A,H97B,H97C), C101(H10D,H10E,H10F),
 C75(H75A,H75B,H75C), C109(H10G,H10H,H10I), C111(H11A,H11B,H11C), C77(H77A,H77B,
 H77C), C7AA(H7AA,H7AB,H7AC), C9AA(H9AA,H9AB,H9AC), C78(H78A,H78B,H78C),
 C44(H44A,H44B,H44C), C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C19(H19A,H19B,
 H19C), C43(H43A,H43B,H43C), C53(H53A,H53B,H53C), C17(H17A,H17B,H17C), C48(H48A,
 H48B,H48C), C54(H54A,H54B,H54C), C21(H21C,H21D,H21E), C47(H47A,H47B,H47C),
 C49(H49A,H49B,H49C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C41(H41A,H41B,
 H41C), C22(H22A,H22B,H22C), C113(H11D,H11E,H11F), C105(H10N,H10O,H10P),
 C104(H10Q,H10R,H10S), C2BA(H2BA,H2BB,H2BC), C103(H10T,H10U,H10V), C56(H56A,
 H56B,H56C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy2 Dy -0.04273(2) 0.77257(2) 0.74127(2) 0.03619(11) Uani 1 1 d D . . . .
Cd2 Cd 0.00339(3) 0.52333(2) 0.71097(2) 0.04171(16) Uani 1 1 d . . . . .
O17 O 0.0699(3) 0.76061(13) 0.81980(17) 0.0341(11) Uani 1 1 d . . . . .
O13 O 0.0055(3) 0.78878(13) 0.68710(19) 0.0445(13) Uani 1 1 d . . . . .
O14 O -0.0736(3) 0.70697(13) 0.7708(2) 0.0433(12) Uani 1 1 d . . . . .
O15 O -0.0199(3) 0.58490(13) 0.7369(2) 0.0484(13) Uani 1 1 d . . . . .
O20 O -0.1420(3) 1.02685(13) 0.7075(2) 0.0502(14) Uani 1 1 d . . . . .
O18 O -0.1214(3) 0.83536(14) 0.6953(2) 0.0457(13) Uani 1 1 d . . . . .
O19 O -0.0580(3) 0.95900(13) 0.7612(2) 0.0514(14) Uani 1 1 d . . . . .
O22 O -0.1061(4) 0.79088(16) 0.7933(3) 0.0648(16) Uani 1 1 d D . . . .
H22 H -0.150(3) 0.805(3) 0.7829(14) 0.097 Uiso 1 1 d DR . . . .
O16 O -0.0159(3) 0.51700(14) 0.7949(2) 0.0533(14) Uani 1 1 d . . . . .
O23 O 0.0767(4) 0.5689(2) 0.6762(3) 0.0720(18) Uani 1 1 d . . . . .
O25 O -0.1208(4) 0.4893(2) 0.6724(3) 0.088(2) Uani 1 1 d . . . . .
H25A H -0.152596 0.494369 0.634357 0.131 Uiso 1 1 d GR . . . .
H25B H -0.150586 0.500821 0.686101 0.131 Uiso 1 1 d GR . . . .
O24 O -0.0098(5) 0.5177(2) 0.6247(3) 0.092(2) Uani 1 1 d . . . . .
O21 O -0.1739(4) 0.75119(18) 0.6665(3) 0.114(3) Uani 1 1 d . U . . .
H21A H -0.205042 0.725798 0.665402 0.171 Uiso 1 1 d GR . . . .
H21B H -0.208456 0.765806 0.630329 0.171 Uiso 1 1 d GR . . . .
N5 N -0.0087(3) 0.70456(16) 0.7082(2) 0.0367(14) Uani 1 1 d . . . . .
N6 N -0.0261(4) 0.66703(16) 0.7268(2) 0.0375(14) Uani 1 1 d . . . . .
N8 N -0.0275(3) 0.87915(16) 0.7607(2) 0.0363(14) Uani 1 1 d . . . . .
H8 H -0.011075 0.905354 0.773790 0.044 Uiso 1 1 calc R . . . .
N7 N 0.0195(3) 0.84357(15) 0.7884(2) 0.0354(14) Uani 1 1 d . . . . .
C66 C -0.0375(4) 0.59083(19) 0.7749(3) 0.0374(17) Uani 1 1 d . . . . .
C65 C -0.0597(4) 0.63103(19) 0.7878(3) 0.0365(17) Uani 1 1 d . . . . .
C89 C 0.0875(4) 0.85271(19) 0.8325(3) 0.0357(16) Uani 1 1 d . . . . .
H89 H 0.099699 0.882429 0.841042 0.043 Uiso 1 1 calc R . . . .
C83 C 0.1349(4) 0.7768(2) 0.8645(3) 0.0365(16) Uani 1 1 d . . . . .
C88 C 0.1461(4) 0.8225(2) 0.8695(3) 0.0359(16) Uani 1 1 d . . . . .
C90 C -0.0976(5) 0.87306(19) 0.7140(3) 0.0376(17) Uani 1 1 d . . . . .
C93 C -0.1707(5) 0.98798(19) 0.6788(3) 0.0417(18) Uani 1 1 d . . . . .
C91 C -0.1452(4) 0.91174(19) 0.6858(3) 0.0366(17) Uani 1 1 d . . . . .
C98 C 0.1826(5) 0.7012(2) 0.9055(3) 0.047(2) Uani 1 1 d . . . . .
C85 C 0.2618(4) 0.7699(2) 0.9492(3) 0.0393(17) Uani 1 1 d . . . . .
H85 H 0.302037 0.751885 0.977117 0.047 Uiso 1 1 calc R . . . .
C64 C -0.0549(4) 0.67073(19) 0.7602(3) 0.0389(18) Uani 1 1 d . . . . .
C57 C 0.0417(5) 0.7757(2) 0.6619(3) 0.0450(19) Uani 1 1 d . . . . .
C86 C 0.2764(4) 0.8145(2) 0.9545(3) 0.0403(17) Uani 1 1 d . . . . .
C87 C 0.2166(4) 0.8402(2) 0.9146(3) 0.0419(18) Uani 1 1 d . . . . .
H87 H 0.222978 0.870676 0.917519 0.050 Uiso 1 1 calc R . . . .
C70 C -0.0766(4) 0.6349(2) 0.8310(3) 0.0457(19) Uani 1 1 d . . . . .
H70 H -0.090728 0.662390 0.838313 0.055 Uiso 1 1 calc R . . . .
C84 C 0.1949(4) 0.7503(2) 0.9076(3) 0.0391(17) Uani 1 1 d . . . . .
C69 C -0.0735(5) 0.6008(2) 0.8626(3) 0.050(2) Uani 1 1 d . . . . .
C63 C 0.0272(5) 0.6981(2) 0.6809(3) 0.046(2) Uani 1 1 d . . . . .
H63 H 0.036303 0.668899 0.675181 0.055 Uiso 1 1 calc R . . . .
C67 C -0.0380(4) 0.55496(19) 0.8089(3) 0.0416(18) Uani 1 1 d . . . . .
C92 C -0.1208(4) 0.9525(2) 0.7108(3) 0.0381(17) Uani 1 1 d . . . . .
C62 C 0.0551(5) 0.7310(2) 0.6581(3) 0.049(2) Uani 1 1 d . . . . .
C71 C -0.0227(5) 0.4785(2) 0.8213(3) 0.053(2) Uani 1 1 d . . . . .
H71A H -0.076022 0.477196 0.816315 0.080 Uiso 1 1 calc GR . . . .
H71B H 0.017562 0.479030 0.861568 0.080 Uiso 1 1 calc GR . . . .
H71C H -0.014351 0.453112 0.803845 0.080 Uiso 1 1 calc GR . . . .
C94 C -0.2364(5) 0.9834(2) 0.6279(3) 0.046(2) Uani 1 1 d . . . . .
H94 H -0.267980 1.007909 0.608519 0.056 Uiso 1 1 calc R . . . .
C74 C 0.1052(6) 0.8676(2) 0.7037(4) 0.067(3) Uani 1 1 d . . . . .
H74A H 0.085078 0.850560 0.723637 0.100 Uiso 1 1 calc GR . . . .
H74B H 0.096043 0.898319 0.706662 0.100 Uiso 1 1 calc GR . . . .
H74C H 0.162506 0.862376 0.720719 0.100 Uiso 1 1 calc GR . . . .
C96 C -0.2123(5) 0.9077(2) 0.6336(3) 0.053(2) Uani 1 1 d . . . . .
H96 H -0.227584 0.879684 0.617626 0.063 Uiso 1 1 calc R . . . .
C100 C 0.1805(6) 0.6824(2) 0.8537(3) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.139571 0.697203 0.819722 0.095 Uiso 1 1 calc GR . . . .
H10B H 0.168060 0.651512 0.850783 0.095 Uiso 1 1 calc GR . . . .
H10C H 0.232688 0.686335 0.857273 0.095 Uiso 1 1 calc GR . . . .
C58 C 0.0717(6) 0.8054(2) 0.6372(4) 0.060(2) Uani 1 1 d . . . . .
C73 C -0.0286(6) 0.8652(2) 0.6132(3) 0.063(3) Uani 1 1 d . . . . .
H73A H -0.052893 0.846773 0.629058 0.095 Uiso 1 1 calc GR . . . .
H73B H -0.054933 0.860132 0.572500 0.095 Uiso 1 1 calc GR . . . .
H73C H -0.034826 0.895544 0.620089 0.095 Uiso 1 1 calc GR . . . .
C95 C -0.2586(5) 0.9421(2) 0.6033(3) 0.054(2) Uani 1 1 d . . . . .
C99 C 0.2491(5) 0.6782(2) 0.9566(3) 0.060(2) Uani 1 1 d . . . . .
H99A H 0.300100 0.683715 0.959045 0.090 Uiso 1 1 calc GR . . . .
H99B H 0.238580 0.647046 0.953040 0.090 Uiso 1 1 calc GR . . . .
H99C H 0.251551 0.688834 0.990801 0.090 Uiso 1 1 calc GR . . . .
C68 C -0.0551(5) 0.5602(2) 0.8509(3) 0.049(2) Uani 1 1 d . . . . .
H68 H -0.054422 0.535946 0.872145 0.059 Uiso 1 1 calc R . . . .
C97 C -0.1768(5) 1.0653(2) 0.6758(3) 0.063(3) Uani 1 1 d . . . . .
H97A H -0.147304 1.090494 0.698382 0.094 Uiso 1 1 calc GR . . . .
H97B H -0.232569 1.067319 0.665864 0.094 Uiso 1 1 calc GR . . . .
H97C H -0.174463 1.064610 0.641263 0.094 Uiso 1 1 calc GR . . . .
C61 C 0.0969(7) 0.7169(3) 0.6321(4) 0.081(3) Uani 1 1 d . . . . .
H61 H 0.103479 0.686911 0.628882 0.097 Uiso 1 1 calc R . . . .
C101 C 0.1037(5) 0.6908(2) 0.9034(3) 0.061(2) Uani 1 1 d . . . . .
H10D H 0.105779 0.702589 0.937001 0.091 Uiso 1 1 calc GR . . . .
H10E H 0.096393 0.659450 0.902320 0.091 Uiso 1 1 calc GR . . . .
H10F H 0.058864 0.703779 0.869607 0.091 Uiso 1 1 calc GR . . . .
C102 C 0.3550(5) 0.8335(3) 1.0019(3) 0.052(2) Uani 1 1 d . U . . .
C80 C -0.0882(6) 0.6080(3) 0.9116(4) 0.070(3) Uani 1 1 d . . . . .
H80A H -0.145445 0.614392 0.895890 0.084 Uiso 1 1 calc R . . . .
H80B H -0.075521 0.581092 0.933811 0.084 Uiso 1 1 calc R . . . .
C72 C 0.0614(6) 0.8543(2) 0.6415(4) 0.060(2) Uani 1 1 d . . . . .
C59 C 0.1125(7) 0.7900(3) 0.6131(4) 0.090(4) Uani 1 1 d . . . . .
H59 H 0.130969 0.810205 0.596576 0.108 Uiso 1 1 calc R . . . .
C110 C 0.0411(7) 0.5460(4) 0.6315(5) 0.087(3) Uani 1 1 d . . . . .
C81 C -0.0407(7) 0.6432(4) 0.9489(4) 0.091(3) Uani 1 1 d . . . . .
H81 H 0.015574 0.639684 0.970124 0.110 Uiso 1 1 calc R . . . .
C75 C 0.0959(6) 0.8821(3) 0.6127(4) 0.080(3) Uani 1 1 d . U . . .
H75A H 0.084747 0.912593 0.614959 0.120 Uiso 1 1 calc GR . . . .
H75B H 0.071245 0.873578 0.573069 0.120 Uiso 1 1 calc GR . . . .
H75C H 0.153727 0.877668 0.631819 0.120 Uiso 1 1 calc GR . . . .
C109 C -0.0670(8) 0.7807(4) 0.8556(5) 0.108(4) Uani 1 1 d D . . . .
H10G H -0.078260 0.750700 0.860407 0.162 Uiso 1 1 calc GR . . . .
H10H H -0.088262 0.800019 0.872807 0.162 Uiso 1 1 calc GR . . . .
H10I H -0.009222 0.784837 0.873990 0.162 Uiso 1 1 calc GR . . . .
C106 C -0.3278(6) 0.9368(3) 0.5432(4) 0.079(3) Uani 1 1 d . U . . .
H10J H -0.305932 0.934515 0.518086 0.095 Uiso 1 1 calc R . . . .
H10K H -0.354922 0.909221 0.540738 0.095 Uiso 1 1 calc R . . . .
C60 C 0.1287(6) 0.7463(3) 0.6112(4) 0.078(3) Uani 1 1 d . U . . .
C107 C -0.3858(6) 0.9701(4) 0.5225(5) 0.098(4) Uani 1 1 d . . . . .
H107 H -0.407418 0.975067 0.545834 0.118 Uiso 1 1 calc R . . . .
C108 C -0.4148(6) 0.9945(3) 0.4806(4) 0.086(3) Uani 1 1 d . . . . .
H10L H -0.397529 0.992424 0.454335 0.104 Uiso 1 1 calc R . . . .
H10M H -0.454207 1.015073 0.475068 0.104 Uiso 1 1 calc R . . . .
C82 C -0.0693(8) 0.6786(4) 0.9553(5) 0.100(4) Uani 1 1 d . U . . .
H82A H -0.125303 0.683326 0.934775 0.120 Uiso 1 1 calc R . . . .
H82B H -0.034523 0.700073 0.980417 0.120 Uiso 1 1 calc R . . . .
C76 C 0.1817(10) 0.7309(5) 0.5871(7) 0.132(4) Uani 1 1 d . U . . .
C111 C 0.0606(8) 0.5528(4) 0.5864(5) 0.122(4) Uani 1 1 d . U . . .
H11A H 0.114415 0.541954 0.599380 0.182 Uiso 1 1 calc GR . . . .
H11B H 0.058133 0.583657 0.577997 0.182 Uiso 1 1 calc GR . . . .
H11C H 0.021991 0.537187 0.552318 0.182 Uiso 1 1 calc GR . . . .
C77 C 0.2625(9) 0.7109(5) 0.6395(6) 0.151(6) Uani 1 1 d . U . . .
H77A H 0.298972 0.702629 0.626744 0.227 Uiso 1 1 calc GR . . . .
H77B H 0.249172 0.685440 0.654014 0.227 Uiso 1 1 calc GR . . . .
H77C H 0.288115 0.732578 0.669415 0.227 Uiso 1 1 calc GR . . . .
C7AA C 0.3576(10) 0.8849(5) 0.9989(7) 0.057(4) Uani 0.5 1 d . U P A 1
H7AA H 0.347791 0.893583 0.961819 0.085 Uiso 0.5 1 calc GR . P A 1
H7AB H 0.410109 0.895364 1.028237 0.085 Uiso 0.5 1 calc GR . P A 1
H7AC H 0.316376 0.897364 1.004794 0.085 Uiso 0.5 1 calc GR . P A 1
C9AA C 0.3651(11) 0.8229(6) 1.0567(7) 0.064(5) Uani 0.5 1 d . U P A 1
H9AA H 0.327500 0.839950 1.062280 0.097 Uiso 0.5 1 calc GR . P A 1
H9AB H 0.419777 0.829689 1.086569 0.097 Uiso 0.5 1 calc GR . P A 1
H9AC H 0.354773 0.792136 1.057910 0.097 Uiso 0.5 1 calc GR . P A 1
C78 C 0.1398(11) 0.6962(6) 0.5489(7) 0.186(7) Uani 1 1 d . U . . .
H78A H 0.090751 0.707303 0.516313 0.279 Uiso 1 1 calc GR . . . .
H78B H 0.126338 0.674217 0.568062 0.279 Uiso 1 1 calc GR . . . .
H78C H 0.173658 0.683434 0.536166 0.279 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.44461(2) 0.55985(2) 0.73438(2) 0.03823(11) Uani 1 1 d D . . . .
Cd1A Cd 0.46637(18) 0.30970(3) 0.74877(6) 0.0553(6) Uani 0.692(9) 1 d . . . B
-2
O1 O 0.4874(3) 0.55018(13) 0.67608(18) 0.0361(11) Uani 1 1 d . . . . .
O5 O 0.5612(3) 0.56677(13) 0.81193(19) 0.0370(11) Uani 1 1 d . . . . .
O6 O 0.3619(3) 0.50020(14) 0.6801(2) 0.0506(14) Uani 1 1 d . . . . .
O10 O 0.3143(3) 0.58763(15) 0.6663(2) 0.0470(13) Uani 1 1 d D . . . .
H10 H 0.2807(16) 0.598(2) 0.6758(9) 0.070 Uiso 1 1 d DR . . . .
O2 O 0.4197(3) 0.62157(15) 0.7749(2) 0.0502(13) Uani 1 1 d . . . . .
O3 O 0.4950(5) 0.74591(17) 0.7669(3) 0.093(2) Uani 1 1 d . . . . .
O9 O 0.3858(4) 0.53297(19) 0.7874(3) 0.081(2) Uani 1 1 d . . . . .
O8 O 0.3365(5) 0.3088(2) 0.6631(3) 0.119(3) Uani 1 1 d . U . . .
O7 O 0.4266(5) 0.3728(2) 0.7226(3) 0.112(2) Uani 1 1 d . U . . .
O4 O 0.5101(5) 0.8066(2) 0.8383(3) 0.111(3) Uani 1 1 d . U . . .
O11 O 0.4065(7) 0.2708(3) 0.7906(5) 0.158(4) Uani 1 1 d D U . . .
O12 O 0.5152(8) 0.3100(4) 0.8380(5) 0.182(5) Uani 1 1 d D U . . .
N2 N 0.4743(4) 0.66672(18) 0.7383(3) 0.0500(17) Uani 1 1 d . . . . .
N1 N 0.4855(4) 0.63104(16) 0.7133(2) 0.0400(15) Uani 1 1 d . . . . .
N4 N 0.4572(4) 0.45318(18) 0.7356(2) 0.0545(19) Uani 1 1 d . . . . .
H4 H 0.474564 0.426423 0.743462 0.065 Uiso 1 1 calc R . . . .
N3 N 0.5043(4) 0.48653(17) 0.7692(2) 0.0455(16) Uani 1 1 d . . . . .
C1 C 0.5284(4) 0.5661(2) 0.6543(3) 0.0404(18) Uani 1 1 d . . . . .
C28 C 0.6852(4) 0.5708(2) 0.8997(3) 0.0420(18) Uani 1 1 d . . . . .
C27 C 0.6238(5) 0.5473(2) 0.8536(3) 0.0427(18) Uani 1 1 d . . . . .
C32 C 0.6322(5) 0.5026(2) 0.8526(3) 0.0427(19) Uani 1 1 d . . . . .
C30 C 0.7606(5) 0.5027(3) 0.9400(3) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.5492(4) 0.6100(2) 0.6602(3) 0.0410(18) Uani 1 1 d . . . . .
C2 C 0.5538(4) 0.5393(2) 0.6249(3) 0.0438(19) Uani 1 1 d . . . . .
C44 C 0.6011(4) 0.6288(2) 0.9067(3) 0.0433(18) Uani 1 1 d . . . . .
H44A H 0.554102 0.620356 0.870833 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.598408 0.659713 0.913052 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.602464 0.612357 0.937456 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.5947(5) 0.6270(2) 0.6387(3) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.606969 0.656967 0.642838 0.057 Uiso 1 1 calc R . . . .
C16 C 0.5346(5) 0.4909(2) 0.6164(3) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.7511(5) 0.5481(3) 0.9413(3) 0.053(2) Uani 1 1 d . . . . .
H29 H 0.791830 0.563874 0.972107 0.063 Uiso 1 1 calc R . . . .
C7 C 0.5255(4) 0.6398(2) 0.6889(3) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.540919 0.669001 0.690132 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7006(5) 0.4809(3) 0.8963(3) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.704080 0.450360 0.894746 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5720(5) 0.4686(2) 0.6740(3) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.629978 0.467083 0.690984 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.550391 0.439298 0.669167 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.559484 0.485060 0.698692 0.091 Uiso 1 1 calc GR . . . .
C33 C 0.5724(5) 0.4747(2) 0.8109(3) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.584194 0.444761 0.814333 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4295(5) 0.6849(3) 0.8495(4) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.410974 0.656865 0.851058 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6217(5) 0.6011(3) 0.6116(3) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.5989(5) 0.5577(3) 0.6052(3) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.615767 0.539496 0.585712 0.063 Uiso 1 1 calc R . . . .
C45 C 0.6738(5) 0.6422(2) 0.8540(3) 0.058(2) Uani 1 1 d . . . . .
H45A H 0.725547 0.639787 0.856614 0.087 Uiso 1 1 calc GR . . . .
H45B H 0.660692 0.672703 0.854011 0.087 Uiso 1 1 calc GR . . . .
H45C H 0.632576 0.628585 0.819020 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.4438(5) 0.4847(2) 0.5856(3) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.423140 0.497749 0.607783 0.092 Uiso 1 1 calc GR . . . .
H19B H 0.431369 0.453761 0.580909 0.092 Uiso 1 1 calc GR . . . .
H19C H 0.418990 0.498508 0.548537 0.092 Uiso 1 1 calc GR . . . .
C10 C 0.4735(6) 0.7362(2) 0.8023(4) 0.069(3) Uani 1 1 d . . . . .
C34 C 0.3856(5) 0.4615(2) 0.6914(3) 0.055(2) Uani 1 1 d . . . . .
C46 C 0.8330(6) 0.4799(3) 0.9887(4) 0.072(3) Uani 1 1 d . . . . .
C8 C 0.4451(5) 0.6587(2) 0.7709(3) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.3369(6) 0.4255(2) 0.6578(4) 0.062(2) Uani 1 1 d . . . . .
C43 C 0.7479(5) 0.6390(3) 0.9585(3) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.750698 0.626019 0.991726 0.093 Uiso 1 1 calc GR . . . .
H43B H 0.740096 0.670190 0.958616 0.093 Uiso 1 1 calc GR . . . .
H43C H 0.797720 0.633269 0.959206 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.4470(5) 0.6952(2) 0.8073(3) 0.062(3) Uani 1 1 d . . . . .
C53 C 0.2708(6) 0.5767(3) 0.6083(3) 0.073(3) Uani 1 1 d D . . . .
H53A H 0.235684 0.600708 0.586639 0.109 Uiso 1 1 calc GR . . . .
H53B H 0.238585 0.550880 0.602783 0.109 Uiso 1 1 calc GR . . . .
H53C H 0.307961 0.570903 0.595273 0.109 Uiso 1 1 calc GR . . . .
C36 C 0.2681(6) 0.4329(3) 0.6083(4) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.252915 0.461888 0.596620 0.081 Uiso 1 1 calc R . . . .
C13 C 0.4397(6) 0.7159(4) 0.8883(4) 0.083(3) Uani 1 1 d . . . . .
C37 C 0.2187(7) 0.4000(3) 0.5740(4) 0.081(3) Uani 1 1 d . . . . .
C17 C 0.5675(6) 0.4676(3) 0.5833(4) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.541493 0.479120 0.544894 0.112 Uiso 1 1 calc GR . . . .
H17B H 0.556696 0.436635 0.581973 0.112 Uiso 1 1 calc GR . . . .
H17C H 0.625155 0.472370 0.602127 0.112 Uiso 1 1 calc GR . . . .
C48 C 0.8297(5) 0.4827(3) 1.0418(4) 0.080(3) Uani 1 1 d . . . . .
H48A H 0.841871 0.512287 1.056468 0.120 Uiso 1 1 calc GR . . . .
H48B H 0.868847 0.462866 1.070105 0.120 Uiso 1 1 calc GR . . . .
H48C H 0.776126 0.474856 1.033487 0.120 Uiso 1 1 calc GR . . . .
C39 C 0.3068(6) 0.3508(3) 0.6396(4) 0.082(3) Uani 1 1 d . U . . .
C54 C 0.4041(8) 0.5442(4) 0.8399(5) 0.108(4) Uani 1 1 d . . . . .
H54A H 0.398588 0.575553 0.841628 0.163 Uiso 1 1 calc GR . . . .
H54B H 0.459210 0.535776 0.867075 0.163 Uiso 1 1 calc GR . . . .
H54C H 0.367866 0.529584 0.849094 0.163 Uiso 1 1 calc GR . . . .
C40 C 0.3610(6) 0.3834(3) 0.6765(4) 0.080(3) Uani 1 1 d . U . . .
C11 C 0.4835(7) 0.7659(3) 0.8446(5) 0.094(4) Uani 1 1 d . . . . .
C38 C 0.2424(6) 0.3582(3) 0.5918(4) 0.084(3) Uani 1 1 d . U . . .
H38 H 0.211367 0.334696 0.568919 0.101 Uiso 1 1 calc R . . . .
C20 C 0.6734(5) 0.6182(3) 0.5896(4) 0.070(3) Uani 1 1 d . . . . .
C21 C 0.6478(7) 0.6046(4) 0.5319(4) 0.103(4) Uani 1 1 d . . . . .
H21C H 0.664860 0.574831 0.532368 0.155 Uiso 1 1 calc GR . . . .
H21D H 0.671923 0.623594 0.516392 0.155 Uiso 1 1 calc GR . . . .
H21E H 0.589567 0.606422 0.508420 0.155 Uiso 1 1 calc GR . . . .
C12 C 0.4644(7) 0.7571(4) 0.8841(5) 0.093(3) Uani 1 1 d . U . . .
H12 H 0.467981 0.779099 0.909163 0.111 Uiso 1 1 calc R . . . .
C24 C 0.4267(11) 0.7033(6) 0.9343(7) 0.184(5) Uani 1 1 d D U . . .
H24A H 0.426058 0.730007 0.953721 0.220 Uiso 1 1 calc R . . . .
H24B H 0.373003 0.690250 0.917117 0.220 Uiso 1 1 calc R . . . .
C47 C 0.8285(7) 0.4286(3) 0.9790(5) 0.115(5) Uani 1 1 d . . . . .
H47A H 0.776556 0.417933 0.971122 0.173 Uiso 1 1 calc GR . . . .
H47B H 0.871000 0.414552 1.012967 0.173 Uiso 1 1 calc GR . . . .
H47C H 0.835090 0.422115 0.947018 0.173 Uiso 1 1 calc GR . . . .
C50 C 0.1411(7) 0.4088(4) 0.5196(5) 0.103(4) Uani 1 1 d . . . . .
H50A H 0.097282 0.393926 0.520906 0.123 Uiso 1 1 calc R . . . .
H50B H 0.130070 0.440168 0.516669 0.123 Uiso 1 1 calc R . . . .
C49 C 0.9058(7) 0.4964(4) 0.9949(5) 0.115(4) Uani 1 1 d . U . . .
H49A H 0.900494 0.498289 0.957742 0.172 Uiso 1 1 calc GR . . . .
H49B H 0.949998 0.477036 1.019078 0.172 Uiso 1 1 calc GR . . . .
H49C H 0.916541 0.525193 1.011951 0.172 Uiso 1 1 calc GR . . . .
C15 C 0.5181(8) 0.8403(4) 0.8772(5) 0.132(5) Uani 1 1 d . U . . .
H15A H 0.466355 0.845392 0.873752 0.198 Uiso 1 1 calc GR . . . .
H15B H 0.536510 0.866889 0.868354 0.198 Uiso 1 1 calc GR . . . .
H15C H 0.556956 0.831318 0.915827 0.198 Uiso 1 1 calc GR . . . .
C51 C 0.1412(7) 0.3952(5) 0.4712(6) 0.127(5) Uani 1 1 d . . . . .
H51 H 0.173973 0.411265 0.461637 0.153 Uiso 1 1 calc R . . . .
C23 C 0.6773(9) 0.6651(5) 0.5894(6) 0.156(6) Uani 1 1 d . U . . .
H23A H 0.623265 0.676872 0.567142 0.234 Uiso 1 1 calc GR . . . .
H23B H 0.708731 0.674052 0.572714 0.234 Uiso 1 1 calc GR . . . .
H23C H 0.702611 0.675804 0.628130 0.234 Uiso 1 1 calc GR . . . .
C52 C 0.0999(9) 0.3619(6) 0.4366(6) 0.183(8) Uani 1 1 d . . . . .
H52A H 0.066121 0.344708 0.444050 0.219 Uiso 1 1 calc R . . . .
H52B H 0.104674 0.355687 0.404836 0.219 Uiso 1 1 calc R . . . .
C41 C 0.2944(9) 0.2715(4) 0.6271(6) 0.150(5) Uani 1 1 d . U . . .
H41A H 0.316559 0.264970 0.603186 0.225 Uiso 1 1 calc GR . . . .
H41B H 0.237555 0.278226 0.603268 0.225 Uiso 1 1 calc GR . . . .
H41C H 0.301225 0.246472 0.650761 0.225 Uiso 1 1 calc GR . . . .
C22 C 0.7579(8) 0.6020(5) 0.6287(6) 0.151(6) Uani 1 1 d . U . . .
H22A H 0.781064 0.616898 0.664994 0.226 Uiso 1 1 calc GR . . . .
H22B H 0.790329 0.607850 0.611742 0.226 Uiso 1 1 calc GR . . . .
H22C H 0.756751 0.570893 0.634396 0.226 Uiso 1 1 calc GR . . . .
C113 C -0.2773(5) 0.5535(3) 0.7729(4) 0.075(3) Uani 1 1 d . U . . .
H11D H -0.335564 0.553345 0.748910 0.113 Uiso 1 1 calc GR . . . .
H11E H -0.258128 0.583342 0.780961 0.113 Uiso 1 1 calc GR . . . .
H11F H -0.261470 0.538474 0.808295 0.113 Uiso 1 1 calc GR . . . .
N9 N -0.2129(7) 0.5088(4) 0.7226(5) 0.144(4) Uani 1 1 d . U . . .
C112 C -0.2431(9) 0.5319(5) 0.7442(6) 0.129(5) Uani 1 1 d . U . . .
C105 C 0.4084(10) 0.7970(5) 1.0442(7) 0.065(5) Uani 0.5 1 d . . P A -1
H10N H 0.386511 0.788574 1.067601 0.097 Uiso 0.5 1 calc GR . P A -1
H10O H 0.462934 0.807768 1.068263 0.097 Uiso 0.5 1 calc GR . P A -1
H10P H 0.409139 0.771864 1.022896 0.097 Uiso 0.5 1 calc GR . P A -1
C104 C 0.3343(10) 0.8633(5) 1.0366(7) 0.060(5) Uani 0.5 1 d . . P A -1
H10Q H 0.302374 0.887581 1.013108 0.090 Uiso 0.5 1 calc GR . P A -1
H10R H 0.383565 0.874223 1.069122 0.090 Uiso 0.5 1 calc GR . P A -1
H10S H 0.303772 0.847202 1.049640 0.090 Uiso 0.5 1 calc GR . P A -1
C2BA C 0.4227(9) 0.8203(6) 0.9943(8) 0.065(5) Uani 0.5 1 d . . P A 1
H2BA H 0.463035 0.804970 1.027971 0.097 Uiso 0.5 1 calc GR . P A 1
H2BB H 0.446710 0.846114 0.988524 0.097 Uiso 0.5 1 calc GR . P A 1
H2BC H 0.402672 0.801378 0.961407 0.097 Uiso 0.5 1 calc GR . P A 1
C103 C 0.3970(13) 0.8546(7) 0.9778(8) 0.079(6) Uani 0.5 1 d . U P A -1
H10T H 0.370111 0.881705 0.960033 0.095 Uiso 0.5 1 calc GR . P A -1
H10U H 0.397133 0.835633 0.949518 0.119 Uiso 0.5 1 calc GR . P A -1
H10V H 0.452057 0.860545 1.007684 0.119 Uiso 0.5 1 calc GR . P A -1
C56 C 0.4493(15) 0.2806(8) 0.8826(10) 0.280(13) Uani 1 1 d D U . . .
H56A H 0.499686 0.284579 0.918389 0.420 Uiso 1 1 calc GR . . . .
H56B H 0.429001 0.251450 0.881085 0.420 Uiso 1 1 calc GR . . . .
H56C H 0.410293 0.301852 0.879783 0.420 Uiso 1 1 calc GR . . . .
C55 C 0.4635(12) 0.2869(7) 0.8338(9) 0.198(9) Uani 1 1 d D U . . .
C26 C 0.4350(13) 0.6311(6) 0.9596(8) 0.225(9) Uani 1 1 d D U . C 1
H26A H 0.382223 0.629811 0.928031 0.270 Uiso 1 1 calc R . . C 1
H26B H 0.459377 0.605972 0.981358 0.270 Uiso 1 1 calc R . . C 1
C25 C 0.4817(12) 0.6745(6) 0.9756(8) 0.187(5) Uani 1 1 d D U . . .
H25 H 0.534251 0.680181 1.005780 0.224 Uiso 1 1 calc R . . C .
Cd1B Cd 0.5039(5) 0.30847(7) 0.74018(16) 0.068(2) Uani 0.327(9) 1 d . . . B 2
C79 C 0.2093(9) 0.7638(4) 0.5655(6) 0.132(4) Uani 1 1 d . U . . .
H79A H 0.168251 0.786110 0.547324 0.198 Uiso 1 1 calc GR . . . .
H79B H 0.220701 0.751297 0.537889 0.198 Uiso 1 1 calc GR . . . .
H79C H 0.258076 0.776664 0.596465 0.198 Uiso 1 1 calc GR . . . .
C42 C 0.6778(5) 0.6192(2) 0.9050(3) 0.0462(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O17 2.187(4) . ?
Dy2 O13 2.202(5) . ?
Dy2 O14 2.382(4) . ?
Dy2 O18 2.399(4) . ?
Dy2 O22 2.403(5) . ?
Dy2 O21 2.415(6) . ?
Dy2 N5 2.520(6) . ?
Dy2 N7 2.528(5) . ?
Cd2 O15 2.169(5) . ?
Cd2 O20 2.480(5) 2_546 ?
Cd2 O19 2.204(4) 2_546 ?
Cd2 O16 2.547(5) . ?
Cd2 O23 2.529(6) . ?
Cd2 O25 2.341(6) . ?
Cd2 O24 2.272(6) . ?
Cd2 C110 2.748(11) . ?
O17 C83 1.335(8) . ?
O13 C57 1.289(8) . ?
O14 C64 1.262(8) . ?
O15 C66 1.277(8) . ?
O20 C93 1.392(8) . ?
O20 C97 1.429(8) . ?
O18 C90 1.265(7) . ?
O19 C92 1.315(8) . ?
O22 C109 1.518(12) . ?
O16 C67 1.376(8) . ?
O16 C71 1.440(8) . ?
O23 C110 1.276(12) . ?
O24 C110 1.268(13) . ?
N5 N6 1.382(7) . ?
N5 C63 1.286(9) . ?
N6 C64 1.315(9) . ?
N8 N7 1.387(7) . ?
N8 C90 1.326(9) . ?
N7 C89 1.291(8) . ?
C66 C65 1.425(9) . ?
C66 C67 1.460(9) . ?
C65 C64 1.477(9) . ?
C65 C70 1.398(10) . ?
C89 C88 1.424(9) . ?
C83 C88 1.428(9) . ?
C83 C84 1.427(9) . ?
C88 C87 1.410(9) . ?
C90 C91 1.471(9) . ?
C93 C92 1.434(9) . ?
C93 C94 1.339(10) . ?
C91 C92 1.400(9) . ?
C91 C96 1.368(10) . ?
C98 C84 1.536(9) . ?
C98 C100 1.530(10) . ?
C98 C99 1.520(10) . ?
C98 C101 1.550(11) . ?
C85 C86 1.403(9) . ?
C85 C84 1.364(10) . ?
C57 C62 1.422(9) . ?
C57 C58 1.439(10) . ?
C86 C87 1.376(10) . ?
C86 C102 1.534(10) . ?
C70 C69 1.352(10) . ?
C69 C68 1.392(10) . ?
C69 C80 1.542(11) . ?
C63 C62 1.449(10) . ?
C67 C68 1.376(10) . ?
C62 C61 1.408(11) . ?
C94 C95 1.410(9) . ?
C74 C72 1.535(12) . ?
C96 C95 1.371(10) . ?
C58 C72 1.541(10) . ?
C58 C59 1.365(11) . ?
C73 C72 1.551(12) . ?
C95 C106 1.519(11) . ?
C61 C60 1.385(13) . ?
C102 C7AA 1.599(16) . ?
C102 C9AA 1.462(18) . ?
C102 C105 1.574(18) . ?
C102 C104 1.529(16) . ?
C102 C2BA 1.501(19) . ?
C102 C103 1.45(2) . ?
C80 C81 1.461(14) . ?
C72 C75 1.545(11) . ?
C59 C60 1.397(12) . ?
C110 C111 1.496(14) . ?
C81 C82 1.283(14) . ?
C106 C107 1.418(13) . ?
C60 C76 1.570(17) . ?
C107 C108 1.248(13) . ?
C76 C77 1.619(18) . ?
C76 C78 1.433(19) . ?
C76 C79 1.421(17) . ?
C7AA C104 1.49(2) . ?
C7AA C103 1.51(3) . ?
C9AA C105 1.34(2) . ?
C9AA C104 1.38(2) . ?
Dy1 O1 2.189(5) . ?
Dy1 O5 2.194(5) . ?
Dy1 O6 2.406(5) . ?
Dy1 O10 2.416(5) . ?
Dy1 O2 2.392(5) . ?
Dy1 O9 2.431(6) . ?
Dy1 N1 2.516(6) . ?
Dy1 N3 2.508(6) . ?
Cd1A O8 2.424(8) . ?
Cd1A O7 2.092(7) . ?
Cd1A O11 2.360(11) . ?
Cd1A O12 2.141(12) . ?
Cd1A C55 2.49(2) . ?
Cd1A Cd1B 0.881(8) . ?
O1 C1 1.322(8) . ?
O5 C27 1.318(8) . ?
O6 C34 1.265(8) . ?
O10 C53 1.419(9) . ?
O2 C8 1.280(9) . ?
O3 C10 1.285(11) . ?
O3 Cd1B 1.950(6) 2_656 ?
O9 C54 1.353(11) . ?
O8 C39 1.435(11) . ?
O8 C41 1.471(12) . ?
O7 C40 1.302(11) . ?
O7 Cd1B 2.396(9) . ?
O4 C11 1.408(12) . ?
O4 C15 1.449(11) . ?
O4 Cd1B 2.047(11) 2_656 ?
O11 C55 1.243(15) . ?
O12 C55 1.196(15) . ?
O12 Cd1B 2.602(15) . ?
N2 N1 1.381(8) . ?
N2 C8 1.316(11) . ?
N1 C7 1.298(9) . ?
N4 N3 1.378(8) . ?
N4 C34 1.327(10) . ?
N3 C33 1.288(9) . ?
C1 C6 1.406(9) . ?
C1 C2 1.421(10) . ?
C28 C27 1.424(10) . ?
C28 C29 1.398(10) . ?
C28 C42 1.521(10) . ?
C27 C32 1.396(9) . ?
C32 C31 1.428(10) . ?
C32 C33 1.434(10) . ?
C30 C29 1.421(11) . ?
C30 C31 1.356(11) . ?
C30 C46 1.535(11) . ?
C6 C5 1.405(10) . ?
C6 C7 1.441(10) . ?
C2 C16 1.535(10) . ?
C2 C3 1.376(10) . ?
C44 C42 1.554(10) . ?
C5 C4 1.379(11) . ?
C16 C18 1.535(10) . ?
C16 C19 1.535(11) . ?
C16 C17 1.542(11) . ?
C14 C9 1.414(13) . ?
C14 C13 1.378(11) . ?
C4 C3 1.399(10) . ?
C4 C20 1.519(12) . ?
C45 C42 1.546(10) . ?
C10 C9 1.405(12) . ?
C10 C11 1.423(13) . ?
C10 Cd1B 2.671(11) 2_656 ?
C34 C35 1.450(11) . ?
C46 C48 1.508(12) . ?
C46 C47 1.606(13) . ?
C46 C49 1.439(14) . ?
C8 C9 1.503(10) . ?
C35 C36 1.358(12) . ?
C35 C40 1.393(11) . ?
C43 C42 1.535(10) . ?
C36 C37 1.389(11) . ?
C13 C12 1.391(15) . ?
C13 C24 1.473(18) . ?
C37 C38 1.380(13) . ?
C37 C50 1.513(14) . ?
C39 C40 1.439(13) . ?
C39 C38 1.294(12) . ?
C11 C12 1.353(15) . ?
C20 C21 1.468(12) . ?
C20 C23 1.453(15) . ?
C20 C22 1.521(16) . ?
C24 C25 1.413(15) . ?
C50 C51 1.405(16) . ?
C51 C52 1.358(16) . ?
C113 C112 1.440(17) . ?
N9 C112 1.259(16) . ?
C105 C2BA 1.70(3) . ?
C2BA C103 1.16(2) . ?
C56 C55 1.525(16) . ?
C26 C25 1.554(16) . ?

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
O17 Dy2 O13 98.64(17) . . ?
O17 Dy2 O14 79.50(16) . . ?
O17 Dy2 O18 134.99(16) . . ?
O17 Dy2 O22 90.61(19) . . ?
O17 Dy2 O21 152.46(19) . . ?
O17 Dy2 N5 84.27(16) . . ?
O17 Dy2 N7 70.33(17) . . ?
O13 Dy2 O14 134.57(15) . . ?
O13 Dy2 O18 80.58(17) . . ?
O13 Dy2 O22 152.72(17) . . ?
O13 Dy2 O21 96.8(2) . . ?
O13 Dy2 N5 69.97(17) . . ?
O13 Dy2 N7 83.80(17) . . ?
O14 Dy2 O18 131.88(17) . . ?
O14 Dy2 O22 72.26(16) . . ?
O14 Dy2 O21 73.4(2) . . ?
O14 Dy2 N5 64.66(17) . . ?
O14 Dy2 N7 134.84(17) . . ?
O18 Dy2 O22 74.85(18) . . ?
O18 Dy2 O21 70.13(18) . . ?
O18 Dy2 N5 134.66(16) . . ?
O18 Dy2 N7 64.83(18) . . ?
O22 Dy2 O21 86.0(3) . . ?
O22 Dy2 N5 136.85(18) . . ?
O22 Dy2 N7 75.21(18) . . ?
O21 Dy2 N5 79.8(2) . . ?
O21 Dy2 N7 134.23(19) . . ?
N5 Dy2 N7 140.22(18) . . ?
O15 Cd2 O20 88.73(18) . 2_546 ?
O15 Cd2 O19 145.71(19) . 2_546 ?
O15 Cd2 O16 67.03(16) . . ?
O15 Cd2 O23 83.9(2) . . ?
O15 Cd2 O25 101.6(2) . . ?
O15 Cd2 O24 119.1(2) . . ?
O15 Cd2 C110 103.3(3) . . ?
O20 Cd2 O16 77.26(17) 2_546 . ?
O20 Cd2 O23 75.75(18) 2_546 . ?
O20 Cd2 C110 95.7(3) 2_546 . ?
O19 Cd2 O20 67.43(16) 2_546 2_546 ?
O19 Cd2 O16 83.33(17) 2_546 . ?
O19 Cd2 O23 111.7(2) 2_546 . ?
O19 Cd2 O25 87.4(2) 2_546 . ?
O19 Cd2 O24 94.0(2) 2_546 . ?
O19 Cd2 C110 103.3(3) 2_546 . ?
O16 Cd2 C110 167.8(3) . . ?
O23 Cd2 O16 140.37(19) . . ?
O23 Cd2 C110 27.6(3) . . ?
O25 Cd2 O20 145.67(19) . 2_546 ?
O25 Cd2 O16 77.0(2) . . ?
O25 Cd2 O23 137.4(2) . . ?
O25 Cd2 C110 113.2(3) . . ?
O24 Cd2 O20 116.0(2) . 2_546 ?
O24 Cd2 O16 164.3(2) . . ?
O24 Cd2 O23 54.7(2) . . ?
O24 Cd2 O25 87.5(3) . . ?
O24 Cd2 C110 27.2(3) . . ?
C83 O17 Dy2 148.1(4) . . ?
C57 O13 Dy2 147.6(4) . . ?
C64 O14 Dy2 121.7(5) . . ?
C66 O15 Cd2 126.3(4) . . ?
C93 O20 Cd2 114.3(4) . 2_556 ?
C93 O20 C97 116.5(6) . . ?
C97 O20 Cd2 123.2(4) . 2_556 ?
C90 O18 Dy2 122.1(5) . . ?
C92 O19 Cd2 122.0(4) . 2_556 ?
C109 O22 Dy2 121.3(6) . . ?
C67 O16 Cd2 114.0(4) . . ?
C67 O16 C71 116.2(6) . . ?
C71 O16 Cd2 128.5(4) . . ?
C110 O23 Cd2 85.8(6) . . ?
C110 O24 Cd2 97.8(6) . . ?
N6 N5 Dy2 114.1(4) . . ?
C63 N5 Dy2 132.2(4) . . ?
C63 N5 N6 113.6(6) . . ?
C64 N6 N5 117.7(5) . . ?
C90 N8 N7 119.0(5) . . ?
N8 N7 Dy2 113.6(4) . . ?
C89 N7 Dy2 131.8(4) . . ?
C89 N7 N8 114.6(5) . . ?
O15 C66 C65 125.4(6) . . ?
O15 C66 C67 121.1(6) . . ?
C65 C66 C67 113.5(7) . . ?
C66 C65 C64 119.3(7) . . ?
C70 C65 C66 121.7(6) . . ?
C70 C65 C64 118.5(6) . . ?
N7 C89 C88 126.2(6) . . ?
O17 C83 C88 119.2(6) . . ?
O17 C83 C84 122.6(6) . . ?
C84 C83 C88 118.2(6) . . ?
C89 C88 C83 123.7(6) . . ?
C87 C88 C89 116.1(6) . . ?
C87 C88 C83 120.2(6) . . ?
O18 C90 N8 120.5(6) . . ?
O18 C90 C91 122.4(7) . . ?
N8 C90 C91 117.1(6) . . ?
O20 C93 C92 111.4(6) . . ?
C94 C93 O20 125.3(6) . . ?
C94 C93 C92 123.3(6) . . ?
C92 C91 C90 120.7(7) . . ?
C96 C91 C90 119.1(6) . . ?
C96 C91 C92 120.1(6) . . ?
C84 C98 C101 109.9(6) . . ?
C100 C98 C84 110.0(6) . . ?
C100 C98 C101 110.0(7) . . ?
C99 C98 C84 112.8(6) . . ?
C99 C98 C100 106.9(6) . . ?
C99 C98 C101 107.1(6) . . ?
C84 C85 C86 125.7(7) . . ?
O14 C64 N6 121.5(6) . . ?
O14 C64 C65 121.2(7) . . ?
N6 C64 C65 117.2(6) . . ?
O13 C57 C62 121.4(6) . . ?
O13 C57 C58 121.8(6) . . ?
C62 C57 C58 116.8(7) . . ?
C85 C86 C102 121.8(7) . . ?
C87 C86 C85 116.3(6) . . ?
C87 C86 C102 121.9(6) . . ?
C86 C87 C88 121.7(6) . . ?
C69 C70 C65 122.3(7) . . ?
C83 C84 C98 119.6(6) . . ?
C85 C84 C83 117.8(6) . . ?
C85 C84 C98 122.6(6) . . ?
C70 C69 C68 119.2(8) . . ?
C70 C69 C80 119.4(7) . . ?
C68 C69 C80 121.4(7) . . ?
N5 C63 C62 126.1(6) . . ?
O16 C67 C66 111.2(7) . . ?
O16 C67 C68 126.0(6) . . ?
C68 C67 C66 122.7(6) . . ?
O19 C92 C93 120.3(6) . . ?
O19 C92 C91 123.8(6) . . ?
C91 C92 C93 115.8(6) . . ?
C57 C62 C63 121.9(7) . . ?
C61 C62 C57 121.2(7) . . ?
C61 C62 C63 116.9(6) . . ?
C93 C94 C95 119.6(6) . . ?
C91 C96 C95 123.2(6) . . ?
C57 C58 C72 119.5(7) . . ?
C59 C58 C57 119.6(7) . . ?
C59 C58 C72 120.8(7) . . ?
C94 C95 C106 120.4(7) . . ?
C96 C95 C94 118.0(7) . . ?
C96 C95 C106 121.4(7) . . ?
C67 C68 C69 120.5(7) . . ?
C60 C61 C62 120.8(8) . . ?
C86 C102 C7AA 112.4(8) . . ?
C86 C102 C105 110.5(8) . . ?
C9AA C102 C86 110.0(10) . . ?
C9AA C102 C7AA 106.6(10) . . ?
C9AA C102 C105 52.1(9) . . ?
C9AA C102 C104 54.7(9) . . ?
C9AA C102 C2BA 115.4(12) . . ?
C105 C102 C7AA 136.8(10) . . ?
C104 C102 C86 107.2(9) . . ?
C104 C102 C7AA 57.0(9) . . ?
C104 C102 C105 104.9(10) . . ?
C2BA C102 C86 110.1(8) . . ?
C2BA C102 C7AA 102.1(11) . . ?
C2BA C102 C105 67.3(11) . . ?
C2BA C102 C104 142.2(10) . . ?
C103 C102 C86 109.5(10) . . ?
C103 C102 C7AA 59.2(11) . . ?
C103 C102 C9AA 140.4(13) . . ?
C103 C102 C105 110.4(13) . . ?
C103 C102 C104 114.3(12) . . ?
C103 C102 C2BA 46.3(10) . . ?
C81 C80 C69 113.1(7) . . ?
C74 C72 C58 109.3(6) . . ?
C74 C72 C73 109.9(7) . . ?
C74 C72 C75 106.9(7) . . ?
C58 C72 C73 109.5(7) . . ?
C58 C72 C75 113.6(7) . . ?
C75 C72 C73 107.6(7) . . ?
C58 C59 C60 123.9(8) . . ?
O23 C110 Cd2 66.6(5) . . ?
O23 C110 C111 119.0(11) . . ?
O24 C110 Cd2 55.0(5) . . ?
O24 C110 O23 121.4(10) . . ?
O24 C110 C111 119.6(11) . . ?
C111 C110 Cd2 173.2(9) . . ?
C82 C81 C80 124.8(12) . . ?
C107 C106 C95 116.1(8) . . ?
C61 C60 C59 117.5(9) . . ?
C61 C60 C76 121.0(10) . . ?
C59 C60 C76 121.5(10) . . ?
C108 C107 C106 134.7(14) . . ?
C60 C76 C77 106.8(11) . . ?
C78 C76 C60 106.8(14) . . ?
C78 C76 C77 107.3(13) . . ?
C79 C76 C60 116.0(12) . . ?
C79 C76 C77 104.2(14) . . ?
C79 C76 C78 115.1(14) . . ?
C104 C7AA C102 59.2(8) . . ?
C104 C7AA C103 112.9(14) . . ?
C103 C7AA C102 55.6(10) . . ?
C105 C9AA C102 68.3(12) . . ?
C105 C9AA C104 130.2(18) . . ?
C104 C9AA C102 65.2(10) . . ?
O1 Dy1 O5 97.78(17) . . ?
O1 Dy1 O6 79.88(17) . . ?
O1 Dy1 O10 97.13(16) . . ?
O1 Dy1 O2 134.75(17) . . ?
O1 Dy1 O9 151.42(17) . . ?
O1 Dy1 N1 70.14(17) . . ?
O1 Dy1 N3 83.12(17) . . ?
O5 Dy1 O6 135.41(16) . . ?
O5 Dy1 O10 151.10(16) . . ?
O5 Dy1 O2 79.80(16) . . ?
O5 Dy1 O9 91.1(2) . . ?
O5 Dy1 N1 81.19(17) . . ?
O5 Dy1 N3 70.69(18) . . ?
O6 Dy1 O10 71.75(16) . . ?
O6 Dy1 O9 74.83(18) . . ?
O6 Dy1 N1 136.12(17) . . ?
O6 Dy1 N3 64.80(18) . . ?
O10 Dy1 O9 87.5(2) . . ?
O10 Dy1 N1 80.82(18) . . ?
O10 Dy1 N3 135.82(19) . . ?
O2 Dy1 O6 132.31(18) . . ?
O2 Dy1 O10 72.12(16) . . ?
O2 Dy1 O9 73.50(19) . . ?
O2 Dy1 N1 64.81(19) . . ?
O2 Dy1 N3 135.29(18) . . ?
O9 Dy1 N1 138.3(2) . . ?
O9 Dy1 N3 74.3(2) . . ?
N3 Dy1 N1 138.0(2) . . ?
O8 Cd1A C55 113.6(5) . . ?
O7 Cd1A O8 69.9(3) . . ?
O7 Cd1A O11 117.3(4) . . ?
O7 Cd1A O12 105.1(4) . . ?
O7 Cd1A C55 114.1(6) . . ?
O11 Cd1A O8 86.6(4) . . ?
O11 Cd1A C55 29.6(4) . . ?
O12 Cd1A O8 138.5(5) . . ?
O12 Cd1A O11 58.3(4) . . ?
O12 Cd1A C55 28.7(4) . . ?
Cd1B Cd1A O8 109.5(3) . . ?
Cd1B Cd1A O7 99.2(3) . . ?
Cd1B Cd1A O11 143.5(4) . . ?
Cd1B Cd1A O12 111.9(5) . . ?
Cd1B Cd1A C55 132.2(6) . . ?
C1 O1 Dy1 146.9(4) . . ?
C27 O5 Dy1 147.1(4) . . ?
C34 O6 Dy1 122.0(5) . . ?
C53 O10 Dy1 125.1(5) . . ?
C8 O2 Dy1 119.6(5) . . ?
C10 O3 Cd1B 109.6(6) . 2_656 ?
C54 O9 Dy1 128.0(7) . . ?
C39 O8 Cd1A 114.1(6) . . ?
C39 O8 C41 116.8(9) . . ?
C41 O8 Cd1A 127.6(7) . . ?
Cd1A O7 Cd1B 21.28(17) . . ?
C40 O7 Cd1A 125.3(6) . . ?
C40 O7 Cd1B 127.5(6) . . ?
C11 O4 C15 117.2(10) . . ?
C11 O4 Cd1B 107.5(6) . 2_656 ?
C15 O4 Cd1B 132.3(8) . 2_656 ?
C55 O11 Cd1A 80.9(12) . . ?
Cd1A O12 Cd1B 18.31(16) . . ?
C55 O12 Cd1A 91.9(14) . . ?
C55 O12 Cd1B 105.9(14) . . ?
C8 N2 N1 115.4(6) . . ?
N2 N1 Dy1 115.7(5) . . ?
C7 N1 Dy1 130.7(4) . . ?
C7 N1 N2 112.9(6) . . ?
C34 N4 N3 119.8(6) . . ?
N4 N3 Dy1 113.8(4) . . ?
C33 N3 Dy1 131.5(5) . . ?
C33 N3 N4 114.5(6) . . ?
O1 C1 C6 121.0(7) . . ?
O1 C1 C2 121.2(6) . . ?
C6 C1 C2 117.8(7) . . ?
C27 C28 C42 120.9(6) . . ?
C29 C28 C27 118.3(7) . . ?
C29 C28 C42 120.8(7) . . ?
O5 C27 C28 121.6(6) . . ?
O5 C27 C32 120.2(7) . . ?
C32 C27 C28 118.1(6) . . ?
C27 C32 C31 121.4(7) . . ?
C27 C32 C33 123.8(6) . . ?
C31 C32 C33 114.7(6) . . ?
C29 C30 C46 120.5(8) . . ?
C31 C30 C29 116.9(7) . . ?
C31 C30 C46 122.4(8) . . ?
C1 C6 C7 121.9(7) . . ?
C5 C6 C1 121.6(7) . . ?
C5 C6 C7 116.6(6) . . ?
C1 C2 C16 121.9(7) . . ?
C3 C2 C1 118.0(7) . . ?
C3 C2 C16 120.1(7) . . ?
C4 C5 C6 121.1(7) . . ?
C2 C16 C18 109.4(6) . . ?
C2 C16 C19 109.3(7) . . ?
C2 C16 C17 113.8(7) . . ?
C18 C16 C17 106.6(7) . . ?
C19 C16 C18 108.4(7) . . ?
C19 C16 C17 109.2(7) . . ?
C28 C29 C30 123.8(8) . . ?
N1 C7 C6 127.2(6) . . ?
C30 C31 C32 121.5(7) . . ?
N3 C33 C32 126.1(6) . . ?
C13 C14 C9 119.2(10) . . ?
C5 C4 C3 116.2(8) . . ?
C5 C4 C20 122.3(7) . . ?
C3 C4 C20 121.5(8) . . ?
C2 C3 C4 125.3(8) . . ?
O3 C10 C9 124.6(8) . . ?
O3 C10 C11 121.1(9) . . ?
O3 C10 Cd1B 43.5(4) . 2_656 ?
C9 C10 C11 114.0(10) . . ?
C9 C10 Cd1B 162.6(7) . 2_656 ?
C11 C10 Cd1B 80.6(6) . 2_656 ?
O6 C34 N4 119.4(7) . . ?
O6 C34 C35 122.3(8) . . ?
N4 C34 C35 118.3(7) . . ?
C30 C46 C47 111.2(8) . . ?
C48 C46 C30 110.2(7) . . ?
C48 C46 C47 101.2(9) . . ?
C49 C46 C30 110.4(9) . . ?
C49 C46 C48 113.7(9) . . ?
C49 C46 C47 109.7(9) . . ?
O2 C8 N2 123.8(7) . . ?
O2 C8 C9 119.6(9) . . ?
N2 C8 C9 116.5(8) . . ?
C36 C35 C34 120.0(7) . . ?
C36 C35 C40 120.1(8) . . ?
C40 C35 C34 119.9(8) . . ?
C14 C9 C8 116.8(8) . . ?
C10 C9 C14 122.9(7) . . ?
C10 C9 C8 120.0(9) . . ?
C35 C36 C37 123.1(9) . . ?
C14 C13 C12 119.5(11) . . ?
C14 C13 C24 118.1(13) . . ?
C12 C13 C24 122.4(11) . . ?
C36 C37 C50 122.4(10) . . ?
C38 C37 C36 117.2(10) . . ?
C38 C37 C50 120.4(9) . . ?
O8 C39 C40 109.7(9) . . ?
C38 C39 O8 125.2(9) . . ?
C38 C39 C40 125.1(9) . . ?
O7 C40 C35 125.0(9) . . ?
O7 C40 C39 120.8(9) . . ?
C35 C40 C39 114.2(9) . . ?
O4 C11 C10 112.3(11) . . ?
C12 C11 O4 123.7(10) . . ?
C12 C11 C10 123.8(10) . . ?
C39 C38 C37 120.2(10) . . ?
C4 C20 C22 107.6(8) . . ?
C21 C20 C4 114.3(7) . . ?
C21 C20 C22 108.4(10) . . ?
C23 C20 C4 113.5(10) . . ?
C23 C20 C21 105.8(10) . . ?
C23 C20 C22 107.0(10) . . ?
C11 C12 C13 120.4(10) . . ?
C25 C24 C13 118.0(16) . . ?
C51 C50 C37 113.6(11) . . ?
C52 C51 C50 127.4(14) . . ?
N9 C112 C113 172.8(16) . . ?
C102 C105 C2BA 54.3(9) . . ?
C9AA C105 C102 59.6(10) . . ?
C9AA C105 C2BA 110.2(15) . . ?
C7AA C104 C102 63.8(9) . . ?
C9AA C104 C102 60.1(10) . . ?
C9AA C104 C7AA 117.6(15) . . ?
C102 C2BA C105 58.4(10) . . ?
C103 C2BA C102 64.7(13) . . ?
C103 C2BA C105 119.1(17) . . ?
C102 C103 C7AA 65.3(11) . . ?
C2BA C103 C102 69.0(14) . . ?
C2BA C103 C7AA 128(2) . . ?
O11 C55 Cd1A 69.5(11) . . ?
O11 C55 C56 108.6(18) . . ?
O12 C55 Cd1A 59.4(12) . . ?
O12 C55 O11 129(2) . . ?
O12 C55 C56 121(2) . . ?
C56 C55 Cd1A 168.0(18) . . ?
C24 C25 C26 103.1(17) . . ?
Cd1A Cd1B O7 59.5(3) . . ?
Cd1A Cd1B O12 49.8(4) . . ?
O3 Cd1B O7 147.7(5) 2_646 . ?
O3 Cd1B O4 82.4(4) 2_646 2_646 ?
O3 Cd1B O12 97.1(4) 2_646 . ?
O3 Cd1B C10 27.0(3) 2_646 2_646 ?
O7 Cd1B O12 84.4(4) . . ?
O7 Cd1B C10 147.0(3) . 2_646 ?
O4 Cd1B O7 94.7(3) 2_646 . ?
O4 Cd1B O12 177.5(6) 2_646 . ?
O4 Cd1B C10 58.0(3) 2_646 2_646 ?
O12 Cd1B C10 122.0(4) . 2_646 ?
C28 C42 C44 109.3(6) . . ?
C28 C42 C45 109.2(6) . . ?
C28 C42 C43 113.8(6) . . ?
C45 C42 C44 110.2(6) . . ?
C43 C42 C44 106.9(6) . . ?
C43 C42 C45 107.3(7) . . ?

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
Dy2 O17 C83 C88 -1.6(11) . . . . ?
Dy2 O17 C83 C84 179.2(5) . . . . ?
Dy2 O13 C57 C62 10.4(14) . . . . ?
Dy2 O13 C57 C58 -168.6(6) . . . . ?
Dy2 O14 C64 N6 -8.3(9) . . . . ?
Dy2 O14 C64 C65 167.8(5) . . . . ?
Dy2 O18 C90 N8 -0.4(9) . . . . ?
Dy2 O18 C90 C91 179.5(5) . . . . ?
Dy2 N5 N6 C64 -2.4(7) . . . . ?
Dy2 N5 C63 C62 -3.9(11) . . . . ?
Dy2 N7 C89 C88 -4.1(10) . . . . ?
Cd2 O15 C66 C65 -173.9(5) . . . . ?
Cd2 O15 C66 C67 4.5(10) . . . . ?
Cd2 O20 C93 C92 14.0(7) 2_556 . . . ?
Cd2 O20 C93 C94 -166.3(6) 2_556 . . . ?
Cd2 O19 C92 C93 -19.3(9) 2_556 . . . ?
Cd2 O19 C92 C91 163.0(5) 2_556 . . . ?
Cd2 O16 C67 C66 -5.5(7) . . . . ?
Cd2 O16 C67 C68 177.4(6) . . . . ?
Cd2 O23 C110 O24 4.0(11) . . . . ?
Cd2 O23 C110 C111 -175.7(10) . . . . ?
Cd2 O24 C110 O23 -4.5(12) . . . . ?
Cd2 O24 C110 C111 175.2(9) . . . . ?
O17 C83 C88 C89 7.1(10) . . . . ?
O17 C83 C88 C87 -176.2(6) . . . . ?
O17 C83 C84 C98 -4.4(10) . . . . ?
O17 C83 C84 C85 175.1(6) . . . . ?
O13 C57 C62 C63 1.5(12) . . . . ?
O13 C57 C62 C61 -178.0(8) . . . . ?
O13 C57 C58 C72 0.8(13) . . . . ?
O13 C57 C58 C59 177.3(9) . . . . ?
O15 C66 C65 C64 -6.8(11) . . . . ?
O15 C66 C65 C70 -178.8(7) . . . . ?
O15 C66 C67 O16 1.6(10) . . . . ?
O15 C66 C67 C68 178.8(7) . . . . ?
O20 C93 C92 O19 1.3(10) . . . . ?
O20 C93 C92 C91 179.2(6) . . . . ?
O20 C93 C94 C95 179.5(7) . . . . ?
O18 C90 C91 C92 173.4(7) . . . . ?
O18 C90 C91 C96 -9.1(10) . . . . ?
O16 C67 C68 C69 177.2(7) . . . . ?
N5 N6 C64 O14 6.9(10) . . . . ?
N5 N6 C64 C65 -169.3(5) . . . . ?
N5 C63 C62 C57 -2.8(13) . . . . ?
N5 C63 C62 C61 176.7(8) . . . . ?
N6 N5 C63 C62 -177.9(7) . . . . ?
N8 N7 C89 C88 178.1(6) . . . . ?
N8 C90 C91 C92 -6.7(10) . . . . ?
N8 C90 C91 C96 170.8(7) . . . . ?
N7 N8 C90 O18 0.3(10) . . . . ?
N7 N8 C90 C91 -179.6(5) . . . . ?
N7 C89 C88 C83 -4.0(11) . . . . ?
N7 C89 C88 C87 179.1(7) . . . . ?
C66 C65 C64 O14 -179.6(6) . . . . ?
C66 C65 C64 N6 -3.3(10) . . . . ?
C66 C65 C70 C69 -0.5(11) . . . . ?
C66 C67 C68 C69 0.4(12) . . . . ?
C65 C66 C67 O16 -179.8(6) . . . . ?
C65 C66 C67 C68 -2.6(10) . . . . ?
C65 C70 C69 C68 -1.9(12) . . . . ?
C65 C70 C69 C80 176.6(7) . . . . ?
C89 C88 C87 C86 177.5(6) . . . . ?
C83 C88 C87 C86 0.5(10) . . . . ?
C88 C83 C84 C98 176.4(6) . . . . ?
C88 C83 C84 C85 -4.1(10) . . . . ?
C90 N8 N7 Dy2 0.0(7) . . . . ?
C90 N8 N7 C89 178.2(6) . . . . ?
C90 C91 C92 O19 -3.9(11) . . . . ?
C90 C91 C92 C93 178.4(6) . . . . ?
C90 C91 C96 C95 -177.5(8) . . . . ?
C93 C94 C95 C96 1.7(12) . . . . ?
C93 C94 C95 C106 -173.6(8) . . . . ?
C91 C96 C95 C94 -1.4(13) . . . . ?
C91 C96 C95 C106 173.9(8) . . . . ?
C85 C86 C87 C88 -2.8(10) . . . . ?
C85 C86 C102 C7AA 179.9(9) . . . . ?
C85 C86 C102 C9AA -61.5(12) . . . . ?
C85 C86 C102 C105 -5.7(12) . . . . ?
C85 C86 C102 C104 -119.4(10) . . . . ?
C85 C86 C102 C2BA 66.7(12) . . . . ?
C85 C86 C102 C103 116.1(12) . . . . ?
C64 C65 C70 C69 -172.6(7) . . . . ?
C57 C62 C61 C60 2.2(15) . . . . ?
C57 C58 C72 C74 61.2(11) . . . . ?
C57 C58 C72 C73 -59.3(10) . . . . ?
C57 C58 C72 C75 -179.6(8) . . . . ?
C57 C58 C59 C60 -0.9(17) . . . . ?
C86 C85 C84 C83 1.8(11) . . . . ?
C86 C85 C84 C98 -178.7(7) . . . . ?
C86 C102 C7AA C104 96.5(11) . . . . ?
C86 C102 C7AA C103 -100.0(12) . . . . ?
C86 C102 C9AA C105 100.9(12) . . . . ?
C86 C102 C9AA C104 -97.3(11) . . . . ?
C86 C102 C105 C9AA -99.9(12) . . . . ?
C86 C102 C105 C2BA 104.0(9) . . . . ?
C86 C102 C104 C7AA -106.0(10) . . . . ?
C86 C102 C104 C9AA 102.7(12) . . . . ?
C86 C102 C2BA C105 -104.5(9) . . . . ?
C86 C102 C2BA C103 98.1(14) . . . . ?
C86 C102 C103 C7AA 105.1(10) . . . . ?
C86 C102 C103 C2BA -99.6(13) . . . . ?
C87 C86 C102 C7AA 0.3(12) . . . . ?
C87 C86 C102 C9AA 118.9(11) . . . . ?
C87 C86 C102 C105 174.8(9) . . . . ?
C87 C86 C102 C104 61.0(11) . . . . ?
C87 C86 C102 C2BA -112.8(11) . . . . ?
C87 C86 C102 C103 -63.5(13) . . . . ?
C70 C65 C64 O14 -7.4(10) . . . . ?
C70 C65 C64 N6 168.9(7) . . . . ?
C70 C69 C68 C67 2.0(12) . . . . ?
C70 C69 C80 C81 -49.9(12) . . . . ?
C84 C83 C88 C89 -173.7(6) . . . . ?
C84 C83 C88 C87 3.0(10) . . . . ?
C84 C85 C86 C87 1.7(11) . . . . ?
C84 C85 C86 C102 -177.9(7) . . . . ?
C69 C80 C81 C82 114.4(11) . . . . ?
C63 N5 N6 C64 172.8(6) . . . . ?
C63 C62 C61 C60 -177.3(9) . . . . ?
C67 C66 C65 C64 174.6(6) . . . . ?
C67 C66 C65 C70 2.7(10) . . . . ?
C92 C93 C94 C95 -0.8(12) . . . . ?
C92 C91 C96 C95 0.0(12) . . . . ?
C62 C57 C58 C72 -178.2(8) . . . . ?
C62 C57 C58 C59 -1.7(13) . . . . ?
C62 C61 C60 C59 -4.7(16) . . . . ?
C62 C61 C60 C76 174.5(11) . . . . ?
C71 O16 C67 C66 -173.4(6) . . . . ?
C71 O16 C67 C68 9.6(11) . . . . ?
C94 C93 C92 O19 -178.4(7) . . . . ?
C94 C93 C92 C91 -0.5(11) . . . . ?
C94 C95 C106 C107 -24.2(14) . . . . ?
C96 C91 C92 O19 178.7(7) . . . . ?
C96 C91 C92 C93 0.9(10) . . . . ?
C96 C95 C106 C107 160.7(10) . . . . ?
C100 C98 C84 C83 64.9(9) . . . . ?
C100 C98 C84 C85 -114.6(8) . . . . ?
C58 C57 C62 C63 -179.5(8) . . . . ?
C58 C57 C62 C61 1.1(12) . . . . ?
C58 C59 C60 C61 4.1(17) . . . . ?
C58 C59 C60 C76 -175.1(12) . . . . ?
C95 C106 C107 C108 124.8(14) . . . . ?
C99 C98 C84 C83 -175.8(7) . . . . ?
C99 C98 C84 C85 4.7(10) . . . . ?
C68 C69 C80 C81 128.6(9) . . . . ?
C97 O20 C93 C92 167.8(7) . . . . ?
C97 O20 C93 C94 -12.5(11) . . . . ?
C61 C60 C76 C77 -66.0(16) . . . . ?
C61 C60 C76 C78 48.6(17) . . . . ?
C61 C60 C76 C79 178.5(12) . . . . ?
C101 C98 C84 C83 -56.3(8) . . . . ?
C101 C98 C84 C85 124.2(7) . . . . ?
C102 C86 C87 C88 176.8(7) . . . . ?
C102 C7AA C104 C9AA 28.0(13) . . . . ?
C102 C7AA C103 C2BA -30(2) . . . . ?
C102 C9AA C105 C2BA 20.5(11) . . . . ?
C102 C9AA C104 C7AA -29.1(14) . . . . ?
C102 C105 C2BA C103 23.5(16) . . . . ?
C102 C2BA C103 C7AA 28.9(19) . . . . ?
C80 C69 C68 C67 -176.5(8) . . . . ?
C72 C58 C59 C60 175.6(10) . . . . ?
C59 C58 C72 C74 -115.3(10) . . . . ?
C59 C58 C72 C73 124.3(10) . . . . ?
C59 C58 C72 C75 3.9(14) . . . . ?
C59 C60 C76 C77 113.2(13) . . . . ?
C59 C60 C76 C78 -132.2(14) . . . . ?
C59 C60 C76 C79 -2(2) . . . . ?
C7AA C102 C9AA C105 -137.0(12) . . . . ?
C7AA C102 C9AA C104 24.8(13) . . . . ?
C7AA C102 C105 C9AA 72.6(19) . . . . ?
C7AA C102 C105 C2BA -83.5(16) . . . . ?
C7AA C102 C104 C9AA -151.3(15) . . . . ?
C7AA C102 C2BA C105 135.9(10) . . . . ?
C7AA C102 C2BA C103 -21.5(15) . . . . ?
C7AA C102 C103 C2BA 155.4(17) . . . . ?
C9AA C102 C7AA C104 -24.1(13) . . . . ?
C9AA C102 C7AA C103 139.4(14) . . . . ?
C9AA C102 C105 C2BA -156.1(14) . . . . ?
C9AA C102 C104 C7AA 151.3(15) . . . . ?
C9AA C102 C2BA C105 20.8(12) . . . . ?
C9AA C102 C2BA C103 -136.6(16) . . . . ?
C9AA C102 C103 C7AA -78(2) . . . . ?
C9AA C102 C103 C2BA 77(2) . . . . ?
C9AA C105 C2BA C102 -21.9(12) . . . . ?
C9AA C105 C2BA C103 2(2) . . . . ?
Dy1 O1 C1 C6 -14.9(12) . . . . ?
Dy1 O1 C1 C2 164.2(5) . . . . ?
Dy1 O5 C27 C28 -173.7(5) . . . . ?
Dy1 O5 C27 C32 7.7(12) . . . . ?
Dy1 O6 C34 N4 2.2(10) . . . . ?
Dy1 O6 C34 C35 -178.0(6) . . . . ?
Dy1 O2 C8 N2 10.7(10) . . . . ?
Dy1 O2 C8 C9 -165.6(5) . . . . ?
Dy1 N1 C7 C6 8.8(10) . . . . ?
Dy1 N3 C33 C32 5.2(12) . . . . ?
Cd1A O8 C39 C40 -4.3(11) . . . . ?
Cd1A O8 C39 C38 173.8(10) . . . . ?
Cd1A O7 C40 C35 -176.5(8) . . . . ?
Cd1A O7 C40 C39 2.8(15) . . . . ?
Cd1A O11 C55 O12 0(3) . . . . ?
Cd1A O11 C55 C56 167.4(19) . . . . ?
Cd1A O12 C55 O11 0(3) . . . . ?
Cd1A O12 C55 C56 -166(2) . . . . ?
O1 C1 C6 C5 178.2(6) . . . . ?
O1 C1 C6 C7 -1.4(10) . . . . ?
O1 C1 C2 C16 0.6(10) . . . . ?
O1 C1 C2 C3 -177.6(6) . . . . ?
O5 C27 C32 C31 178.1(7) . . . . ?
O5 C27 C32 C33 -6.0(11) . . . . ?
O6 C34 C35 C36 8.9(14) . . . . ?
O6 C34 C35 C40 -171.1(9) . . . . ?
O2 C8 C9 C14 7.7(11) . . . . ?
O2 C8 C9 C10 -178.8(8) . . . . ?
O3 C10 C9 C14 175.1(9) . . . . ?
O3 C10 C9 C8 2.1(15) . . . . ?
O3 C10 C11 O4 6.5(15) . . . . ?
O3 C10 C11 C12 -177.8(11) . . . . ?
O8 Cd1A Cd1B O3 -84.4(3) . . . 2_646 ?
O8 Cd1A Cd1B O7 71.8(3) . . . . ?
O8 Cd1A Cd1B O4 1.4(4) . . . 2_646 ?
O8 Cd1A Cd1B O12 -177.7(5) . . . . ?
O8 Cd1A Cd1B C10 -69.8(4) . . . 2_646 ?
O8 C39 C40 O7 1.6(15) . . . . ?
O8 C39 C40 C35 -179.0(9) . . . . ?
O8 C39 C38 C37 178.6(10) . . . . ?
O7 Cd1A Cd1B O3 -156.2(3) . . . 2_646 ?
O7 Cd1A Cd1B O4 -70.3(4) . . . 2_646 ?
O7 Cd1A Cd1B O12 110.5(4) . . . . ?
O7 Cd1A Cd1B C10 -141.6(3) . . . 2_646 ?
O4 C11 C12 C13 -179.1(10) . . . . ?
O11 Cd1A Cd1B O3 27.4(7) . . . 2_646 ?
O11 Cd1A Cd1B O7 -176.4(6) . . . . ?
O11 Cd1A Cd1B O4 113.3(6) . . . 2_646 ?
O11 Cd1A Cd1B O12 -65.9(6) . . . . ?
O11 Cd1A Cd1B C10 42.0(7) . . . 2_646 ?
O12 Cd1A Cd1B O3 93.3(5) . . . 2_646 ?
O12 Cd1A Cd1B O7 -110.5(4) . . . . ?
O12 Cd1A Cd1B O4 179.2(5) . . . 2_646 ?
O12 Cd1A Cd1B C10 108.0(5) . . . 2_646 ?
N2 N1 C7 C6 178.4(6) . . . . ?
N2 C8 C9 C14 -168.9(7) . . . . ?
N2 C8 C9 C10 4.6(11) . . . . ?
N1 N2 C8 O2 -7.8(11) . . . . ?
N1 N2 C8 C9 168.5(6) . . . . ?
N4 N3 C33 C32 -179.0(7) . . . . ?
N4 C34 C35 C36 -171.4(8) . . . . ?
N4 C34 C35 C40 8.7(13) . . . . ?
N3 N4 C34 O6 1.2(12) . . . . ?
N3 N4 C34 C35 -178.6(7) . . . . ?
C1 C6 C5 C4 -1.0(11) . . . . ?
C1 C6 C7 N1 1.6(11) . . . . ?
C1 C2 C16 C18 -60.9(10) . . . . ?
C1 C2 C16 C19 57.6(9) . . . . ?
C1 C2 C16 C17 180.0(7) . . . . ?
C1 C2 C3 C4 -0.3(12) . . . . ?
C28 C27 C32 C31 -0.5(11) . . . . ?
C28 C27 C32 C33 175.4(7) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C27 C28 C42 C44 58.3(8) . . . . ?
C27 C28 C42 C45 -62.4(9) . . . . ?
C27 C28 C42 C43 177.8(7) . . . . ?
C27 C32 C31 C30 -1.0(12) . . . . ?
C27 C32 C33 N3 0.3(12) . . . . ?
C6 C1 C2 C16 179.7(6) . . . . ?
C6 C1 C2 C3 1.6(10) . . . . ?
C6 C5 C4 C3 2.2(11) . . . . ?
C6 C5 C4 C20 -177.9(7) . . . . ?
C2 C1 C6 C5 -1.0(10) . . . . ?
C2 C1 C6 C7 179.4(6) . . . . ?
C5 C6 C7 N1 -178.0(7) . . . . ?
C5 C4 C3 C2 -1.7(12) . . . . ?
C5 C4 C20 C21 -133.4(10) . . . . ?
C5 C4 C20 C23 -11.9(13) . . . . ?
C5 C4 C20 C22 106.2(11) . . . . ?
C16 C2 C3 C4 -178.4(7) . . . . ?
C29 C28 C27 O5 -177.7(6) . . . . ?
C29 C28 C27 C32 0.9(10) . . . . ?
C29 C28 C42 C44 -119.3(7) . . . . ?
C29 C28 C42 C45 120.0(8) . . . . ?
C29 C28 C42 C43 0.1(10) . . . . ?
C29 C30 C31 C32 2.0(12) . . . . ?
C29 C30 C46 C48 66.0(11) . . . . ?
C29 C30 C46 C47 177.4(8) . . . . ?
C29 C30 C46 C49 -60.5(11) . . . . ?
C7 C6 C5 C4 178.6(6) . . . . ?
C31 C32 C33 N3 176.5(7) . . . . ?
C31 C30 C29 C28 -1.7(12) . . . . ?
C31 C30 C46 C48 -109.2(9) . . . . ?
C31 C30 C46 C47 2.2(12) . . . . ?
C31 C30 C46 C49 124.3(10) . . . . ?
C33 C32 C31 C30 -177.2(7) . . . . ?
C14 C13 C12 C11 -4.4(17) . . . . ?
C14 C13 C24 C25 68(2) . . . . ?
C3 C2 C16 C18 117.1(8) . . . . ?
C3 C2 C16 C19 -124.3(8) . . . . ?
C3 C2 C16 C17 -2.0(11) . . . . ?
C3 C4 C20 C21 46.5(12) . . . . ?
C3 C4 C20 C23 167.9(9) . . . . ?
C3 C4 C20 C22 -73.9(11) . . . . ?
C10 C11 C12 C13 5.7(19) . . . . ?
C34 N4 N3 Dy1 -3.6(9) . . . . ?
C34 N4 N3 C33 179.9(7) . . . . ?
C34 C35 C36 C37 179.9(9) . . . . ?
C34 C35 C40 O7 -1.5(16) . . . . ?
C34 C35 C40 C39 179.1(9) . . . . ?
C46 C30 C29 C28 -177.2(8) . . . . ?
C46 C30 C31 C32 177.4(7) . . . . ?
C8 N2 N1 Dy1 1.3(8) . . . . ?
C8 N2 N1 C7 -170.0(6) . . . . ?
C35 C36 C37 C38 -0.4(16) . . . . ?
C35 C36 C37 C50 178.5(10) . . . . ?
C9 C14 C13 C12 2.1(14) . . . . ?
C9 C14 C13 C24 -175.6(11) . . . . ?
C9 C10 C11 O4 180.0(9) . . . . ?
C9 C10 C11 C12 -4.3(16) . . . . ?
C36 C35 C40 O7 178.5(10) . . . . ?
C36 C35 C40 C39 -0.8(14) . . . . ?
C36 C37 C38 C39 2.2(16) . . . . ?
C36 C37 C50 C51 114.0(13) . . . . ?
C13 C14 C9 C10 -1.0(13) . . . . ?
C13 C14 C9 C8 172.3(7) . . . . ?
C13 C24 C25 C26 -104.3(18) . . . . ?
C37 C50 C51 C52 110.0(17) . . . . ?
C40 C35 C36 C37 -0.2(15) . . . . ?
C40 C39 C38 C37 -3.6(18) . . . . ?
C11 C10 C9 C14 1.9(14) . . . . ?
C11 C10 C9 C8 -171.2(8) . . . . ?
C38 C37 C50 C51 -67.1(15) . . . . ?
C38 C39 C40 O7 -176.6(11) . . . . ?
C38 C39 C40 C35 2.8(17) . . . . ?
C20 C4 C3 C2 178.5(7) . . . . ?
C12 C13 C24 C25 -109.2(18) . . . . ?
C24 C13 C12 C11 173.2(13) . . . . ?
C50 C37 C38 C39 -176.7(11) . . . . ?
C15 O4 C11 C10 176.6(10) . . . . ?
C15 O4 C11 C12 0.9(17) . . . . ?
C41 O8 C39 C40 -171.5(11) . . . . ?
C41 O8 C39 C38 6.6(17) . . . . ?
C105 C102 C7AA C104 -75.9(17) . . . . ?
C105 C102 C7AA C103 87.6(18) . . . . ?
C105 C102 C9AA C104 161.8(16) . . . . ?
C105 C102 C104 C7AA 136.6(12) . . . . ?
C105 C102 C104 C9AA -14.8(13) . . . . ?
C105 C102 C2BA C103 -157.4(16) . . . . ?
C105 C102 C103 C7AA -133.1(11) . . . . ?
C105 C102 C103 C2BA 22.2(15) . . . . ?
C105 C9AA C104 C102 22.3(19) . . . . ?
C105 C9AA C104 C7AA -7(3) . . . . ?
C105 C2BA C103 C102 -22.0(15) . . . . ?
C105 C2BA C103 C7AA 7(3) . . . . ?
C104 C102 C7AA C103 163.5(15) . . . . ?
C104 C102 C9AA C105 -161.8(16) . . . . ?
C104 C102 C105 C9AA 15.3(14) . . . . ?
C104 C102 C105 C2BA -140.8(11) . . . . ?
C104 C102 C2BA C105 85.1(19) . . . . ?
C104 C102 C2BA C103 -72(2) . . . . ?
C104 C102 C103 C7AA -15.2(14) . . . . ?
C104 C102 C103 C2BA 140.2(14) . . . . ?
C104 C7AA C103 C102 15.4(14) . . . . ?
C104 C7AA C103 C2BA -14(3) . . . . ?
C104 C9AA C105 C102 -21.7(18) . . . . ?
C104 C9AA C105 C2BA -1(3) . . . . ?
C2BA C102 C7AA C104 -145.5(12) . . . . ?
C2BA C102 C7AA C103 18.0(13) . . . . ?
C2BA C102 C9AA C105 -24.5(14) . . . . ?
C2BA C102 C9AA C104 137.4(12) . . . . ?
C2BA C102 C105 C9AA 156.1(14) . . . . ?
C2BA C102 C104 C7AA 65(2) . . . . ?
C2BA C102 C104 C9AA -87(2) . . . . ?
C2BA C102 C103 C7AA -155.4(17) . . . . ?
C103 C102 C7AA C104 -163.5(15) . . . . ?
C103 C102 C9AA C105 -76(2) . . . . ?
C103 C102 C9AA C104 86(2) . . . . ?
C103 C102 C105 C9AA 138.8(15) . . . . ?
C103 C102 C105 C2BA -17.3(12) . . . . ?
C103 C102 C104 C7AA 15.5(14) . . . . ?
C103 C102 C104 C9AA -135.8(15) . . . . ?
C103 C102 C2BA C105 157.4(16) . . . . ?
C103 C7AA C104 C102 -14.7(13) . . . . ?
C103 C7AA C104 C9AA 13(2) . . . . ?
C55 Cd1A Cd1B O3 68.9(7) . . . 2_646 ?
C55 Cd1A Cd1B O7 -134.8(7) . . . . ?
C55 Cd1A Cd1B O4 154.8(7) . . . 2_646 ?
C55 Cd1A Cd1B O12 -24.4(7) . . . . ?
C55 Cd1A Cd1B C10 83.6(7) . . . 2_646 ?
Cd1B O3 C10 C9 163.2(8) 2_656 . . . ?
Cd1B O3 C10 C11 -24.0(13) 2_656 . . . ?
Cd1B O7 C40 C35 -150.1(9) . . . . ?
Cd1B O7 C40 C39 29.2(15) . . . . ?
Cd1B O4 C11 C10 13.6(11) 2_656 . . . ?
Cd1B O4 C11 C12 -162.2(10) 2_656 . . . ?
Cd1B O12 C55 Cd1A -12.0(4) . . . . ?
Cd1B O12 C55 O11 -12(3) . . . . ?
Cd1B O12 C55 C56 -178.0(19) . . . . ?
Cd1B C10 C9 C14 -143(2) 2_656 . . . ?
Cd1B C10 C9 C8 44(3) 2_656 . . . ?
Cd1B C10 C11 O4 -10.0(8) 2_656 . . . ?
Cd1B C10 C11 C12 165.7(12) 2_656 . . . ?
C42 C28 C27 O5 4.6(11) . . . . ?
C42 C28 C27 C32 -176.8(7) . . . . ?
C42 C28 C29 C30 177.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.036 -0.278 -0.357 3847.4 738.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_full_min 0.779
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
