# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_1-lambda
_database_code_depnum_ccdc_archive 'CCDC 1559741'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H90 Cl3 Dy N6 O6 Zn3, 0.5(O), C O'
_chemical_formula_sum            'C67 H95 Cl3 Dy N6 O7.50 Zn3'
_chemical_formula_weight         1569.44
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOClZnDy
_chemical_oxdiff_usercomment     '0.1x0.1x0.3, colorless prism'
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.4023(4)
_cell_length_b                   16.1328(5)
_cell_length_c                   19.4673(6)
_cell_angle_alpha                74.601(3)
_cell_angle_beta                 82.797(2)
_cell_angle_gamma                81.024(2)
_cell_volume                     3694.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16704
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.1370
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38086
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  33.00   1.00   19.19    --    9.97 -38.00   0.00   37
  2  ω    -14.00  41.00   1.00   19.19    --    9.97 -99.00  60.00   55
  3  ω     -8.00  28.00   1.00   19.19    --  -11.85 -99.00 120.00   36
  4  ω    -59.00 -17.00   1.00   19.19    --    9.97 -38.00 -30.00   42
  5  ω     25.00  80.00   1.00   19.19    --    9.97  38.00-120.00   55
  6  ω    -13.00  51.00   1.00   19.19    --    9.97  38.00-180.00   64
  7  ω     -6.00  27.00   1.00   19.19    --  -11.85 -99.00-150.00   33
  8  ω     43.00  99.00   1.00   19.19    --    9.97 178.00  30.00   56
;
_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      0.0268122000
_diffrn_orient_matrix_UB_12      0.0187402000
_diffrn_orient_matrix_UB_13      -0.0336724000
_diffrn_orient_matrix_UB_21      0.0434542000
_diffrn_orient_matrix_UB_22      -0.0346341000
_diffrn_orient_matrix_UB_23      0.0057475000
_diffrn_orient_matrix_UB_31      -0.0277765000
_diffrn_orient_matrix_UB_32      -0.0237455000
_diffrn_orient_matrix_UB_33      -0.0165123000
_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         0.369
_reflns_Friedel_fraction_full    0.462
_reflns_Friedel_fraction_max     0.312
_reflns_number_gt                21416
_reflns_number_total             23902
_reflns_odcompleteness_completeness 99.76
_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.
 
 _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 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.462
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 5564 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         23902
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+0.4706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12 = C77-C78
 1.465 with sigma of 0.005
3. Rigid bond restraints
 C77, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C79) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(N9) \\sim Ueq,
Uanis(N10) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C106) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C44) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(O132) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C99) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C101) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: O1W(0.5) O2W(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C11(H11a,H11b), C12(H12a,H12b), C14(H14a,H14b), C31(H31a,H31b),
 C33(H33a,H33b), C34(H34a,H34b), C36(H36a,H36b), C53(H53a,H53b), C55(H55a,H55b),
  C56(H56a,H56b), C58(H58a,H58b), C75(H75a,H75b), C77(H77a,H77b), C78(H78a,
 H78b), C80(H80a,H80b), C97(H97a,H97b), C99(H99a,H99b), C100(H10d,H10e),
 C102(H10i,H10j), C119(H11i,H11j), C121(H12f,H12g), C122(H12h,H12i), C124(H12m,
 H12n)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C16(H16), C21(H21), C23(H23), C28(H28), C37(H37), C41(H41),
 C46(H46), C51(H51), C60(H60), C65(H65), C68(H68), C73(H73), C82(H82), C87(H87),
  C90(H90), C95(H95), C104(H104), C109(H109), C112(H112), C117(H117),
 C126(H126), C131(H131)
6.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C10(H10a,H10b,H10c), C13(H13a,H13b,H13c),
 C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C25(H25a,H25b,H25c), C27(H27a,H27b,
 H27c), C32(H32a,H32b,H32c), C35(H35a,H35b,H35c), C39(H39a,H39b,H39c), C44(H44a,
 H44b,H44c), C48(H48a,H48b,H48c), C50(H50a,H50b,H50c), C54(H54a,H54b,H54c),
 C57(H57a,H57b,H57c), C62(H62a,H62b,H62c), C64(H64a,H64b,H64c), C70(H70a,H70b,
 H70c), C72(H72a,H72b,H72c), C76(H76a,H76b,H76c), C79(H79a,H79b,H79c), C84(H84a,
 H84b,H84c), C86(H86a,H86b,H86c), C92(H92a,H92b,H92c), C94(H94a,H94b,H94c),
 C98(H98a,H98b,H98c), C101(H10f,H10g,H10h), C106(H10k,H10l,H10m), C108(H10n,
 H10o,H10p), C114(H11c,H11d,H11e), C116(H11f,H11g,H11h), C120(H12c,H12d,H12e),
 C123(H12j,H12k,H12l), C128(H12o,H12p,H12q), C130(H13d,H13e,H13f)
;
_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 -0.36422(2) -0.24397(2) -0.24302(2) 0.01882(10) Uani 1 1 d . . . . .
Zn1 Zn -0.26065(9) -0.09384(7) -0.38926(6) 0.0264(2) Uani 1 1 d . . . . .
Zn2 Zn -0.63436(10) -0.26369(9) -0.26411(7) 0.0315(3) Uani 1 1 d . . . . .
Zn3 Zn -0.25083(10) -0.35341(9) -0.08479(6) 0.0354(3) Uani 1 1 d . . . . .
Cl1 Cl -0.0792(2) -0.1177(2) -0.41271(15) 0.0468(7) Uani 1 1 d . . . . .
Cl2 Cl -0.7310(2) -0.3304(2) -0.16473(16) 0.0496(8) Uani 1 1 d . . . . .
Cl3 Cl -0.3151(3) -0.4761(2) -0.0288(2) 0.0695(10) Uani 1 1 d . . . . .
O1 O -0.3146(5) -0.2142(4) -0.3624(3) 0.0256(14) Uani 1 1 d . . . . .
O2 O -0.2877(5) -0.1186(4) -0.2763(3) 0.0222(13) Uani 1 1 d . . . . .
O3 O -0.4796(5) -0.3346(4) -0.2522(4) 0.0293(14) Uani 1 1 d . . . . .
O4 O -0.5384(5) -0.1723(4) -0.2582(4) 0.0305(15) Uani 1 1 d . . . . .
O5 O -0.2296(5) -0.3485(4) -0.1980(4) 0.0277(14) Uani 1 1 d . . . . .
O6 O -0.3710(5) -0.2568(4) -0.1222(3) 0.0295(14) Uani 1 1 d . . . . .
N1 N -0.3405(9) -0.0581(8) -0.4862(8) 0.072(4) Uani 1 1 d . . . . .
N2 N -0.3168(13) 0.0436(10) -0.3983(8) 0.083(4) Uani 1 1 d . U . . .
N3 N -0.6539(7) -0.3253(6) -0.3474(5) 0.044(2) Uani 1 1 d . . . . .
N4 N -0.7545(6) -0.1624(6) -0.3182(5) 0.036(2) Uani 1 1 d . . . . .
N5 N -0.0772(8) -0.3638(10) -0.0867(7) 0.072(4) Uani 1 1 d . . . . .
N6 N -0.2370(9) -0.2948(8) 0.0068(5) 0.057(3) Uani 1 1 d . . . . .
C1 C -0.2408(8) -0.0623(7) -0.2516(5) 0.036(2) Uani 1 1 d . . . . .
C2 C -0.1048(11) -0.0249(11) -0.1865(7) 0.060(3) Uani 1 1 d . U . . .
C3 C -0.0087(12) -0.0620(16) -0.1412(10) 0.091(6) Uani 1 1 d . U . . .
H3A H -0.0026 -0.1242 -0.1286 0.136 Uiso 1 1 calc GR . . . .
H3B H -0.0206 -0.0416 -0.0986 0.136 Uiso 1 1 calc GR . . . .
H3C H 0.0576 -0.0438 -0.1680 0.136 Uiso 1 1 calc GR . . . .
C4 C -0.1400(14) 0.0618(12) -0.2142(9) 0.074(4) Uani 1 1 d . U . . .
C5 C -0.0770(16) 0.1341(13) -0.2047(11) 0.095(5) Uani 1 1 d . U . . .
H5A H -0.0554 0.1193 -0.1568 0.142 Uiso 1 1 calc GR . . . .
H5B H -0.1239 0.1884 -0.2132 0.142 Uiso 1 1 calc GR . . . .
H5C H -0.0131 0.1389 -0.2381 0.142 Uiso 1 1 calc GR . . . .
C6 C -0.2203(13) 0.0871(10) -0.2541(9) 0.073(5) Uani 1 1 d . . . . .
H6 H -0.2450 0.1460 -0.2692 0.087 Uiso 1 1 calc R . . . .
C7 C -0.2705(12) 0.0271(8) -0.2747(8) 0.057(4) Uani 1 1 d . . . . .
C8 C -0.1603(8) -0.0903(10) -0.2047(6) 0.047(3) Uani 1 1 d . . . . .
H8 H -0.1412 -0.1492 -0.1848 0.056 Uiso 1 1 calc R . . . .
C9 C -0.3513(17) 0.0591(9) -0.3265(8) 0.079(5) Uani 1 1 d . . . . .
H9A H -0.3703 0.1210 -0.3319 0.095 Uiso 1 1 calc R . . . .
H9B H -0.4170 0.0321 -0.3075 0.095 Uiso 1 1 calc R . . . .
C10 C -0.2355(19) 0.0960(15) -0.4308(13) 0.117(7) Uani 1 1 d . U . . .
H10A H -0.1723 0.0784 -0.4040 0.176 Uiso 1 1 calc GR . . . .
H10B H -0.2628 0.1554 -0.4319 0.176 Uiso 1 1 calc GR . . . .
H10C H -0.2157 0.0903 -0.4787 0.176 Uiso 1 1 calc GR . . . .
C11 C -0.4201(11) 0.0517(10) -0.4482(8) 0.075(5) Uani 1 1 d D U . . .
H11A H -0.4736 0.0150 -0.4207 0.090 Uiso 1 1 calc R . . . .
H11B H -0.4557 0.1110 -0.4588 0.090 Uiso 1 1 calc R . . . .
C12 C -0.3865(15) 0.0271(14) -0.5154(9) 0.102(6) Uani 1 1 d D U . . .
H12A H -0.4483 0.0295 -0.5421 0.122 Uiso 1 1 calc R . . . .
H12B H -0.3329 0.0620 -0.5452 0.122 Uiso 1 1 calc R . . . .
C13 C -0.2656(13) -0.0619(13) -0.5483(8) 0.087(5) Uani 1 1 d . U . . .
H13A H -0.2159 -0.0198 -0.5552 0.130 Uiso 1 1 calc GR . . . .
H13B H -0.3060 -0.0497 -0.5896 0.130 Uiso 1 1 calc GR . . . .
H13C H -0.2250 -0.1188 -0.5416 0.130 Uiso 1 1 calc GR . . . .
C14 C -0.4297(9) -0.1163(8) -0.4786(9) 0.062(4) Uani 1 1 d . . . . .
H14A H -0.4782 -0.1136 -0.4359 0.074 Uiso 1 1 calc R . . . .
H14B H -0.4730 -0.0956 -0.5195 0.074 Uiso 1 1 calc R . . . .
C15 C -0.3823(7) -0.2036(7) -0.4743(5) 0.031(2) Uani 1 1 d . . . . .
C16 C -0.3902(11) -0.2425(12) -0.5286(7) 0.063(4) Uani 1 1 d . . . . .
H16 H -0.4277 -0.2104 -0.5676 0.075 Uiso 1 1 calc R . . . .
C17 C -0.3467(15) -0.3235(13) -0.5276(10) 0.080(4) Uani 1 1 d . U . . .
C18 C -0.361(2) -0.368(2) -0.5881(15) 0.151(10) Uani 1 1 d . U . . .
H18A H -0.4287 -0.3439 -0.6084 0.226 Uiso 1 1 calc GR . . . .
H18B H -0.3604 -0.4292 -0.5681 0.226 Uiso 1 1 calc GR . . . .
H18C H -0.3011 -0.3582 -0.6247 0.226 Uiso 1 1 calc GR . . . .
C19 C -0.2891(14) -0.3694(12) -0.4717(10) 0.081(4) Uani 1 1 d . U . . .
C20 C -0.232(2) -0.4638(17) -0.4714(19) 0.165(11) Uani 1 1 d . U . . .
H20A H -0.1829 -0.4832 -0.4344 0.247 Uiso 1 1 calc GR . . . .
H20B H -0.1918 -0.4635 -0.5169 0.247 Uiso 1 1 calc GR . . . .
H20C H -0.2868 -0.5023 -0.4629 0.247 Uiso 1 1 calc GR . . . .
C21 C -0.2771(10) -0.3337(9) -0.4150(10) 0.067(5) Uani 1 1 d . . . . .
H21 H -0.2380 -0.3662 -0.3769 0.080 Uiso 1 1 calc R . . . .
C22 C -0.3231(7) -0.2513(6) -0.4165(5) 0.027(2) Uani 1 1 d . . . . .
C23 C -0.5444(8) -0.0531(6) -0.2061(6) 0.036(2) Uani 1 1 d . . . . .
H23 H -0.4876 -0.0840 -0.1791 0.044 Uiso 1 1 calc R . . . .
C24 C -0.5864(10) 0.0276(8) -0.1966(7) 0.046(3) Uani 1 1 d . . . . .
C25 C -0.5379(12) 0.0651(8) -0.1470(7) 0.061(4) Uani 1 1 d . . . . .
H25A H -0.4795 0.0242 -0.1250 0.092 Uiso 1 1 calc GR . . . .
H25B H -0.5933 0.0775 -0.1108 0.092 Uiso 1 1 calc GR . . . .
H25C H -0.5096 0.1176 -0.1735 0.092 Uiso 1 1 calc GR . . . .
C26 C -0.6738(10) 0.0744(7) -0.2383(7) 0.046(3) Uani 1 1 d . . . . .
C27 C -0.7256(13) 0.1646(9) -0.2308(8) 0.065(4) Uani 1 1 d . . . . .
H27A H -0.7789 0.1881 -0.2651 0.097 Uiso 1 1 calc GR . . . .
H27B H -0.6697 0.2020 -0.2394 0.097 Uiso 1 1 calc GR . . . .
H27C H -0.7608 0.1602 -0.1834 0.097 Uiso 1 1 calc GR . . . .
C28 C -0.7110(8) 0.0360(7) -0.2840(6) 0.038(3) Uani 1 1 d . . . . .
H28 H -0.7685 0.0663 -0.3106 0.046 Uiso 1 1 calc R . . . .
C29 C -0.6674(7) -0.0462(7) -0.2933(5) 0.032(2) Uani 1 1 d . . . . .
C30 C -0.5813(7) -0.0913(7) -0.2533(5) 0.030(2) Uani 1 1 d . . . . .
C31 C -0.7064(8) -0.0798(7) -0.3470(5) 0.039(3) Uani 1 1 d . . . . .
H31A H -0.6456 -0.0888 -0.3819 0.046 Uiso 1 1 calc R . . . .
H31B H -0.7612 -0.0364 -0.3718 0.046 Uiso 1 1 calc R . . . .
C32 C -0.8563(8) -0.1464(9) -0.2717(6) 0.050(3) Uani 1 1 d . . . . .
H32A H -0.8925 -0.1975 -0.2573 0.075 Uiso 1 1 calc GR . . . .
H32B H -0.9042 -0.0990 -0.2976 0.075 Uiso 1 1 calc GR . . . .
H32C H -0.8379 -0.1324 -0.2300 0.075 Uiso 1 1 calc GR . . . .
C33 C -0.7872(8) -0.1917(8) -0.3784(6) 0.044(3) Uani 1 1 d . . . . .
H33A H -0.8077 -0.1417 -0.4169 0.053 Uiso 1 1 calc R . . . .
H33B H -0.8502 -0.2229 -0.3620 0.053 Uiso 1 1 calc R . . . .
C34 C -0.6917(8) -0.2512(8) -0.4063(6) 0.040(3) Uani 1 1 d . . . . .
H34A H -0.7155 -0.2727 -0.4432 0.048 Uiso 1 1 calc R . . . .
H34B H -0.6314 -0.2182 -0.4274 0.048 Uiso 1 1 calc R . . . .
C35 C -0.7397(15) -0.3817(11) -0.3230(10) 0.083(6) Uani 1 1 d . . . . .
H35A H -0.7154 -0.4299 -0.2849 0.124 Uiso 1 1 calc GR . . . .
H35B H -0.7555 -0.4026 -0.3620 0.124 Uiso 1 1 calc GR . . . .
H35C H -0.8048 -0.3497 -0.3059 0.124 Uiso 1 1 calc GR . . . .
C36 C -0.5491(10) -0.3712(8) -0.3723(7) 0.050(3) Uani 1 1 d . . . . .
H36A H -0.5620 -0.3968 -0.4099 0.060 Uiso 1 1 calc R . . . .
H36B H -0.4976 -0.3296 -0.3924 0.060 Uiso 1 1 calc R . . . .
C37 C -0.4816(15) -0.5255(13) -0.3173(11) 0.092(5) Uani 1 1 d . U . . .
H37 H -0.4960 -0.5408 -0.3577 0.110 Uiso 1 1 calc R . . . .
C38 C -0.4377(19) -0.5925(13) -0.2552(13) 0.105(6) Uani 1 1 d . U . . .
C39 C -0.411(3) -0.6851(15) -0.2636(19) 0.168(11) Uani 1 1 d . U . . .
H39A H -0.3560 -0.7164 -0.2323 0.253 Uiso 1 1 calc GR . . . .
H39B H -0.3837 -0.6839 -0.3122 0.253 Uiso 1 1 calc GR . . . .
H39C H -0.4758 -0.7133 -0.2516 0.253 Uiso 1 1 calc GR . . . .
C40 C -0.4062(14) -0.5717(10) -0.1983(12) 0.087(6) Uani 1 1 d . . . . .
C41 C -0.4276(8) -0.4839(7) -0.1967(8) 0.049(3) Uani 1 1 d . . . . .
H41 H -0.4129 -0.4687 -0.1563 0.058 Uiso 1 1 calc R . . . .
C42 C -0.4696(8) -0.4190(7) -0.2527(7) 0.044(3) Uani 1 1 d . . . . .
C43 C -0.5007(11) -0.4398(9) -0.3137(10) 0.064(4) Uani 1 1 d . . . . .
C44 C -0.3510(14) -0.6379(11) -0.1404(11) 0.083(5) Uani 1 1 d . U . . .
H44A H -0.3068 -0.6106 -0.1180 0.125 Uiso 1 1 calc GR . . . .
H44B H -0.3054 -0.6811 -0.1603 0.125 Uiso 1 1 calc GR . . . .
H44C H -0.4052 -0.6647 -0.1055 0.125 Uiso 1 1 calc GR . . . .
C45 C -0.1472(7) -0.4070(7) -0.2174(5) 0.031(2) Uani 1 1 d . . . . .
C46 C -0.1664(10) -0.4679(9) -0.2512(8) 0.055(3) Uani 1 1 d . . . . .
H46 H -0.2371 -0.4673 -0.2627 0.066 Uiso 1 1 calc R . . . .
C47 C -0.0831(11) -0.5312(11) -0.2691(10) 0.079(5) Uani 1 1 d . . . . .
C48 C -0.1097(19) -0.5984(16) -0.2981(14) 0.125(8) Uani 1 1 d . U . . .
H48A H -0.0705 -0.5952 -0.3444 0.187 Uiso 1 1 calc GR . . . .
H48B H -0.1870 -0.5906 -0.3026 0.187 Uiso 1 1 calc GR . . . .
H48C H -0.0891 -0.6541 -0.2667 0.187 Uiso 1 1 calc GR . . . .
C49 C 0.0253(9) -0.5296(8) -0.2516(7) 0.049(3) Uani 1 1 d . . . . .
C50 C 0.1190(11) -0.5962(10) -0.2660(9) 0.072(4) Uani 1 1 d . . . . .
H50A H 0.1836 -0.5875 -0.2476 0.108 Uiso 1 1 calc GR . . . .
H50B H 0.1326 -0.5904 -0.3166 0.108 Uiso 1 1 calc GR . . . .
H50C H 0.1006 -0.6533 -0.2428 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.0420(9) -0.4710(9) -0.2161(6) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.1120 -0.4724 -0.2031 0.061 Uiso 1 1 calc R . . . .
C52 C -0.0411(8) -0.4088(7) -0.1983(6) 0.039(2) Uani 1 1 d . . . . .
C53 C -0.0241(10) -0.3461(12) -0.1587(10) 0.079(5) Uani 1 1 d . . . . .
H53A H 0.0539 -0.3475 -0.1565 0.095 Uiso 1 1 calc R . . . .
H53B H -0.0522 -0.2882 -0.1846 0.095 Uiso 1 1 calc R . . . .
C54 C -0.0350(14) -0.4517(13) -0.0503(10) 0.090(5) Uani 1 1 d . U . . .
H54A H -0.0546 -0.4609 0.0002 0.134 Uiso 1 1 calc GR . . . .
H54B H 0.0434 -0.4600 -0.0592 0.134 Uiso 1 1 calc GR . . . .
H54C H -0.0658 -0.4922 -0.0679 0.134 Uiso 1 1 calc GR . . . .
C55 C -0.0519(13) -0.2925(15) -0.0539(11) 0.097(7) Uani 1 1 d . . . . .
H55A H 0.0252 -0.3007 -0.0463 0.117 Uiso 1 1 calc R . . . .
H55B H -0.0690 -0.2359 -0.0862 0.117 Uiso 1 1 calc R . . . .
C56 C -0.1177(13) -0.2979(15) 0.0132(10) 0.093(6) Uani 1 1 d . . . . .
H56A H -0.1071 -0.2503 0.0323 0.112 Uiso 1 1 calc R . . . .
H56B H -0.0927 -0.3515 0.0469 0.112 Uiso 1 1 calc R . . . .
C57 C -0.2923(15) -0.3427(12) 0.0767(7) 0.085(6) Uani 1 1 d . . . . .
H57A H -0.3699 -0.3248 0.0778 0.127 Uiso 1 1 calc GR . . . .
H57B H -0.2640 -0.3298 0.1159 0.127 Uiso 1 1 calc GR . . . .
H57C H -0.2780 -0.4040 0.0808 0.127 Uiso 1 1 calc GR . . . .
C58 C -0.2892(11) -0.2021(10) -0.0132(7) 0.052(3) Uani 1 1 d . . . . .
H58A H -0.2548 -0.1722 -0.0586 0.062 Uiso 1 1 calc R . . . .
H58B H -0.2785 -0.1732 0.0228 0.062 Uiso 1 1 calc R . . . .
C59 C -0.4105(9) -0.1987(8) -0.0188(5) 0.044(3) Uani 1 1 d . . . . .
C60 C -0.4853(11) -0.1678(8) 0.0282(6) 0.051(3) Uani 1 1 d . . . . .
H60 H -0.4606 -0.1512 0.0651 0.062 Uiso 1 1 calc R . . . .
C61 C -0.5996(11) -0.1597(8) 0.0235(6) 0.050(3) Uani 1 1 d . . . . .
C62 C -0.6790(12) -0.1197(10) 0.0752(7) 0.063(4) Uani 1 1 d . . . . .
H62A H -0.7263 -0.0722 0.0488 0.095 Uiso 1 1 calc GR . . . .
H62B H -0.6388 -0.0989 0.1049 0.095 Uiso 1 1 calc GR . . . .
H62C H -0.7222 -0.1625 0.1046 0.095 Uiso 1 1 calc GR . . . .
C63 C -0.6347(10) -0.1904(7) -0.0288(6) 0.046(3) Uani 1 1 d . . . . .
C64 C -0.7554(10) -0.1810(10) -0.0406(9) 0.068(4) Uani 1 1 d . . . . .
H64A H -0.7810 -0.1212 -0.0609 0.102 Uiso 1 1 calc GR . . . .
H64B H -0.7967 -0.2010 0.0044 0.102 Uiso 1 1 calc GR . . . .
H64C H -0.7647 -0.2149 -0.0727 0.102 Uiso 1 1 calc GR . . . .
C65 C -0.5573(9) -0.2259(7) -0.0755(6) 0.039(2) Uani 1 1 d . . . . .
H65 H -0.5811 -0.2483 -0.1095 0.047 Uiso 1 1 calc R . . . .
C66 C -0.4447(8) -0.2283(7) -0.0721(5) 0.031(2) Uani 1 1 d . . . . .
Dy2 Dy -0.63750(2) 0.23832(2) 0.24660(2) 0.01564(9) Uani 1 1 d . . . . .
Zn4 Zn -0.74258(9) 0.38321(8) 0.09620(6) 0.0286(3) Uani 1 1 d . . . . .
Zn5 Zn -0.37234(9) 0.27577(8) 0.26252(7) 0.0337(3) Uani 1 1 d . . . . .
Zn6 Zn -0.74415(7) 0.06068(6) 0.36222(5) 0.01668(19) Uani 1 1 d . . . . .
Cl4 Cl -0.9247(2) 0.4160(2) 0.10358(17) 0.0545(8) Uani 1 1 d . . . . .
Cl5 Cl -0.2768(2) 0.16970(17) 0.34004(15) 0.0396(6) Uani 1 1 d . . . . .
Cl6 Cl -0.6881(2) 0.02487(16) 0.47184(12) 0.0306(5) Uani 1 1 d . . . . .
O7 O -0.7101(5) 0.2483(4) 0.1428(3) 0.0219(13) Uani 1 1 d . . . . .
O8 O -0.6933(5) 0.3789(4) 0.1960(3) 0.0258(14) Uani 1 1 d . . . . .
O9 O -0.4621(4) 0.2459(5) 0.1927(3) 0.0290(14) Uani 1 1 d . . . . .
O10 O -0.5303(5) 0.2774(4) 0.3146(3) 0.0255(13) Uani 1 1 d . . . . .
O11 O -0.6188(5) 0.0897(4) 0.2854(3) 0.0198(12) Uani 1 1 d . . . . .
O12 O -0.7732(5) 0.2008(4) 0.3326(3) 0.0224(13) Uani 1 1 d . . . . .
N7 N -0.6760(12) 0.3595(8) -0.0084(6) 0.069(3) Uani 1 1 d . . . . .
N8 N -0.6688(8) 0.5026(8) 0.0485(6) 0.053(3) Uani 1 1 d . U . . .
N9 N -0.2500(7) 0.3202(7) 0.1765(6) 0.050(3) Uani 1 1 d . U . . .
N10 N -0.3592(8) 0.3956(6) 0.2906(6) 0.048(2) Uani 1 1 d . U . . .
N11 N -0.7423(7) -0.0676(6) 0.3371(4) 0.0311(18) Uani 1 1 d . . . . .
N12 N -0.9156(6) 0.0577(6) 0.3678(5) 0.0342(19) Uani 1 1 d . . . . .
C1AA C -0.5407(7) 0.0239(6) 0.2740(5) 0.0211(17) Uani 1 1 d . . . . .
C67 C -0.6884(7) 0.4536(6) 0.2128(5) 0.0254(19) Uani 1 1 d . . . . .
C68 C -0.7348(10) 0.4688(8) 0.2774(6) 0.042(3) Uani 1 1 d . . . . .
H68 H -0.7714 0.4266 0.3098 0.051 Uiso 1 1 calc R . . . .
C69 C -0.7277(10) 0.5459(10) 0.2949(9) 0.062(4) Uani 1 1 d . . . . .
C70 C -0.7822(17) 0.5504(15) 0.3726(13) 0.121(9) Uani 1 1 d . . . . .
H70A H -0.8481 0.5235 0.3826 0.182 Uiso 1 1 calc GR . . . .
H70B H -0.7993 0.6099 0.3746 0.182 Uiso 1 1 calc GR . . . .
H70C H -0.7319 0.5205 0.4075 0.182 Uiso 1 1 calc GR . . . .
C71 C -0.6692(12) 0.6087(9) 0.2466(11) 0.067(5) Uani 1 1 d . . . . .
C72 C -0.6639(18) 0.6903(13) 0.2747(13) 0.109(7) Uani 1 1 d . U . . .
H72A H -0.6173 0.7276 0.2417 0.164 Uiso 1 1 calc GR . . . .
H72B H -0.6350 0.6722 0.3206 0.164 Uiso 1 1 calc GR . . . .
H72C H -0.7362 0.7210 0.2791 0.164 Uiso 1 1 calc GR . . . .
C73 C -0.6269(12) 0.5942(9) 0.1837(10) 0.065(4) Uani 1 1 d . . . . .
H73 H -0.5925 0.6376 0.1512 0.078 Uiso 1 1 calc R . . . .
C74 C -0.6308(8) 0.5192(7) 0.1641(6) 0.040(3) Uani 1 1 d . . . . .
C75 C -0.5814(10) 0.5054(11) 0.0943(7) 0.066(4) Uani 1 1 d . . . . .
H75A H -0.5324 0.4513 0.1018 0.080 Uiso 1 1 calc R . . . .
H75B H -0.5388 0.5521 0.0702 0.080 Uiso 1 1 calc R . . . .
C76 C -0.7491(13) 0.5803(11) 0.0376(9) 0.080(5) Uani 1 1 d . U . . .
H76A H -0.7978 0.5782 0.0037 0.120 Uiso 1 1 calc GR . . . .
H76B H -0.7119 0.6307 0.0198 0.120 Uiso 1 1 calc GR . . . .
H76C H -0.7904 0.5832 0.0823 0.120 Uiso 1 1 calc GR . . . .
C77 C -0.6238(19) 0.5090(11) -0.0220(12) 0.108(6) Uani 1 1 d D U . . .
H77A H -0.5676 0.5474 -0.0343 0.129 Uiso 1 1 calc R . . . .
H77B H -0.6801 0.5314 -0.0550 0.129 Uiso 1 1 calc R . . . .
C78 C -0.5771(13) 0.4213(10) -0.0250(9) 0.074(4) Uani 1 1 d D U . . .
H78A H -0.5239 0.3984 0.0101 0.089 Uiso 1 1 calc R . . . .
H78B H -0.5398 0.4219 -0.0720 0.089 Uiso 1 1 calc R . . . .
C79 C -0.7610(16) 0.3821(14) -0.0563(10) 0.098(6) Uani 1 1 d . U . . .
H79A H -0.8223 0.3519 -0.0345 0.146 Uiso 1 1 calc GR . . . .
H79B H -0.7338 0.3661 -0.1000 0.146 Uiso 1 1 calc GR . . . .
H79C H -0.7837 0.4435 -0.0665 0.146 Uiso 1 1 calc GR . . . .
C80 C -0.6289(11) 0.2679(9) -0.0003(6) 0.056(3) Uani 1 1 d . . . . .
H80A H -0.5678 0.2550 0.0291 0.067 Uiso 1 1 calc R . . . .
H80B H -0.6010 0.2589 -0.0469 0.067 Uiso 1 1 calc R . . . .
C81 C -0.7108(11) 0.2071(9) 0.0330(7) 0.048(3) Uani 1 1 d . . . . .
C82 C -0.7562(12) 0.1612(10) -0.0044(6) 0.060(4) Uani 1 1 d . . . . .
H82 H -0.7299 0.1644 -0.0518 0.073 Uiso 1 1 calc R . . . .
C83 C -0.8400(12) 0.1101(10) 0.0259(7) 0.059(4) Uani 1 1 d . . . . .
C84 C -0.8893(14) 0.0657(11) -0.0194(9) 0.083(6) Uani 1 1 d . . . . .
H84A H -0.9337 0.1081 -0.0524 0.125 Uiso 1 1 calc GR . . . .
H84B H -0.9338 0.0243 0.0109 0.125 Uiso 1 1 calc GR . . . .
H84C H -0.8318 0.0365 -0.0455 0.125 Uiso 1 1 calc GR . . . .
C85 C -0.8796(10) 0.1081(8) 0.0941(7) 0.046(3) Uani 1 1 d . . . . .
C86 C -0.9776(13) 0.0604(12) 0.1282(10) 0.072(5) Uani 1 1 d . . . . .
H86A H -0.9574 -0.0007 0.1333 0.108 Uiso 1 1 calc GR . . . .
H86B H -1.0371 0.0808 0.0982 0.108 Uiso 1 1 calc GR . . . .
H86C H -1.0000 0.0711 0.1744 0.108 Uiso 1 1 calc GR . . . .
C87 C -0.8348(8) 0.1525(7) 0.1349(5) 0.029(2) Uani 1 1 d . . . . .
H87 H -0.8622 0.1489 0.1822 0.035 Uiso 1 1 calc R . . . .
C88 C -0.7499(8) 0.2017(6) 0.1050(5) 0.0260(19) Uani 1 1 d . . . . .
C89 C -0.5430(8) 0.2988(6) 0.3779(6) 0.032(2) Uani 1 1 d . . . . .
C90 C -0.5833(8) 0.2421(7) 0.4403(6) 0.034(2) Uani 1 1 d . . . . .
H90 H -0.5913 0.1860 0.4395 0.041 Uiso 1 1 calc R . . . .
C91 C -0.6123(11) 0.2684(8) 0.5047(6) 0.045(3) Uani 1 1 d . . . . .
C92 C -0.6620(15) 0.2084(10) 0.5671(7) 0.069(4) Uani 1 1 d . . . . .
H92A H -0.6789 0.1596 0.5529 0.103 Uiso 1 1 calc GR . . . .
H92B H -0.7281 0.2378 0.5856 0.103 Uiso 1 1 calc GR . . . .
H92C H -0.6115 0.1888 0.6034 0.103 Uiso 1 1 calc GR . . . .
C93 C -0.5945(15) 0.3481(9) 0.5078(7) 0.067(4) Uani 1 1 d . . . . .
C94 C -0.623(2) 0.3819(15) 0.5747(11) 0.110(7) Uani 1 1 d . U . . .
H94A H -0.6963 0.3727 0.5938 0.166 Uiso 1 1 calc GR . . . .
H94B H -0.6166 0.4428 0.5628 0.166 Uiso 1 1 calc GR . . . .
H94C H -0.5729 0.3517 0.6098 0.166 Uiso 1 1 calc GR . . . .
C95 C -0.5451(13) 0.4019(10) 0.4472(8) 0.067(4) Uani 1 1 d . . . . .
H95 H -0.5291 0.4551 0.4505 0.081 Uiso 1 1 calc R . . . .
C96 C -0.5181(11) 0.3788(8) 0.3807(6) 0.046(3) Uani 1 1 d . . . . .
C97 C -0.4648(10) 0.4377(8) 0.3149(8) 0.050(3) Uani 1 1 d . . . . .
H97A H -0.5131 0.4528 0.2767 0.060 Uiso 1 1 calc R . . . .
H97B H -0.4542 0.4908 0.3261 0.060 Uiso 1 1 calc R . . . .
C98 C -0.2804(12) 0.3832(10) 0.3454(10) 0.073(5) Uani 1 1 d . . . . .
H98A H -0.3083 0.3478 0.3899 0.110 Uiso 1 1 calc GR . . . .
H98B H -0.2709 0.4386 0.3517 0.110 Uiso 1 1 calc GR . . . .
H98C H -0.2111 0.3552 0.3297 0.110 Uiso 1 1 calc GR . . . .
C99 C -0.3146(10) 0.4500(9) 0.2222(8) 0.056(3) Uani 1 1 d . U . . .
H99A H -0.2915 0.5008 0.2309 0.067 Uiso 1 1 calc R . . . .
H99B H -0.3717 0.4696 0.1896 0.067 Uiso 1 1 calc R . . . .
C100 C -0.2188(9) 0.4010(9) 0.1881(10) 0.080(6) Uani 1 1 d . . . . .
H10D H -0.1937 0.4376 0.1426 0.095 Uiso 1 1 calc R . . . .
H10E H -0.1590 0.3860 0.2187 0.095 Uiso 1 1 calc R . . . .
C101 C -0.1461(8) 0.2562(10) 0.1783(9) 0.070(4) Uani 1 1 d . U . . .
H10F H -0.1168 0.2454 0.2237 0.104 Uiso 1 1 calc GR . . . .
H10G H -0.0932 0.2798 0.1407 0.104 Uiso 1 1 calc GR . . . .
H10H H -0.1627 0.2028 0.1717 0.104 Uiso 1 1 calc GR . . . .
C102 C -0.2946(10) 0.3386(9) 0.1080(7) 0.055(3) Uani 1 1 d . U . . .
H10I H -0.2397 0.3619 0.0708 0.066 Uiso 1 1 calc R . . . .
H10J H -0.3572 0.3831 0.1070 0.066 Uiso 1 1 calc R . . . .
C103 C -0.3294(9) 0.2627(9) 0.0914(6) 0.054(4) Uani 1 1 d . . . . .
C104 C -0.2795(11) 0.2323(11) 0.0337(8) 0.064(4) Uani 1 1 d . U . . .
H104 H -0.2226 0.2600 0.0059 0.077 Uiso 1 1 calc R . . . .
C105 C -0.3078(12) 0.1674(11) 0.0164(8) 0.065(4) Uani 1 1 d . U . . .
C106 C -0.2532(17) 0.1318(14) -0.0499(10) 0.110(6) Uani 1 1 d . U . . .
H10K H -0.2499 0.0698 -0.0377 0.165 Uiso 1 1 calc GR . . . .
H10L H -0.1804 0.1475 -0.0623 0.165 Uiso 1 1 calc GR . . . .
H10M H -0.2962 0.1565 -0.0898 0.165 Uiso 1 1 calc GR . . . .
C107 C -0.3935(13) 0.1208(9) 0.0592(7) 0.069(5) Uani 1 1 d . . . . .
C108 C -0.4376(16) 0.0421(11) 0.0442(9) 0.085(5) Uani 1 1 d . U . . .
H10N H -0.4490 -0.0007 0.0883 0.128 Uiso 1 1 calc GR . . . .
H10O H -0.3851 0.0172 0.0122 0.128 Uiso 1 1 calc GR . . . .
H10P H -0.5057 0.0616 0.0228 0.128 Uiso 1 1 calc GR . . . .
C109 C -0.4446(9) 0.1498(8) 0.1173(5) 0.046(3) Uani 1 1 d . . . . .
H109 H -0.5002 0.1212 0.1458 0.056 Uiso 1 1 calc R . . . .
C110 C -0.4148(8) 0.2199(7) 0.1337(6) 0.036(2) Uani 1 1 d . . . . .
C111 C -0.8608(7) 0.2339(6) 0.3720(5) 0.0252(19) Uani 1 1 d . . . . .
C112 C -0.8477(8) 0.2905(7) 0.4122(6) 0.039(3) Uani 1 1 d . . . . .
H112 H -0.7796 0.3089 0.4099 0.047 Uiso 1 1 calc R . . . .
C113 C -0.9354(9) 0.3205(8) 0.4564(8) 0.051(3) Uani 1 1 d . . . . .
C114 C -0.9169(12) 0.3780(11) 0.5013(11) 0.085(6) Uani 1 1 d . . . . .
H11C H -0.9599 0.4334 0.4865 0.127 Uiso 1 1 calc GR . . . .
H11D H -0.8407 0.3854 0.4959 0.127 Uiso 1 1 calc GR . . . .
H11E H -0.9380 0.3521 0.5506 0.127 Uiso 1 1 calc GR . . . .
C115 C -1.0382(10) 0.2937(8) 0.4591(7) 0.043(3) Uani 1 1 d . . . . .
C116 C -1.1355(11) 0.3255(10) 0.5056(8) 0.065(4) Uani 1 1 d . . . . .
H11F H -1.1539 0.3869 0.4881 0.098 Uiso 1 1 calc GR . . . .
H11G H -1.1169 0.3126 0.5540 0.098 Uiso 1 1 calc GR . . . .
H11H H -1.1972 0.2969 0.5040 0.098 Uiso 1 1 calc GR . . . .
C117 C -1.0502(8) 0.2393(7) 0.4180(5) 0.033(2) Uani 1 1 d . . . . .
H117 H -1.1190 0.2231 0.4183 0.039 Uiso 1 1 calc R . . . .
C118 C -0.9630(7) 0.2076(6) 0.3758(5) 0.0229(18) Uani 1 1 d . . . . .
C119 C -0.9775(8) 0.1419(8) 0.3357(6) 0.040(3) Uani 1 1 d . . . . .
H11I H -1.0546 0.1358 0.3382 0.048 Uiso 1 1 calc R . . . .
H11J H -0.9513 0.1616 0.2858 0.048 Uiso 1 1 calc R . . . .
C120 C -0.9583(8) 0.0265(8) 0.4405(6) 0.043(3) Uani 1 1 d . . . . .
H12C H -0.9200 -0.0296 0.4605 0.064 Uiso 1 1 calc GR . . . .
H12D H -1.0349 0.0222 0.4420 0.064 Uiso 1 1 calc GR . . . .
H12E H -0.9486 0.0660 0.4678 0.064 Uiso 1 1 calc GR . . . .
C121 C -0.9277(9) -0.0040(9) 0.3227(8) 0.053(3) Uani 1 1 d . . . . .
H12F H -1.0029 -0.0164 0.3296 0.064 Uiso 1 1 calc R . . . .
H12G H -0.9121 0.0241 0.2726 0.064 Uiso 1 1 calc R . . . .
C122 C -0.8562(10) -0.0837(9) 0.3407(8) 0.053(3) Uani 1 1 d . . . . .
H12H H -0.8619 -0.1183 0.3078 0.063 Uiso 1 1 calc R . . . .
H12I H -0.8783 -0.1160 0.3886 0.063 Uiso 1 1 calc R . . . .
C123 C -0.6811(11) -0.1401(7) 0.3867(6) 0.047(3) Uani 1 1 d . . . . .
H12J H -0.6078 -0.1277 0.3865 0.070 Uiso 1 1 calc GR . . . .
H12K H -0.6785 -0.1924 0.3715 0.070 Uiso 1 1 calc GR . . . .
H12L H -0.7171 -0.1473 0.4341 0.070 Uiso 1 1 calc GR . . . .
C124 C -0.6893(9) -0.0591(7) 0.2625(5) 0.031(2) Uani 1 1 d . . . . .
H12M H -0.6958 -0.1103 0.2470 0.037 Uiso 1 1 calc R . . . .
H12N H -0.7269 -0.0093 0.2305 0.037 Uiso 1 1 calc R . . . .
C125 C -0.5717(8) -0.0484(6) 0.2586(5) 0.0261(19) Uani 1 1 d . . . . .
C126 C -0.4887(8) -0.1106(7) 0.2401(5) 0.032(2) Uani 1 1 d . . . . .
H126 H -0.5082 -0.1584 0.2288 0.038 Uiso 1 1 calc R . . . .
C127 C -0.3771(8) -0.1025(7) 0.2381(6) 0.035(2) Uani 1 1 d . . . . .
C128 C -0.2925(12) -0.1698(10) 0.2144(9) 0.066(4) Uani 1 1 d . . . . .
H12O H -0.2530 -0.1432 0.1705 0.099 Uiso 1 1 calc GR . . . .
H12P H -0.3283 -0.2151 0.2072 0.099 Uiso 1 1 calc GR . . . .
H12Q H -0.2423 -0.1939 0.2505 0.099 Uiso 1 1 calc GR . . . .
C129 C -0.3482(7) -0.0320(7) 0.2560(5) 0.031(2) Uani 1 1 d . . . . .
C130 C -0.2294(9) -0.0178(9) 0.2512(8) 0.051(3) Uani 1 1 d . . . . .
H13D H -0.2005 -0.0044 0.2019 0.077 Uiso 1 1 calc GR . . . .
H13E H -0.1880 -0.0695 0.2771 0.077 Uiso 1 1 calc GR . . . .
H13F H -0.2244 0.0295 0.2714 0.077 Uiso 1 1 calc GR . . . .
C131 C -0.4298(7) 0.0299(6) 0.2750(5) 0.0266(19) Uani 1 1 d . . . . .
H131 H -0.4100 0.0761 0.2886 0.032 Uiso 1 1 calc R . . . .
O1W O -0.020(3) -0.301(2) 0.1820(17) 0.141(12) Uani 0.5 1 d . U P . .
O2W O -0.043(2) -0.463(2) 0.221(2) 0.122(10) Uani 0.5 1 d . U P . .
O132 O 0.0501(13) -0.2661(12) -0.4799(9) 0.118(5) Uani 1 1 d . U . . .
C132 C 0.0259(16) -0.353(2) -0.4383(17) 0.133(10) Uani 1 1 d . . . . .
O133 O 0.006(2) -0.2556(14) -0.6219(13) 0.181(9) Uani 1 1 d . . . . .
C133 C -0.073(2) -0.288(3) -0.6209(18) 0.156(13) 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
Dy1 Zn1 3.4660(11) . ?
Dy1 Zn2 3.4988(12) . ?
Dy1 Zn3 3.4651(12) . ?
Dy1 O1 2.270(6) . ?
Dy1 O2 2.272(6) . ?
Dy1 O3 2.253(6) . ?
Dy1 O4 2.300(6) . ?
Dy1 O5 2.259(6) . ?
Dy1 O6 2.298(6) . ?
Zn1 Cl1 2.233(3) . ?
Zn1 O1 2.067(6) . ?
Zn1 O2 2.120(6) . ?
Zn1 N1 2.142(12) . ?
Zn1 N2 2.185(14) . ?
Zn2 Cl2 2.248(3) . ?
Zn2 O3 2.081(6) . ?
Zn2 O4 2.068(6) . ?
Zn2 N3 2.169(10) . ?
Zn2 N4 2.172(8) . ?
Zn3 Cl3 2.207(4) . ?
Zn3 O5 2.168(7) . ?
Zn3 O6 2.031(6) . ?
Zn3 N5 2.130(10) . ?
Zn3 N6 2.263(10) . ?
O1 C22 1.364(10) . ?
O2 C1 1.365(11) . ?
O3 C42 1.350(12) . ?
O4 C30 1.355(12) . ?
O5 C45 1.367(11) . ?
O6 C66 1.371(11) . ?
N1 C12 1.40(2) . ?
N1 C13 1.44(2) . ?
N1 C14 1.529(14) . ?
N2 C9 1.483(19) . ?
N2 C10 1.40(3) . ?
N2 C11 1.67(2) . ?
N3 C34 1.482(15) . ?
N3 C35 1.460(16) . ?
N3 C36 1.486(16) . ?
N4 C31 1.487(14) . ?
N4 C32 1.489(13) . ?
N4 C33 1.496(15) . ?
N5 C53 1.45(2) . ?
N5 C54 1.45(2) . ?
N5 C55 1.54(2) . ?
N6 C56 1.493(19) . ?
N6 C57 1.514(19) . ?
N6 C58 1.503(18) . ?
C1 C7 1.395(18) . ?
C1 C8 1.380(16) . ?
C2 C3 1.52(2) . ?
C2 C4 1.38(2) . ?
C2 C8 1.483(17) . ?
C4 C5 1.56(2) . ?
C4 C6 1.29(2) . ?
C6 C7 1.395(17) . ?
C7 C9 1.45(2) . ?
C11 C12 1.458(6) . ?
C14 C15 1.425(17) . ?
C15 C16 1.384(16) . ?
C15 C22 1.402(14) . ?
C16 C17 1.33(2) . ?
C17 C18 1.57(2) . ?
C17 C19 1.36(3) . ?
C19 C20 1.58(3) . ?
C19 C21 1.41(2) . ?
C21 C22 1.356(15) . ?
C23 C24 1.375(15) . ?
C23 C30 1.389(15) . ?
C24 C25 1.493(18) . ?
C24 C26 1.429(17) . ?
C26 C27 1.532(16) . ?
C26 C28 1.370(17) . ?
C28 C29 1.401(15) . ?
C29 C30 1.394(13) . ?
C29 C31 1.459(16) . ?
C33 C34 1.543(16) . ?
C36 C43 1.477(19) . ?
C37 C38 1.49(3) . ?
C37 C43 1.38(2) . ?
C38 C39 1.53(3) . ?
C38 C40 1.36(3) . ?
C40 C41 1.41(2) . ?
C40 C44 1.48(2) . ?
C41 C42 1.385(17) . ?
C42 C43 1.428(19) . ?
C45 C46 1.383(17) . ?
C45 C52 1.406(14) . ?
C46 C47 1.414(17) . ?
C47 C48 1.45(3) . ?
C47 C49 1.43(2) . ?
C49 C50 1.507(16) . ?
C49 C51 1.365(19) . ?
C51 C52 1.401(15) . ?
C52 C53 1.478(18) . ?
C55 C56 1.44(2) . ?
C58 C59 1.514(17) . ?
C59 C60 1.353(15) . ?
C59 C66 1.387(15) . ?
C60 C61 1.415(18) . ?
C61 C62 1.516(15) . ?
C61 C63 1.384(18) . ?
C63 C64 1.521(18) . ?
C63 C65 1.402(14) . ?
C65 C66 1.400(14) . ?
Dy2 Zn4 3.4794(11) . ?
Dy2 Zn5 3.5001(12) . ?
Dy2 Zn6 3.4697(10) . ?
Dy2 O7 2.270(6) . ?
Dy2 O8 2.256(6) . ?
Dy2 O9 2.300(6) . ?
Dy2 O10 2.250(5) . ?
Dy2 O11 2.299(6) . ?
Dy2 O12 2.253(6) . ?
Zn4 Cl4 2.234(3) . ?
Zn4 O7 2.119(6) . ?
Zn4 O8 2.089(6) . ?
Zn4 N7 2.207(11) . ?
Zn4 N8 2.190(11) . ?
Zn5 Cl5 2.248(3) . ?
Zn5 O9 2.054(6) . ?
Zn5 O10 2.090(6) . ?
Zn5 N9 2.165(10) . ?
Zn5 N10 2.179(10) . ?
Zn6 Cl6 2.228(2) . ?
Zn6 O11 2.035(6) . ?
Zn6 O12 2.163(6) . ?
Zn6 N11 2.246(8) . ?
Zn6 N12 2.123(7) . ?
O7 C88 1.362(10) . ?
O8 C67 1.341(11) . ?
O9 C110 1.359(12) . ?
O10 C89 1.349(12) . ?
O11 C1AA 1.365(10) . ?
O12 C111 1.371(10) . ?
N7 C78 1.65(2) . ?
N7 C79 1.44(2) . ?
N7 C80 1.477(18) . ?
N8 C75 1.500(15) . ?
N8 C76 1.460(19) . ?
N8 C77 1.40(2) . ?
N9 C100 1.496(19) . ?
N9 C101 1.518(15) . ?
N9 C102 1.447(17) . ?
N10 C97 1.462(17) . ?
N10 C98 1.489(15) . ?
N10 C99 1.482(17) . ?
N11 C122 1.466(13) . ?
N11 C123 1.478(15) . ?
N11 C124 1.497(12) . ?
N12 C119 1.473(14) . ?
N12 C120 1.434(13) . ?
N12 C121 1.526(13) . ?
C1AA C125 1.398(13) . ?
C1AA C131 1.396(12) . ?
C67 C68 1.382(14) . ?
C67 C74 1.436(14) . ?
C68 C69 1.393(16) . ?
C69 C70 1.59(3) . ?
C69 C71 1.41(2) . ?
C71 C72 1.57(2) . ?
C71 C73 1.34(2) . ?
C73 C74 1.370(19) . ?
C74 C75 1.477(18) . ?
C77 C78 1.457(6) . ?
C80 C81 1.49(2) . ?
C81 C82 1.385(18) . ?
C81 C88 1.409(15) . ?
C82 C83 1.40(2) . ?
C83 C84 1.506(17) . ?
C83 C85 1.351(19) . ?
C85 C86 1.53(2) . ?
C85 C87 1.411(13) . ?
C87 C88 1.391(14) . ?
C89 C90 1.402(15) . ?
C89 C96 1.389(15) . ?
C90 C91 1.415(15) . ?
C91 C92 1.472(19) . ?
C91 C93 1.355(18) . ?
C93 C94 1.52(2) . ?
C93 C95 1.40(2) . ?
C95 C96 1.428(18) . ?
C96 C97 1.523(18) . ?
C99 C100 1.50(2) . ?
C102 C103 1.48(2) . ?
C103 C104 1.383(19) . ?
C103 C110 1.408(15) . ?
C104 C105 1.29(2) . ?
C105 C106 1.58(2) . ?
C105 C107 1.44(2) . ?
C107 C108 1.57(2) . ?
C107 C109 1.382(16) . ?
C109 C110 1.367(17) . ?
C111 C112 1.390(14) . ?
C111 C118 1.386(12) . ?
C112 C113 1.406(14) . ?
C113 C114 1.492(17) . ?
C113 C115 1.400(17) . ?
C115 C116 1.523(14) . ?
C115 C117 1.369(16) . ?
C117 C118 1.392(12) . ?
C118 C119 1.516(13) . ?
C121 C122 1.429(18) . ?
C124 C125 1.485(14) . ?
C125 C126 1.405(12) . ?
C126 C127 1.405(14) . ?
C127 C128 1.511(15) . ?
C127 C129 1.382(15) . ?
C129 C130 1.513(14) . ?
C129 C131 1.396(13) . ?
O132 C132 1.48(3) . ?
O133 C133 1.18(3) . ?

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
Zn1 Dy1 Zn2 109.91(3) . . ?
Zn3 Dy1 Zn1 130.20(3) . . ?
Zn3 Dy1 Zn2 119.64(3) . . ?
O1 Dy1 Zn1 34.98(16) . . ?
O1 Dy1 Zn2 93.25(15) . . ?
O1 Dy1 Zn3 138.56(17) . . ?
O1 Dy1 O2 71.1(2) . . ?
O1 Dy1 O4 93.1(2) . . ?
O1 Dy1 O6 163.9(2) . . ?
O2 Dy1 Zn1 36.38(14) . . ?
O2 Dy1 Zn2 125.38(15) . . ?
O2 Dy1 Zn3 103.54(14) . . ?
O2 Dy1 O4 92.7(2) . . ?
O2 Dy1 O6 95.5(2) . . ?
O3 Dy1 Zn1 122.84(17) . . ?
O3 Dy1 Zn2 34.54(17) . . ?
O3 Dy1 Zn3 101.85(17) . . ?
O3 Dy1 O1 91.5(2) . . ?
O3 Dy1 O2 154.5(2) . . ?
O3 Dy1 O4 69.1(2) . . ?
O3 Dy1 O5 96.1(2) . . ?
O3 Dy1 O6 104.0(2) . . ?
O4 Dy1 Zn1 90.41(17) . . ?
O4 Dy1 Zn2 34.56(16) . . ?
O4 Dy1 Zn3 128.34(18) . . ?
O5 Dy1 Zn1 110.64(16) . . ?
O5 Dy1 Zn2 128.90(17) . . ?
O5 Dy1 Zn3 37.55(17) . . ?
O5 Dy1 O1 102.7(2) . . ?
O5 Dy1 O2 105.7(2) . . ?
O5 Dy1 O4 158.8(2) . . ?
O5 Dy1 O6 71.8(2) . . ?
O6 Dy1 Zn1 131.74(17) . . ?
O6 Dy1 Zn2 101.95(16) . . ?
O6 Dy1 Zn3 34.25(16) . . ?
O6 Dy1 O4 96.5(2) . . ?
Cl1 Zn1 Dy1 114.03(8) . . ?
O1 Zn1 Dy1 39.03(16) . . ?
O1 Zn1 Cl1 106.0(2) . . ?
O1 Zn1 O2 78.2(2) . . ?
O1 Zn1 N1 90.7(3) . . ?
O1 Zn1 N2 142.5(5) . . ?
O2 Zn1 Dy1 39.45(16) . . ?
O2 Zn1 Cl1 105.47(18) . . ?
O2 Zn1 N1 143.9(4) . . ?
O2 Zn1 N2 89.8(4) . . ?
N1 Zn1 Dy1 119.4(3) . . ?
N1 Zn1 Cl1 110.6(4) . . ?
N1 Zn1 N2 78.4(5) . . ?
N2 Zn1 Dy1 118.3(4) . . ?
N2 Zn1 Cl1 111.4(4) . . ?
Cl2 Zn2 Dy1 115.53(8) . . ?
O3 Zn2 Dy1 37.86(17) . . ?
O3 Zn2 Cl2 101.7(2) . . ?
O3 Zn2 N3 89.1(3) . . ?
O3 Zn2 N4 154.9(3) . . ?
O4 Zn2 Dy1 39.11(17) . . ?
O4 Zn2 Cl2 119.3(2) . . ?
O4 Zn2 O3 77.0(2) . . ?
O4 Zn2 N3 133.6(3) . . ?
O4 Zn2 N4 90.8(3) . . ?
N3 Zn2 Dy1 115.5(2) . . ?
N3 Zn2 Cl2 106.8(3) . . ?
N3 Zn2 N4 83.6(4) . . ?
N4 Zn2 Dy1 126.8(3) . . ?
N4 Zn2 Cl2 103.4(2) . . ?
Cl3 Zn3 Dy1 115.34(12) . . ?
Cl3 Zn3 N6 102.1(3) . . ?
O5 Zn3 Dy1 39.44(16) . . ?
O5 Zn3 Cl3 107.3(2) . . ?
O5 Zn3 N6 150.5(4) . . ?
O6 Zn3 Dy1 39.56(18) . . ?
O6 Zn3 Cl3 112.6(2) . . ?
O6 Zn3 O5 79.0(2) . . ?
O6 Zn3 N5 134.9(5) . . ?
O6 Zn3 N6 90.7(3) . . ?
N5 Zn3 Dy1 116.5(4) . . ?
N5 Zn3 Cl3 112.5(4) . . ?
N5 Zn3 O5 88.1(4) . . ?
N5 Zn3 N6 79.8(4) . . ?
N6 Zn3 Dy1 125.4(3) . . ?
Zn1 O1 Dy1 106.0(3) . . ?
C22 O1 Dy1 135.7(6) . . ?
C22 O1 Zn1 117.9(6) . . ?
Zn1 O2 Dy1 104.2(2) . . ?
C1 O2 Dy1 144.0(6) . . ?
C1 O2 Zn1 111.0(5) . . ?
Zn2 O3 Dy1 107.6(3) . . ?
C42 O3 Dy1 135.2(6) . . ?
C42 O3 Zn2 117.2(6) . . ?
Zn2 O4 Dy1 106.3(3) . . ?
C30 O4 Dy1 130.3(5) . . ?
C30 O4 Zn2 122.6(5) . . ?
Zn3 O5 Dy1 103.0(3) . . ?
C45 O5 Dy1 142.0(6) . . ?
C45 O5 Zn3 114.9(5) . . ?
Zn3 O6 Dy1 106.2(3) . . ?
C66 O6 Dy1 135.6(6) . . ?
C66 O6 Zn3 116.8(6) . . ?
C12 N1 Zn1 122.1(12) . . ?
C12 N1 C13 93.9(13) . . ?
C12 N1 C14 107.2(11) . . ?
C13 N1 Zn1 112.8(8) . . ?
C13 N1 C14 111.1(14) . . ?
C14 N1 Zn1 108.8(8) . . ?
C9 N2 Zn1 110.4(10) . . ?
C9 N2 C11 114.4(14) . . ?
C10 N2 Zn1 112.4(12) . . ?
C10 N2 C9 108.0(15) . . ?
C10 N2 C11 114.7(15) . . ?
C11 N2 Zn1 96.7(9) . . ?
C34 N3 Zn2 103.2(7) . . ?
C34 N3 C36 109.3(10) . . ?
C35 N3 Zn2 109.5(10) . . ?
C35 N3 C34 109.3(9) . . ?
C35 N3 C36 112.7(12) . . ?
C36 N3 Zn2 112.4(6) . . ?
C31 N4 Zn2 110.5(6) . . ?
C31 N4 C32 108.9(9) . . ?
C31 N4 C33 109.6(8) . . ?
C32 N4 Zn2 113.4(7) . . ?
C32 N4 C33 107.0(8) . . ?
C33 N4 Zn2 107.3(7) . . ?
C53 N5 Zn3 112.5(8) . . ?
C53 N5 C54 107.3(13) . . ?
C53 N5 C55 105.8(14) . . ?
C54 N5 Zn3 109.3(11) . . ?
C54 N5 C55 114.9(13) . . ?
C55 N5 Zn3 107.2(9) . . ?
C56 N6 Zn3 107.0(9) . . ?
C56 N6 C57 110.2(12) . . ?
C56 N6 C58 109.7(13) . . ?
C57 N6 Zn3 112.5(10) . . ?
C58 N6 Zn3 107.3(7) . . ?
C58 N6 C57 110.1(10) . . ?
O2 C1 C7 120.9(10) . . ?
O2 C1 C8 122.0(11) . . ?
C8 C1 C7 117.1(11) . . ?
C4 C2 C3 126.5(15) . . ?
C4 C2 C8 118.5(13) . . ?
C8 C2 C3 114.9(14) . . ?
C2 C4 C5 121.3(16) . . ?
C6 C4 C2 122.0(16) . . ?
C6 C4 C5 116.5(17) . . ?
C4 C6 C7 120.6(17) . . ?
C1 C7 C6 122.8(16) . . ?
C1 C7 C9 118.6(11) . . ?
C6 C7 C9 118.4(15) . . ?
C1 C8 C2 118.7(13) . . ?
C7 C9 N2 115.4(14) . . ?
C12 C11 N2 113.9(13) . . ?
N1 C12 C11 97.6(15) . . ?
C15 C14 N1 110.6(9) . . ?
C16 C15 C14 120.6(12) . . ?
C16 C15 C22 118.3(11) . . ?
C22 C15 C14 121.1(10) . . ?
C17 C16 C15 123.0(14) . . ?
C16 C17 C18 122.5(19) . . ?
C16 C17 C19 118.5(15) . . ?
C19 C17 C18 119(2) . . ?
C17 C19 C20 119.2(19) . . ?
C17 C19 C21 121.4(16) . . ?
C21 C19 C20 119.4(19) . . ?
C22 C21 C19 119.3(14) . . ?
O1 C22 C15 119.2(8) . . ?
C21 C22 O1 121.4(10) . . ?
C21 C22 C15 119.4(10) . . ?
C24 C23 C30 124.2(10) . . ?
C23 C24 C25 120.4(11) . . ?
C23 C24 C26 117.3(11) . . ?
C26 C24 C25 122.3(11) . . ?
C24 C26 C27 120.7(12) . . ?
C28 C26 C24 118.3(10) . . ?
C28 C26 C27 121.0(12) . . ?
C26 C28 C29 123.9(10) . . ?
C28 C29 C31 120.4(9) . . ?
C30 C29 C28 117.7(10) . . ?
C30 C29 C31 121.7(9) . . ?
O4 C30 C23 121.1(8) . . ?
O4 C30 C29 120.3(9) . . ?
C23 C30 C29 118.5(9) . . ?
C29 C31 N4 114.7(8) . . ?
N4 C33 C34 110.4(8) . . ?
N3 C34 C33 110.6(9) . . ?
C43 C36 N3 112.0(12) . . ?
C43 C37 C38 118.7(17) . . ?
C37 C38 C39 117(2) . . ?
C40 C38 C37 122.2(17) . . ?
C40 C38 C39 120(2) . . ?
C38 C40 C41 116.8(17) . . ?
C38 C40 C44 121.9(17) . . ?
C41 C40 C44 121.2(17) . . ?
C42 C41 C40 123.0(15) . . ?
O3 C42 C41 121.4(11) . . ?
O3 C42 C43 118.1(11) . . ?
C41 C42 C43 120.6(11) . . ?
C37 C43 C36 121.0(14) . . ?
C37 C43 C42 118.3(14) . . ?
C42 C43 C36 120.7(11) . . ?
O5 C45 C46 122.0(9) . . ?
O5 C45 C52 118.9(10) . . ?
C46 C45 C52 118.9(9) . . ?
C45 C46 C47 122.9(12) . . ?
C46 C47 C48 120.5(15) . . ?
C46 C47 C49 117.2(14) . . ?
C49 C47 C48 122.1(14) . . ?
C47 C49 C50 121.4(14) . . ?
C51 C49 C47 119.1(11) . . ?
C51 C49 C50 119.3(12) . . ?
C49 C51 C52 123.2(11) . . ?
C45 C52 C53 117.9(10) . . ?
C51 C52 C45 118.5(11) . . ?
C51 C52 C53 123.5(10) . . ?
N5 C53 C52 112.8(14) . . ?
C56 C55 N5 108.3(16) . . ?
C55 C56 N6 113.1(13) . . ?
N6 C58 C59 109.9(11) . . ?
C60 C59 C58 120.4(11) . . ?
C60 C59 C66 120.1(11) . . ?
C66 C59 C58 119.5(10) . . ?
C59 C60 C61 122.7(11) . . ?
C60 C61 C62 120.1(12) . . ?
C63 C61 C60 117.7(10) . . ?
C63 C61 C62 122.2(12) . . ?
C61 C63 C64 121.8(10) . . ?
C61 C63 C65 119.5(11) . . ?
C65 C63 C64 118.5(12) . . ?
C66 C65 C63 121.4(11) . . ?
O6 C66 C59 121.4(9) . . ?
O6 C66 C65 120.1(9) . . ?
C59 C66 C65 118.4(9) . . ?
Zn4 Dy2 Zn5 110.37(3) . . ?
Zn6 Dy2 Zn4 129.76(3) . . ?
Zn6 Dy2 Zn5 119.48(3) . . ?
O7 Dy2 Zn4 36.08(15) . . ?
O7 Dy2 Zn5 125.99(15) . . ?
O7 Dy2 Zn6 102.72(15) . . ?
O7 Dy2 O9 93.5(2) . . ?
O7 Dy2 O11 96.6(2) . . ?
O8 Dy2 Zn4 35.19(15) . . ?
O8 Dy2 Zn5 93.75(16) . . ?
O8 Dy2 Zn6 138.78(17) . . ?
O8 Dy2 O7 71.0(2) . . ?
O8 Dy2 O9 93.1(2) . . ?
O8 Dy2 O11 165.3(2) . . ?
O9 Dy2 Zn4 90.58(16) . . ?
O9 Dy2 Zn5 34.16(16) . . ?
O9 Dy2 Zn6 128.12(17) . . ?
O10 Dy2 Zn4 122.00(17) . . ?
O10 Dy2 Zn5 34.73(16) . . ?
O10 Dy2 Zn6 103.22(16) . . ?
O10 Dy2 O7 154.0(2) . . ?
O10 Dy2 O8 90.4(2) . . ?
O10 Dy2 O9 68.8(2) . . ?
O10 Dy2 O11 103.8(2) . . ?
O10 Dy2 O12 97.1(2) . . ?
O11 Dy2 Zn4 132.69(15) . . ?
O11 Dy2 Zn5 100.15(15) . . ?
O11 Dy2 Zn6 34.28(14) . . ?
O11 Dy2 O9 95.7(2) . . ?
O12 Dy2 Zn4 110.62(15) . . ?
O12 Dy2 Zn5 129.42(16) . . ?
O12 Dy2 Zn6 37.29(16) . . ?
O12 Dy2 O7 104.6(2) . . ?
O12 Dy2 O8 103.2(2) . . ?
O12 Dy2 O9 158.7(2) . . ?
O12 Dy2 O11 71.6(2) . . ?
Cl4 Zn4 Dy2 115.22(8) . . ?
O7 Zn4 Dy2 39.11(15) . . ?
O7 Zn4 Cl4 106.39(19) . . ?
O7 Zn4 N7 88.9(4) . . ?
O7 Zn4 N8 144.9(3) . . ?
O8 Zn4 Dy2 38.48(18) . . ?
O8 Zn4 Cl4 106.6(2) . . ?
O8 Zn4 O7 77.3(2) . . ?
O8 Zn4 N7 141.1(4) . . ?
O8 Zn4 N8 90.5(3) . . ?
N7 Zn4 Dy2 116.6(3) . . ?
N7 Zn4 Cl4 112.2(4) . . ?
N8 Zn4 Dy2 119.1(3) . . ?
N8 Zn4 Cl4 108.7(3) . . ?
N8 Zn4 N7 80.2(5) . . ?
Cl5 Zn5 Dy2 115.07(8) . . ?
O9 Zn5 Dy2 38.96(16) . . ?
O9 Zn5 Cl5 120.3(2) . . ?
O9 Zn5 O10 76.7(2) . . ?
O9 Zn5 N9 90.9(4) . . ?
O9 Zn5 N10 133.5(3) . . ?
O10 Zn5 Dy2 37.84(16) . . ?
O10 Zn5 Cl5 102.0(2) . . ?
O10 Zn5 N9 154.4(3) . . ?
O10 Zn5 N10 88.6(3) . . ?
N9 Zn5 Dy2 127.1(3) . . ?
N9 Zn5 Cl5 103.6(3) . . ?
N9 Zn5 N10 83.8(4) . . ?
N10 Zn5 Dy2 116.2(3) . . ?
N10 Zn5 Cl5 105.8(3) . . ?
Cl6 Zn6 Dy2 114.64(7) . . ?
Cl6 Zn6 N11 103.8(2) . . ?
O11 Zn6 Dy2 39.51(16) . . ?
O11 Zn6 Cl6 111.90(18) . . ?
O11 Zn6 O12 78.7(2) . . ?
O11 Zn6 N11 90.5(3) . . ?
O11 Zn6 N12 137.9(3) . . ?
O12 Zn6 Dy2 39.15(15) . . ?
O12 Zn6 Cl6 105.49(17) . . ?
O12 Zn6 N11 150.7(3) . . ?
N11 Zn6 Dy2 124.7(2) . . ?
N12 Zn6 Dy2 117.7(3) . . ?
N12 Zn6 Cl6 110.2(3) . . ?
N12 Zn6 O12 89.1(3) . . ?
N12 Zn6 N11 80.8(3) . . ?
Zn4 O7 Dy2 104.8(2) . . ?
C88 O7 Dy2 143.5(6) . . ?
C88 O7 Zn4 111.1(5) . . ?
Zn4 O8 Dy2 106.3(3) . . ?
C67 O8 Dy2 134.1(5) . . ?
C67 O8 Zn4 119.0(6) . . ?
Zn5 O9 Dy2 106.9(3) . . ?
C110 O9 Dy2 129.5(6) . . ?
C110 O9 Zn5 122.4(6) . . ?
Zn5 O10 Dy2 107.4(3) . . ?
C89 O10 Dy2 136.5(6) . . ?
C89 O10 Zn5 116.1(5) . . ?
Zn6 O11 Dy2 106.2(2) . . ?
C1AA O11 Dy2 134.8(5) . . ?
C1AA O11 Zn6 118.5(5) . . ?
Zn6 O12 Dy2 103.6(2) . . ?
C111 O12 Dy2 143.2(6) . . ?
C111 O12 Zn6 113.2(5) . . ?
C78 N7 Zn4 97.8(8) . . ?
C79 N7 Zn4 109.7(10) . . ?
C79 N7 C78 117.8(13) . . ?
C79 N7 C80 110.3(13) . . ?
C80 N7 Zn4 110.7(7) . . ?
C80 N7 C78 110.0(11) . . ?
C75 N8 Zn4 107.8(8) . . ?
C76 N8 Zn4 113.1(8) . . ?
C76 N8 C75 112.9(12) . . ?
C77 N8 Zn4 113.4(10) . . ?
C77 N8 C75 109.8(13) . . ?
C77 N8 C76 99.8(12) . . ?
C100 N9 Zn5 106.5(9) . . ?
C100 N9 C101 106.7(9) . . ?
C101 N9 Zn5 112.5(8) . . ?
C102 N9 Zn5 110.4(7) . . ?
C102 N9 C100 110.2(11) . . ?
C102 N9 C101 110.4(11) . . ?
C97 N10 Zn5 112.9(7) . . ?
C97 N10 C98 109.3(12) . . ?
C97 N10 C99 110.5(10) . . ?
C98 N10 Zn5 112.7(8) . . ?
C99 N10 Zn5 102.5(8) . . ?
C99 N10 C98 108.7(10) . . ?
C122 N11 Zn6 107.8(6) . . ?
C122 N11 C123 109.6(10) . . ?
C122 N11 C124 110.2(8) . . ?
C123 N11 Zn6 113.0(6) . . ?
C123 N11 C124 109.5(8) . . ?
C124 N11 Zn6 106.7(6) . . ?
C119 N12 Zn6 113.8(6) . . ?
C119 N12 C121 107.0(8) . . ?
C120 N12 Zn6 110.3(6) . . ?
C120 N12 C119 109.8(8) . . ?
C120 N12 C121 111.2(9) . . ?
C121 N12 Zn6 104.6(6) . . ?
O11 C1AA C125 119.7(7) . . ?
O11 C1AA C131 120.5(8) . . ?
C131 C1AA C125 119.8(8) . . ?
O8 C67 C68 121.7(9) . . ?
O8 C67 C74 120.1(9) . . ?
C68 C67 C74 118.1(10) . . ?
C67 C68 C69 121.4(12) . . ?
C68 C69 C70 114.2(15) . . ?
C68 C69 C71 119.2(13) . . ?
C71 C69 C70 126.4(14) . . ?
C69 C71 C72 113.6(17) . . ?
C73 C71 C69 118.8(12) . . ?
C73 C71 C72 127.6(17) . . ?
C71 C73 C74 124.2(13) . . ?
C67 C74 C75 119.5(11) . . ?
C73 C74 C67 118.2(12) . . ?
C73 C74 C75 122.3(12) . . ?
C74 C75 N8 110.5(10) . . ?
N8 C77 C78 105.7(16) . . ?
C77 C78 N7 109.2(14) . . ?
N7 C80 C81 112.3(11) . . ?
C82 C81 C80 123.5(12) . . ?
C82 C81 C88 118.6(13) . . ?
C88 C81 C80 117.8(11) . . ?
C81 C82 C83 122.9(11) . . ?
C82 C83 C84 119.8(13) . . ?
C85 C83 C82 117.8(11) . . ?
C85 C83 C84 122.2(15) . . ?
C83 C85 C86 120.5(12) . . ?
C83 C85 C87 121.4(12) . . ?
C87 C85 C86 118.1(11) . . ?
C88 C87 C85 120.5(9) . . ?
O7 C88 C81 120.2(10) . . ?
O7 C88 C87 120.9(8) . . ?
C87 C88 C81 118.7(9) . . ?
O10 C89 C90 120.8(9) . . ?
O10 C89 C96 119.5(10) . . ?
C96 C89 C90 119.7(10) . . ?
C89 C90 C91 121.3(10) . . ?
C90 C91 C92 118.9(11) . . ?
C93 C91 C90 119.8(12) . . ?
C93 C91 C92 121.3(12) . . ?
C91 C93 C94 123.5(16) . . ?
C91 C93 C95 118.9(12) . . ?
C95 C93 C94 117.6(14) . . ?
C93 C95 C96 122.9(11) . . ?
C89 C96 C95 117.0(12) . . ?
C89 C96 C97 120.3(11) . . ?
C95 C96 C97 122.7(11) . . ?
N10 C97 C96 111.4(10) . . ?
N10 C99 C100 111.7(11) . . ?
N9 C100 C99 110.9(9) . . ?
N9 C102 C103 114.6(10) . . ?
C104 C103 C102 121.0(12) . . ?
C104 C103 C110 118.1(14) . . ?
C110 C103 C102 121.0(11) . . ?
C105 C104 C103 123.3(14) . . ?
C104 C105 C106 124.5(16) . . ?
C104 C105 C107 120.2(13) . . ?
C107 C105 C106 115.3(16) . . ?
C105 C107 C108 125.9(12) . . ?
C109 C107 C105 117.6(15) . . ?
C109 C107 C108 116.5(14) . . ?
C110 C109 C107 121.2(13) . . ?
O9 C110 C103 119.4(11) . . ?
O9 C110 C109 120.9(10) . . ?
C109 C110 C103 119.6(11) . . ?
O12 C111 C112 120.8(8) . . ?
O12 C111 C118 120.5(8) . . ?
C118 C111 C112 118.6(8) . . ?
C111 C112 C113 121.3(9) . . ?
C112 C113 C114 119.7(11) . . ?
C115 C113 C112 119.3(10) . . ?
C115 C113 C114 120.9(11) . . ?
C113 C115 C116 120.9(11) . . ?
C117 C115 C113 118.7(10) . . ?
C117 C115 C116 120.4(11) . . ?
C115 C117 C118 122.2(9) . . ?
C111 C118 C117 119.9(9) . . ?
C111 C118 C119 119.5(8) . . ?
C117 C118 C119 120.6(8) . . ?
N12 C119 C118 109.4(8) . . ?
C122 C121 N12 112.5(10) . . ?
C121 C122 N11 111.0(10) . . ?
C125 C124 N11 111.1(7) . . ?
C1AA C125 C124 120.6(8) . . ?
C1AA C125 C126 118.1(8) . . ?
C126 C125 C124 121.3(8) . . ?
C125 C126 C127 121.9(9) . . ?
C126 C127 C128 118.9(10) . . ?
C129 C127 C126 119.0(9) . . ?
C129 C127 C128 122.0(10) . . ?
C127 C129 C130 121.2(9) . . ?
C127 C129 C131 119.7(8) . . ?
C131 C129 C130 119.0(9) . . ?
C129 C131 C1AA 121.4(9) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.770
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-delta
_database_code_depnum_ccdc_archive 'CCDC 1559740'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C66 H90 Cl3 Dy N6 O6 Zn3), 3(O)'
_chemical_formula_sum            'C132 H186 Cl6 Dy2 N12 O15 Zn6'
_chemical_formula_weight         3110.84
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNODyZnCl
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.4388(3)
_cell_length_b                   16.1852(4)
_cell_length_c                   19.6324(5)
_cell_angle_alpha                74.390(2)
_cell_angle_beta                 82.638(2)
_cell_angle_gamma                80.894(2)
_cell_volume                     3743.46(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17258
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.9530
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74404
_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    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40293
_diffrn_reflns_point_group_measured_fraction_full 0.758
_diffrn_reflns_point_group_measured_fraction_max 0.598
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.626
_diffrn_reflns_theta_min         3.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  89.00   1.00   10.00    --    9.97  19.00  90.00  116
  2  ω    -12.00  14.00   1.00   10.00    --  -11.85 -99.00  60.00   26
  3  ω    -17.00  29.00   1.00   10.00    --  -11.85 -99.00 -30.00   46
  4  ω     45.00  97.00   1.00   10.00    --    9.97-178.00 -60.00   52
  5  ω    -13.00  56.00   1.00   10.00    --    9.97  38.00-180.00   69
  6  ω    -80.00  -2.00   1.00   10.00    --  -11.85 -38.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0444994000
_diffrn_orient_matrix_UB_12      0.0336227000
_diffrn_orient_matrix_UB_13      -0.0017900000
_diffrn_orient_matrix_UB_21      -0.0214149000
_diffrn_orient_matrix_UB_22      -0.0145360000
_diffrn_orient_matrix_UB_23      -0.0258715000
_diffrn_orient_matrix_UB_31      -0.0303909000
_diffrn_orient_matrix_UB_32      -0.0276417000
_diffrn_orient_matrix_UB_33      0.0273158000
_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         0.429
_reflns_Friedel_fraction_full    0.518
_reflns_Friedel_fraction_max     0.359
_reflns_number_gt                22718
_reflns_number_total             25259
_reflns_odcompleteness_completeness 99.75
_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.
 
 _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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 6405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1602
_refine_ls_number_reflns         25259
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+4.5260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C123 = N4-C10
 1.501 with sigma of 0.005
 C123-C10
 1.421 with sigma of 0.005
3. Rigid bond restraints
 N4, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N4 \\sim C10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C120) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C116) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C124) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O3W(0.5) O4W(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,
 H33B), C35(H35A,H35B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C65(H65A,H65B), C123(H12C,H12D), C75(H75A,H75B), C77(H77A,
 H77B), C78(H78A,H78B), C80(H80A,H80B), C97(H97A,H97B), C99(H99A,H99B),
 C100(H10C,H10D), C102(H10H,H10I), C119(H11J,H11K), C121(H12H,H12I), C122(H12J,
 H12K), C124(H12L,H12M)
6.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C14(H14), C19(H19), C23(H23), C28(H28), C37(H37), C42(H42),
 C45(H45), C50(H50), C59(H59), C63(H63), C68(H68), C73(H73), C82(H82), C87(H87),
  C90(H90), C95(H95), C104(H104), C109(H109), C112(H112), C117(H117),
 C126(H126), C131(H131)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C47(H47A,
 H47B,H47C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C),
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C0AA(H0AA,H0AB,H0AC), C70(H70A,H70B,
 H70C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C98(H98A,H98B,H98C), C101(H10E,H10F,H10G), C106(H10J,H10K,H10L), C108(H10M,
 H10N,H10O), C114(H11D,H11E,H11F), C116(H11G,H11H,H11I), C120(H12E,H12F,H12G),
 C128(H12N,H12O,H12P), C130(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.36960(2) 0.24205(2) 0.24538(2) 0.02367(9) Uani 1 1 d . . . . .
Zn1 Zn 0.26470(9) 0.09278(6) 0.39125(5) 0.0349(2) Uani 1 1 d . . . . .
Zn2 Zn 0.64068(11) 0.25864(9) 0.26477(6) 0.0416(3) Uani 1 1 d . . . . .
Zn3 Zn 0.25568(10) 0.35342(8) 0.08850(6) 0.0437(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0840(2) 0.1162(2) 0.41657(15) 0.0634(8) Uani 1 1 d . . . . .
Cl2 Cl 0.7386(3) 0.3238(2) 0.16591(15) 0.0671(10) Uani 1 1 d . . . . .
Cl3 Cl 0.3199(4) 0.4763(2) 0.03395(18) 0.0872(12) Uani 1 1 d . . . . .
O1 O 0.3205(5) 0.2129(4) 0.3641(3) 0.0355(14) Uani 1 1 d . . . . .
O2 O 0.2921(5) 0.1171(3) 0.2799(3) 0.0316(13) Uani 1 1 d . . . . .
O3 O 0.4859(5) 0.3309(4) 0.2544(3) 0.0367(14) Uani 1 1 d . . . . .
O4 O 0.5423(5) 0.1694(3) 0.2591(3) 0.0377(14) Uani 1 1 d . . . . .
O5 O 0.2359(5) 0.3469(3) 0.2020(3) 0.0328(13) Uani 1 1 d . . . . .
O6 O 0.3761(5) 0.2565(4) 0.1250(3) 0.0360(14) Uani 1 1 d . . . . .
N1 N 0.6620(8) 0.3198(6) 0.3468(5) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.7600(7) 0.1554(6) 0.3197(4) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.3460(8) 0.0568(6) 0.4865(6) 0.073(3) Uani 1 1 d D . . . .
N4 N 0.3225(10) -0.0446(7) 0.4034(5) 0.087(3) Uani 1 1 d D U . . .
N5 N 0.0825(9) 0.3629(9) 0.0935(7) 0.087(4) Uani 1 1 d . . . . .
N6 N 0.2411(10) 0.2971(7) -0.0025(5) 0.072(3) Uani 1 1 d . . . . .
C1 C 0.3327(8) 0.2493(5) 0.4163(4) 0.0333(19) Uani 1 1 d . . . . .
C2 C 0.2875(11) 0.3317(7) 0.4158(8) 0.078(4) Uani 1 1 d . . . . .
H2 H 0.2467 0.3636 0.3787 0.093 Uiso 1 1 calc R . . . .
C3 C 0.3011(13) 0.3695(12) 0.4699(13) 0.111(7) Uani 1 1 d . . . . .
C4 C 0.261(2) 0.4631(15) 0.4684(18) 0.203(12) Uani 1 1 d . U . . .
H4A H 0.3216 0.4914 0.4722 0.305 Uiso 1 1 calc GR . . . .
H4B H 0.2071 0.4660 0.5074 0.305 Uiso 1 1 calc GR . . . .
H4C H 0.2297 0.4913 0.4245 0.305 Uiso 1 1 calc GR . . . .
C5 C 0.3608(15) 0.3216(15) 0.5262(11) 0.112(7) Uani 1 1 d . . . . .
C6 C 0.373(2) 0.3666(19) 0.5855(13) 0.179(10) Uani 1 1 d . U . . .
H6A H 0.3178 0.3516 0.6240 0.268 Uiso 1 1 calc GR . . . .
H6B H 0.3642 0.4283 0.5664 0.268 Uiso 1 1 calc GR . . . .
H6C H 0.4439 0.3478 0.6025 0.268 Uiso 1 1 calc GR . . . .
C7 C 0.4006(11) 0.2398(13) 0.5269(6) 0.083(5) Uani 1 1 d . . . . .
H7 H 0.4381 0.2073 0.5654 0.099 Uiso 1 1 calc R . . . .
C8 C 0.3903(8) 0.2003(6) 0.4750(5) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.2746(13) 0.0577(14) 0.5480(7) 0.129(9) Uani 1 1 d . . . . .
H9A H 0.2313 0.1134 0.5422 0.194 Uiso 1 1 calc R . . . .
H9B H 0.2274 0.0140 0.5555 0.194 Uiso 1 1 calc R . . . .
H9C H 0.3163 0.0465 0.5881 0.194 Uiso 1 1 calc R . . . .
C10 C 0.4142(12) -0.0567(10) 0.4507(7) 0.094(5) Uani 1 1 d D U . . .
H10A H 0.4449 -0.1172 0.4605 0.113 Uiso 1 1 calc R . . . .
H10B H 0.4709 -0.0238 0.4231 0.113 Uiso 1 1 calc R . . . .
C11 C 0.2438(18) -0.0963(11) 0.4358(10) 0.129(6) Uani 1 1 d . U . . .
H11A H 0.2194 -0.0864 0.4817 0.193 Uiso 1 1 calc GR . . . .
H11B H 0.2736 -0.1559 0.4411 0.193 Uiso 1 1 calc GR . . . .
H11C H 0.1831 -0.0827 0.4072 0.193 Uiso 1 1 calc GR . . . .
C12 C 0.3594(16) -0.0610(7) 0.3310(7) 0.090(5) Uani 1 1 d . . . . .
H12A H 0.4256 -0.0348 0.3127 0.108 Uiso 1 1 calc R . . . .
H12B H 0.3777 -0.1229 0.3368 0.108 Uiso 1 1 calc R . . . .
C13 C 0.2790(12) -0.0279(7) 0.2777(7) 0.071(4) Uani 1 1 d . . . . .
C14 C 0.2317(15) -0.0892(10) 0.2581(9) 0.089(4) Uani 1 1 d . U . . .
H14 H 0.2559 -0.1480 0.2737 0.107 Uiso 1 1 calc R . . . .
C15 C 0.1519(15) -0.0615(11) 0.2168(9) 0.093(5) Uani 1 1 d . U . . .
C16 C 0.0885(17) -0.1342(14) 0.2032(12) 0.140(8) Uani 1 1 d . U . . .
H16A H 0.0249 -0.1416 0.2365 0.210 Uiso 1 1 calc GR . . . .
H16B H 0.1361 -0.1880 0.2094 0.210 Uiso 1 1 calc GR . . . .
H16C H 0.0667 -0.1164 0.1557 0.210 Uiso 1 1 calc GR . . . .
C17 C 0.1136(11) 0.0262(11) 0.1858(7) 0.079(4) Uani 1 1 d . U . . .
C18 C 0.0216(15) 0.056(2) 0.1418(10) 0.168(13) Uani 1 1 d . . . . .
H18A H -0.0453 0.0613 0.1718 0.252 Uiso 1 1 calc GR . . . .
H18B H 0.0183 0.0158 0.1146 0.252 Uiso 1 1 calc GR . . . .
H18C H 0.0314 0.1119 0.1103 0.252 Uiso 1 1 calc GR . . . .
C19 C 0.1665(10) 0.0893(9) 0.2074(6) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.1458 0.1482 0.1895 0.076 Uiso 1 1 calc R . . . .
C20 C 0.2466(8) 0.0615(6) 0.2542(5) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.4787(8) 0.4145(5) 0.2551(6) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.4361(9) 0.4796(6) 0.1995(7) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.4180 0.4644 0.1603 0.068 Uiso 1 1 calc R . . . .
C24 C 0.4193(14) 0.5665(8) 0.1999(10) 0.091(5) Uani 1 1 d . . . . .
C25 C 0.3569(13) 0.6334(8) 0.1437(10) 0.102(6) Uani 1 1 d . . . . .
H25A H 0.4059 0.6709 0.1136 0.153 Uiso 1 1 calc GR . . . .
H25B H 0.2998 0.6670 0.1663 0.153 Uiso 1 1 calc GR . . . .
H25C H 0.3254 0.6047 0.1157 0.153 Uiso 1 1 calc GR . . . .
C26 C 0.452(2) 0.5875(8) 0.2557(13) 0.155(11) Uani 1 1 d . . . . .
C27 C 0.433(2) 0.6824(13) 0.2618(16) 0.191(11) Uani 1 1 d . U . . .
H27A H 0.4954 0.7104 0.2402 0.286 Uiso 1 1 calc GR . . . .
H27B H 0.4207 0.6829 0.3109 0.286 Uiso 1 1 calc GR . . . .
H27C H 0.3694 0.7125 0.2380 0.286 Uiso 1 1 calc GR . . . .
C28 C 0.4994(16) 0.5206(11) 0.3113(10) 0.106(5) Uani 1 1 d . U . . .
H28 H 0.5226 0.5364 0.3487 0.128 Uiso 1 1 calc R . . . .
C29 C 0.5127(13) 0.4354(7) 0.3128(9) 0.079(5) Uani 1 1 d . . . . .
C30 C 0.5564(11) 0.3671(7) 0.3732(7) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.5036 0.3269 0.3931 0.075 Uiso 1 1 calc R . . . .
H30B H 0.5701 0.3928 0.4100 0.075 Uiso 1 1 calc R . . . .
C31 C 0.7525(15) 0.3743(10) 0.3198(8) 0.104(7) Uani 1 1 d . . . . .
H31A H 0.8206 0.3377 0.3164 0.156 Uiso 1 1 calc GR . . . .
H31B H 0.7563 0.4090 0.3519 0.156 Uiso 1 1 calc GR . . . .
H31C H 0.7387 0.4114 0.2737 0.156 Uiso 1 1 calc GR . . . .
C32 C 0.7015(9) 0.2426(7) 0.4059(6) 0.056(3) Uani 1 1 d . . . . .
H32A H 0.7259 0.2630 0.4427 0.068 Uiso 1 1 calc R . . . .
H32B H 0.6414 0.2097 0.4268 0.068 Uiso 1 1 calc R . . . .
C33 C 0.7930(9) 0.1853(8) 0.3785(6) 0.061(3) Uani 1 1 d . . . . .
H33A H 0.8556 0.2165 0.3614 0.074 Uiso 1 1 calc R . . . .
H33B H 0.8144 0.1355 0.4167 0.074 Uiso 1 1 calc R . . . .
C34 C 0.8587(9) 0.1370(9) 0.2719(6) 0.072(4) Uani 1 1 d . . . . .
H34A H 0.8381 0.1154 0.2350 0.108 Uiso 1 1 calc GR . . . .
H34B H 0.9107 0.0944 0.2988 0.108 Uiso 1 1 calc GR . . . .
H34C H 0.8910 0.1891 0.2510 0.108 Uiso 1 1 calc GR . . . .
C35 C 0.7087(9) 0.0750(7) 0.3486(5) 0.053(3) Uani 1 1 d . . . . .
H35A H 0.7617 0.0307 0.3740 0.063 Uiso 1 1 calc R . . . .
H35B H 0.6479 0.0858 0.3827 0.063 Uiso 1 1 calc R . . . .
C36 C 0.6685(8) 0.0414(6) 0.2955(5) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.7093(10) -0.0417(7) 0.2853(6) 0.066(4) Uani 1 1 d . . . . .
H37 H 0.7658 -0.0734 0.3119 0.079 Uiso 1 1 calc R . . . .
C38 C 0.6724(11) -0.0789(7) 0.2400(7) 0.063(3) Uani 1 1 d . . . . .
C39 C 0.7218(15) -0.1692(9) 0.2319(8) 0.099(6) Uani 1 1 d . . . . .
H39A H 0.7831 -0.1900 0.2598 0.148 Uiso 1 1 calc GR . . . .
H39B H 0.7456 -0.1660 0.1829 0.148 Uiso 1 1 calc GR . . . .
H39C H 0.6676 -0.2080 0.2479 0.148 Uiso 1 1 calc GR . . . .
C40 C 0.5845(10) -0.0304(7) 0.1988(6) 0.060(3) Uani 1 1 d . . . . .
C41 C 0.5344(13) -0.0660(8) 0.1498(7) 0.079(4) Uani 1 1 d . . . . .
H41A H 0.5005 -0.1157 0.1765 0.119 Uiso 1 1 calc GR . . . .
H41B H 0.5900 -0.0826 0.1155 0.119 Uiso 1 1 calc GR . . . .
H41C H 0.4803 -0.0227 0.1257 0.119 Uiso 1 1 calc GR . . . .
C42 C 0.5449(9) 0.0515(6) 0.2079(6) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.4885 0.0834 0.1813 0.057 Uiso 1 1 calc R . . . .
C43 C 0.5839(7) 0.0883(6) 0.2537(5) 0.040(2) Uani 1 1 d . . . . .
C44 C 0.1535(7) 0.4048(5) 0.2214(5) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.1733(9) 0.4663(8) 0.2545(7) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.2438 0.4655 0.2660 0.073 Uiso 1 1 calc R . . . .
C46 C 0.0892(12) 0.5305(9) 0.2714(9) 0.088(5) Uani 1 1 d . . . . .
C47 C 0.1191(16) 0.5997(16) 0.2992(14) 0.168(12) Uani 1 1 d . . . . .
H47A H 0.1011 0.6549 0.2667 0.251 Uiso 1 1 calc GR . . . .
H47B H 0.1961 0.5901 0.3042 0.251 Uiso 1 1 calc GR . . . .
H47C H 0.0794 0.5989 0.3446 0.251 Uiso 1 1 calc GR . . . .
C48 C -0.0172(10) 0.5301(8) 0.2566(7) 0.063(3) Uani 1 1 d . . . . .
C49 C -0.1083(12) 0.5943(9) 0.2718(8) 0.086(4) Uani 1 1 d . . . . .
H49A H -0.1657 0.5980 0.2424 0.129 Uiso 1 1 calc GR . . . .
H49B H -0.0831 0.6497 0.2622 0.129 Uiso 1 1 calc GR . . . .
H49C H -0.1355 0.5770 0.3209 0.129 Uiso 1 1 calc GR . . . .
C50 C -0.0345(9) 0.4707(8) 0.2204(6) 0.067(4) Uani 1 1 d . . . . .
H50 H -0.1042 0.4731 0.2071 0.081 Uiso 1 1 calc R . . . .
C51 C 0.0482(8) 0.4072(7) 0.2029(6) 0.053(3) Uani 1 1 d . . . . .
C52 C 0.0292(11) 0.3447(10) 0.1667(9) 0.084(4) Uani 1 1 d . U . . .
H52A H -0.0488 0.3463 0.1654 0.101 Uiso 1 1 calc R . . . .
H52B H 0.0576 0.2871 0.1927 0.101 Uiso 1 1 calc R . . . .
C53 C 0.0376(13) 0.4474(11) 0.0546(8) 0.102(5) Uani 1 1 d . U . . .
H53A H 0.0680 0.4907 0.0684 0.154 Uiso 1 1 calc GR . . . .
H53B H -0.0404 0.4547 0.0649 0.154 Uiso 1 1 calc GR . . . .
H53C H 0.0551 0.4531 0.0046 0.154 Uiso 1 1 calc GR . . . .
C54 C 0.0551(15) 0.2962(13) 0.0604(12) 0.119(7) Uani 1 1 d . . . . .
H54A H 0.0713 0.2388 0.0914 0.143 Uiso 1 1 calc R . . . .
H54B H -0.0221 0.3060 0.0534 0.143 Uiso 1 1 calc R . . . .
C55 C 0.1189(17) 0.3027(15) -0.0062(10) 0.124(7) Uani 1 1 d . . . . .
H55A H 0.0942 0.3573 -0.0385 0.149 Uiso 1 1 calc R . . . .
H55B H 0.1056 0.2568 -0.0260 0.149 Uiso 1 1 calc R . . . .
C56 C 0.2937(15) 0.3448(11) -0.0713(7) 0.101(6) Uani 1 1 d . . . . .
H56A H 0.2733 0.4059 -0.0773 0.152 Uiso 1 1 calc GR . . . .
H56B H 0.2700 0.3278 -0.1096 0.152 Uiso 1 1 calc GR . . . .
H56C H 0.3717 0.3315 -0.0715 0.152 Uiso 1 1 calc GR . . . .
C57 C 0.2917(12) 0.2030(9) 0.0178(6) 0.067(4) Uani 1 1 d . . . . .
H57A H 0.2581 0.1736 0.0635 0.081 Uiso 1 1 calc R . . . .
H57B H 0.2798 0.1740 -0.0174 0.081 Uiso 1 1 calc R . . . .
C58 C 0.4127(10) 0.2003(7) 0.0217(5) 0.052(3) Uani 1 1 d . . . . .
C59 C 0.4892(14) 0.1694(7) -0.0255(5) 0.073(4) Uani 1 1 d . . . . .
H59 H 0.4648 0.1536 -0.0625 0.088 Uiso 1 1 calc R . . . .
C60 C 0.6817(13) 0.1206(10) -0.0731(7) 0.090(5) Uani 1 1 d . . . . .
H60A H 0.7262 0.1629 -0.1016 0.135 Uiso 1 1 calc GR . . . .
H60B H 0.6405 0.1023 -0.1032 0.135 Uiso 1 1 calc GR . . . .
H60C H 0.7277 0.0717 -0.0476 0.135 Uiso 1 1 calc GR . . . .
C61 C 0.6395(11) 0.1886(7) 0.0318(6) 0.061(3) Uani 1 1 d . . . . .
C62 C 0.7552(11) 0.1774(9) 0.0443(8) 0.081(4) Uani 1 1 d . . . . .
H62A H 0.7644 0.2097 0.0772 0.121 Uiso 1 1 calc GR . . . .
H62B H 0.7976 0.1980 0.0002 0.121 Uiso 1 1 calc GR . . . .
H62C H 0.7794 0.1172 0.0636 0.121 Uiso 1 1 calc GR . . . .
C63 C 0.5609(9) 0.2243(6) 0.0791(5) 0.049(3) Uani 1 1 d . . . . .
H63 H 0.5850 0.2451 0.1135 0.059 Uiso 1 1 calc R . . . .
C64 C 0.4472(9) 0.2288(5) 0.0751(5) 0.041(2) Uani 1 1 d . . . . .
C65 C 0.4353(9) 0.1113(7) 0.4782(7) 0.070(4) Uani 1 1 d . . . . .
H65A H 0.4796 0.0891 0.5181 0.084 Uiso 1 1 calc R . . . .
H65B H 0.4819 0.1086 0.4351 0.084 Uiso 1 1 calc R . . . .
C66 C 0.6039(13) 0.1602(8) -0.0208(6) 0.068(4) Uani 1 1 d . . . . .
C123 C 0.3932(17) -0.0344(7) 0.5165(8) 0.129(7) Uani 1 1 d D U . . .
H12C H 0.4594 -0.0386 0.5392 0.155 Uiso 1 1 calc R . . . .
H12D H 0.3411 -0.0679 0.5489 0.155 Uiso 1 1 calc R . . . .
Dy2 Dy 0.64234(2) -0.24004(2) -0.24453(2) 0.02006(8) Uani 1 1 d . . . . .
Zn4 Zn 0.74595(9) -0.38735(7) -0.09515(5) 0.0347(2) Uani 1 1 d . . . . .
Zn5 Zn 0.75137(7) -0.06414(5) -0.36063(4) 0.02352(19) Uani 1 1 d . . . . .
Zn6 Zn 0.37590(10) -0.27389(7) -0.25743(7) 0.0437(3) Uani 1 1 d . . . . .
Cl4 Cl 0.9282(2) -0.4168(2) -0.10045(17) 0.0686(9) Uani 1 1 d . . . . .
Cl5 Cl 0.6980(2) -0.02832(14) -0.46985(11) 0.0421(6) Uani 1 1 d . . . . .
Cl6 Cl 0.2792(2) -0.16905(16) -0.33459(15) 0.0511(7) Uani 1 1 d . . . . .
O7 O 0.7148(5) -0.2516(3) -0.1411(3) 0.0293(12) Uani 1 1 d . . . . .
O8 O 0.6944(5) -0.3825(3) -0.1922(3) 0.0313(13) Uani 1 1 d . . . . .
O9 O 0.6270(5) -0.0911(3) -0.2848(3) 0.0259(11) Uani 1 1 d . . . . .
O10 O 0.7784(4) -0.2061(3) -0.3306(3) 0.0278(12) Uani 1 1 d . . . . .
O11 O 0.4674(5) -0.2422(4) -0.1912(3) 0.0394(14) Uani 1 1 d . . . . .
O12 O 0.5325(5) -0.2777(3) -0.3100(3) 0.0323(13) Uani 1 1 d . . . . .
N7 N 0.6767(8) -0.3654(6) 0.0071(4) 0.060(2) Uani 1 1 d . . . . .
N8 N 0.6788(7) -0.5111(7) -0.0489(5) 0.058(3) Uani 1 1 d . . . . .
N9 N 0.7508(7) 0.0650(5) -0.3375(4) 0.0399(18) Uani 1 1 d . . . . .
N10 N 0.9225(6) -0.0651(5) -0.3633(4) 0.0373(17) Uani 1 1 d . . . . .
N11 N 0.2560(7) -0.3168(7) -0.1690(6) 0.067(3) Uani 1 1 d . . . . .
N12 N 0.3592(8) -0.3942(6) -0.2824(6) 0.068(3) Uani 1 1 d . . . . .
C0AA C 0.1562(9) -0.2529(9) -0.1694(8) 0.088(5) Uani 1 1 d . U . . .
H0AA H 0.1758 -0.1989 -0.1667 0.132 Uiso 1 1 calc GR . . . .
H0AB H 0.1061 -0.2740 -0.1293 0.132 Uiso 1 1 calc GR . . . .
H0AC H 0.1223 -0.2445 -0.2124 0.132 Uiso 1 1 calc GR . . . .
C67 C 0.7515(8) -0.2063(5) -0.1037(4) 0.037(2) Uani 1 1 d . . . . .
C68 C 0.8357(8) -0.1546(5) -0.1318(5) 0.039(2) Uani 1 1 d . . . . .
H68 H 0.8643 -0.1491 -0.1787 0.046 Uiso 1 1 calc R . . . .
C69 C 0.8768(10) -0.1114(6) -0.0901(6) 0.054(3) Uani 1 1 d . . . . .
C70 C 0.9743(13) -0.0631(9) -0.1216(8) 0.079(4) Uani 1 1 d . . . . .
H70A H 0.9931 -0.0666 -0.1698 0.119 Uiso 1 1 calc GR . . . .
H70B H 1.0354 -0.0887 -0.0943 0.119 Uiso 1 1 calc GR . . . .
H70C H 0.9560 -0.0036 -0.1205 0.119 Uiso 1 1 calc GR . . . .
C71 C 0.8324(12) -0.1168(8) -0.0213(6) 0.066(3) Uani 1 1 d . . . . .
C72 C 0.8820(14) -0.0726(10) 0.0259(7) 0.095(5) Uani 1 1 d . . . . .
H72A H 0.9390 -0.1122 0.0503 0.142 Uiso 1 1 calc GR . . . .
H72B H 0.8261 -0.0560 0.0600 0.142 Uiso 1 1 calc GR . . . .
H72C H 0.9118 -0.0221 -0.0033 0.142 Uiso 1 1 calc GR . . . .
C73 C 0.7519(11) -0.1680(8) 0.0065(5) 0.064(3) Uani 1 1 d . . . . .
H73 H 0.7245 -0.1726 0.0535 0.077 Uiso 1 1 calc R . . . .
C74 C 0.7098(10) -0.2128(7) -0.0317(5) 0.048(3) Uani 1 1 d . . . . .
C75 C 0.6284(10) -0.2740(8) 0.0005(5) 0.058(3) Uani 1 1 d . . . . .
H75A H 0.6003 -0.2665 0.0471 0.070 Uiso 1 1 calc R . . . .
H75B H 0.5675 -0.2606 -0.0287 0.070 Uiso 1 1 calc R . . . .
C76 C 0.7608(14) -0.3882(11) 0.0590(6) 0.102(6) Uani 1 1 d . . . . .
H76A H 0.7804 -0.4498 0.0722 0.153 Uiso 1 1 calc GR . . . .
H76B H 0.7318 -0.3686 0.1004 0.153 Uiso 1 1 calc GR . . . .
H76C H 0.8245 -0.3610 0.0378 0.153 Uiso 1 1 calc GR . . . .
C77 C 0.5865(11) -0.4258(10) 0.0267(6) 0.079(4) Uani 1 1 d . . . . .
H77A H 0.5531 -0.4264 0.0742 0.095 Uiso 1 1 calc R . . . .
H77B H 0.5302 -0.4038 -0.0059 0.095 Uiso 1 1 calc R . . . .
C78 C 0.6298(13) -0.5112(12) 0.0237(7) 0.100(6) Uani 1 1 d . . . . .
H78A H 0.5721 -0.5480 0.0368 0.120 Uiso 1 1 calc R . . . .
H78B H 0.6850 -0.5341 0.0570 0.120 Uiso 1 1 calc R . . . .
C79 C 0.7614(11) -0.5863(8) -0.0412(8) 0.088(5) Uani 1 1 d . . . . .
H79A H 0.7975 -0.5887 -0.0870 0.133 Uiso 1 1 calc GR . . . .
H79B H 0.7274 -0.6377 -0.0207 0.133 Uiso 1 1 calc GR . . . .
H79C H 0.8140 -0.5822 -0.0109 0.133 Uiso 1 1 calc GR . . . .
C80 C 0.5932(9) -0.5149(8) -0.0929(6) 0.064(3) Uani 1 1 d . . . . .
H80A H 0.5548 -0.5641 -0.0695 0.077 Uiso 1 1 calc R . . . .
H80B H 0.5408 -0.4630 -0.0971 0.077 Uiso 1 1 calc R . . . .
C81 C 0.6368(8) -0.5224(6) -0.1628(6) 0.050(3) Uani 1 1 d . . . . .
C82 C 0.6328(12) -0.5963(8) -0.1855(9) 0.076(4) Uani 1 1 d . . . . .
H82 H 0.5975 -0.6404 -0.1548 0.091 Uiso 1 1 calc R . . . .
C83 C 0.6767(13) -0.6078(7) -0.2490(9) 0.079(4) Uani 1 1 d . . . . .
C84 C 0.6715(17) -0.6870(9) -0.2773(12) 0.133(8) Uani 1 1 d . . . . .
H84A H 0.6380 -0.7301 -0.2407 0.200 Uiso 1 1 calc GR . . . .
H84B H 0.7441 -0.7106 -0.2913 0.200 Uiso 1 1 calc GR . . . .
H84C H 0.6290 -0.6698 -0.3175 0.200 Uiso 1 1 calc GR . . . .
C85 C 0.7347(11) -0.5420(8) -0.2966(8) 0.071(4) Uani 1 1 d . . . . .
C86 C 0.7843(16) -0.5448(13) -0.3724(11) 0.135(8) Uani 1 1 d . . . . .
H86A H 0.7269 -0.5310 -0.4036 0.202 Uiso 1 1 calc GR . . . .
H86B H 0.8214 -0.6017 -0.3717 0.202 Uiso 1 1 calc GR . . . .
H86C H 0.8352 -0.5034 -0.3889 0.202 Uiso 1 1 calc GR . . . .
C87 C 0.7373(9) -0.4671(6) -0.2751(6) 0.051(3) Uani 1 1 d . . . . .
H87 H 0.7719 -0.4228 -0.3061 0.061 Uiso 1 1 calc R . . . .
C88 C 0.6914(7) -0.4555(5) -0.2105(5) 0.036(2) Uani 1 1 d . . . . .
C89 C 0.8630(7) -0.2388(5) -0.3697(4) 0.0297(18) Uani 1 1 d . . . . .
C90 C 0.8515(8) -0.2932(6) -0.4110(5) 0.046(2) Uani 1 1 d . . . . .
H90 H 0.7836 -0.3110 -0.4097 0.055 Uiso 1 1 calc R . . . .
C91 C 0.9397(10) -0.3226(7) -0.4553(7) 0.062(3) Uani 1 1 d . . . . .
C92 C 0.9198(14) -0.3766(10) -0.5024(9) 0.099(5) Uani 1 1 d . . . . .
H92A H 0.9129 -0.3409 -0.5498 0.149 Uiso 1 1 calc GR . . . .
H92B H 0.8538 -0.4020 -0.4848 0.149 Uiso 1 1 calc GR . . . .
H92C H 0.9801 -0.4216 -0.5028 0.149 Uiso 1 1 calc GR . . . .
C93 C 1.0414(10) -0.2989(7) -0.4563(7) 0.059(3) Uani 1 1 d . . . . .
C94 C 1.1395(11) -0.3295(9) -0.5025(7) 0.079(4) Uani 1 1 d . . . . .
H94A H 1.1983 -0.2970 -0.5039 0.119 Uiso 1 1 calc GR . . . .
H94B H 1.1194 -0.3210 -0.5497 0.119 Uiso 1 1 calc GR . . . .
H94C H 1.1625 -0.3899 -0.4829 0.119 Uiso 1 1 calc GR . . . .
C95 C 1.0543(8) -0.2451(6) -0.4139(5) 0.041(2) Uani 1 1 d . . . . .
H95 H 1.1230 -0.2295 -0.4138 0.049 Uiso 1 1 calc R . . . .
C96 C 0.9661(7) -0.2140(6) -0.3713(4) 0.036(2) Uani 1 1 d . . . . .
C97 C 0.9807(8) -0.1517(7) -0.3316(5) 0.044(2) Uani 1 1 d . . . . .
H97A H 1.0580 -0.1478 -0.3327 0.052 Uiso 1 1 calc R . . . .
H97B H 0.9525 -0.1716 -0.2824 0.052 Uiso 1 1 calc R . . . .
C98 C 0.9676(8) -0.0322(7) -0.4363(5) 0.052(3) Uani 1 1 d . . . . .
H98A H 0.9512 -0.0669 -0.4654 0.078 Uiso 1 1 calc GR . . . .
H98B H 1.0454 -0.0346 -0.4376 0.078 Uiso 1 1 calc GR . . . .
H98C H 0.9359 0.0266 -0.4541 0.078 Uiso 1 1 calc GR . . . .
C99 C 0.9376(9) -0.0052(8) -0.3194(6) 0.058(3) Uani 1 1 d . . . . .
H99A H 0.9215 -0.0327 -0.2695 0.070 Uiso 1 1 calc R . . . .
H99B H 1.0131 0.0060 -0.3265 0.070 Uiso 1 1 calc R . . . .
C100 C 0.8638(9) 0.0787(7) -0.3395(6) 0.057(3) Uani 1 1 d . . . . .
H10C H 0.8690 0.1135 -0.3071 0.068 Uiso 1 1 calc R . . . .
H10D H 0.8877 0.1104 -0.3870 0.068 Uiso 1 1 calc R . . . .
C101 C 0.6922(11) 0.1375(6) -0.3873(6) 0.057(3) Uani 1 1 d . . . . .
H10E H 0.7209 0.1375 -0.4350 0.086 Uiso 1 1 calc GR . . . .
H10F H 0.7017 0.1910 -0.3779 0.086 Uiso 1 1 calc GR . . . .
H10G H 0.6158 0.1314 -0.3814 0.086 Uiso 1 1 calc GR . . . .
C102 C 0.6971(8) 0.0568(6) -0.2627(5) 0.037(2) Uani 1 1 d . . . . .
H10H H 0.7341 0.0070 -0.2307 0.045 Uiso 1 1 calc R . . . .
H10I H 0.7040 0.1079 -0.2475 0.045 Uiso 1 1 calc R . . . .
C103 C 0.5812(8) 0.0472(5) -0.2591(5) 0.037(2) Uani 1 1 d . . . . .
C104 C 0.4976(10) 0.1100(6) -0.2431(5) 0.052(3) Uani 1 1 d . . . . .
H104 H 0.5173 0.1593 -0.2348 0.062 Uiso 1 1 calc R . . . .
C105 C 0.3870(10) 0.1026(8) -0.2390(6) 0.057(3) Uani 1 1 d . . . . .
C106 C 0.3023(14) 0.1716(10) -0.2179(10) 0.100(6) Uani 1 1 d . . . . .
H10J H 0.2557 0.1969 -0.2556 0.150 Uiso 1 1 calc GR . . . .
H10K H 0.3384 0.2156 -0.2093 0.150 Uiso 1 1 calc GR . . . .
H10L H 0.2592 0.1461 -0.1755 0.150 Uiso 1 1 calc GR . . . .
C107 C 0.3553(8) 0.0318(7) -0.2567(5) 0.045(2) Uani 1 1 d . . . . .
C108 C 0.2375(10) 0.0178(9) -0.2518(8) 0.075(4) Uani 1 1 d . . . . .
H10M H 0.2084 0.0049 -0.2030 0.113 Uiso 1 1 calc GR . . . .
H10N H 0.2327 -0.0298 -0.2714 0.113 Uiso 1 1 calc GR . . . .
H10O H 0.1963 0.0691 -0.2780 0.113 Uiso 1 1 calc GR . . . .
C109 C 0.4379(8) -0.0298(5) -0.2753(4) 0.037(2) Uani 1 1 d . . . . .
H109 H 0.4180 -0.0755 -0.2891 0.044 Uiso 1 1 calc R . . . .
C110 C 0.5487(7) -0.0257(5) -0.2742(4) 0.0289(17) Uani 1 1 d . . . . .
C111 C 0.5431(8) -0.2994(5) -0.3728(5) 0.037(2) Uani 1 1 d . . . . .
C112 C 0.5845(8) -0.2448(6) -0.4346(5) 0.041(2) Uani 1 1 d . . . . .
H112 H 0.5985 -0.1905 -0.4334 0.049 Uiso 1 1 calc R . . . .
C113 C 0.6059(12) -0.2693(7) -0.4991(6) 0.065(4) Uani 1 1 d . . . . .
C114 C 0.6550(15) -0.2093(9) -0.5631(6) 0.089(5) Uani 1 1 d . . . . .
H11D H 0.6069 -0.1951 -0.6003 0.133 Uiso 1 1 calc GR . . . .
H11E H 0.7243 -0.2368 -0.5789 0.133 Uiso 1 1 calc GR . . . .
H11F H 0.6652 -0.1574 -0.5513 0.133 Uiso 1 1 calc GR . . . .
C115 C 0.579(2) -0.3474(10) -0.5008(8) 0.116(8) Uani 1 1 d . . . . .
C116 C 0.602(2) -0.3781(15) -0.5691(10) 0.162(9) Uani 1 1 d . U . . .
H11G H 0.5764 -0.3321 -0.6081 0.242 Uiso 1 1 calc GR . . . .
H11H H 0.5641 -0.4271 -0.5640 0.242 Uiso 1 1 calc GR . . . .
H11I H 0.6790 -0.3943 -0.5779 0.242 Uiso 1 1 calc GR . . . .
C117 C 0.5383(16) -0.4017(9) -0.4402(8) 0.105(6) Uani 1 1 d . . . . .
H117 H 0.5249 -0.4559 -0.4421 0.126 Uiso 1 1 calc R . . . .
C118 C 0.5154(12) -0.3788(7) -0.3752(6) 0.062(4) Uani 1 1 d . . . . .
C119 C 0.4642(11) -0.4356(7) -0.3087(7) 0.062(4) Uani 1 1 d . . . . .
H11J H 0.4530 -0.4891 -0.3185 0.075 Uiso 1 1 calc R . . . .
H11K H 0.5143 -0.4501 -0.2719 0.075 Uiso 1 1 calc R . . . .
C120 C 0.2786(12) -0.3797(9) -0.3356(9) 0.086(5) Uani 1 1 d . U . . .
H12E H 0.2104 -0.3515 -0.3189 0.130 Uiso 1 1 calc GR . . . .
H12F H 0.2676 -0.4343 -0.3422 0.130 Uiso 1 1 calc GR . . . .
H12G H 0.3056 -0.3440 -0.3799 0.130 Uiso 1 1 calc GR . . . .
C121 C 0.3164(10) -0.4481(7) -0.2125(8) 0.083(5) Uani 1 1 d . . . . .
H12H H 0.3750 -0.4682 -0.1815 0.100 Uiso 1 1 calc R . . . .
H12I H 0.2910 -0.4984 -0.2199 0.100 Uiso 1 1 calc R . . . .
C122 C 0.2230(10) -0.3970(8) -0.1771(8) 0.080(4) Uani 1 1 d . U . . .
H12J H 0.1611 -0.3825 -0.2056 0.095 Uiso 1 1 calc R . . . .
H12K H 0.2002 -0.4324 -0.1308 0.095 Uiso 1 1 calc R . . . .
C124 C 0.3046(9) -0.3339(8) -0.1014(6) 0.074(4) Uani 1 1 d . U . . .
H12L H 0.3673 -0.3780 -0.1010 0.089 Uiso 1 1 calc R . . . .
H12M H 0.2516 -0.3570 -0.0630 0.089 Uiso 1 1 calc R . . . .
C125 C 0.3405(9) -0.2566(8) -0.0870(6) 0.065(4) Uani 1 1 d . . . . .
C126 C 0.2963(13) -0.2262(13) -0.0272(8) 0.109(8) Uani 1 1 d . . . . .
H126 H 0.2422 -0.2544 0.0032 0.131 Uiso 1 1 calc R . . . .
C127 C 0.329(2) -0.1579(13) -0.0120(8) 0.123(9) Uani 1 1 d . . . . .
C128 C 0.270(2) -0.1327(13) 0.0519(10) 0.156(9) Uani 1 1 d . U . . .
H12N H 0.2137 -0.1687 0.0715 0.234 Uiso 1 1 calc GR . . . .
H12O H 0.2383 -0.0732 0.0386 0.234 Uiso 1 1 calc GR . . . .
H12P H 0.3208 -0.1398 0.0867 0.234 Uiso 1 1 calc GR . . . .
C129 C 0.4074(14) -0.1180(9) -0.0575(6) 0.091(5) Uani 1 1 d . . . . .
C130 C 0.449(2) -0.0398(10) -0.0445(7) 0.136(9) Uani 1 1 d . . . . .
H13A H 0.4863 -0.0576 -0.0018 0.204 Uiso 1 1 calc GR . . . .
H13B H 0.3887 0.0036 -0.0395 0.204 Uiso 1 1 calc GR . . . .
H13C H 0.4992 -0.0164 -0.0839 0.204 Uiso 1 1 calc GR . . . .
C131 C 0.4530(11) -0.1471(7) -0.1163(5) 0.060(3) Uani 1 1 d . . . . .
H131 H 0.5066 -0.1181 -0.1464 0.071 Uiso 1 1 calc R . . . .
C132 C 0.4230(8) -0.2153(7) -0.1314(5) 0.046(3) Uani 1 1 d . . . . .
O1W O -0.0395(13) 0.2820(14) 0.4716(10) 0.182(7) Uani 1 1 d . U . . .
O2W O 0.033(2) 0.2634(12) 0.6233(9) 0.219(9) Uani 1 1 d . U . . .
O3W O 0.0474(19) -0.5337(16) -0.2174(18) 0.128(9) Uani 0.5 1 d . U P . .
O4W O -0.021(4) -0.737(3) -0.171(2) 0.211(15) Uani 0.5 1 d . U P . .


_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 Zn1 3.4724(9) . ?
Dy1 Zn2 3.5011(13) . ?
Dy1 Zn3 3.4734(11) . ?
Dy1 O1 2.271(5) . ?
Dy1 O2 2.278(5) . ?
Dy1 O3 2.248(5) . ?
Dy1 O4 2.291(6) . ?
Dy1 O5 2.250(5) . ?
Dy1 O6 2.303(6) . ?
Zn1 Cl1 2.233(3) . ?
Zn1 O1 2.078(5) . ?
Zn1 O2 2.107(5) . ?
Zn1 N3 2.138(10) . ?
Zn1 N4 2.184(11) . ?
Zn2 Cl2 2.250(3) . ?
Zn2 O3 2.092(6) . ?
Zn2 O4 2.068(6) . ?
Zn2 N1 2.166(10) . ?
Zn2 N2 2.194(9) . ?
Zn3 Cl3 2.209(3) . ?
Zn3 O5 2.186(6) . ?
Zn3 O6 2.036(6) . ?
Zn3 N5 2.127(11) . ?
Zn3 N6 2.251(10) . ?
O1 C1 1.347(10) . ?
O2 C20 1.366(10) . ?
O3 C21 1.346(10) . ?
O4 C43 1.359(11) . ?
O5 C44 1.363(10) . ?
O6 C64 1.353(11) . ?
N1 C30 1.517(17) . ?
N1 C31 1.496(14) . ?
N1 C32 1.523(13) . ?
N2 C33 1.489(15) . ?
N2 C34 1.490(14) . ?
N2 C35 1.481(14) . ?
N3 C9 1.41(2) . ?
N3 C65 1.492(13) . ?
N3 C123 1.489(6) . ?
N4 C10 1.518(6) . ?
N4 C11 1.37(2) . ?
N4 C12 1.516(16) . ?
N5 C52 1.478(19) . ?
N5 C53 1.439(18) . ?
N5 C54 1.50(2) . ?
N6 C55 1.52(2) . ?
N6 C56 1.491(17) . ?
N6 C57 1.519(17) . ?
C1 C2 1.361(13) . ?
C1 C8 1.418(12) . ?
C2 C3 1.40(2) . ?
C3 C4 1.51(2) . ?
C3 C5 1.39(3) . ?
C5 C6 1.56(2) . ?
C5 C7 1.34(2) . ?
C7 C8 1.369(16) . ?
C8 C65 1.448(16) . ?
C10 C123 1.414(6) . ?
C12 C13 1.48(2) . ?
C13 C14 1.390(18) . ?
C13 C20 1.403(16) . ?
C14 C15 1.31(2) . ?
C15 C16 1.61(2) . ?
C15 C17 1.42(2) . ?
C17 C18 1.46(2) . ?
C17 C19 1.474(17) . ?
C19 C20 1.382(16) . ?
C21 C23 1.392(14) . ?
C21 C29 1.396(17) . ?
C23 C24 1.391(17) . ?
C24 C25 1.52(2) . ?
C24 C26 1.35(2) . ?
C26 C27 1.55(2) . ?
C26 C28 1.43(2) . ?
C28 C29 1.355(19) . ?
C29 C30 1.481(17) . ?
C32 C33 1.490(17) . ?
C35 C36 1.469(16) . ?
C36 C37 1.418(16) . ?
C36 C43 1.411(13) . ?
C37 C38 1.359(19) . ?
C38 C39 1.534(17) . ?
C38 C40 1.441(18) . ?
C40 C41 1.488(18) . ?
C40 C42 1.388(14) . ?
C42 C43 1.376(15) . ?
C44 C45 1.393(15) . ?
C44 C51 1.395(14) . ?
C45 C46 1.428(16) . ?
C46 C47 1.48(2) . ?
C46 C48 1.39(2) . ?
C48 C49 1.469(17) . ?
C48 C50 1.395(19) . ?
C50 C51 1.414(16) . ?
C51 C52 1.445(18) . ?
C54 C55 1.43(3) . ?
C57 C58 1.511(18) . ?
C58 C59 1.374(17) . ?
C58 C64 1.391(14) . ?
C59 C66 1.42(2) . ?
C60 C66 1.518(17) . ?
C61 C62 1.466(19) . ?
C61 C63 1.424(15) . ?
C61 C66 1.383(19) . ?
C63 C64 1.416(15) . ?
Dy2 Zn4 3.4899(10) . ?
Dy2 Zn5 3.4752(8) . ?
Dy2 Zn6 3.4947(13) . ?
Dy2 O7 2.277(5) . ?
Dy2 O8 2.284(5) . ?
Dy2 O9 2.311(5) . ?
Dy2 O10 2.255(5) . ?
Dy2 O11 2.291(6) . ?
Dy2 O12 2.242(5) . ?
Zn4 Cl4 2.236(3) . ?
Zn4 O7 2.131(5) . ?
Zn4 O8 2.066(5) . ?
Zn4 N7 2.177(9) . ?
Zn4 N8 2.211(9) . ?
Zn5 Cl5 2.225(2) . ?
Zn5 O9 2.019(5) . ?
Zn5 O10 2.194(5) . ?
Zn5 N9 2.255(7) . ?
Zn5 N10 2.120(7) . ?
Zn6 Cl6 2.249(3) . ?
Zn6 O11 2.043(6) . ?
Zn6 O12 2.085(6) . ?
Zn6 N11 2.177(9) . ?
Zn6 N12 2.178(10) . ?
O7 C67 1.329(10) . ?
O8 C88 1.331(10) . ?
O9 C110 1.360(10) . ?
O10 C89 1.347(10) . ?
O11 C132 1.381(12) . ?
O12 C111 1.354(10) . ?
N7 C75 1.483(15) . ?
N7 C76 1.490(17) . ?
N7 C77 1.549(16) . ?
N8 C78 1.476(18) . ?
N8 C79 1.450(17) . ?
N8 C80 1.473(14) . ?
N9 C100 1.450(13) . ?
N9 C101 1.469(13) . ?
N9 C102 1.513(11) . ?
N10 C97 1.483(13) . ?
N10 C98 1.460(11) . ?
N10 C99 1.507(12) . ?
N11 C0AA 1.483(16) . ?
N11 C122 1.476(17) . ?
N11 C124 1.469(17) . ?
N12 C119 1.469(18) . ?
N12 C120 1.487(15) . ?
N12 C121 1.498(16) . ?
C67 C68 1.408(13) . ?
C67 C74 1.424(13) . ?
C68 C69 1.396(12) . ?
C69 C70 1.521(17) . ?
C69 C71 1.377(16) . ?
C71 C72 1.547(15) . ?
C71 C73 1.366(18) . ?
C73 C74 1.370(16) . ?
C74 C75 1.491(16) . ?
C77 C78 1.42(2) . ?
C80 C81 1.439(17) . ?
C81 C82 1.394(17) . ?
C81 C88 1.426(12) . ?
C82 C83 1.34(2) . ?
C83 C84 1.541(18) . ?
C83 C85 1.44(2) . ?
C85 C86 1.55(2) . ?
C85 C87 1.393(14) . ?
C87 C88 1.370(14) . ?
C89 C90 1.380(13) . ?
C89 C96 1.397(12) . ?
C90 C91 1.413(15) . ?
C91 C92 1.498(17) . ?
C91 C93 1.375(18) . ?
C93 C94 1.524(15) . ?
C93 C95 1.395(16) . ?
C95 C96 1.405(12) . ?
C96 C97 1.475(13) . ?
C99 C100 1.501(16) . ?
C102 C103 1.466(13) . ?
C103 C104 1.402(13) . ?
C103 C110 1.418(11) . ?
C104 C105 1.390(17) . ?
C105 C106 1.514(16) . ?
C105 C107 1.407(16) . ?
C107 C108 1.505(16) . ?
C107 C109 1.400(13) . ?
C109 C110 1.393(13) . ?
C111 C112 1.388(12) . ?
C111 C118 1.396(12) . ?
C112 C113 1.407(14) . ?
C113 C114 1.493(17) . ?
C113 C115 1.365(17) . ?
C115 C116 1.53(2) . ?
C115 C117 1.37(2) . ?
C117 C118 1.407(19) . ?
C118 C119 1.510(16) . ?
C121 C122 1.52(2) . ?
C124 C125 1.50(2) . ?
C125 C126 1.41(2) . ?
C125 C132 1.391(13) . ?
C126 C127 1.35(3) . ?
C127 C128 1.49(2) . ?
C127 C129 1.35(2) . ?
C129 C130 1.54(2) . ?
C129 C131 1.385(15) . ?
C131 C132 1.334(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
Zn1 Dy1 Zn2 110.06(3) . . ?
Zn1 Dy1 Zn3 130.11(3) . . ?
Zn3 Dy1 Zn2 119.58(3) . . ?
O1 Dy1 Zn1 35.16(14) . . ?
O1 Dy1 Zn2 93.45(16) . . ?
O1 Dy1 Zn3 138.31(17) . . ?
O1 Dy1 O2 70.88(19) . . ?
O1 Dy1 O4 93.6(2) . . ?
O1 Dy1 O6 164.4(2) . . ?
O2 Dy1 Zn1 35.94(13) . . ?
O2 Dy1 Zn2 124.95(15) . . ?
O2 Dy1 Zn3 104.08(14) . . ?
O2 Dy1 O4 92.5(2) . . ?
O2 Dy1 O6 96.4(2) . . ?
O3 Dy1 Zn1 122.65(15) . . ?
O3 Dy1 Zn2 34.73(16) . . ?
O3 Dy1 Zn3 101.99(15) . . ?
O3 Dy1 O1 91.1(2) . . ?
O3 Dy1 O2 153.8(2) . . ?
O3 Dy1 O4 69.2(2) . . ?
O3 Dy1 O5 96.2(2) . . ?
O3 Dy1 O6 103.8(2) . . ?
O4 Dy1 Zn1 90.76(13) . . ?
O4 Dy1 Zn2 34.45(15) . . ?
O4 Dy1 Zn3 128.10(16) . . ?
O4 Dy1 O6 96.1(2) . . ?
O5 Dy1 Zn1 110.13(14) . . ?
O5 Dy1 Zn2 129.19(14) . . ?
O5 Dy1 Zn3 37.82(15) . . ?
O5 Dy1 O1 102.0(2) . . ?
O5 Dy1 O2 105.8(2) . . ?
O5 Dy1 O4 158.96(18) . . ?
O5 Dy1 O6 72.1(2) . . ?
O6 Dy1 Zn1 132.21(15) . . ?
O6 Dy1 Zn2 101.46(16) . . ?
O6 Dy1 Zn3 34.25(15) . . ?
Cl1 Zn1 Dy1 115.04(8) . . ?
O1 Zn1 Dy1 39.00(15) . . ?
O1 Zn1 Cl1 106.7(2) . . ?
O1 Zn1 O2 78.1(2) . . ?
O1 Zn1 N3 90.3(3) . . ?
O1 Zn1 N4 141.6(4) . . ?
O2 Zn1 Dy1 39.39(14) . . ?
O2 Zn1 Cl1 106.57(19) . . ?
O2 Zn1 N3 143.1(3) . . ?
O2 Zn1 N4 91.1(3) . . ?
N3 Zn1 Dy1 118.8(2) . . ?
N3 Zn1 Cl1 110.3(3) . . ?
N3 Zn1 N4 76.4(4) . . ?
N4 Zn1 Dy1 118.8(3) . . ?
N4 Zn1 Cl1 111.7(3) . . ?
Cl2 Zn2 Dy1 116.00(8) . . ?
O3 Zn2 Dy1 37.76(15) . . ?
O3 Zn2 Cl2 102.68(18) . . ?
O3 Zn2 N1 88.5(3) . . ?
O3 Zn2 N2 153.9(3) . . ?
O4 Zn2 Dy1 38.81(16) . . ?
O4 Zn2 Cl2 119.2(2) . . ?
O4 Zn2 O3 76.6(2) . . ?
O4 Zn2 N1 133.7(3) . . ?
O4 Zn2 N2 91.2(3) . . ?
N1 Zn2 Dy1 115.3(3) . . ?
N1 Zn2 Cl2 106.7(2) . . ?
N1 Zn2 N2 83.4(4) . . ?
N2 Zn2 Dy1 126.6(2) . . ?
N2 Zn2 Cl2 103.4(2) . . ?
Cl3 Zn3 Dy1 115.03(11) . . ?
Cl3 Zn3 N6 102.4(3) . . ?
O5 Zn3 Dy1 39.14(15) . . ?
O5 Zn3 Cl3 106.84(18) . . ?
O5 Zn3 N6 150.7(3) . . ?
O6 Zn3 Dy1 39.55(16) . . ?
O6 Zn3 Cl3 112.4(2) . . ?
O6 Zn3 O5 78.7(2) . . ?
O6 Zn3 N5 134.1(4) . . ?
O6 Zn3 N6 90.9(3) . . ?
N5 Zn3 Dy1 115.1(4) . . ?
N5 Zn3 Cl3 113.4(4) . . ?
N5 Zn3 O5 87.1(4) . . ?
N5 Zn3 N6 80.7(5) . . ?
N6 Zn3 Dy1 125.6(3) . . ?
Zn1 O1 Dy1 105.8(2) . . ?
C1 O1 Dy1 134.7(5) . . ?
C1 O1 Zn1 118.8(5) . . ?
Zn1 O2 Dy1 104.7(2) . . ?
C20 O2 Dy1 142.5(5) . . ?
C20 O2 Zn1 112.1(4) . . ?
Zn2 O3 Dy1 107.5(2) . . ?
C21 O3 Dy1 136.1(6) . . ?
C21 O3 Zn2 116.4(5) . . ?
Zn2 O4 Dy1 106.7(2) . . ?
C43 O4 Dy1 130.2(6) . . ?
C43 O4 Zn2 122.3(5) . . ?
Zn3 O5 Dy1 103.0(2) . . ?
C44 O5 Dy1 142.7(5) . . ?
C44 O5 Zn3 114.3(5) . . ?
Zn3 O6 Dy1 106.2(3) . . ?
C64 O6 Dy1 136.3(6) . . ?
C64 O6 Zn3 116.3(5) . . ?
C30 N1 Zn2 113.1(6) . . ?
C30 N1 C32 109.7(9) . . ?
C31 N1 Zn2 107.8(9) . . ?
C31 N1 C30 114.6(11) . . ?
C31 N1 C32 108.7(9) . . ?
C32 N1 Zn2 102.2(7) . . ?
C33 N2 Zn2 106.9(7) . . ?
C33 N2 C34 109.3(9) . . ?
C34 N2 Zn2 112.3(6) . . ?
C35 N2 Zn2 109.6(6) . . ?
C35 N2 C33 110.3(8) . . ?
C35 N2 C34 108.5(10) . . ?
C9 N3 Zn1 113.4(8) . . ?
C9 N3 C65 112.8(13) . . ?
C9 N3 C123 92.2(11) . . ?
C65 N3 Zn1 109.4(7) . . ?
C123 N3 Zn1 121.2(10) . . ?
C123 N3 C65 106.9(11) . . ?
C10 N4 Zn1 100.6(8) . . ?
C11 N4 Zn1 112.6(11) . . ?
C11 N4 C10 111.1(13) . . ?
C11 N4 C12 108.5(13) . . ?
C12 N4 Zn1 109.5(6) . . ?
C12 N4 C10 114.4(12) . . ?
C52 N5 Zn3 113.5(8) . . ?
C52 N5 C54 106.6(14) . . ?
C53 N5 Zn3 110.4(11) . . ?
C53 N5 C52 109.1(12) . . ?
C53 N5 C54 109.1(13) . . ?
C54 N5 Zn3 108.0(10) . . ?
C55 N6 Zn3 104.6(10) . . ?
C55 N6 C57 110.1(13) . . ?
C56 N6 Zn3 113.1(10) . . ?
C56 N6 C55 110.5(12) . . ?
C56 N6 C57 111.3(11) . . ?
C57 N6 Zn3 107.0(6) . . ?
O1 C1 C2 121.7(9) . . ?
O1 C1 C8 119.8(8) . . ?
C2 C1 C8 118.4(9) . . ?
C1 C2 C3 121.5(13) . . ?
C2 C3 C4 123(2) . . ?
C5 C3 C2 119.5(14) . . ?
C5 C3 C4 116.9(18) . . ?
C3 C5 C6 117(2) . . ?
C7 C5 C3 117.9(13) . . ?
C7 C5 C6 125(2) . . ?
C5 C7 C8 124.7(14) . . ?
C1 C8 C65 119.5(9) . . ?
C7 C8 C1 117.9(11) . . ?
C7 C8 C65 122.6(12) . . ?
C123 C10 N4 120.3(14) . . ?
C13 C12 N4 115.3(13) . . ?
C14 C13 C12 116.6(14) . . ?
C14 C13 C20 123.1(16) . . ?
C20 C13 C12 120.1(10) . . ?
C15 C14 C13 117.7(16) . . ?
C14 C15 C16 116.5(18) . . ?
C14 C15 C17 126.0(15) . . ?
C17 C15 C16 117.4(19) . . ?
C15 C17 C18 125.4(18) . . ?
C15 C17 C19 114.5(14) . . ?
C18 C17 C19 119.7(18) . . ?
C20 C19 C17 120.4(13) . . ?
O2 C20 C13 119.3(10) . . ?
O2 C20 C19 122.5(10) . . ?
C19 C20 C13 118.1(10) . . ?
O3 C21 C23 120.4(10) . . ?
O3 C21 C29 119.4(9) . . ?
C23 C21 C29 120.2(10) . . ?
C24 C23 C21 122.7(13) . . ?
C23 C24 C25 120.7(14) . . ?
C26 C24 C23 117.5(13) . . ?
C26 C24 C25 121.5(14) . . ?
C24 C26 C27 120.9(16) . . ?
C24 C26 C28 119.4(13) . . ?
C28 C26 C27 119.7(19) . . ?
C29 C28 C26 123.7(16) . . ?
C21 C29 C30 121.1(10) . . ?
C28 C29 C21 116.3(13) . . ?
C28 C29 C30 122.5(13) . . ?
C29 C30 N1 108.8(12) . . ?
C33 C32 N1 111.3(9) . . ?
N2 C33 C32 110.9(8) . . ?
C36 C35 N2 115.2(7) . . ?
C37 C36 C35 121.9(10) . . ?
C43 C36 C35 122.0(9) . . ?
C43 C36 C37 116.0(11) . . ?
C38 C37 C36 125.3(11) . . ?
C37 C38 C39 121.9(13) . . ?
C37 C38 C40 117.7(11) . . ?
C40 C38 C39 120.4(14) . . ?
C38 C40 C41 122.4(11) . . ?
C42 C40 C38 117.4(12) . . ?
C42 C40 C41 120.1(11) . . ?
C43 C42 C40 124.1(10) . . ?
O4 C43 C36 119.5(10) . . ?
O4 C43 C42 120.9(8) . . ?
C42 C43 C36 119.6(9) . . ?
O5 C44 C45 121.5(9) . . ?
O5 C44 C51 119.5(9) . . ?
C45 C44 C51 118.8(9) . . ?
C44 C45 C46 122.3(12) . . ?
C45 C46 C47 119.0(15) . . ?
C48 C46 C45 119.1(14) . . ?
C48 C46 C47 121.8(13) . . ?
C46 C48 C49 122.5(14) . . ?
C46 C48 C50 117.7(11) . . ?
C50 C48 C49 119.5(13) . . ?
C48 C50 C51 123.7(11) . . ?
C44 C51 C50 118.3(11) . . ?
C44 C51 C52 118.3(10) . . ?
C50 C51 C52 123.4(11) . . ?
C51 C52 N5 111.1(12) . . ?
C55 C54 N5 108.4(16) . . ?
C54 C55 N6 114.6(14) . . ?
C58 C57 N6 108.3(11) . . ?
C59 C58 C57 121.6(11) . . ?
C59 C58 C64 119.4(12) . . ?
C64 C58 C57 119.0(10) . . ?
C58 C59 C66 123.4(12) . . ?
C63 C61 C62 118.3(12) . . ?
C66 C61 C62 122.3(12) . . ?
C66 C61 C63 119.2(13) . . ?
C64 C63 C61 121.7(11) . . ?
O6 C64 C58 122.2(10) . . ?
O6 C64 C63 119.4(9) . . ?
C58 C64 C63 118.4(9) . . ?
C8 C65 N3 110.6(10) . . ?
C59 C66 C60 119.4(13) . . ?
C61 C66 C59 117.7(11) . . ?
C61 C66 C60 122.8(15) . . ?
C10 C123 N3 95.7(12) . . ?
Zn4 Dy2 Zn6 109.77(3) . . ?
Zn5 Dy2 Zn4 130.11(3) . . ?
Zn5 Dy2 Zn6 119.73(2) . . ?
O7 Dy2 Zn4 36.22(14) . . ?
O7 Dy2 Zn5 103.26(14) . . ?
O7 Dy2 Zn6 124.94(15) . . ?
O7 Dy2 O8 70.59(19) . . ?
O7 Dy2 O9 97.24(19) . . ?
O7 Dy2 O11 93.1(2) . . ?
O8 Dy2 Zn4 34.57(14) . . ?
O8 Dy2 Zn5 139.56(15) . . ?
O8 Dy2 Zn6 93.16(15) . . ?
O8 Dy2 O9 165.63(19) . . ?
O8 Dy2 O11 93.5(2) . . ?
O9 Dy2 Zn4 133.39(14) . . ?
O9 Dy2 Zn5 33.84(13) . . ?
O9 Dy2 Zn6 100.28(14) . . ?
O10 Dy2 Zn4 110.35(14) . . ?
O10 Dy2 Zn5 38.02(14) . . ?
O10 Dy2 Zn6 129.80(15) . . ?
O10 Dy2 O7 105.3(2) . . ?
O10 Dy2 O8 103.3(2) . . ?
O10 Dy2 O9 71.86(19) . . ?
O10 Dy2 O11 158.3(2) . . ?
O11 Dy2 Zn4 91.28(15) . . ?
O11 Dy2 Zn5 126.93(15) . . ?
O11 Dy2 Zn6 33.91(16) . . ?
O11 Dy2 O9 94.8(2) . . ?
O12 Dy2 Zn4 121.33(13) . . ?
O12 Dy2 Zn5 103.66(13) . . ?
O12 Dy2 Zn6 34.64(16) . . ?
O12 Dy2 O7 152.97(19) . . ?
O12 Dy2 O8 90.21(19) . . ?
O12 Dy2 O9 103.74(19) . . ?
O12 Dy2 O10 97.4(2) . . ?
O12 Dy2 O11 68.5(2) . . ?
Cl4 Zn4 Dy2 115.21(8) . . ?
O7 Zn4 Dy2 39.14(14) . . ?
O7 Zn4 Cl4 104.79(19) . . ?
O7 Zn4 N7 89.0(3) . . ?
O7 Zn4 N8 147.8(3) . . ?
O8 Zn4 Dy2 38.84(15) . . ?
O8 Zn4 Cl4 109.2(2) . . ?
O8 Zn4 O7 77.8(2) . . ?
O8 Zn4 N7 138.9(3) . . ?
O8 Zn4 N8 89.8(3) . . ?
N7 Zn4 Dy2 116.0(2) . . ?
N7 Zn4 Cl4 111.8(3) . . ?
N7 Zn4 N8 81.1(4) . . ?
N8 Zn4 Dy2 120.7(2) . . ?
N8 Zn4 Cl4 107.3(3) . . ?
Cl5 Zn5 Dy2 115.15(7) . . ?
Cl5 Zn5 N9 103.3(2) . . ?
O9 Zn5 Dy2 39.61(14) . . ?
O9 Zn5 Cl5 112.69(18) . . ?
O9 Zn5 O10 78.88(19) . . ?
O9 Zn5 N9 90.5(2) . . ?
O9 Zn5 N10 136.3(3) . . ?
O10 Zn5 Dy2 39.27(13) . . ?
O10 Zn5 Cl5 105.11(16) . . ?
O10 Zn5 N9 151.6(2) . . ?
N9 Zn5 Dy2 125.04(19) . . ?
N10 Zn5 Dy2 116.2(2) . . ?
N10 Zn5 Cl5 111.0(2) . . ?
N10 Zn5 O10 88.3(3) . . ?
N10 Zn5 N9 81.3(3) . . ?
Cl6 Zn6 Dy2 115.98(7) . . ?
O11 Zn6 Dy2 38.75(16) . . ?
O11 Zn6 Cl6 120.0(2) . . ?
O11 Zn6 O12 76.4(2) . . ?
O11 Zn6 N11 90.5(4) . . ?
O11 Zn6 N12 134.1(3) . . ?
O12 Zn6 Dy2 37.68(15) . . ?
O12 Zn6 Cl6 102.49(17) . . ?
O12 Zn6 N11 153.5(3) . . ?
O12 Zn6 N12 89.0(3) . . ?
N11 Zn6 Dy2 126.1(3) . . ?
N11 Zn6 Cl6 104.0(3) . . ?
N11 Zn6 N12 83.7(5) . . ?
N12 Zn6 Dy2 116.0(3) . . ?
N12 Zn6 Cl6 105.5(2) . . ?
Zn4 O7 Dy2 104.6(2) . . ?
C67 O7 Dy2 143.2(5) . . ?
C67 O7 Zn4 111.8(5) . . ?
Zn4 O8 Dy2 106.6(2) . . ?
C88 O8 Dy2 133.3(5) . . ?
C88 O8 Zn4 120.0(5) . . ?
Zn5 O9 Dy2 106.5(2) . . ?
C110 O9 Dy2 133.7(4) . . ?
C110 O9 Zn5 119.1(4) . . ?
Zn5 O10 Dy2 102.7(2) . . ?
C89 O10 Dy2 144.4(5) . . ?
C89 O10 Zn5 112.8(4) . . ?
Zn6 O11 Dy2 107.3(3) . . ?
C132 O11 Dy2 128.7(6) . . ?
C132 O11 Zn6 123.3(6) . . ?
Zn6 O12 Dy2 107.7(2) . . ?
C111 O12 Dy2 136.4(5) . . ?
C111 O12 Zn6 115.9(5) . . ?
C75 N7 Zn4 111.7(6) . . ?
C75 N7 C76 108.6(11) . . ?
C75 N7 C77 110.8(10) . . ?
C76 N7 Zn4 111.3(8) . . ?
C76 N7 C77 113.4(10) . . ?
C77 N7 Zn4 100.9(8) . . ?
C78 N8 Zn4 108.0(9) . . ?
C79 N8 Zn4 113.5(7) . . ?
C79 N8 C78 105.8(10) . . ?
C79 N8 C80 112.3(11) . . ?
C80 N8 Zn4 107.7(6) . . ?
C80 N8 C78 109.5(9) . . ?
C100 N9 Zn5 107.5(6) . . ?
C100 N9 C101 110.1(8) . . ?
C100 N9 C102 109.3(8) . . ?
C101 N9 Zn5 113.5(6) . . ?
C101 N9 C102 110.2(8) . . ?
C102 N9 Zn5 106.0(5) . . ?
C97 N10 Zn5 113.2(5) . . ?
C97 N10 C99 107.8(8) . . ?
C98 N10 Zn5 109.7(6) . . ?
C98 N10 C97 110.4(7) . . ?
C98 N10 C99 109.5(8) . . ?
C99 N10 Zn5 106.0(6) . . ?
C0AA N11 Zn6 112.2(6) . . ?
C122 N11 Zn6 107.2(9) . . ?
C122 N11 C0AA 107.5(10) . . ?
C124 N11 Zn6 110.1(6) . . ?
C124 N11 C0AA 109.7(12) . . ?
C124 N11 C122 110.0(9) . . ?
C119 N12 Zn6 112.0(6) . . ?
C119 N12 C120 109.4(12) . . ?
C119 N12 C121 111.4(9) . . ?
C120 N12 Zn6 111.2(7) . . ?
C120 N12 C121 109.8(9) . . ?
C121 N12 Zn6 102.8(9) . . ?
O7 C67 C68 122.1(8) . . ?
O7 C67 C74 120.0(9) . . ?
C68 C67 C74 117.8(8) . . ?
C69 C68 C67 120.8(9) . . ?
C68 C69 C70 118.1(10) . . ?
C71 C69 C68 120.0(11) . . ?
C71 C69 C70 121.9(10) . . ?
C69 C71 C72 119.7(13) . . ?
C73 C71 C69 119.3(10) . . ?
C73 C71 C72 120.7(11) . . ?
C71 C73 C74 123.1(10) . . ?
C67 C74 C75 118.1(10) . . ?
C73 C74 C67 118.9(11) . . ?
C73 C74 C75 122.8(10) . . ?
N7 C75 C74 111.9(9) . . ?
C78 C77 N7 111.2(11) . . ?
C77 C78 N8 109.7(10) . . ?
C81 C80 N8 112.4(9) . . ?
C82 C81 C80 122.0(10) . . ?
C82 C81 C88 117.2(11) . . ?
C88 C81 C80 120.7(9) . . ?
C83 C82 C81 124.0(11) . . ?
C82 C83 C84 125.9(15) . . ?
C82 C83 C85 119.2(10) . . ?
C85 C83 C84 114.9(15) . . ?
C83 C85 C86 124.6(12) . . ?
C87 C85 C83 117.3(12) . . ?
C87 C85 C86 117.9(12) . . ?
C88 C87 C85 123.2(10) . . ?
O8 C88 C81 119.5(9) . . ?
O8 C88 C87 121.4(8) . . ?
C87 C88 C81 119.1(9) . . ?
O10 C89 C90 122.8(8) . . ?
O10 C89 C96 118.9(8) . . ?
C90 C89 C96 118.2(8) . . ?
C89 C90 C91 122.0(9) . . ?
C90 C91 C92 119.3(11) . . ?
C93 C91 C90 119.8(10) . . ?
C93 C91 C92 120.9(11) . . ?
C91 C93 C94 121.9(12) . . ?
C91 C93 C95 118.6(10) . . ?
C95 C93 C94 119.5(12) . . ?
C93 C95 C96 121.7(10) . . ?
C89 C96 C95 119.6(9) . . ?
C89 C96 C97 120.1(8) . . ?
C95 C96 C97 120.2(8) . . ?
C96 C97 N10 110.3(7) . . ?
C100 C99 N10 110.8(9) . . ?
N9 C100 C99 111.8(8) . . ?
C103 C102 N9 111.0(7) . . ?
C104 C103 C102 122.1(8) . . ?
C104 C103 C110 117.0(9) . . ?
C110 C103 C102 120.9(8) . . ?
C105 C104 C103 123.5(9) . . ?
C104 C105 C106 120.0(12) . . ?
C104 C105 C107 119.1(9) . . ?
C107 C105 C106 120.8(12) . . ?
C105 C107 C108 122.5(10) . . ?
C109 C107 C105 117.8(9) . . ?
C109 C107 C108 119.6(10) . . ?
C110 C109 C107 122.9(9) . . ?
O9 C110 C103 118.7(8) . . ?
O9 C110 C109 121.9(7) . . ?
C109 C110 C103 119.4(8) . . ?
O12 C111 C112 120.8(7) . . ?
O12 C111 C118 119.8(8) . . ?
C112 C111 C118 119.3(9) . . ?
C111 C112 C113 122.0(9) . . ?
C112 C113 C114 119.4(10) . . ?
C115 C113 C112 118.2(12) . . ?
C115 C113 C114 122.4(12) . . ?
C113 C115 C116 120.7(16) . . ?
C113 C115 C117 120.3(12) . . ?
C117 C115 C116 118.9(14) . . ?
C115 C117 C118 122.6(11) . . ?
C111 C118 C117 117.3(11) . . ?
C111 C118 C119 119.1(10) . . ?
C117 C118 C119 123.5(10) . . ?
N12 C119 C118 112.7(10) . . ?
N12 C121 C122 111.4(9) . . ?
N11 C122 C121 111.2(9) . . ?
N11 C124 C125 114.8(9) . . ?
C126 C125 C124 121.7(12) . . ?
C132 C125 C124 120.0(11) . . ?
C132 C125 C126 118.2(15) . . ?
C127 C126 C125 123.0(14) . . ?
C126 C127 C128 116(2) . . ?
C126 C127 C129 117.1(15) . . ?
C129 C127 C128 127(2) . . ?
C127 C129 C130 120.6(14) . . ?
C127 C129 C131 121.1(17) . . ?
C131 C129 C130 118.3(14) . . ?
C132 C131 C129 122.5(13) . . ?
O11 C132 C125 120.1(11) . . ?
C131 C132 O11 121.7(8) . . ?
C131 C132 C125 118.1(11) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# 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_2-lambda
_database_code_depnum_ccdc_archive 'CCDC 1559743'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H90 Cl3 N6 O6 Tb Zn3, 1.5(O)'
_chemical_formula_sum            'C66 H93 Cl3 N6 O7.50 Tb Zn3'
_chemical_formula_weight         1551.84
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOTb
_chemical_oxdiff_usercomment     CHNOTb
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -9.1472 9.1891 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.4384(4)
_cell_length_b                   16.3219(5)
_cell_length_c                   19.7909(6)
_cell_angle_alpha                74.076(3)
_cell_angle_beta                 82.733(2)
_cell_angle_gamma                80.874(2)
_cell_volume                     3800.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3680
_cell_measurement_theta_min      4.3270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51050
_exptl_absorpt_correction_type   none
_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    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58530
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.503
_diffrn_reflns_theta_min         3.613
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  70.00   1.00    1.00    --   40.81  77.00  90.00   58
  2  ω     71.00 113.00   1.00    1.00    --   40.81  77.00  90.00   42
  3  ω     83.00 113.00   1.00    1.00    --   40.81  57.00 150.00   30
  4  ω     73.00  99.00   1.00    3.00    --  100.91  61.00  60.00   26
  5  ω    113.00 177.00   1.00    3.00    --  100.91  77.00  60.00   64
  6  ω    117.00 163.00   1.00    3.00    --  100.91  77.00 -60.00   46
  7  ω    147.00 173.00   1.00    3.00    --  100.91  77.00-120.00   26
  8  ω    106.00 173.00   1.00    3.00    --  100.91  77.00-180.00   67
  9  ω    106.00 176.00   1.00    3.00    --  100.91  77.00 -30.00   70
 10  ω     73.00 100.00   1.00    1.00    --   40.81  77.00-180.00   27
 11  ω     68.00  94.00   1.00    3.00    --  100.91  77.00-120.00   26
 12  ω     73.00 100.00   1.00    3.00    --  100.91  61.00-150.00   27
 13  ω     72.00  99.00   1.00    3.00    --  100.91  61.00-180.00   27
 14  ω     68.00  94.00   1.00    3.00    --  100.91  77.00-180.00   26
 15  ω     68.00  96.00   1.00    3.00    --  100.91  77.00-150.00   28
 16  ω     72.00 159.00   1.00    3.00    --  100.91  61.00-120.00   87
 17  ω     68.00 172.00   1.00    3.00    --  100.91  77.00  30.00  104
 18  ω     68.00 176.00   1.00    3.00    --  100.91  77.00 150.00  108
 19  ω     72.00 172.00   1.00    3.00    --  100.91  61.00 120.00  100
 20  ω     68.00 171.00   1.00    3.00    --  100.91  77.00 -90.00  103
 21  ω     72.00 113.00   1.00    3.00    --  100.91  61.00 -30.00   41
 22  ω     72.00  99.00   1.00    3.00    --  100.91  61.00   0.00   27
 23  ω     72.00 129.00   1.00    3.00    --  100.91  61.00  30.00   57
 24  ω     72.00  98.00   1.00    3.00    --  100.91  61.00 150.00   26
 25  ω     68.00 106.00   1.00    3.00    --  100.91  77.00  90.00   38
 26  ω     72.00 109.00   1.00    3.00    --  100.91  61.00  90.00   37
 27  ω     68.00  94.00   1.00    3.00    --  100.91  77.00  60.00   26
 28  ω     68.00  94.00   1.00    3.00    --  100.91  77.00 120.00   26
 29  ω     68.00  99.00   1.00    3.00    --  100.91  77.00   0.00   31
 30  ω     68.00  94.00   1.00    3.00    --  100.91  77.00 -60.00   26
 31  ω     68.00  94.00   1.00    3.00    --  100.91  77.00 -30.00   26
 32  ω      9.00  71.00   1.00    1.00    --   40.81  77.00-180.00   62
 33  ω      8.00 110.00   1.00    1.00    --   40.81  77.00-120.00  102
 34  ω      8.00  99.00   1.00    1.00    --   40.81  77.00 -60.00   91
 35  ω      9.00 117.00   1.00    1.00    --   40.81  77.00  30.00  108
 36  ω     13.00  63.00   1.00    1.00    --   40.81  57.00 150.00   50
 37  ω     30.00 133.00   1.00    3.00    --  100.91 -77.00  60.00  103
 38  ω     75.00 132.00   1.00    3.00    --  100.91 -77.00-150.00   57
 39  ω     33.00 109.00   1.00    3.00    --  100.91 -95.00   0.00   76
 40  ω     25.00  53.00   1.00    3.00    --  100.91 -77.00-150.00   28
 41  ω     28.00 120.00   1.00    3.00    --  100.91-125.00 -90.00   92
 42  ω      2.00  72.00   1.00    1.00    --   40.81 -99.00 -90.00   70
 43  ω    -69.00  30.00   1.00    1.00    --  -40.81  57.00-180.00   99
 44  ω    -69.00  29.00   1.00    1.00    --  -40.81  57.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1136799000
_diffrn_orient_matrix_UB_12      0.0252800000
_diffrn_orient_matrix_UB_13      0.0015300000
_diffrn_orient_matrix_UB_21      0.0530228000
_diffrn_orient_matrix_UB_22      -0.0714377000
_diffrn_orient_matrix_UB_23      -0.0354154000
_diffrn_orient_matrix_UB_31      -0.0110726000
_diffrn_orient_matrix_UB_32      0.0636931000
_diffrn_orient_matrix_UB_33      -0.0731199000
_diffrn_radiation_monochromator  graphite
_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         0.839
_reflns_Friedel_fraction_full    0.861
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                24564
_reflns_number_total             26732
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         26732
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+2.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C78
 1.453 with sigma of 0.005
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O1W(0.5) O2W(0.5) O3W(0.75) O4W(0.25) O5W(0.5) O6W(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C11(H11a,H11b), C12(H12a,H12b), C14(H14a,H14b), C31(H31a,H31b),
 C33(H33a,H33b), C34(H34a,H34b), C36(H36a,H36b), C53(H53a,H53b), C55(H55a,H55b),
  C56(H56a,H56b), C58(H58a,H58b), C75(H75a,H75b), C77(H77a,H77b), C78(H78a,
 H78b), C80(H80a,H80b), C97(H97a,H97b), C99(H99a,H99b), C100(H10d,H10e),
 C102(H10i,H10j), C119(H11i,H11j), C121(H12f,H12g), C122(H12h,H12i), C124(H12m,
 H12n)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C16(H16), C21(H21), C23(H23), C28(H28), C37(H37), C41(H41),
 C46(H46), C51(H51), C60(H60), C65(H65), C68(H68), C73(H73), C82(H82), C87(H87),
  C90(H90), C95(H95), C104(H104), C109(H109), C112(H112), C117(H117),
 C126(H126), C131(H131)
6.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C10(H10a,H10b,H10c), C13(H13a,H13b,H13c),
 C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C25(H25a,H25b,H25c), C27(H27a,H27b,
 H27c), C32(H32a,H32b,H32c), C35(H35a,H35b,H35c), C39(H39a,H39b,H39c), C44(H44a,
 H44b,H44c), C48(H48a,H48b,H48c), C50(H50a,H50b,H50c), C54(H54a,H54b,H54c),
 C57(H57a,H57b,H57c), C62(H62a,H62b,H62c), C64(H64a,H64b,H64c), C70(H70a,H70b,
 H70c), C72(H72a,H72b,H72c), C76(H76a,H76b,H76c), C79(H79a,H79b,H79c), C84(H84a,
 H84b,H84c), C86(H86a,H86b,H86c), C92(H92a,H92b,H92c), C94(H94a,H94b,H94c),
 C98(H98a,H98b,H98c), C101(H10f,H10g,H10h), C106(H10k,H10l,H10m), C108(H10n,
 H10o,H10p), C114(H11c,H11d,H11e), C116(H11f,H11g,H11h), C120(H12c,H12d,H12e),
 C123(H12j,H12k,H12l), C128(H12o,H12p,H12q), C130(H13d,H13e,H13f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Tb1 Tb -0.36614(3) -0.24337(3) -0.24252(3) 0.03466(14) Uani 1 1 d . U . . .
Zn1 Zn -0.25795(12) -0.09822(10) -0.39065(9) 0.0517(3) Uani 1 1 d . U . . .
Zn2 Zn -0.63890(12) -0.25919(12) -0.26196(8) 0.0473(3) Uani 1 1 d . U . . .
Zn3 Zn -0.25243(12) -0.35207(10) -0.08482(9) 0.0518(3) Uani 1 1 d . U . . .
Cl1 Cl -0.0773(3) -0.1225(3) -0.4129(2) 0.0893(12) Uani 1 1 d . U . . .
Cl2 Cl -0.7361(3) -0.3230(3) -0.16257(17) 0.0704(9) Uani 1 1 d . U . . .
Cl3 Cl -0.3180(4) -0.4728(3) -0.0274(2) 0.0854(11) Uani 1 1 d . U . . .
O1 O -0.3178(6) -0.2149(5) -0.3616(4) 0.0488(15) Uani 1 1 d . U . . .
O2 O -0.2867(6) -0.1193(5) -0.2785(4) 0.0487(15) Uani 1 1 d . U . . .
O3 O -0.4844(6) -0.3323(4) -0.2508(4) 0.0454(15) Uani 1 1 d . U . . .
O4 O -0.5409(5) -0.1705(5) -0.2570(4) 0.0465(15) Uani 1 1 d . U . . .
O5 O -0.2330(6) -0.3497(5) -0.1977(4) 0.0515(16) Uani 1 1 d . U . . .
O6 O -0.3718(6) -0.2565(5) -0.1218(4) 0.0468(15) Uani 1 1 d . U . . .
N1 N -0.3339(11) -0.0661(10) -0.4920(8) 0.088(3) Uani 1 1 d . U . . .
N2 N -0.3143(14) 0.0366(9) -0.4037(8) 0.094(3) Uani 1 1 d . U . . .
N3 N -0.6636(9) -0.3210(8) -0.3416(6) 0.066(2) Uani 1 1 d . U . . .
N4 N -0.7563(8) -0.1559(8) -0.3190(6) 0.063(2) Uani 1 1 d . U . . .
N5 N -0.0784(9) -0.3591(10) -0.0906(9) 0.084(3) Uani 1 1 d . U . . .
N6 N -0.2367(11) -0.2938(9) 0.0048(7) 0.077(3) Uani 1 1 d . U . . .
C1 C -0.2461(10) -0.0605(8) -0.2550(7) 0.057(2) Uani 1 1 d . U . . .
C2 C -0.1149(13) -0.0254(13) -0.1881(10) 0.087(4) Uani 1 1 d . U . . .
C3 C -0.028(2) -0.052(2) -0.1405(16) 0.135(8) Uani 1 1 d . U . . .
H3A H -0.0526 -0.0360 -0.0975 0.202 Uiso 1 1 calc GR . . . .
H3B H 0.0352 -0.0253 -0.1625 0.202 Uiso 1 1 calc GR . . . .
H3C H -0.0096 -0.1137 -0.1302 0.202 Uiso 1 1 calc GR . . . .
C4 C -0.1491(19) 0.0604(14) -0.2166(12) 0.103(4) Uani 1 1 d . U . . .
C5 C -0.090(2) 0.1318(18) -0.2023(16) 0.135(8) Uani 1 1 d . U . . .
H5A H -0.0532 0.1086 -0.1601 0.202 Uiso 1 1 calc GR . . . .
H5B H -0.1435 0.1795 -0.1966 0.202 Uiso 1 1 calc GR . . . .
H5C H -0.0381 0.1510 -0.2414 0.202 Uiso 1 1 calc GR . . . .
C6 C -0.2280(17) 0.0857(11) -0.2604(11) 0.094(4) Uani 1 1 d . U . . .
H6 H -0.2505 0.1441 -0.2775 0.113 Uiso 1 1 calc R . . . .
C7 C -0.2786(14) 0.0264(9) -0.2817(9) 0.078(3) Uani 1 1 d . U . . .
C8 C -0.1653(12) -0.0862(11) -0.2081(8) 0.073(3) Uani 1 1 d . U . . .
H8 H -0.1438 -0.1445 -0.1895 0.087 Uiso 1 1 calc R . . . .
C9 C -0.3578(18) 0.0551(11) -0.3351(11) 0.099(4) Uani 1 1 d . U . . .
H9A H -0.3794 0.1165 -0.3428 0.119 Uiso 1 1 calc R . . . .
H9B H -0.4225 0.0269 -0.3174 0.119 Uiso 1 1 calc R . . . .
C10 C -0.228(2) 0.0889(14) -0.4349(14) 0.124(7) Uani 1 1 d . U . . .
H10A H -0.1681 0.0716 -0.4059 0.187 Uiso 1 1 calc GR . . . .
H10B H -0.2554 0.1482 -0.4383 0.187 Uiso 1 1 calc GR . . . .
H10C H -0.2042 0.0815 -0.4811 0.187 Uiso 1 1 calc GR . . . .
C11 C -0.4097(18) 0.0486(14) -0.4551(13) 0.114(5) Uani 1 1 d . U . . .
H11A H -0.4673 0.0153 -0.4300 0.137 Uiso 1 1 calc R . . . .
H11B H -0.4408 0.1085 -0.4680 0.137 Uiso 1 1 calc R . . . .
C12 C -0.372(2) 0.0233(15) -0.5139(14) 0.118(5) Uani 1 1 d . U . . .
H12A H -0.3132 0.0549 -0.5392 0.142 Uiso 1 1 calc R . . . .
H12B H -0.4302 0.0333 -0.5448 0.142 Uiso 1 1 calc R . . . .
C13 C -0.2542(19) -0.0799(17) -0.5512(11) 0.116(6) Uani 1 1 d . U . . .
H13A H -0.2067 -0.0361 -0.5637 0.173 Uiso 1 1 calc GR . . . .
H13B H -0.2925 -0.0772 -0.5911 0.173 Uiso 1 1 calc GR . . . .
H13C H -0.2117 -0.1353 -0.5372 0.173 Uiso 1 1 calc GR . . . .
C14 C -0.4239(13) -0.1188(12) -0.4797(13) 0.101(5) Uani 1 1 d . U . . .
H14A H -0.4700 -0.1114 -0.4379 0.121 Uiso 1 1 calc R . . . .
H14B H -0.4683 -0.0994 -0.5194 0.121 Uiso 1 1 calc R . . . .
C15 C -0.3827(10) -0.2085(11) -0.4707(7) 0.066(3) Uani 1 1 d . U . . .
C16 C -0.3927(18) -0.2531(19) -0.5201(10) 0.110(5) Uani 1 1 d . U . . .
H16 H -0.4274 -0.2225 -0.5602 0.132 Uiso 1 1 calc R . . . .
C17 C -0.356(2) -0.336(2) -0.5146(16) 0.142(8) Uani 1 1 d . U . . .
C18 C -0.363(4) -0.384(4) -0.571(2) 0.26(2) Uani 1 1 d . U . . .
H18A H -0.4091 -0.3484 -0.6058 0.390 Uiso 1 1 calc GR . . . .
H18B H -0.3942 -0.4364 -0.5486 0.390 Uiso 1 1 calc GR . . . .
H18C H -0.2916 -0.3974 -0.5922 0.390 Uiso 1 1 calc GR . . . .
C19 C -0.298(2) -0.3787(19) -0.4578(18) 0.139(9) Uani 1 1 d . U . . .
C20 C -0.250(4) -0.473(2) -0.446(3) 0.210(14) Uani 1 1 d . U . . .
H20A H -0.1840 -0.4831 -0.4225 0.315 Uiso 1 1 calc GR . . . .
H20B H -0.2331 -0.4869 -0.4906 0.315 Uiso 1 1 calc GR . . . .
H20C H -0.3015 -0.5088 -0.4172 0.315 Uiso 1 1 calc GR . . . .
C21 C -0.2865(15) -0.3395(11) -0.4049(12) 0.092(5) Uani 1 1 d . U . . .
H21 H -0.2515 -0.3709 -0.3652 0.111 Uiso 1 1 calc R . . . .
C22 C -0.3271(10) -0.2540(8) -0.4118(6) 0.052(2) Uani 1 1 d . U . . .
C23 C -0.5441(10) -0.0530(7) -0.2066(7) 0.057(3) Uani 1 1 d . U . . .
H23 H -0.4883 -0.0843 -0.1794 0.068 Uiso 1 1 calc R . . . .
C24 C -0.5849(13) 0.0279(9) -0.1991(8) 0.070(3) Uani 1 1 d . U . . .
C25 C -0.538(2) 0.0639(12) -0.1494(11) 0.105(6) Uani 1 1 d . U . . .
H25A H -0.4862 0.0205 -0.1231 0.157 Uiso 1 1 calc GR . . . .
H25B H -0.5952 0.0823 -0.1176 0.157 Uiso 1 1 calc GR . . . .
H25C H -0.5012 0.1120 -0.1757 0.157 Uiso 1 1 calc GR . . . .
C26 C -0.6712(14) 0.0752(9) -0.2410(9) 0.081(4) Uani 1 1 d . U . . .
C27 C -0.722(2) 0.1654(12) -0.2351(12) 0.119(8) Uani 1 1 d . U . . .
H27A H -0.7702 0.1907 -0.2714 0.178 Uiso 1 1 calc GR . . . .
H27B H -0.6645 0.2005 -0.2404 0.178 Uiso 1 1 calc GR . . . .
H27C H -0.7616 0.1613 -0.1898 0.178 Uiso 1 1 calc GR . . . .
C28 C -0.7084(12) 0.0385(9) -0.2862(8) 0.074(3) Uani 1 1 d . U . . .
H28 H -0.7653 0.0692 -0.3127 0.089 Uiso 1 1 calc R . . . .
C29 C -0.6653(10) -0.0430(8) -0.2948(7) 0.059(3) Uani 1 1 d . U . . .
C30 C -0.5816(8) -0.0897(7) -0.2525(6) 0.050(2) Uani 1 1 d . U . . .
C31 C -0.7051(10) -0.0771(9) -0.3491(7) 0.064(3) Uani 1 1 d . U . . .
H31A H -0.7576 -0.0332 -0.3752 0.077 Uiso 1 1 calc R . . . .
H31B H -0.6438 -0.0886 -0.3822 0.077 Uiso 1 1 calc R . . . .
C32 C -0.8561(10) -0.1356(13) -0.2735(8) 0.086(5) Uani 1 1 d . U . . .
H32A H -0.8925 -0.1859 -0.2552 0.129 Uiso 1 1 calc GR . . . .
H32B H -0.9043 -0.0903 -0.3007 0.129 Uiso 1 1 calc GR . . . .
H32C H -0.8358 -0.1177 -0.2350 0.129 Uiso 1 1 calc GR . . . .
C33 C -0.7874(11) -0.1854(12) -0.3777(8) 0.078(4) Uani 1 1 d . U . . .
H33A H -0.8048 -0.1360 -0.4169 0.094 Uiso 1 1 calc R . . . .
H33B H -0.8523 -0.2139 -0.3621 0.094 Uiso 1 1 calc R . . . .
C34 C -0.6974(11) -0.2457(11) -0.4021(7) 0.071(3) Uani 1 1 d . U . . .
H34A H -0.6351 -0.2155 -0.4225 0.085 Uiso 1 1 calc R . . . .
H34B H -0.7217 -0.2664 -0.4384 0.085 Uiso 1 1 calc R . . . .
C35 C -0.7524(16) -0.3744(14) -0.3163(10) 0.097(6) Uani 1 1 d . U . . .
H35A H -0.7351 -0.4161 -0.2731 0.145 Uiso 1 1 calc GR . . . .
H35B H -0.7609 -0.4033 -0.3511 0.145 Uiso 1 1 calc GR . . . .
H35C H -0.8192 -0.3386 -0.3082 0.145 Uiso 1 1 calc GR . . . .
C36 C -0.5614(13) -0.3722(10) -0.3635(8) 0.070(3) Uani 1 1 d . U . . .
H36A H -0.5069 -0.3341 -0.3848 0.085 Uiso 1 1 calc R . . . .
H36B H -0.5764 -0.3993 -0.3986 0.085 Uiso 1 1 calc R . . . .
C37 C -0.508(2) -0.5271(11) -0.2977(11) 0.103(6) Uani 1 1 d . U . . .
H37 H -0.5354 -0.5437 -0.3330 0.123 Uiso 1 1 calc R . . . .
C38 C -0.461(2) -0.5912(11) -0.2428(12) 0.108(7) Uani 1 1 d . U . . .
C39 C -0.450(3) -0.6857(13) -0.2415(17) 0.169(15) Uani 1 1 d . U . . .
H39A H -0.3951 -0.6973 -0.2775 0.253 Uiso 1 1 calc GR . . . .
H39B H -0.5188 -0.6990 -0.2500 0.253 Uiso 1 1 calc GR . . . .
H39C H -0.4297 -0.7203 -0.1963 0.253 Uiso 1 1 calc GR . . . .
C40 C -0.4224(14) -0.5665(9) -0.1901(9) 0.072(3) Uani 1 1 d . U . . .
C41 C -0.4348(10) -0.4800(8) -0.1920(7) 0.057(3) Uani 1 1 d . U . . .
H41 H -0.4130 -0.4639 -0.1548 0.069 Uiso 1 1 calc R . . . .
C42 C -0.4791(9) -0.4156(7) -0.2484(6) 0.051(2) Uani 1 1 d . U . . .
C43 C -0.5173(14) -0.4400(9) -0.3017(8) 0.071(3) Uani 1 1 d . U . . .
C44 C -0.3622(17) -0.6315(10) -0.1324(11) 0.089(5) Uani 1 1 d . U . . .
H44A H -0.3302 -0.6020 -0.1057 0.134 Uiso 1 1 calc GR . . . .
H44B H -0.3057 -0.6668 -0.1530 0.134 Uiso 1 1 calc GR . . . .
H44C H -0.4126 -0.6669 -0.1017 0.134 Uiso 1 1 calc GR . . . .
C45 C -0.1520(9) -0.4092(8) -0.2143(7) 0.057(2) Uani 1 1 d . U . . .
C46 C -0.1712(12) -0.4716(10) -0.2443(9) 0.075(4) Uani 1 1 d . U . . .
H46 H -0.2413 -0.4721 -0.2558 0.090 Uiso 1 1 calc R . . . .
C47 C -0.0865(16) -0.5348(13) -0.2580(13) 0.104(6) Uani 1 1 d . U . . .
C48 C -0.113(2) -0.609(2) -0.282(2) 0.176(15) Uani 1 1 d . U . . .
H48A H -0.0888 -0.6012 -0.3315 0.265 Uiso 1 1 calc GR . . . .
H48B H -0.1910 -0.6097 -0.2761 0.265 Uiso 1 1 calc GR . . . .
H48C H -0.0775 -0.6617 -0.2553 0.265 Uiso 1 1 calc GR . . . .
C49 C 0.0191(14) -0.5337(12) -0.2417(12) 0.097(5) Uani 1 1 d . U . . .
C50 C 0.115(2) -0.5989(17) -0.2579(18) 0.154(11) Uani 1 1 d . U . . .
H50A H 0.1420 -0.5808 -0.3065 0.231 Uiso 1 1 calc GR . . . .
H50B H 0.0910 -0.6542 -0.2486 0.231 Uiso 1 1 calc GR . . . .
H50C H 0.1724 -0.6024 -0.2285 0.231 Uiso 1 1 calc GR . . . .
C51 C 0.0376(12) -0.4704(12) -0.2114(11) 0.094(5) Uani 1 1 d . U . . .
H51 H 0.1077 -0.4696 -0.2001 0.112 Uiso 1 1 calc R . . . .
C52 C -0.0463(9) -0.4080(9) -0.1976(8) 0.067(3) Uani 1 1 d . U . . .
C53 C -0.0257(11) -0.3440(13) -0.1630(11) 0.091(4) Uani 1 1 d . U . . .
H53A H -0.0532 -0.2870 -0.1901 0.110 Uiso 1 1 calc R . . . .
H53B H 0.0525 -0.3462 -0.1618 0.110 Uiso 1 1 calc R . . . .
C54 C -0.0356(15) -0.4477(15) -0.0499(13) 0.115(7) Uani 1 1 d . U . . .
H54A H -0.0652 -0.4570 -0.0016 0.172 Uiso 1 1 calc GR . . . .
H54B H 0.0427 -0.4534 -0.0521 0.172 Uiso 1 1 calc GR . . . .
H54C H -0.0568 -0.4894 -0.0700 0.172 Uiso 1 1 calc GR . . . .
C55 C -0.0574(15) -0.2938(17) -0.0578(14) 0.113(6) Uani 1 1 d . U . . .
H55A H 0.0202 -0.3011 -0.0522 0.136 Uiso 1 1 calc R . . . .
H55B H -0.0755 -0.2377 -0.0896 0.136 Uiso 1 1 calc R . . . .
C56 C -0.1166(17) -0.2953(18) 0.0095(13) 0.117(6) Uani 1 1 d . U . . .
H56A H -0.1050 -0.2459 0.0246 0.140 Uiso 1 1 calc R . . . .
H56B H -0.0898 -0.3468 0.0442 0.140 Uiso 1 1 calc R . . . .
C57 C -0.287(2) -0.3402(14) 0.0742(9) 0.103(5) Uani 1 1 d . U . . .
H57A H -0.3648 -0.3303 0.0743 0.154 Uiso 1 1 calc GR . . . .
H57B H -0.2650 -0.3197 0.1109 0.154 Uiso 1 1 calc GR . . . .
H57C H -0.2622 -0.4007 0.0823 0.154 Uiso 1 1 calc GR . . . .
C58 C -0.2898(14) -0.2044(11) -0.0150(9) 0.075(3) Uani 1 1 d . U . . .
H58A H -0.2559 -0.1745 -0.0600 0.090 Uiso 1 1 calc R . . . .
H58B H -0.2793 -0.1755 0.0200 0.090 Uiso 1 1 calc R . . . .
C59 C -0.4097(12) -0.2002(9) -0.0204(7) 0.064(3) Uani 1 1 d . U . . .
C60 C -0.4865(15) -0.1699(10) 0.0264(9) 0.080(4) Uani 1 1 d . U . . .
H60 H -0.4621 -0.1526 0.0623 0.095 Uiso 1 1 calc R . . . .
C61 C -0.5986(15) -0.1636(11) 0.0231(8) 0.080(4) Uani 1 1 d . U . . .
C62 C -0.676(2) -0.1262(18) 0.0753(12) 0.127(9) Uani 1 1 d . U . . .
H62A H -0.7098 -0.0701 0.0518 0.190 Uiso 1 1 calc GR . . . .
H62B H -0.6367 -0.1217 0.1125 0.190 Uiso 1 1 calc GR . . . .
H62C H -0.7318 -0.1628 0.0949 0.190 Uiso 1 1 calc GR . . . .
C63 C -0.6347(12) -0.1909(9) -0.0306(8) 0.069(3) Uani 1 1 d . U . . .
C64 C -0.7529(14) -0.1818(14) -0.0409(12) 0.095(5) Uani 1 1 d . U . . .
H64A H -0.7767 -0.1237 -0.0660 0.143 Uiso 1 1 calc GR . . . .
H64B H -0.7942 -0.1953 0.0042 0.143 Uiso 1 1 calc GR . . . .
H64C H -0.7641 -0.2203 -0.0675 0.143 Uiso 1 1 calc GR . . . .
C65 C -0.5571(10) -0.2241(8) -0.0769(7) 0.056(3) Uani 1 1 d . U . . .
H65 H -0.5809 -0.2443 -0.1113 0.067 Uiso 1 1 calc R . . . .
C66 C -0.4449(10) -0.2280(7) -0.0734(6) 0.051(2) Uani 1 1 d . U . . .
Tb2 Tb -0.63600(3) 0.23779(3) 0.24626(2) 0.03260(13) Uani 1 1 d . U . . .
Zn4 Zn -0.74603(12) 0.38634(10) 0.10004(8) 0.0516(3) Uani 1 1 d . U . . .
Zn5 Zn -0.36558(12) 0.26951(10) 0.25502(11) 0.0542(4) Uani 1 1 d . U . . .
Zn6 Zn -0.74362(10) 0.06198(9) 0.36375(7) 0.0422(3) Uani 1 1 d . U . . .
Cl4 Cl -0.9273(2) 0.4201(3) 0.1089(2) 0.0880(12) Uani 1 1 d . U . . .
Cl5 Cl -0.2690(3) 0.1628(2) 0.3307(2) 0.0757(10) Uani 1 1 d . U . . .
Cl6 Cl -0.6840(3) 0.0244(2) 0.47060(17) 0.0710(8) Uani 1 1 d . U . . .
O7 O -0.7143(6) 0.2513(5) 0.1435(4) 0.0474(15) Uani 1 1 d . U . . .
O8 O -0.6904(6) 0.3793(4) 0.1958(4) 0.0480(15) Uani 1 1 d . U . . .
O9 O -0.4617(5) 0.2406(5) 0.1889(4) 0.0508(16) Uani 1 1 d . U . . .
O10 O -0.5214(6) 0.2735(5) 0.3101(4) 0.0448(15) Uani 1 1 d . U . . .
O11 O -0.6215(5) 0.0892(4) 0.2859(4) 0.0423(14) Uani 1 1 d . U . . .
O12 O -0.7685(6) 0.2028(5) 0.3348(4) 0.0494(16) Uani 1 1 d . U . . .
N7 N -0.6834(15) 0.3678(11) -0.0034(7) 0.100(4) Uani 1 1 d . U . . .
N8 N -0.6730(11) 0.5045(11) 0.0523(8) 0.091(3) Uani 1 1 d . U . . .
N9 N -0.2449(9) 0.3121(8) 0.1652(8) 0.078(3) Uani 1 1 d . U . . .
N10 N -0.3442(10) 0.3874(8) 0.2790(8) 0.079(3) Uani 1 1 d . U . . .
N11 N -0.7469(10) -0.0661(7) 0.3404(7) 0.066(2) Uani 1 1 d . U . . .
N12 N -0.9160(8) 0.0634(8) 0.3683(6) 0.062(2) Uani 1 1 d . U . . .
C1AA C -0.5464(9) 0.0237(7) 0.2740(6) 0.046(2) Uani 1 1 d . U . . .
C67 C -0.6832(10) 0.4527(7) 0.2132(7) 0.055(2) Uani 1 1 d . U . . .
C68 C -0.7267(14) 0.4645(10) 0.2779(10) 0.081(4) Uani 1 1 d . U . . .
H68 H -0.7634 0.4216 0.3086 0.098 Uiso 1 1 calc R . . . .
C69 C -0.7187(19) 0.5364(15) 0.2995(15) 0.116(6) Uani 1 1 d . U . . .
C70 C -0.769(3) 0.544(3) 0.371(2) 0.205(17) Uani 1 1 d . U . . .
H70A H -0.8269 0.5084 0.3861 0.307 Uiso 1 1 calc GR . . . .
H70B H -0.7979 0.6024 0.3687 0.307 Uiso 1 1 calc GR . . . .
H70C H -0.7143 0.5248 0.4042 0.307 Uiso 1 1 calc GR . . . .
C71 C -0.662(2) 0.6013(13) 0.2514(19) 0.130(7) Uani 1 1 d . U . . .
C72 C -0.648(3) 0.680(2) 0.278(2) 0.191(14) Uani 1 1 d . U . . .
H72A H -0.5967 0.7125 0.2460 0.287 Uiso 1 1 calc GR . . . .
H72B H -0.6227 0.6600 0.3240 0.287 Uiso 1 1 calc GR . . . .
H72C H -0.7177 0.7148 0.2799 0.287 Uiso 1 1 calc GR . . . .
C73 C -0.622(2) 0.5893(11) 0.1878(16) 0.118(6) Uani 1 1 d . U . . .
H73 H -0.5872 0.6328 0.1562 0.141 Uiso 1 1 calc R . . . .
C74 C -0.6289(12) 0.5175(9) 0.1664(10) 0.076(3) Uani 1 1 d . U . . .
C75 C -0.5849(14) 0.5072(15) 0.0962(11) 0.102(5) Uani 1 1 d . U . . .
H75A H -0.5344 0.4546 0.1015 0.122 Uiso 1 1 calc R . . . .
H75B H -0.5445 0.5547 0.0720 0.122 Uiso 1 1 calc R . . . .
C76 C -0.7535(17) 0.5837(13) 0.0466(13) 0.108(5) Uani 1 1 d . U . . .
H76A H -0.8085 0.5833 0.0167 0.162 Uiso 1 1 calc GR . . . .
H76B H -0.7166 0.6334 0.0268 0.162 Uiso 1 1 calc GR . . . .
H76C H -0.7874 0.5854 0.0927 0.162 Uiso 1 1 calc GR . . . .
C77 C -0.631(2) 0.5148(14) -0.0163(13) 0.121(5) Uani 1 1 d D U . . .
H77A H -0.5723 0.5500 -0.0269 0.145 Uiso 1 1 calc R . . . .
H77B H -0.6875 0.5422 -0.0480 0.145 Uiso 1 1 calc R . . . .
C78 C -0.5912(19) 0.4293(13) -0.0241(11) 0.131(6) Uani 1 1 d D U . . .
H78A H -0.5316 0.4047 0.0055 0.157 Uiso 1 1 calc R . . . .
H78B H -0.5627 0.4332 -0.0727 0.157 Uiso 1 1 calc R . . . .
C79 C -0.769(2) 0.3910(19) -0.0505(12) 0.135(7) Uani 1 1 d . U . . .
H79A H -0.8306 0.3613 -0.0286 0.202 Uiso 1 1 calc GR . . . .
H79B H -0.7430 0.3753 -0.0936 0.202 Uiso 1 1 calc GR . . . .
H79C H -0.7918 0.4519 -0.0608 0.202 Uiso 1 1 calc GR . . . .
C80 C -0.6336(16) 0.2793(13) 0.0013(9) 0.094(4) Uani 1 1 d . U . . .
H80A H -0.5707 0.2668 0.0286 0.113 Uiso 1 1 calc R . . . .
H80B H -0.6079 0.2735 -0.0457 0.113 Uiso 1 1 calc R . . . .
C81 C -0.7107(13) 0.2155(11) 0.0346(7) 0.072(3) Uani 1 1 d . U . . .
C82 C -0.7513(16) 0.1699(14) -0.0037(9) 0.094(4) Uani 1 1 d . U . . .
H82 H -0.7255 0.1765 -0.0508 0.113 Uiso 1 1 calc R . . . .
C83 C -0.8289(17) 0.1146(14) 0.0252(11) 0.098(5) Uani 1 1 d . U . . .
C84 C -0.875(3) 0.069(2) -0.0217(15) 0.154(11) Uani 1 1 d . U . . .
H84A H -0.8965 0.1101 -0.0642 0.230 Uiso 1 1 calc GR . . . .
H84B H -0.9375 0.0428 0.0035 0.230 Uiso 1 1 calc GR . . . .
H84C H -0.8200 0.0254 -0.0333 0.230 Uiso 1 1 calc GR . . . .
C85 C -0.8701(14) 0.1070(10) 0.0941(10) 0.080(4) Uani 1 1 d . U . . .
C86 C -0.961(2) 0.0535(18) 0.1286(15) 0.134(9) Uani 1 1 d . U . . .
H86A H -0.9374 -0.0053 0.1282 0.200 Uiso 1 1 calc GR . . . .
H86B H -1.0245 0.0747 0.1031 0.200 Uiso 1 1 calc GR . . . .
H86C H -0.9780 0.0572 0.1764 0.200 Uiso 1 1 calc GR . . . .
C87 C -0.8285(11) 0.1512(9) 0.1348(7) 0.063(3) Uani 1 1 d . U . . .
H87 H -0.8543 0.1437 0.1821 0.076 Uiso 1 1 calc R . . . .
C88 C -0.7509(9) 0.2050(7) 0.1066(6) 0.050(2) Uani 1 1 d . U . . .
C89 C -0.5295(10) 0.2947(8) 0.3721(7) 0.055(2) Uani 1 1 d . U . . .
C90 C -0.5712(11) 0.2409(9) 0.4343(7) 0.063(3) Uani 1 1 d . U . . .
H90 H -0.5883 0.1879 0.4331 0.075 Uiso 1 1 calc R . . . .
C91 C -0.5883(18) 0.2633(13) 0.4979(9) 0.091(5) Uani 1 1 d . U . . .
C92 C -0.642(2) 0.2073(15) 0.5613(9) 0.111(6) Uani 1 1 d . U . . .
H92A H -0.6654 0.1606 0.5486 0.167 Uiso 1 1 calc GR . . . .
H92B H -0.7043 0.2402 0.5795 0.167 Uiso 1 1 calc GR . . . .
H92C H -0.5912 0.1849 0.5966 0.167 Uiso 1 1 calc GR . . . .
C93 C -0.551(3) 0.3387(18) 0.5002(13) 0.131(9) Uani 1 1 d . U . . .
C94 C -0.570(4) 0.368(3) 0.5686(17) 0.22(2) Uani 1 1 d . U . . .
H94A H -0.6470 0.3866 0.5773 0.332 Uiso 1 1 calc GR . . . .
H94B H -0.5300 0.4152 0.5640 0.332 Uiso 1 1 calc GR . . . .
H94C H -0.5468 0.3214 0.6073 0.332 Uiso 1 1 calc GR . . . .
C95 C -0.509(2) 0.3912(15) 0.4397(13) 0.125(8) Uani 1 1 d . U . . .
H95 H -0.4899 0.4431 0.4419 0.150 Uiso 1 1 calc R . . . .
C96 C -0.4946(15) 0.3716(10) 0.3741(10) 0.082(4) Uani 1 1 d . U . . .
C97 C -0.4480(15) 0.4281(10) 0.3081(11) 0.085(4) Uani 1 1 d . U . . .
H97A H -0.5007 0.4430 0.2731 0.101 Uiso 1 1 calc R . . . .
H97B H -0.4353 0.4809 0.3175 0.101 Uiso 1 1 calc R . . . .
C98 C -0.2599(17) 0.3725(14) 0.3297(13) 0.104(6) Uani 1 1 d . U . . .
H98A H -0.2841 0.3358 0.3740 0.156 Uiso 1 1 calc GR . . . .
H98B H -0.2487 0.4265 0.3364 0.156 Uiso 1 1 calc GR . . . .
H98C H -0.1925 0.3457 0.3112 0.156 Uiso 1 1 calc GR . . . .
C99 C -0.3057(13) 0.4409(10) 0.2094(11) 0.091(4) Uani 1 1 d . U . . .
H99A H -0.2808 0.4915 0.2159 0.109 Uiso 1 1 calc R . . . .
H99B H -0.3663 0.4601 0.1800 0.109 Uiso 1 1 calc R . . . .
C100 C -0.2150(13) 0.3937(11) 0.1727(12) 0.096(4) Uani 1 1 d . U . . .
H10D H -0.1962 0.4300 0.1263 0.115 Uiso 1 1 calc R . . . .
H10E H -0.1511 0.3810 0.1991 0.115 Uiso 1 1 calc R . . . .
C101 C -0.1447(12) 0.2495(12) 0.1650(11) 0.093(5) Uani 1 1 d . U . . .
H10F H -0.1140 0.2366 0.2094 0.139 Uiso 1 1 calc GR . . . .
H10G H -0.0924 0.2736 0.1277 0.139 Uiso 1 1 calc GR . . . .
H10H H -0.1627 0.1977 0.1576 0.139 Uiso 1 1 calc GR . . . .
C102 C -0.2960(11) 0.3276(11) 0.0990(9) 0.083(3) Uani 1 1 d . U . . .
H10I H -0.3576 0.3724 0.0981 0.099 Uiso 1 1 calc R . . . .
H10J H -0.2436 0.3489 0.0599 0.099 Uiso 1 1 calc R . . . .
C103 C -0.3338(10) 0.2534(10) 0.0878(8) 0.071(3) Uani 1 1 d . U . . .
C104 C -0.2892(15) 0.2203(14) 0.0298(10) 0.099(4) Uani 1 1 d . U . . .
H104 H -0.2321 0.2453 0.0005 0.119 Uiso 1 1 calc R . . . .
C105 C -0.3260(19) 0.1536(16) 0.0148(10) 0.113(6) Uani 1 1 d . U . . .
C106 C -0.271(3) 0.119(2) -0.0462(16) 0.199(16) Uani 1 1 d . U . . .
H10K H -0.2307 0.0640 -0.0285 0.299 Uiso 1 1 calc GR . . . .
H10L H -0.2224 0.1582 -0.0743 0.299 Uiso 1 1 calc GR . . . .
H10M H -0.3257 0.1143 -0.0746 0.299 Uiso 1 1 calc GR . . . .
C107 C -0.4107(16) 0.1141(12) 0.0596(8) 0.087(4) Uani 1 1 d . U . . .
C108 C -0.457(2) 0.0367(16) 0.0486(12) 0.131(8) Uani 1 1 d . U . . .
H10N H -0.4720 -0.0028 0.0935 0.196 Uiso 1 1 calc GR . . . .
H10O H -0.4048 0.0083 0.0198 0.196 Uiso 1 1 calc GR . . . .
H10P H -0.5236 0.0567 0.0258 0.196 Uiso 1 1 calc GR . . . .
C109 C -0.4550(11) 0.1460(9) 0.1160(6) 0.063(3) Uani 1 1 d . U . . .
H109 H -0.5124 0.1209 0.1449 0.076 Uiso 1 1 calc R . . . .
C110 C -0.4184(9) 0.2130(8) 0.1316(6) 0.053(2) Uani 1 1 d . U . . .
C111 C -0.8542(9) 0.2363(8) 0.3747(7) 0.056(3) Uani 1 1 d . U . . .
C112 C -0.8405(12) 0.2888(9) 0.4153(9) 0.073(4) Uani 1 1 d . U . . .
H112 H -0.7723 0.3063 0.4133 0.088 Uiso 1 1 calc R . . . .
C113 C -0.9274(15) 0.3173(12) 0.4603(11) 0.092(5) Uani 1 1 d . U . . .
C114 C -0.906(2) 0.3704(19) 0.5079(17) 0.147(11) Uani 1 1 d . U . . .
H11C H -0.9463 0.4269 0.4941 0.221 Uiso 1 1 calc GR . . . .
H11D H -0.8296 0.3748 0.5040 0.221 Uiso 1 1 calc GR . . . .
H11E H -0.9296 0.3433 0.5559 0.221 Uiso 1 1 calc GR . . . .
C115 C -1.0307(13) 0.2960(11) 0.4596(10) 0.082(4) Uani 1 1 d . U . . .
C116 C -1.1275(19) 0.3241(18) 0.5075(15) 0.136(10) Uani 1 1 d . U . . .
H11F H -1.1346 0.3851 0.5006 0.204 Uiso 1 1 calc GR . . . .
H11G H -1.1156 0.2958 0.5558 0.204 Uiso 1 1 calc GR . . . .
H11H H -1.1932 0.3089 0.4961 0.204 Uiso 1 1 calc GR . . . .
C117 C -1.0441(11) 0.2419(10) 0.4197(8) 0.073(3) Uani 1 1 d . U . . .
H117 H -1.1126 0.2249 0.4217 0.088 Uiso 1 1 calc R . . . .
C118 C -0.9581(9) 0.2115(9) 0.3762(7) 0.058(3) Uani 1 1 d . U . . .
C119 C -0.9724(10) 0.1493(11) 0.3383(8) 0.071(3) Uani 1 1 d . U . . .
H11I H -0.9448 0.1692 0.2894 0.085 Uiso 1 1 calc R . . . .
H11J H -1.0498 0.1459 0.3395 0.085 Uiso 1 1 calc R . . . .
C120 C -0.9597(12) 0.0318(12) 0.4418(10) 0.086(4) Uani 1 1 d . U . . .
H12C H -0.9273 -0.0263 0.4603 0.129 Uiso 1 1 calc GR . . . .
H12D H -1.0376 0.0336 0.4438 0.129 Uiso 1 1 calc GR . . . .
H12E H -0.9430 0.0674 0.4695 0.129 Uiso 1 1 calc GR . . . .
C121 C -0.9328(12) 0.0050(12) 0.3259(11) 0.090(5) Uani 1 1 d . U . . .
H12F H -1.0088 -0.0049 0.3334 0.107 Uiso 1 1 calc R . . . .
H12G H -0.9176 0.0327 0.2762 0.107 Uiso 1 1 calc R . . . .
C122 C -0.8626(14) -0.0783(12) 0.3439(12) 0.092(5) Uani 1 1 d . U . . .
H12H H -0.8856 -0.1103 0.3912 0.111 Uiso 1 1 calc R . . . .
H12I H -0.8708 -0.1114 0.3115 0.111 Uiso 1 1 calc R . . . .
C123 C -0.6897(16) -0.1392(9) 0.3902(10) 0.087(4) Uani 1 1 d . U . . .
H12J H -0.6123 -0.1377 0.3812 0.130 Uiso 1 1 calc GR . . . .
H12K H -0.7070 -0.1919 0.3843 0.130 Uiso 1 1 calc GR . . . .
H12L H -0.7126 -0.1355 0.4376 0.130 Uiso 1 1 calc GR . . . .
C124 C -0.6951(11) -0.0587(8) 0.2667(8) 0.062(3) Uani 1 1 d . U . . .
H12M H -0.7026 -0.1096 0.2523 0.074 Uiso 1 1 calc R . . . .
H12N H -0.7325 -0.0093 0.2348 0.074 Uiso 1 1 calc R . . . .
C125 C -0.5777(11) -0.0491(7) 0.2619(7) 0.057(3) Uani 1 1 d . U . . .
C126 C -0.4965(13) -0.1113(9) 0.2449(9) 0.076(4) Uani 1 1 d . U . . .
H126 H -0.5177 -0.1593 0.2362 0.092 Uiso 1 1 calc R . . . .
C127 C -0.3872(13) -0.1055(10) 0.2404(10) 0.079(4) Uani 1 1 d . U . . .
C128 C -0.3038(19) -0.1743(16) 0.2186(17) 0.136(10) Uani 1 1 d . U . . .
H12O H -0.2645 -0.1495 0.1746 0.204 Uiso 1 1 calc GR . . . .
H12P H -0.3406 -0.2192 0.2132 0.204 Uiso 1 1 calc GR . . . .
H12Q H -0.2534 -0.1977 0.2542 0.204 Uiso 1 1 calc GR . . . .
C129 C -0.3547(11) -0.0355(10) 0.2559(9) 0.070(3) Uani 1 1 d . U . . .
C130 C -0.2359(13) -0.0206(15) 0.2465(13) 0.105(6) Uani 1 1 d . U . . .
H13D H -0.2113 -0.0072 0.1972 0.158 Uiso 1 1 calc GR . . . .
H13E H -0.1925 -0.0716 0.2710 0.158 Uiso 1 1 calc GR . . . .
H13F H -0.2287 0.0264 0.2653 0.158 Uiso 1 1 calc GR . . . .
C131 C -0.4353(9) 0.0278(7) 0.2739(7) 0.053(2) Uani 1 1 d . U . . .
H131 H -0.4138 0.0736 0.2859 0.063 Uiso 1 1 calc R . . . .
O1W O 0.010(10) -0.268(10) 0.181(8) 0.44(8) Uani 0.5 1 d . U P . .
O2W O -0.053(5) -0.450(4) 0.194(4) 0.20(2) Uani 0.5 1 d . U P A 1
O3W O -0.956(4) -0.268(3) -0.488(3) 0.232(18) Uani 0.75 1 d . U P B 1
O4W O -0.986(8) -0.351(7) -0.441(6) 0.17(3) Uani 0.25 1 d . U P C 2
O5W O -0.023(6) -0.470(8) 0.260(6) 0.31(5) Uani 0.5 1 d . U P D 2
O6W O -1.026(8) -0.269(7) 0.382(6) 0.34(5) Uani 0.5 1 d . U P . .


_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
Tb1 Zn1 3.4958(15) . ?
Tb1 Zn2 3.5196(14) . ?
Tb1 Zn3 3.4887(16) . ?
Tb1 O1 2.294(7) . ?
Tb1 O2 2.291(7) . ?
Tb1 O3 2.273(6) . ?
Tb1 O4 2.318(6) . ?
Tb1 O5 2.271(7) . ?
Tb1 O6 2.333(7) . ?
Zn1 Cl1 2.228(3) . ?
Zn1 O1 2.062(8) . ?
Zn1 O2 2.143(8) . ?
Zn1 N1 2.221(14) . ?
Zn1 N2 2.156(14) . ?
Zn2 Cl2 2.256(3) . ?
Zn2 O3 2.097(7) . ?
Zn2 O4 2.064(7) . ?
Zn2 N3 2.167(11) . ?
Zn2 N4 2.201(11) . ?
Zn3 Cl3 2.211(4) . ?
Zn3 O5 2.206(9) . ?
Zn3 O6 2.022(7) . ?
Zn3 N5 2.140(11) . ?
Zn3 N6 2.273(13) . ?
O1 C22 1.345(13) . ?
O2 C1 1.360(13) . ?
O3 C42 1.339(12) . ?
O4 C30 1.358(13) . ?
O5 C45 1.358(14) . ?
O6 C66 1.359(13) . ?
N1 C12 1.42(3) . ?
N1 C13 1.48(3) . ?
N1 C14 1.47(2) . ?
N2 C9 1.49(2) . ?
N2 C10 1.44(3) . ?
N2 C11 1.61(3) . ?
N3 C34 1.51(2) . ?
N3 C35 1.467(18) . ?
N3 C36 1.49(2) . ?
N4 C31 1.469(18) . ?
N4 C32 1.488(17) . ?
N4 C33 1.487(19) . ?
N5 C53 1.47(2) . ?
N5 C54 1.50(2) . ?
N5 C55 1.46(3) . ?
N6 C56 1.50(2) . ?
N6 C57 1.49(2) . ?
N6 C58 1.47(2) . ?
C1 C7 1.38(2) . ?
C1 C8 1.39(2) . ?
C2 C3 1.46(3) . ?
C2 C4 1.38(3) . ?
C2 C8 1.42(2) . ?
C4 C5 1.58(3) . ?
C4 C6 1.33(3) . ?
C6 C7 1.41(2) . ?
C7 C9 1.47(3) . ?
C11 C12 1.35(3) . ?
C14 C15 1.44(3) . ?
C15 C16 1.40(2) . ?
C15 C22 1.397(19) . ?
C16 C17 1.34(4) . ?
C17 C18 1.54(3) . ?
C17 C19 1.37(4) . ?
C19 C20 1.53(4) . ?
C19 C21 1.40(3) . ?
C21 C22 1.38(2) . ?
C23 C24 1.378(17) . ?
C23 C30 1.377(18) . ?
C24 C25 1.49(2) . ?
C24 C26 1.43(2) . ?
C26 C27 1.53(2) . ?
C26 C28 1.36(3) . ?
C28 C29 1.400(19) . ?
C29 C30 1.409(17) . ?
C29 C31 1.50(2) . ?
C33 C34 1.49(2) . ?
C36 C43 1.50(2) . ?
C37 C38 1.40(3) . ?
C37 C43 1.39(2) . ?
C38 C39 1.52(2) . ?
C38 C40 1.38(2) . ?
C40 C41 1.387(18) . ?
C40 C44 1.51(2) . ?
C41 C42 1.408(18) . ?
C42 C43 1.384(17) . ?
C45 C46 1.38(2) . ?
C45 C52 1.400(18) . ?
C46 C47 1.41(2) . ?
C47 C48 1.51(3) . ?
C47 C49 1.40(3) . ?
C49 C50 1.53(2) . ?
C49 C51 1.39(3) . ?
C51 C52 1.39(2) . ?
C52 C53 1.47(2) . ?
C55 C56 1.43(3) . ?
C58 C59 1.50(2) . ?
C59 C60 1.38(2) . ?
C59 C66 1.393(17) . ?
C60 C61 1.39(3) . ?
C61 C62 1.51(2) . ?
C61 C63 1.40(2) . ?
C63 C64 1.49(2) . ?
C63 C65 1.396(17) . ?
C65 C66 1.396(17) . ?
Tb2 Zn4 3.4964(16) . ?
Tb2 Zn5 3.5158(15) . ?
Tb2 Zn6 3.4933(14) . ?
Tb2 O7 2.307(7) . ?
Tb2 O8 2.280(7) . ?
Tb2 O9 2.317(7) . ?
Tb2 O10 2.257(6) . ?
Tb2 O11 2.321(7) . ?
Tb2 O12 2.265(7) . ?
Zn4 Cl4 2.231(3) . ?
Zn4 O7 2.127(8) . ?
Zn4 O8 2.067(8) . ?
Zn4 N7 2.180(14) . ?
Zn4 N8 2.185(13) . ?
Zn5 Cl5 2.254(4) . ?
Zn5 O9 2.068(8) . ?
Zn5 O10 2.101(7) . ?
Zn5 N9 2.207(13) . ?
Zn5 N10 2.166(12) . ?
Zn6 Cl6 2.222(3) . ?
Zn6 O11 2.031(7) . ?
Zn6 O12 2.191(8) . ?
Zn6 N11 2.270(10) . ?
Zn6 N12 2.131(9) . ?
O7 C88 1.343(13) . ?
O8 C67 1.353(13) . ?
O9 C110 1.352(14) . ?
O10 C89 1.351(13) . ?
O11 C1AA 1.356(12) . ?
O12 C111 1.378(13) . ?
N7 C78 1.58(3) . ?
N7 C79 1.45(3) . ?
N7 C80 1.46(2) . ?
N8 C75 1.50(2) . ?
N8 C76 1.49(3) . ?
N8 C77 1.37(3) . ?
N9 C100 1.49(2) . ?
N9 C101 1.48(2) . ?
N9 C102 1.47(2) . ?
N10 C97 1.48(2) . ?
N10 C98 1.49(2) . ?
N10 C99 1.48(2) . ?
N11 C122 1.47(2) . ?
N11 C123 1.47(2) . ?
N11 C124 1.499(19) . ?
N12 C119 1.46(2) . ?
N12 C120 1.47(2) . ?
N12 C121 1.486(19) . ?
C1AA C125 1.394(15) . ?
C1AA C131 1.394(16) . ?
C67 C68 1.38(2) . ?
C67 C74 1.401(19) . ?
C68 C69 1.38(2) . ?
C69 C70 1.50(4) . ?
C69 C71 1.43(4) . ?
C71 C72 1.55(3) . ?
C71 C73 1.35(4) . ?
C73 C74 1.37(3) . ?
C74 C75 1.47(3) . ?
C77 C78 1.448(7) . ?
C80 C81 1.49(3) . ?
C81 C82 1.38(2) . ?
C81 C88 1.423(18) . ?
C82 C83 1.39(3) . ?
C83 C84 1.55(2) . ?
C83 C85 1.38(3) . ?
C85 C86 1.51(3) . ?
C85 C87 1.407(17) . ?
C87 C88 1.371(18) . ?
C89 C90 1.40(2) . ?
C89 C96 1.403(18) . ?
C90 C91 1.39(2) . ?
C91 C92 1.49(3) . ?
C91 C93 1.40(3) . ?
C93 C94 1.54(3) . ?
C93 C95 1.36(3) . ?
C95 C96 1.40(3) . ?
C96 C97 1.49(3) . ?
C99 C100 1.49(3) . ?
C102 C103 1.45(2) . ?
C103 C104 1.41(3) . ?
C103 C110 1.403(17) . ?
C104 C105 1.36(3) . ?
C105 C106 1.51(3) . ?
C105 C107 1.41(3) . ?
C107 C108 1.55(3) . ?
C107 C109 1.376(18) . ?
C109 C110 1.371(19) . ?
C111 C112 1.37(2) . ?
C111 C118 1.409(18) . ?
C112 C113 1.41(2) . ?
C113 C114 1.51(3) . ?
C113 C115 1.39(3) . ?
C115 C116 1.53(2) . ?
C115 C117 1.38(3) . ?
C117 C118 1.402(17) . ?
C118 C119 1.46(2) . ?
C121 C122 1.47(3) . ?
C124 C125 1.481(19) . ?
C125 C126 1.394(17) . ?
C126 C127 1.37(2) . ?
C127 C128 1.52(2) . ?
C127 C129 1.39(2) . ?
C129 C130 1.52(2) . ?
C129 C131 1.407(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
Zn1 Tb1 Zn2 110.10(4) . . ?
Zn3 Tb1 Zn1 129.97(4) . . ?
Zn3 Tb1 Zn2 119.72(4) . . ?
O1 Tb1 Zn1 34.42(19) . . ?
O1 Tb1 Zn2 93.0(2) . . ?
O1 Tb1 Zn3 138.9(2) . . ?
O1 Tb1 O4 93.3(3) . . ?
O1 Tb1 O6 164.4(3) . . ?
O2 Tb1 Zn1 36.5(2) . . ?
O2 Tb1 Zn2 125.11(19) . . ?
O2 Tb1 Zn3 103.7(2) . . ?
O2 Tb1 O1 70.8(3) . . ?
O2 Tb1 O4 93.0(3) . . ?
O2 Tb1 O6 96.3(3) . . ?
O3 Tb1 Zn1 122.1(2) . . ?
O3 Tb1 Zn2 34.69(18) . . ?
O3 Tb1 Zn3 102.4(2) . . ?
O3 Tb1 O1 90.8(3) . . ?
O3 Tb1 O2 153.8(3) . . ?
O3 Tb1 O4 68.9(2) . . ?
O3 Tb1 O6 104.2(3) . . ?
O4 Tb1 Zn1 91.52(19) . . ?
O4 Tb1 Zn2 34.17(18) . . ?
O4 Tb1 Zn3 127.8(2) . . ?
O4 Tb1 O6 96.2(3) . . ?
O5 Tb1 Zn1 110.1(2) . . ?
O5 Tb1 Zn2 128.6(2) . . ?
O5 Tb1 Zn3 38.2(2) . . ?
O5 Tb1 O1 102.6(3) . . ?
O5 Tb1 O2 106.2(3) . . ?
O5 Tb1 O3 95.7(3) . . ?
O5 Tb1 O4 158.2(3) . . ?
O5 Tb1 O6 72.0(3) . . ?
O6 Tb1 Zn1 132.60(19) . . ?
O6 Tb1 Zn2 101.79(18) . . ?
O6 Tb1 Zn3 33.80(18) . . ?
Cl1 Zn1 Tb1 114.74(13) . . ?
O1 Zn1 Tb1 39.0(2) . . ?
O1 Zn1 Cl1 108.1(3) . . ?
O1 Zn1 O2 78.3(3) . . ?
O1 Zn1 N1 89.7(4) . . ?
O1 Zn1 N2 140.1(5) . . ?
O2 Zn1 Tb1 39.49(18) . . ?
O2 Zn1 Cl1 105.7(2) . . ?
O2 Zn1 N1 145.8(5) . . ?
O2 Zn1 N2 89.8(5) . . ?
N1 Zn1 Tb1 120.1(3) . . ?
N1 Zn1 Cl1 108.4(4) . . ?
N2 Zn1 Tb1 117.8(4) . . ?
N2 Zn1 Cl1 111.7(5) . . ?
N2 Zn1 N1 79.1(7) . . ?
Cl2 Zn2 Tb1 115.42(10) . . ?
O3 Zn2 Tb1 38.08(18) . . ?
O3 Zn2 Cl2 102.2(2) . . ?
O3 Zn2 N3 89.0(4) . . ?
O3 Zn2 N4 153.2(4) . . ?
O4 Zn2 Tb1 39.10(19) . . ?
O4 Zn2 Cl2 118.6(3) . . ?
O4 Zn2 O3 77.2(3) . . ?
O4 Zn2 N3 134.9(4) . . ?
O4 Zn2 N4 90.7(4) . . ?
N3 Zn2 Tb1 116.3(3) . . ?
N3 Zn2 Cl2 106.2(3) . . ?
N3 Zn2 N4 82.8(5) . . ?
N4 Zn2 Tb1 126.1(3) . . ?
N4 Zn2 Cl2 104.6(3) . . ?
Cl3 Zn3 Tb1 115.48(13) . . ?
Cl3 Zn3 N6 101.7(4) . . ?
O5 Zn3 Tb1 39.47(18) . . ?
O5 Zn3 Cl3 106.8(2) . . ?
O5 Zn3 N6 151.5(4) . . ?
O6 Zn3 Tb1 39.9(2) . . ?
O6 Zn3 Cl3 112.2(3) . . ?
O6 Zn3 O5 79.4(3) . . ?
O6 Zn3 N5 133.0(5) . . ?
O6 Zn3 N6 90.8(4) . . ?
N5 Zn3 Tb1 114.2(4) . . ?
N5 Zn3 Cl3 114.8(4) . . ?
N5 Zn3 O5 87.1(5) . . ?
N5 Zn3 N6 80.2(5) . . ?
N6 Zn3 Tb1 125.7(3) . . ?
Zn1 O1 Tb1 106.6(3) . . ?
C22 O1 Tb1 134.2(7) . . ?
C22 O1 Zn1 119.0(7) . . ?
Zn1 O2 Tb1 104.0(3) . . ?
C1 O2 Tb1 143.6(7) . . ?
C1 O2 Zn1 112.2(7) . . ?
Zn2 O3 Tb1 107.2(3) . . ?
C42 O3 Tb1 136.4(7) . . ?
C42 O3 Zn2 116.4(6) . . ?
Zn2 O4 Tb1 106.7(3) . . ?
C30 O4 Tb1 129.8(6) . . ?
C30 O4 Zn2 122.8(6) . . ?
Zn3 O5 Tb1 102.4(3) . . ?
C45 O5 Tb1 143.9(8) . . ?
C45 O5 Zn3 113.7(7) . . ?
Zn3 O6 Tb1 106.3(3) . . ?
C66 O6 Tb1 135.0(7) . . ?
C66 O6 Zn3 117.4(7) . . ?
C12 N1 Zn1 111.1(15) . . ?
C12 N1 C13 102.9(17) . . ?
C12 N1 C14 111.7(15) . . ?
C13 N1 Zn1 112.4(11) . . ?
C14 N1 Zn1 106.3(11) . . ?
C14 N1 C13 112.6(18) . . ?
C9 N2 Zn1 111.3(10) . . ?
C9 N2 C11 112.0(16) . . ?
C10 N2 Zn1 111.7(13) . . ?
C10 N2 C9 108.7(18) . . ?
C10 N2 C11 113.2(17) . . ?
C11 N2 Zn1 99.7(12) . . ?
C34 N3 Zn2 102.6(9) . . ?
C35 N3 Zn2 110.0(10) . . ?
C35 N3 C34 110.3(11) . . ?
C35 N3 C36 111.3(14) . . ?
C36 N3 Zn2 112.1(7) . . ?
C36 N3 C34 110.3(11) . . ?
C31 N4 Zn2 110.4(7) . . ?
C31 N4 C32 108.5(13) . . ?
C31 N4 C33 108.6(11) . . ?
C32 N4 Zn2 112.8(9) . . ?
C32 N4 C33 109.5(11) . . ?
C33 N4 Zn2 107.0(9) . . ?
C53 N5 Zn3 113.7(9) . . ?
C53 N5 C54 108.5(15) . . ?
C54 N5 Zn3 107.3(11) . . ?
C55 N5 Zn3 105.7(11) . . ?
C55 N5 C53 110.2(16) . . ?
C55 N5 C54 111.4(16) . . ?
C56 N6 Zn3 107.1(12) . . ?
C57 N6 Zn3 113.8(11) . . ?
C57 N6 C56 109.2(15) . . ?
C58 N6 Zn3 106.7(8) . . ?
C58 N6 C56 109.9(15) . . ?
C58 N6 C57 110.1(15) . . ?
O2 C1 C7 120.3(14) . . ?
O2 C1 C8 120.7(12) . . ?
C7 C1 C8 118.9(13) . . ?
C4 C2 C3 121.1(19) . . ?
C4 C2 C8 117.5(19) . . ?
C8 C2 C3 121(2) . . ?
C2 C4 C5 121(2) . . ?
C6 C4 C2 121.5(18) . . ?
C6 C4 C5 118(2) . . ?
C4 C6 C7 122.0(18) . . ?
C1 C7 C6 118.6(18) . . ?
C1 C7 C9 119.8(14) . . ?
C6 C7 C9 121.4(16) . . ?
C1 C8 C2 121.5(17) . . ?
C7 C9 N2 113.2(15) . . ?
C12 C11 N2 111.9(19) . . ?
C11 C12 N1 107(2) . . ?
C15 C14 N1 111.3(13) . . ?
C16 C15 C14 122.7(18) . . ?
C22 C15 C14 120.2(14) . . ?
C22 C15 C16 117.0(17) . . ?
C17 C16 C15 125(2) . . ?
C16 C17 C18 125(4) . . ?
C16 C17 C19 116.2(18) . . ?
C19 C17 C18 118(3) . . ?
C17 C19 C20 122(3) . . ?
C17 C19 C21 122(2) . . ?
C21 C19 C20 116(3) . . ?
C22 C21 C19 120(2) . . ?
O1 C22 C15 119.5(12) . . ?
O1 C22 C21 121.1(13) . . ?
C21 C22 C15 119.3(13) . . ?
C24 C23 C30 123.3(13) . . ?
C23 C24 C25 120.0(15) . . ?
C23 C24 C26 117.7(15) . . ?
C26 C24 C25 122.3(14) . . ?
C24 C26 C27 120.8(18) . . ?
C28 C26 C24 118.8(13) . . ?
C28 C26 C27 120.5(17) . . ?
C26 C28 C29 123.4(14) . . ?
C28 C29 C30 117.5(13) . . ?
C28 C29 C31 120.6(12) . . ?
C30 C29 C31 121.9(11) . . ?
O4 C30 C23 121.4(10) . . ?
O4 C30 C29 119.3(11) . . ?
C23 C30 C29 119.3(11) . . ?
N4 C31 C29 113.7(11) . . ?
N4 C33 C34 111.5(10) . . ?
C33 C34 N3 110.9(12) . . ?
N3 C36 C43 111.3(13) . . ?
C43 C37 C38 122.9(14) . . ?
C37 C38 C39 121.2(19) . . ?
C40 C38 C37 118.4(14) . . ?
C40 C38 C39 120(2) . . ?
C38 C40 C41 119.1(15) . . ?
C38 C40 C44 121.2(14) . . ?
C41 C40 C44 119.6(14) . . ?
C40 C41 C42 122.3(13) . . ?
O3 C42 C41 121.0(10) . . ?
O3 C42 C43 120.3(11) . . ?
C43 C42 C41 118.7(11) . . ?
C37 C43 C36 122.1(13) . . ?
C42 C43 C36 119.4(12) . . ?
C42 C43 C37 118.4(14) . . ?
O5 C45 C46 122.4(11) . . ?
O5 C45 C52 118.1(12) . . ?
C46 C45 C52 119.4(12) . . ?
C45 C46 C47 121.2(16) . . ?
C46 C47 C48 120(2) . . ?
C49 C47 C46 119.6(19) . . ?
C49 C47 C48 120.6(18) . . ?
C47 C49 C50 122(2) . . ?
C51 C49 C47 118.8(14) . . ?
C51 C49 C50 119(2) . . ?
C49 C51 C52 121.7(16) . . ?
C45 C52 C53 120.0(12) . . ?
C51 C52 C45 119.3(16) . . ?
C51 C52 C53 120.6(14) . . ?
C52 C53 N5 111.5(14) . . ?
C56 C55 N5 115(2) . . ?
C55 C56 N6 110.2(15) . . ?
N6 C58 C59 111.5(12) . . ?
C60 C59 C58 121.4(13) . . ?
C60 C59 C66 118.9(14) . . ?
C66 C59 C58 119.7(12) . . ?
C59 C60 C61 123.6(14) . . ?
C60 C61 C62 119.5(17) . . ?
C60 C61 C63 117.8(13) . . ?
C63 C61 C62 122.7(18) . . ?
C61 C63 C64 121.6(14) . . ?
C65 C63 C61 118.8(14) . . ?
C65 C63 C64 119.6(14) . . ?
C66 C65 C63 122.3(12) . . ?
O6 C66 C59 120.8(11) . . ?
O6 C66 C65 120.6(10) . . ?
C59 C66 C65 118.6(11) . . ?
Zn4 Tb2 Zn5 110.11(4) . . ?
Zn6 Tb2 Zn4 129.89(4) . . ?
Zn6 Tb2 Zn5 119.63(4) . . ?
O7 Tb2 Zn4 36.16(19) . . ?
O7 Tb2 Zn5 124.91(19) . . ?
O7 Tb2 Zn6 103.37(19) . . ?
O7 Tb2 O9 92.5(3) . . ?
O7 Tb2 O11 97.2(3) . . ?
O8 Tb2 Zn4 34.42(19) . . ?
O8 Tb2 Zn5 93.93(19) . . ?
O8 Tb2 Zn6 138.8(2) . . ?
O8 Tb2 O7 70.4(3) . . ?
O8 Tb2 O9 93.8(3) . . ?
O8 Tb2 O11 165.0(2) . . ?
O9 Tb2 Zn4 91.0(2) . . ?
O9 Tb2 Zn5 34.3(2) . . ?
O9 Tb2 Zn6 127.4(2) . . ?
O9 Tb2 O11 95.2(3) . . ?
O10 Tb2 Zn4 121.6(2) . . ?
O10 Tb2 Zn5 34.73(19) . . ?
O10 Tb2 Zn6 103.44(19) . . ?
O10 Tb2 O7 153.1(3) . . ?
O10 Tb2 O8 90.8(3) . . ?
O10 Tb2 O9 69.0(3) . . ?
O10 Tb2 O11 103.7(3) . . ?
O10 Tb2 O12 96.9(3) . . ?
O11 Tb2 Zn4 133.22(18) . . ?
O11 Tb2 Zn5 100.30(17) . . ?
O11 Tb2 Zn6 33.86(17) . . ?
O12 Tb2 Zn4 110.6(2) . . ?
O12 Tb2 Zn5 129.3(2) . . ?
O12 Tb2 Zn6 37.6(2) . . ?
O12 Tb2 O7 105.8(3) . . ?
O12 Tb2 O8 103.1(3) . . ?
O12 Tb2 O9 158.3(3) . . ?
O12 Tb2 O11 71.5(3) . . ?
Cl4 Zn4 Tb2 115.86(12) . . ?
O7 Zn4 Tb2 39.79(19) . . ?
O7 Zn4 Cl4 106.5(2) . . ?
O7 Zn4 N7 89.1(5) . . ?
O7 Zn4 N8 145.3(5) . . ?
O8 Zn4 Tb2 38.58(19) . . ?
O8 Zn4 Cl4 108.1(3) . . ?
O8 Zn4 O7 78.1(3) . . ?
O8 Zn4 N7 139.8(5) . . ?
O8 Zn4 N8 90.3(5) . . ?
N7 Zn4 Tb2 116.8(4) . . ?
N7 Zn4 Cl4 112.1(5) . . ?
N7 Zn4 N8 78.8(7) . . ?
N8 Zn4 Tb2 119.6(4) . . ?
N8 Zn4 Cl4 108.2(4) . . ?
Cl5 Zn5 Tb2 115.10(9) . . ?
O9 Zn5 Tb2 39.20(19) . . ?
O9 Zn5 Cl5 120.0(3) . . ?
O9 Zn5 O10 76.9(3) . . ?
O9 Zn5 N9 90.5(4) . . ?
O9 Zn5 N10 133.8(4) . . ?
O10 Zn5 Tb2 37.74(17) . . ?
O10 Zn5 Cl5 101.6(2) . . ?
O10 Zn5 N9 154.4(4) . . ?
O10 Zn5 N10 89.4(4) . . ?
N9 Zn5 Tb2 126.8(4) . . ?
N9 Zn5 Cl5 104.0(3) . . ?
N10 Zn5 Tb2 116.4(4) . . ?
N10 Zn5 Cl5 105.9(3) . . ?
N10 Zn5 N9 83.3(6) . . ?
Cl6 Zn6 Tb2 115.02(11) . . ?
Cl6 Zn6 N11 103.3(3) . . ?
O11 Zn6 Tb2 39.55(19) . . ?
O11 Zn6 Cl6 112.4(2) . . ?
O11 Zn6 O12 78.7(2) . . ?
O11 Zn6 N11 90.5(3) . . ?
O11 Zn6 N12 135.6(4) . . ?
O12 Zn6 Tb2 39.14(17) . . ?
O12 Zn6 Cl6 105.0(2) . . ?
O12 Zn6 N11 151.8(4) . . ?
N11 Zn6 Tb2 124.9(3) . . ?
N12 Zn6 Tb2 116.1(3) . . ?
N12 Zn6 Cl6 111.9(3) . . ?
N12 Zn6 O12 88.9(4) . . ?
N12 Zn6 N11 80.8(4) . . ?
Zn4 O7 Tb2 104.0(3) . . ?
C88 O7 Tb2 142.1(7) . . ?
C88 O7 Zn4 113.7(7) . . ?
Zn4 O8 Tb2 107.0(3) . . ?
C67 O8 Tb2 133.4(7) . . ?
C67 O8 Zn4 119.3(7) . . ?
Zn5 O9 Tb2 106.5(3) . . ?
C110 O9 Tb2 130.2(7) . . ?
C110 O9 Zn5 122.1(7) . . ?
Zn5 O10 Tb2 107.5(3) . . ?
C89 O10 Tb2 136.1(7) . . ?
C89 O10 Zn5 116.3(6) . . ?
Zn6 O11 Tb2 106.6(3) . . ?
C1AA O11 Tb2 134.4(6) . . ?
C1AA O11 Zn6 118.5(6) . . ?
Zn6 O12 Tb2 103.2(3) . . ?
C111 O12 Tb2 143.9(8) . . ?
C111 O12 Zn6 112.9(7) . . ?
C78 N7 Zn4 100.5(12) . . ?
C79 N7 Zn4 110.6(13) . . ?
C79 N7 C78 114.4(18) . . ?
C79 N7 C80 109.9(19) . . ?
C80 N7 Zn4 111.6(10) . . ?
C80 N7 C78 109.5(15) . . ?
C75 N8 Zn4 108.2(10) . . ?
C76 N8 Zn4 113.1(11) . . ?
C76 N8 C75 109.3(18) . . ?
C77 N8 Zn4 115.5(14) . . ?
C77 N8 C75 109.4(16) . . ?
C77 N8 C76 101.1(16) . . ?
C100 N9 Zn5 106.0(12) . . ?
C101 N9 Zn5 113.1(10) . . ?
C101 N9 C100 108.9(12) . . ?
C102 N9 Zn5 109.1(7) . . ?
C102 N9 C100 110.2(13) . . ?
C102 N9 C101 109.5(15) . . ?
C97 N10 Zn5 111.5(8) . . ?
C97 N10 C98 109.1(16) . . ?
C97 N10 C99 111.8(13) . . ?
C98 N10 Zn5 111.7(11) . . ?
C99 N10 Zn5 102.7(11) . . ?
C99 N10 C98 109.9(13) . . ?
C122 N11 Zn6 107.2(9) . . ?
C122 N11 C124 109.8(13) . . ?
C123 N11 Zn6 113.3(10) . . ?
C123 N11 C122 109.4(13) . . ?
C123 N11 C124 110.5(12) . . ?
C124 N11 Zn6 106.6(7) . . ?
C119 N12 Zn6 112.4(8) . . ?
C119 N12 C120 109.4(11) . . ?
C119 N12 C121 109.0(12) . . ?
C120 N12 Zn6 109.7(9) . . ?
C120 N12 C121 110.4(13) . . ?
C121 N12 Zn6 106.0(8) . . ?
O11 C1AA C125 121.3(10) . . ?
O11 C1AA C131 120.2(9) . . ?
C125 C1AA C131 118.5(10) . . ?
O8 C67 C68 120.7(12) . . ?
O8 C67 C74 120.7(13) . . ?
C68 C67 C74 118.6(13) . . ?
C69 C68 C67 123.4(19) . . ?
C68 C69 C70 120(3) . . ?
C68 C69 C71 117(2) . . ?
C71 C69 C70 123(2) . . ?
C69 C71 C72 117(3) . . ?
C73 C71 C69 118.4(17) . . ?
C73 C71 C72 125(3) . . ?
C71 C73 C74 124(2) . . ?
C67 C74 C75 119.3(14) . . ?
C73 C74 C67 118(2) . . ?
C73 C74 C75 122.7(18) . . ?
C74 C75 N8 112.2(14) . . ?
N8 C77 C78 106.1(18) . . ?
C77 C78 N7 112.4(18) . . ?
N7 C80 C81 112.8(14) . . ?
C82 C81 C80 122.0(15) . . ?
C82 C81 C88 118.1(17) . . ?
C88 C81 C80 119.8(14) . . ?
C81 C82 C83 122.9(16) . . ?
C82 C83 C84 120(2) . . ?
C85 C83 C82 118.7(14) . . ?
C85 C83 C84 121(2) . . ?
C83 C85 C86 122.6(16) . . ?
C83 C85 C87 119.7(17) . . ?
C87 C85 C86 117.8(17) . . ?
C88 C87 C85 121.6(14) . . ?
O7 C88 C81 118.4(12) . . ?
O7 C88 C87 122.6(10) . . ?
C87 C88 C81 119.0(12) . . ?
O10 C89 C90 120.9(10) . . ?
O10 C89 C96 119.6(13) . . ?
C90 C89 C96 119.5(12) . . ?
C91 C90 C89 122.6(14) . . ?
C90 C91 C92 120.5(17) . . ?
C90 C91 C93 117.6(19) . . ?
C93 C91 C92 121.9(17) . . ?
C91 C93 C94 120(3) . . ?
C95 C93 C91 119.7(16) . . ?
C95 C93 C94 120(2) . . ?
C93 C95 C96 123.7(17) . . ?
C89 C96 C95 116.5(17) . . ?
C89 C96 C97 119.5(14) . . ?
C95 C96 C97 123.9(15) . . ?
N10 C97 C96 112.8(14) . . ?
N10 C99 C100 112.4(14) . . ?
N9 C100 C99 112.0(11) . . ?
C103 C102 N9 115.1(12) . . ?
C104 C103 C102 120.8(14) . . ?
C110 C103 C102 122.2(14) . . ?
C110 C103 C104 116.9(17) . . ?
C105 C104 C103 123.1(16) . . ?
C104 C105 C106 120(2) . . ?
C104 C105 C107 119.0(16) . . ?
C107 C105 C106 121(3) . . ?
C105 C107 C108 123.4(17) . . ?
C109 C107 C105 118.4(19) . . ?
C109 C107 C108 118.1(17) . . ?
C110 C109 C107 123.0(14) . . ?
O9 C110 C103 119.3(13) . . ?
O9 C110 C109 121.2(10) . . ?
C109 C110 C103 119.5(12) . . ?
O12 C111 C118 118.3(11) . . ?
C112 C111 O12 122.3(11) . . ?
C112 C111 C118 119.3(11) . . ?
C111 C112 C113 121.7(14) . . ?
C112 C113 C114 119.7(18) . . ?
C115 C113 C112 118.9(16) . . ?
C115 C113 C114 121.3(16) . . ?
C113 C115 C116 121.4(19) . . ?
C117 C115 C113 119.2(13) . . ?
C117 C115 C116 119.1(17) . . ?
C115 C117 C118 122.3(14) . . ?
C111 C118 C119 120.2(10) . . ?
C117 C118 C111 118.3(13) . . ?
C117 C118 C119 121.2(13) . . ?
C118 C119 N12 112.6(11) . . ?
C122 C121 N12 112.6(15) . . ?
N11 C122 C121 111.1(12) . . ?
C125 C124 N11 111.1(11) . . ?
C1AA C125 C124 120.1(10) . . ?
C126 C125 C1AA 118.5(12) . . ?
C126 C125 C124 121.4(11) . . ?
C127 C126 C125 123.4(13) . . ?
C126 C127 C128 120.2(16) . . ?
C126 C127 C129 118.6(12) . . ?
C129 C127 C128 121.2(16) . . ?
C127 C129 C130 121.8(13) . . ?
C127 C129 C131 118.9(13) . . ?
C131 C129 C130 119.0(14) . . ?
C1AA C131 C129 121.7(11) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.682
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_2-delta
_database_code_depnum_ccdc_archive 'CCDC 1559742'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H90 Cl3 N6 O6 Tb Zn3, O'
_chemical_formula_sum            'C66 H92 Cl3 N6 O7 Tb Zn3'
_chemical_formula_weight         1542.83
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOZnTbCl
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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.3376(3)
_cell_length_b                   16.2163(4)
_cell_length_c                   19.4135(5)
_cell_angle_alpha                74.718(2)
_cell_angle_beta                 82.879(2)
_cell_angle_gamma                81.239(2)
_cell_volume                     3688.67(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27456
_cell_measurement_temperature    100.2(9)
_cell_measurement_theta_max      28.5280
_cell_measurement_theta_min      3.7980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (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    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68370
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  26.00   1.00   21.84    --    9.97 -38.00 120.00   85
  2  ω    -20.00  51.00   1.00   21.84    --    9.97 -99.00-120.00   71
  3  ω    -15.00  81.00   1.00   21.84    --    9.97  38.00 -60.00   96
  4  ω    -20.00  86.00   1.00   21.84    --    9.97  77.00  30.00  106
  5  ω    -15.00  84.00   1.00   21.84    --    9.97  38.00-180.00   99
  6  ω    -88.00 -39.00   1.00   21.84    --  -11.85 154.00-162.94   49
  7  ω    -36.00  56.00   1.00   21.84    --  -11.85  38.00  30.00   92
  8  ω    -88.00 -42.00   1.00   21.84    --  -11.85 154.00  48.59   46
  9  ω    -88.00 -56.00   1.00   21.84    --  -11.85 154.00 -42.71   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0272806000
_diffrn_orient_matrix_UB_12      0.0164049000
_diffrn_orient_matrix_UB_13      0.0226548000
_diffrn_orient_matrix_UB_21      0.0513007000
_diffrn_orient_matrix_UB_22      -0.0195436000
_diffrn_orient_matrix_UB_23      -0.0126909000
_diffrn_orient_matrix_UB_31      0.0058426000
_diffrn_orient_matrix_UB_32      0.0379164000
_diffrn_orient_matrix_UB_33      -0.0277789000
_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         0.868
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                29069
_reflns_number_total             34214
_reflns_odcompleteness_completeness 99.77
_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.
 
 _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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.382
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Flack x determined using 10986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1594
_refine_ls_number_reflns         34214
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+11.4748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C76
 1.5 with sigma of 0.005
 N3-C123 = N4-C10
 1.501 with sigma of 0.005
 C123-C10
 1.421 with sigma of 0.005
 C77-C78
 1.422 with sigma of 0.01
 C78-N8
 1.446 with sigma of 0.01
 C76-C77
 2.446 with sigma of 0.01
3. Rigid bond restraints
 C77, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C54, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C78, C82, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N4 \\sim C10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C122) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim
Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(O3W) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O1W) \\sim Ueq,
Uanis(O2W) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C116) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C120) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C76) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C126)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O2W(0.5) O3W(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,
 H33B), C35(H35A,H35B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C65(H65A,H65B), C123(H12C,H12D), C75(H75A,H75B), C77(H77A,
 H77B), C78(H78A,H78B), C80(H80A,H80B), C97(H97A,H97B), C99(H99A,H99B),
 C100(H10C,H10D), C102(H10H,H10I), C119(H11J,H11K), C121(H12H,H12I), C122(H12J,
 H12K), C124(H12L,H12M)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C14(H14), C19(H19), C23(H23), C28(H28), C37(H37), C42(H42),
 C45(H45), C50(H50), C59(H59), C63(H63), C68(H68), C73(H73), C82(H82), C87(H87),
  C90(H90), C95(H95), C104(H104), C109(H109), C112(H112), C117(H117),
 C126(H126), C131(H131)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C0AA(H0AA,H0AB,
 H0AC), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C79(H79A,
 H79B,H79C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C92(H92A,H92B,H92C),
 C94(H94A,H94B,H94C), C98(H98A,H98B,H98C), C101(H10E,H10F,H10G), C106(H10J,H10K,
 H10L), C108(H10M,H10N,H10O), C114(H11D,H11E,H11F), C116(H11G,H11H,H11I),
 C120(H12E,H12F,H12G), C128(H12N,H12O,H12P), C130(H13A,H13B,H13C)
;
_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
Tb1 Tb 0.36922(3) 0.24258(3) 0.24552(2) 0.02383(13) Uani 1 1 d . . . . .
Zn1 Zn 0.26458(11) 0.09379(8) 0.39346(7) 0.0311(3) Uani 1 1 d . . . . .
Zn2 Zn 0.64008(13) 0.26460(11) 0.26726(8) 0.0367(4) Uani 1 1 d . . . . .
Zn3 Zn 0.25784(12) 0.34914(10) 0.08531(7) 0.0378(4) Uani 1 1 d . . . . .
Cl1 Cl 0.0830(3) 0.1166(2) 0.41688(18) 0.0517(9) Uani 1 1 d . . . . .
Cl2 Cl 0.7364(3) 0.3308(3) 0.16701(19) 0.0572(11) Uani 1 1 d . . . A -1
Cl3 Cl 0.3249(4) 0.4692(2) 0.02650(19) 0.0563(10) Uani 1 1 d . . . B -1
O1 O 0.3218(7) 0.2130(5) 0.3660(4) 0.0353(19) Uani 1 1 d . . . . .
O2 O 0.2929(6) 0.1168(5) 0.2804(4) 0.0284(16) Uani 1 1 d . . . . .
O3 O 0.4841(6) 0.3332(5) 0.2556(4) 0.0295(16) Uani 1 1 d . . . . .
O4 O 0.5456(6) 0.1728(5) 0.2606(4) 0.0347(18) Uani 1 1 d . . . . .
O5 O 0.2371(7) 0.3474(5) 0.1971(4) 0.0354(19) Uani 1 1 d . . . . .
O6 O 0.3788(6) 0.2540(5) 0.1235(4) 0.0324(18) Uani 1 1 d . . . . .
N1 N 0.6587(10) 0.3281(8) 0.3503(6) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.7602(9) 0.1644(8) 0.3218(6) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.3466(12) 0.0618(8) 0.4907(8) 0.075(4) Uani 1 1 d D U . . .
N4 N 0.3259(12) -0.0420(9) 0.4062(7) 0.076(4) Uani 1 1 d D U . . .
N5 N 0.0847(11) 0.3562(11) 0.0867(8) 0.072(4) Uani 1 1 d . . . . .
N6 N 0.2427(11) 0.2881(9) -0.0057(7) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.3261(11) 0.2520(8) 0.4188(7) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.2776(16) 0.3325(12) 0.4168(12) 0.081(6) Uani 1 1 d . . . . .
H2 H 0.2350 0.3615 0.3793 0.097 Uiso 1 1 calc R . . . .
C3 C 0.289(2) 0.3732(15) 0.4690(15) 0.101(7) Uani 1 1 d . U . . .
C4 C 0.231(4) 0.470(2) 0.459(3) 0.202(17) Uani 1 1 d . U . . .
H4A H 0.2550 0.5038 0.4124 0.302 Uiso 1 1 calc GR . . . .
H4B H 0.2503 0.4937 0.4953 0.302 Uiso 1 1 calc GR . . . .
H4C H 0.1526 0.4704 0.4624 0.302 Uiso 1 1 calc GR . . . .
C5 C 0.341(3) 0.333(2) 0.5256(15) 0.113(8) Uani 1 1 d . U . . .
C6 C 0.358(3) 0.379(3) 0.585(2) 0.184(16) Uani 1 1 d . U . . .
H6A H 0.2872 0.3963 0.6074 0.276 Uiso 1 1 calc GR . . . .
H6B H 0.3939 0.4294 0.5629 0.276 Uiso 1 1 calc GR . . . .
H6C H 0.4019 0.3405 0.6199 0.276 Uiso 1 1 calc GR . . . .
C7 C 0.3902(16) 0.2493(19) 0.5314(10) 0.085(7) Uani 1 1 d . . . . .
H7 H 0.4284 0.2212 0.5712 0.102 Uiso 1 1 calc R . . . .
C8 C 0.3839(11) 0.2055(10) 0.4791(7) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.2678(16) 0.0678(14) 0.5557(10) 0.087(6) Uani 1 1 d . U . . .
H9A H 0.2231 0.1228 0.5464 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.3087 0.0616 0.5961 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.2214 0.0228 0.5658 0.131 Uiso 1 1 calc GR . . . .
C10 C 0.4200(13) -0.0516(12) 0.4518(8) 0.075(5) Uani 1 1 d D U . . .
H10A H 0.4551 -0.1107 0.4607 0.090 Uiso 1 1 calc R . . . .
H10B H 0.4740 -0.0149 0.4249 0.090 Uiso 1 1 calc R . . . .
C11 C 0.2378(19) -0.0954(13) 0.4394(12) 0.093(6) Uani 1 1 d . U . . .
H11A H 0.2156 -0.0880 0.4868 0.140 Uiso 1 1 calc GR . . . .
H11B H 0.2645 -0.1548 0.4422 0.140 Uiso 1 1 calc GR . . . .
H11C H 0.1760 -0.0781 0.4110 0.140 Uiso 1 1 calc GR . . . .
C12 C 0.3658(17) -0.0591(9) 0.3336(9) 0.069(5) Uani 1 1 d . . . . .
H12A H 0.4303 -0.0302 0.3145 0.083 Uiso 1 1 calc R . . . .
H12B H 0.3873 -0.1205 0.3396 0.083 Uiso 1 1 calc R . . . .
C13 C 0.2809(14) -0.0291(10) 0.2816(9) 0.060(5) Uani 1 1 d . . . . .
C14 C 0.2284(16) -0.0888(11) 0.2606(10) 0.067(5) Uani 1 1 d . U . . .
H14 H 0.2527 -0.1473 0.2759 0.080 Uiso 1 1 calc R . . . .
C15 C 0.1464(17) -0.0640(13) 0.2202(11) 0.074(5) Uani 1 1 d . U . . .
C16 C 0.0828(19) -0.1357(14) 0.2089(13) 0.095(7) Uani 1 1 d . U . . .
H16A H 0.0151 -0.1378 0.2393 0.143 Uiso 1 1 calc GR . . . .
H16B H 0.1274 -0.1906 0.2209 0.143 Uiso 1 1 calc GR . . . .
H16C H 0.0670 -0.1227 0.1597 0.143 Uiso 1 1 calc GR . . . .
C17 C 0.1118(13) 0.0217(12) 0.1919(9) 0.061(4) Uani 1 1 d . U . . .
C18 C 0.018(2) 0.0554(19) 0.1459(13) 0.101(8) Uani 1 1 d . U . . .
H18A H -0.0477 0.0343 0.1712 0.151 Uiso 1 1 calc GR . . . .
H18B H 0.0343 0.0365 0.1025 0.151 Uiso 1 1 calc GR . . . .
H18C H 0.0085 0.1173 0.1345 0.151 Uiso 1 1 calc GR . . . .
C19 C 0.1645(11) 0.0854(10) 0.2098(7) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.1431 0.1437 0.1907 0.055 Uiso 1 1 calc R . . . .
C20 C 0.2480(10) 0.0595(8) 0.2560(6) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.4761(11) 0.4184(8) 0.2550(8) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.4342(12) 0.4811(8) 0.1962(8) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.4182 0.4646 0.1566 0.057 Uiso 1 1 calc R . . . .
C24 C 0.417(2) 0.5675(12) 0.1968(13) 0.091(8) Uani 1 1 d . . . . .
C25 C 0.3588(19) 0.6330(11) 0.1371(13) 0.099(7) Uani 1 1 d . U . . .
H25A H 0.4088 0.6722 0.1103 0.148 Uiso 1 1 calc GR . . . .
H25B H 0.2962 0.6644 0.1573 0.148 Uiso 1 1 calc GR . . . .
H25C H 0.3348 0.6036 0.1058 0.148 Uiso 1 1 calc GR . . . .
C26 C 0.446(3) 0.5928(16) 0.2490(16) 0.116(8) Uani 1 1 d . U . . .
C27 C 0.437(3) 0.6877(18) 0.249(2) 0.176(14) Uani 1 1 d . U . . .
H27A H 0.5027 0.7107 0.2252 0.265 Uiso 1 1 calc GR . . . .
H27B H 0.4272 0.6932 0.2973 0.265 Uiso 1 1 calc GR . . . .
H27C H 0.3746 0.7188 0.2240 0.265 Uiso 1 1 calc GR . . . .
C28 C 0.494(2) 0.5272(16) 0.3102(15) 0.113(8) Uani 1 1 d . U . . .
H28 H 0.5149 0.5448 0.3479 0.136 Uiso 1 1 calc R . . . .
C29 C 0.5071(18) 0.4410(10) 0.3119(13) 0.080(6) Uani 1 1 d . . . . .
C30 C 0.5532(16) 0.3737(10) 0.3735(10) 0.063(5) Uani 1 1 d . . . . .
H30A H 0.5647 0.4006 0.4107 0.076 Uiso 1 1 calc R . . . .
H30B H 0.5010 0.3326 0.3934 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7461(18) 0.3844(14) 0.3261(11) 0.086(6) Uani 1 1 d . U . . .
H31A H 0.8139 0.3508 0.3150 0.129 Uiso 1 1 calc GR . . . .
H31B H 0.7552 0.4109 0.3634 0.129 Uiso 1 1 calc GR . . . .
H31C H 0.7262 0.4282 0.2841 0.129 Uiso 1 1 calc GR . . . .
C32 C 0.6960(12) 0.2526(9) 0.4099(6) 0.047(3) Uani 1 1 d . . . . .
H32A H 0.6350 0.2198 0.4299 0.056 Uiso 1 1 calc R . . . .
H32B H 0.7186 0.2735 0.4477 0.056 Uiso 1 1 calc R . . . .
C33 C 0.7915(12) 0.1941(14) 0.3835(7) 0.076(6) Uani 1 1 d . . . . .
H33A H 0.8551 0.2250 0.3680 0.091 Uiso 1 1 calc R . . . .
H33B H 0.8109 0.1445 0.4224 0.091 Uiso 1 1 calc R . . . .
C34 C 0.8649(10) 0.1507(11) 0.2783(8) 0.062(5) Uani 1 1 d . . . . .
H34A H 0.8516 0.1312 0.2379 0.093 Uiso 1 1 calc GR . . . .
H34B H 0.9151 0.1082 0.3070 0.093 Uiso 1 1 calc GR . . . .
H34C H 0.8962 0.2040 0.2617 0.093 Uiso 1 1 calc GR . . . .
C35 C 0.7120(11) 0.0815(9) 0.3507(7) 0.050(4) Uani 1 1 d . . . . .
H35A H 0.7669 0.0388 0.3761 0.060 Uiso 1 1 calc R . . . .
H35B H 0.6503 0.0903 0.3853 0.060 Uiso 1 1 calc R . . . .
C36 C 0.6749(11) 0.0477(9) 0.2976(7) 0.047(4) Uani 1 1 d . . . . .
C37 C 0.7191(13) -0.0349(9) 0.2873(8) 0.054(4) Uani 1 1 d . . . . .
H37 H 0.7770 -0.0653 0.3137 0.065 Uiso 1 1 calc R . . . .
C38 C 0.6817(15) -0.0719(10) 0.2413(9) 0.059(4) Uani 1 1 d . . . . .
C39 C 0.736(2) -0.1618(12) 0.2360(11) 0.094(8) Uani 1 1 d . . . . .
H39A H 0.7868 -0.1841 0.2723 0.141 Uiso 1 1 calc GR . . . .
H39B H 0.7753 -0.1580 0.1896 0.141 Uiso 1 1 calc GR . . . .
H39C H 0.6808 -0.1995 0.2429 0.141 Uiso 1 1 calc GR . . . .
C40 C 0.5960(14) -0.0271(9) 0.2009(8) 0.056(4) Uani 1 1 d . . . . .
C41 C 0.5451(16) -0.0654(10) 0.1517(9) 0.068(5) Uani 1 1 d . . . . .
H41A H 0.5257 -0.1211 0.1774 0.102 Uiso 1 1 calc GR . . . .
H41B H 0.5969 -0.0710 0.1116 0.102 Uiso 1 1 calc GR . . . .
H41C H 0.4802 -0.0284 0.1350 0.102 Uiso 1 1 calc GR . . . .
C42 C 0.5531(11) 0.0532(8) 0.2086(7) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.4967 0.0831 0.1807 0.053 Uiso 1 1 calc R . . . .
C43 C 0.5891(10) 0.0927(8) 0.2558(6) 0.038(3) Uani 1 1 d . . . . .
C44 C 0.1528(10) 0.4032(8) 0.2168(7) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.1725(14) 0.4688(12) 0.2490(10) 0.069(5) Uani 1 1 d . . . . .
H45 H 0.2432 0.4704 0.2603 0.083 Uiso 1 1 calc R . . . .
C46 C 0.0882(18) 0.5297(13) 0.2634(13) 0.093(7) Uani 1 1 d . . . . .
C47 C 0.113(2) 0.6024(19) 0.2951(19) 0.138(10) Uani 1 1 d . U . . .
H47A H 0.0925 0.6574 0.2633 0.208 Uiso 1 1 calc GR . . . .
H47B H 0.1908 0.5959 0.3006 0.208 Uiso 1 1 calc GR . . . .
H47C H 0.0726 0.5990 0.3410 0.208 Uiso 1 1 calc GR . . . .
C48 C -0.0193(13) 0.5299(11) 0.2461(10) 0.067(5) Uani 1 1 d . . . . .
C49 C -0.1158(16) 0.5957(13) 0.2630(13) 0.096(7) Uani 1 1 d . . . . .
H49A H -0.1811 0.5864 0.2454 0.144 Uiso 1 1 calc GR . . . .
H49B H -0.0988 0.6529 0.2402 0.144 Uiso 1 1 calc GR . . . .
H49C H -0.1276 0.5888 0.3139 0.144 Uiso 1 1 calc GR . . . .
C50 C -0.0362(13) 0.4668(11) 0.2127(8) 0.063(5) Uani 1 1 d . . . . .
H50 H -0.1070 0.4657 0.2013 0.076 Uiso 1 1 calc R . . . .
C51 C 0.0455(11) 0.4070(9) 0.1960(7) 0.049(4) Uani 1 1 d . . . . .
C52 C 0.0305(12) 0.3403(13) 0.1602(10) 0.071(5) Uani 1 1 d . U . . .
H52A H -0.0475 0.3392 0.1587 0.085 Uiso 1 1 calc R . . . .
H52B H 0.0608 0.2843 0.1879 0.085 Uiso 1 1 calc R . . . .
C53 C 0.0385(15) 0.4432(14) 0.0493(10) 0.088(6) Uani 1 1 d . U . C -1
H53A H 0.0843 0.4842 0.0534 0.131 Uiso 1 1 calc GR . . C -1
H53B H -0.0343 0.4565 0.0706 0.131 Uiso 1 1 calc GR . . C -1
H53C H 0.0355 0.4456 -0.0003 0.131 Uiso 1 1 calc GR . . C -1
C54 C 0.0591(15) 0.2881(15) 0.0534(13) 0.090(6) Uani 1 1 d . U . . .
H54A H 0.0745 0.2316 0.0856 0.108 Uiso 1 1 calc R . . . .
H54B H -0.0183 0.2974 0.0453 0.108 Uiso 1 1 calc R . . . .
C55 C 0.1249(17) 0.2921(16) -0.0132(11) 0.089(6) Uani 1 1 d . U . . .
H55A H 0.1011 0.3454 -0.0474 0.106 Uiso 1 1 calc R . . . .
H55B H 0.1136 0.2446 -0.0321 0.106 Uiso 1 1 calc R . . . .
C56 C 0.2974(17) 0.3349(12) -0.0758(8) 0.072(5) Uani 1 1 d . . . . .
H56A H 0.2896 0.3953 -0.0781 0.109 Uiso 1 1 calc GR . . . .
H56B H 0.2633 0.3262 -0.1147 0.109 Uiso 1 1 calc GR . . . .
H56C H 0.3741 0.3129 -0.0792 0.109 Uiso 1 1 calc GR . . . .
C57 C 0.2954(15) 0.1979(10) 0.0146(9) 0.056(4) Uani 1 1 d . . . . .
H57A H 0.2851 0.1684 -0.0211 0.067 Uiso 1 1 calc R . . . .
H57B H 0.2609 0.1684 0.0603 0.067 Uiso 1 1 calc R . . . .
C58 C 0.4164(13) 0.1950(9) 0.0203(6) 0.046(3) Uani 1 1 d . . . . .
C59 C 0.4952(19) 0.1639(10) -0.0276(8) 0.072(5) Uani 1 1 d . . . . .
H59 H 0.4720 0.1461 -0.0645 0.087 Uiso 1 1 calc R . . . .
C60 C 0.6899(18) 0.1199(14) -0.0739(10) 0.086(6) Uani 1 1 d . . . . .
H60A H 0.7414 0.1595 -0.0972 0.129 Uiso 1 1 calc GR . . . .
H60B H 0.6500 0.1086 -0.1092 0.129 Uiso 1 1 calc GR . . . .
H60C H 0.7288 0.0670 -0.0485 0.129 Uiso 1 1 calc GR . . . .
C61 C 0.6448(12) 0.1900(8) 0.0304(7) 0.050(4) Uani 1 1 d . . . . .
C62 C 0.7637(15) 0.1841(12) 0.0395(10) 0.076(5) Uani 1 1 d . . . . .
H62A H 0.7727 0.2142 0.0745 0.113 Uiso 1 1 calc GR . . . .
H62B H 0.8019 0.2096 -0.0054 0.113 Uiso 1 1 calc GR . . . .
H62C H 0.7934 0.1247 0.0554 0.113 Uiso 1 1 calc GR . . . .
C63 C 0.5647(11) 0.2234(8) 0.0773(6) 0.040(3) Uani 1 1 d . . . . .
H63 H 0.5879 0.2453 0.1120 0.048 Uiso 1 1 calc R . . . .
C64 C 0.4513(11) 0.2254(7) 0.0740(6) 0.035(3) Uani 1 1 d . . . . .
C65 C 0.4319(12) 0.1180(10) 0.4829(11) 0.076(6) Uani 1 1 d . . . . .
H65A H 0.4762 0.0977 0.5234 0.091 Uiso 1 1 calc R . . . .
H65B H 0.4798 0.1159 0.4397 0.091 Uiso 1 1 calc R . . . .
C66 C 0.6103(16) 0.1585(10) -0.0219(8) 0.061(4) Uani 1 1 d . . . . .
C123 C 0.3893(15) -0.0307(9) 0.5183(9) 0.092(6) Uani 1 1 d D U . . .
H12C H 0.4518 -0.0380 0.5460 0.110 Uiso 1 1 calc R . . . .
H12D H 0.3327 -0.0638 0.5465 0.110 Uiso 1 1 calc R . . . .
Tb2 Tb 0.64263(3) -0.24080(3) -0.24460(2) 0.02021(11) Uani 1 1 d . . . . .
Zn4 Zn 0.75189(12) -0.38702(9) -0.09569(7) 0.0352(3) Uani 1 1 d . . . . .
Zn5 Zn 0.74849(10) -0.06257(7) -0.36053(6) 0.0226(2) Uani 1 1 d . . . . .
Zn6 Zn 0.37424(13) -0.27778(10) -0.25894(10) 0.0446(5) Uani 1 1 d . . . . .
Cl4 Cl 0.9334(3) -0.4239(3) -0.1053(2) 0.0621(11) Uani 1 1 d . . . . .
Cl5 Cl 0.6887(3) -0.02529(19) -0.46941(14) 0.0376(7) Uani 1 1 d . . . D -1
Cl6 Cl 0.2786(3) -0.1706(2) -0.3354(2) 0.0540(11) Uani 1 1 d . . . . .
O7 O 0.7197(7) -0.2527(5) -0.1402(4) 0.0312(17) Uani 1 1 d . . . . .
O8 O 0.7002(7) -0.3811(5) -0.1954(4) 0.0323(17) Uani 1 1 d . . . . .
O9 O 0.6264(6) -0.0906(5) -0.2817(4) 0.0262(16) Uani 1 1 d . . . . .
O10 O 0.7779(7) -0.2015(5) -0.3322(4) 0.0327(18) Uani 1 1 d . . . . .
O11 O 0.4670(7) -0.2493(5) -0.1883(4) 0.039(2) Uani 1 1 d . . . . .
O12 O 0.5314(7) -0.2785(5) -0.3118(4) 0.0336(18) Uani 1 1 d . . . . .
N7 N 0.6908(15) -0.3659(11) 0.0080(7) 0.093(5) Uani 1 1 d D U . . .
N8 N 0.6724(12) -0.4984(11) -0.0489(7) 0.076(4) Uani 1 1 d D U . . .
N9 N 0.7492(10) 0.0658(7) -0.3359(5) 0.042(3) Uani 1 1 d . . . . .
N10 N 0.9226(9) -0.0598(7) -0.3664(5) 0.039(2) Uani 1 1 d . . . . .
N11 N 0.2534(11) -0.3239(9) -0.1725(9) 0.068(4) Uani 1 1 d . U . . .
N12 N 0.3591(12) -0.3963(8) -0.2880(9) 0.074(5) Uani 1 1 d . . . . .
C0AA C 0.1470(12) -0.2636(11) -0.1731(10) 0.080(6) Uani 1 1 d . U . . .
H0AA H 0.1621 -0.2082 -0.1703 0.121 Uiso 1 1 calc GR . . . .
H0AB H 0.0977 -0.2867 -0.1327 0.121 Uiso 1 1 calc GR . . . .
H0AC H 0.1138 -0.2575 -0.2166 0.121 Uiso 1 1 calc GR . . . .
C67 C 0.7585(10) -0.2066(8) -0.1029(6) 0.032(2) Uani 1 1 d . . . . .
C68 C 0.8401(11) -0.1552(9) -0.1318(7) 0.042(3) Uani 1 1 d . . . . .
H68 H 0.8669 -0.1503 -0.1794 0.050 Uiso 1 1 calc R . . . .
C69 C 0.8844(13) -0.1096(10) -0.0917(9) 0.055(4) Uani 1 1 d . . . . .
C70 C 0.980(2) -0.0605(17) -0.1266(13) 0.102(8) Uani 1 1 d . . . . .
H70A H 0.9863 -0.0550 -0.1773 0.154 Uiso 1 1 calc GR . . . .
H70B H 1.0466 -0.0910 -0.1070 0.154 Uiso 1 1 calc GR . . . .
H70C H 0.9673 -0.0042 -0.1176 0.154 Uiso 1 1 calc GR . . . .
C71 C 0.8457(17) -0.1125(14) -0.0236(10) 0.074(5) Uani 1 1 d . . . . .
C72 C 0.893(2) -0.0683(17) 0.0222(14) 0.114(9) Uani 1 1 d . . . . .
H72A H 0.9343 -0.1104 0.0571 0.171 Uiso 1 1 calc GR . . . .
H72B H 0.8340 -0.0375 0.0464 0.171 Uiso 1 1 calc GR . . . .
H72C H 0.9401 -0.0285 -0.0072 0.171 Uiso 1 1 calc GR . . . .
C73 C 0.7650(16) -0.1636(13) 0.0077(8) 0.069(5) Uani 1 1 d . . . . .
H73 H 0.7384 -0.1654 0.0549 0.083 Uiso 1 1 calc R . . . .
C74 C 0.7205(14) -0.2137(11) -0.0289(7) 0.053(4) Uani 1 1 d . . . . .
C75 C 0.6432(19) -0.2752(13) 0.0038(8) 0.090(7) Uani 1 1 d . . . . .
H75A H 0.5796 -0.2617 -0.0238 0.108 Uiso 1 1 calc R . . . .
H75B H 0.6182 -0.2691 0.0518 0.108 Uiso 1 1 calc R . . . .
C76 C 0.7803(18) -0.3865(19) 0.0572(14) 0.139(10) Uani 1 1 d D U . . .
H76A H 0.8029 -0.4476 0.0692 0.209 Uiso 1 1 calc GR . . . .
H76B H 0.7538 -0.3684 0.1001 0.209 Uiso 1 1 calc GR . . . .
H76C H 0.8419 -0.3571 0.0339 0.209 Uiso 1 1 calc GR . . . .
C77 C 0.6017(17) -0.4217(15) 0.0338(12) 0.121(8) Uani 1 1 d D U . . .
H77A H 0.5830 -0.4259 0.0845 0.145 Uiso 1 1 calc R . . . .
H77B H 0.5370 -0.3942 0.0091 0.145 Uiso 1 1 calc R . . . .
C78 C 0.628(2) -0.5036(16) 0.0239(10) 0.111(7) Uani 1 1 d D U . . .
H78A H 0.5622 -0.5326 0.0339 0.134 Uiso 1 1 calc R . . . .
H78B H 0.6812 -0.5365 0.0566 0.134 Uiso 1 1 calc R . . . .
C79 C 0.752(2) -0.5802(16) -0.0365(14) 0.114(8) Uani 1 1 d . U . . .
H79A H 0.7940 -0.5843 -0.0807 0.171 Uiso 1 1 calc GR . . . .
H79B H 0.7115 -0.6289 -0.0190 0.171 Uiso 1 1 calc GR . . . .
H79C H 0.8005 -0.5795 -0.0017 0.171 Uiso 1 1 calc GR . . . .
C80 C 0.5841(13) -0.5023(15) -0.0951(8) 0.082(7) Uani 1 1 d . . . . .
H80A H 0.5400 -0.5477 -0.0701 0.099 Uiso 1 1 calc R . . . .
H80B H 0.5359 -0.4482 -0.1041 0.099 Uiso 1 1 calc R . . . .
C81 C 0.6340(11) -0.5189(9) -0.1627(9) 0.055(4) Uani 1 1 d . . . . .
C82 C 0.6264(17) -0.5912(11) -0.1803(14) 0.082(6) Uani 1 1 d . U . . .
H82 H 0.5906 -0.6332 -0.1470 0.099 Uiso 1 1 calc R . . . .
C83 C 0.668(2) -0.6079(11) -0.2454(16) 0.099(7) Uani 1 1 d . U . . .
C84 C 0.660(2) -0.6881(15) -0.2768(18) 0.130(10) Uani 1 1 d . U . . .
H84A H 0.6133 -0.7260 -0.2439 0.196 Uiso 1 1 calc GR . . . .
H84B H 0.7316 -0.7186 -0.2832 0.196 Uiso 1 1 calc GR . . . .
H84C H 0.6285 -0.6679 -0.3221 0.196 Uiso 1 1 calc GR . . . .
C85 C 0.7339(18) -0.5473(16) -0.2947(15) 0.102(8) Uani 1 1 d . . . . .
C86 C 0.782(3) -0.551(2) -0.375(2) 0.19(2) Uani 1 1 d . . . . .
H86A H 0.7240 -0.5560 -0.4014 0.289 Uiso 1 1 calc GR . . . .
H86B H 0.8376 -0.5999 -0.3731 0.289 Uiso 1 1 calc GR . . . .
H86C H 0.8144 -0.4993 -0.3983 0.289 Uiso 1 1 calc GR . . . .
C87 C 0.7404(14) -0.4706(11) -0.2775(10) 0.065(5) Uani 1 1 d . . . . .
H87 H 0.7768 -0.4284 -0.3100 0.078 Uiso 1 1 calc R . . . .
C88 C 0.6929(10) -0.4558(7) -0.2122(7) 0.034(3) Uani 1 1 d . . . . .
C89 C 0.8635(10) -0.2351(7) -0.3715(7) 0.038(3) Uani 1 1 d . . . . .
C90 C 0.8515(12) -0.2908(9) -0.4111(9) 0.054(4) Uani 1 1 d . . . . .
H90 H 0.7835 -0.3102 -0.4080 0.065 Uiso 1 1 calc R . . . .
C91 C 0.9383(15) -0.3200(10) -0.4565(11) 0.070(5) Uani 1 1 d . . . . .
C92 C 0.9161(19) -0.3766(16) -0.5023(15) 0.107(8) Uani 1 1 d . U . . .
H92A H 0.9276 -0.3473 -0.5520 0.161 Uiso 1 1 calc GR . . . .
H92B H 0.8414 -0.3892 -0.4916 0.161 Uiso 1 1 calc GR . . . .
H92C H 0.9653 -0.4294 -0.4925 0.161 Uiso 1 1 calc GR . . . .
C93 C 1.0422(13) -0.2937(10) -0.4595(9) 0.055(4) Uani 1 1 d . . . . .
C94 C 1.1375(17) -0.3231(13) -0.5086(12) 0.088(6) Uani 1 1 d . . . . .
H94A H 1.2027 -0.3012 -0.5024 0.131 Uiso 1 1 calc GR . . . .
H94B H 1.1202 -0.3018 -0.5575 0.131 Uiso 1 1 calc GR . . . .
H94C H 1.1497 -0.3849 -0.4968 0.131 Uiso 1 1 calc GR . . . .
C95 C 1.0554(11) -0.2374(8) -0.4198(6) 0.041(3) Uani 1 1 d . . . . .
H95 H 1.1241 -0.2192 -0.4221 0.049 Uiso 1 1 calc R . . . .
C96 C 0.9692(10) -0.2072(8) -0.3767(6) 0.036(3) Uani 1 1 d . . . . .
C97 C 0.9822(11) -0.1419(9) -0.3379(7) 0.045(3) Uani 1 1 d . . . . .
H97A H 0.9569 -0.1622 -0.2877 0.054 Uiso 1 1 calc R . . . .
H97B H 1.0597 -0.1357 -0.3405 0.054 Uiso 1 1 calc R . . . .
C98 C 0.9618(11) -0.0273(11) -0.4404(8) 0.058(4) Uani 1 1 d . . . . .
H98A H 0.9471 -0.0647 -0.4682 0.088 Uiso 1 1 calc GR . . . .
H98B H 1.0397 -0.0250 -0.4439 0.088 Uiso 1 1 calc GR . . . .
H98C H 0.9248 0.0296 -0.4585 0.088 Uiso 1 1 calc GR . . . .
C99 C 0.9339(14) 0.0038(11) -0.3224(9) 0.063(4) Uani 1 1 d . . . . .
H99A H 0.9196 -0.0238 -0.2720 0.075 Uiso 1 1 calc R . . . .
H99B H 1.0092 0.0170 -0.3301 0.075 Uiso 1 1 calc R . . . .
C100 C 0.8620(14) 0.0819(11) -0.3396(9) 0.061(4) Uani 1 1 d . . . . .
H10C H 0.8838 0.1145 -0.3875 0.073 Uiso 1 1 calc R . . . .
H10D H 0.8679 0.1162 -0.3064 0.073 Uiso 1 1 calc R . . . .
C101 C 0.6874(14) 0.1388(8) -0.3860(8) 0.052(4) Uani 1 1 d . . . . .
H10E H 0.7168 0.1406 -0.4344 0.078 Uiso 1 1 calc GR . . . .
H10F H 0.6946 0.1920 -0.3750 0.078 Uiso 1 1 calc GR . . . .
H10G H 0.6110 0.1308 -0.3806 0.078 Uiso 1 1 calc GR . . . .
C102 C 0.6965(11) 0.0582(8) -0.2614(6) 0.039(3) Uani 1 1 d . . . . .
H10H H 0.7030 0.1097 -0.2465 0.046 Uiso 1 1 calc R . . . .
H10I H 0.7349 0.0094 -0.2291 0.046 Uiso 1 1 calc R . . . .
C103 C 0.5776(11) 0.0465(7) -0.2562(6) 0.034(3) Uani 1 1 d . . . . .
C104 C 0.4951(13) 0.1079(8) -0.2395(7) 0.046(3) Uani 1 1 d . . . . .
H104 H 0.5152 0.1565 -0.2301 0.055 Uiso 1 1 calc R . . . .
C105 C 0.3825(13) 0.1005(9) -0.2361(7) 0.048(3) Uani 1 1 d . . . . .
C106 C 0.2972(16) 0.1675(12) -0.2141(11) 0.076(6) Uani 1 1 d . . . . .
H10J H 0.2410 0.1838 -0.2470 0.114 Uiso 1 1 calc GR . . . .
H10K H 0.3311 0.2172 -0.2147 0.114 Uiso 1 1 calc GR . . . .
H10L H 0.2648 0.1444 -0.1667 0.114 Uiso 1 1 calc GR . . . .
C107 C 0.3536(11) 0.0276(9) -0.2511(7) 0.043(3) Uani 1 1 d . . . . .
C108 C 0.2350(13) 0.0145(12) -0.2453(11) 0.072(5) Uani 1 1 d . . . . .
H10M H 0.2043 0.0090 -0.1966 0.108 Uiso 1 1 calc GR . . . .
H10N H 0.2292 -0.0370 -0.2595 0.108 Uiso 1 1 calc GR . . . .
H10O H 0.1954 0.0630 -0.2761 0.108 Uiso 1 1 calc GR . . . .
C109 C 0.4365(10) -0.0322(7) -0.2698(6) 0.035(3) Uani 1 1 d . . . . .
H109 H 0.4165 -0.0789 -0.2825 0.042 Uiso 1 1 calc R . . . .
C110 C 0.5488(10) -0.0270(7) -0.2706(6) 0.032(2) Uani 1 1 d . . . . .
C111 C 0.5428(12) -0.2980(8) -0.3765(7) 0.043(3) Uani 1 1 d . . . . .
C112 C 0.5860(12) -0.2429(8) -0.4382(7) 0.043(3) Uani 1 1 d . . . . .
H112 H 0.5999 -0.1890 -0.4360 0.051 Uiso 1 1 calc R . . . .
C113 C 0.6088(19) -0.2655(12) -0.5025(9) 0.072(6) Uani 1 1 d . . . . .
C114 C 0.666(2) -0.2071(14) -0.5662(9) 0.093(7) Uani 1 1 d . . . . .
H11D H 0.6163 -0.1843 -0.6030 0.139 Uiso 1 1 calc GR . . . .
H11E H 0.7296 -0.2395 -0.5845 0.139 Uiso 1 1 calc GR . . . .
H11F H 0.6882 -0.1606 -0.5515 0.139 Uiso 1 1 calc GR . . . .
C115 C 0.592(2) -0.3452(16) -0.5071(13) 0.099(7) Uani 1 1 d . U . . .
C116 C 0.627(3) -0.373(2) -0.5799(17) 0.166(14) Uani 1 1 d . U . . .
H11G H 0.5696 -0.3516 -0.6116 0.248 Uiso 1 1 calc GR . . . .
H11H H 0.6387 -0.4352 -0.5700 0.248 Uiso 1 1 calc GR . . . .
H11I H 0.6938 -0.3507 -0.6022 0.248 Uiso 1 1 calc GR . . . .
C117 C 0.542(2) -0.3998(13) -0.4465(12) 0.106(9) Uani 1 1 d . . . . .
H117 H 0.5229 -0.4517 -0.4506 0.127 Uiso 1 1 calc R . . . .
C118 C 0.5183(19) -0.3782(11) -0.3804(9) 0.073(6) Uani 1 1 d . . . . .
C119 C 0.4656(18) -0.4376(11) -0.3131(10) 0.074(6) Uani 1 1 d . . . . .
H11J H 0.4551 -0.4908 -0.3239 0.088 Uiso 1 1 calc R . . . .
H11K H 0.5149 -0.4519 -0.2753 0.088 Uiso 1 1 calc R . . . .
C120 C 0.2822(18) -0.3839(13) -0.3419(13) 0.086(6) Uani 1 1 d . U . . .
H12E H 0.2142 -0.3527 -0.3279 0.129 Uiso 1 1 calc GR . . . .
H12F H 0.2686 -0.4390 -0.3463 0.129 Uiso 1 1 calc GR . . . .
H12G H 0.3129 -0.3520 -0.3872 0.129 Uiso 1 1 calc GR . . . .
C121 C 0.3189(14) -0.4509(10) -0.2182(9) 0.062(4) Uani 1 1 d . U . . .
H12H H 0.2981 -0.5029 -0.2260 0.074 Uiso 1 1 calc R . . . .
H12I H 0.3784 -0.4679 -0.1870 0.074 Uiso 1 1 calc R . . . .
C122 C 0.2250(15) -0.4077(10) -0.1824(11) 0.077(5) Uani 1 1 d . U . . .
H12J H 0.2047 -0.4450 -0.1361 0.093 Uiso 1 1 calc R . . . .
H12K H 0.1625 -0.3958 -0.2109 0.093 Uiso 1 1 calc R . . . .
C124 C 0.2960(13) -0.3380(11) -0.1019(10) 0.074(5) Uani 1 1 d . U . . .
H12L H 0.2382 -0.3572 -0.0650 0.089 Uiso 1 1 calc R . . . .
H12M H 0.3564 -0.3846 -0.0976 0.089 Uiso 1 1 calc R . . . .
C125 C 0.3349(12) -0.2640(13) -0.0872(8) 0.074(6) Uani 1 1 d . . . . .
C126 C 0.2825(16) -0.2328(13) -0.0281(10) 0.077(5) Uani 1 1 d . U . . .
H126 H 0.2239 -0.2589 -0.0006 0.092 Uiso 1 1 calc R . . . .
C127 C 0.3143(17) -0.1699(14) -0.0121(9) 0.077(5) Uani 1 1 d . U . . .
C128 C 0.258(2) -0.1350(19) 0.0527(14) 0.127(9) Uani 1 1 d . U . . .
H12N H 0.2043 -0.1714 0.0787 0.190 Uiso 1 1 calc GR . . . .
H12O H 0.2224 -0.0774 0.0356 0.190 Uiso 1 1 calc GR . . . .
H12P H 0.3126 -0.1345 0.0838 0.190 Uiso 1 1 calc GR . . . .
C129 C 0.4010(17) -0.1257(11) -0.0537(7) 0.074(6) Uani 1 1 d . . . . .
C130 C 0.442(2) -0.0494(14) -0.0398(10) 0.102(7) Uani 1 1 d . U . . .
H13A H 0.5079 -0.0682 -0.0154 0.153 Uiso 1 1 calc GR . . . .
H13B H 0.3868 -0.0224 -0.0106 0.153 Uiso 1 1 calc GR . . . .
H13C H 0.4578 -0.0088 -0.0845 0.153 Uiso 1 1 calc GR . . . .
C131 C 0.4526(13) -0.1562(10) -0.1122(7) 0.054(4) Uani 1 1 d . . . . .
H131 H 0.5105 -0.1294 -0.1399 0.065 Uiso 1 1 calc R . . . .
C132 C 0.4199(10) -0.2245(9) -0.1295(7) 0.043(3) Uani 1 1 d . . . . .
O1W O -0.030(3) 0.270(3) 0.4962(19) 0.250(15) Uani 1 1 d . U . . .
O2W O 0.022(6) 0.260(4) 0.624(4) 0.24(3) Uani 0.5 1 d . U P . .
O3W O 0.046(6) -0.555(5) -0.197(4) 0.24(3) Uani 0.5 1 d . U P E 1


_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
Tb1 Zn1 3.4804(12) . ?
Tb1 Zn2 3.5022(16) . ?
Tb1 Zn3 3.4714(14) . ?
Tb1 O1 2.281(8) . ?
Tb1 O2 2.282(7) . ?
Tb1 O3 2.250(7) . ?
Tb1 O4 2.310(7) . ?
Tb1 O5 2.264(8) . ?
Tb1 O6 2.316(7) . ?
Zn1 Cl1 2.224(3) . ?
Zn1 O1 2.073(8) . ?
Zn1 O2 2.120(7) . ?
Zn1 N3 2.158(14) . ?
Zn1 N4 2.176(14) . ?
Zn2 Cl2 2.251(3) . ?
Zn2 O3 2.078(8) . ?
Zn2 O4 2.064(8) . ?
Zn2 N1 2.180(12) . ?
Zn2 N2 2.170(12) . ?
Zn3 Cl3 2.206(3) . ?
Zn3 O5 2.146(8) . ?
Zn3 O6 2.031(8) . ?
Zn3 N5 2.119(13) . ?
Zn3 N6 2.279(13) . ?
O1 C1 1.349(14) . ?
O2 C20 1.360(13) . ?
O3 C21 1.368(14) . ?
O4 C43 1.350(15) . ?
O5 C44 1.359(15) . ?
O6 C64 1.355(14) . ?
N1 C30 1.48(2) . ?
N1 C31 1.47(2) . ?
N1 C32 1.504(16) . ?
N2 C33 1.51(2) . ?
N2 C34 1.473(17) . ?
N2 C35 1.495(18) . ?
N3 C9 1.51(3) . ?
N3 C65 1.464(17) . ?
N3 C123 1.490(7) . ?
N4 C10 1.511(7) . ?
N4 C11 1.47(2) . ?
N4 C12 1.51(2) . ?
N5 C52 1.48(2) . ?
N5 C53 1.47(2) . ?
N5 C54 1.51(2) . ?
N6 C55 1.47(2) . ?
N6 C56 1.51(2) . ?
N6 C57 1.48(2) . ?
C1 C2 1.34(2) . ?
C1 C8 1.422(19) . ?
C2 C3 1.38(3) . ?
C3 C4 1.60(4) . ?
C3 C5 1.31(4) . ?
C5 C6 1.57(3) . ?
C5 C7 1.38(4) . ?
C7 C8 1.40(2) . ?
C8 C65 1.44(2) . ?
C10 C123 1.412(7) . ?
C12 C13 1.48(3) . ?
C13 C14 1.41(2) . ?
C13 C20 1.40(2) . ?
C14 C15 1.31(3) . ?
C15 C16 1.57(2) . ?
C15 C17 1.38(3) . ?
C17 C18 1.49(3) . ?
C17 C19 1.44(2) . ?
C19 C20 1.392(19) . ?
C21 C23 1.406(18) . ?
C21 C29 1.36(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.52(3) . ?
C24 C26 1.30(3) . ?
C26 C27 1.52(3) . ?
C26 C28 1.48(4) . ?
C28 C29 1.38(3) . ?
C29 C30 1.50(2) . ?
C32 C33 1.52(2) . ?
C35 C36 1.44(2) . ?
C36 C37 1.42(2) . ?
C36 C43 1.406(18) . ?
C37 C38 1.36(2) . ?
C38 C39 1.53(2) . ?
C38 C40 1.39(2) . ?
C40 C41 1.51(2) . ?
C40 C42 1.368(19) . ?
C42 C43 1.39(2) . ?
C44 C45 1.43(2) . ?
C44 C51 1.419(19) . ?
C45 C46 1.38(2) . ?
C46 C47 1.55(3) . ?
C46 C48 1.41(3) . ?
C48 C49 1.54(2) . ?
C48 C50 1.40(3) . ?
C50 C51 1.36(2) . ?
C51 C52 1.48(2) . ?
C54 C55 1.43(3) . ?
C57 C58 1.50(2) . ?
C58 C59 1.39(2) . ?
C58 C64 1.401(19) . ?
C59 C66 1.42(3) . ?
C60 C66 1.51(2) . ?
C61 C62 1.49(2) . ?
C61 C63 1.404(18) . ?
C61 C66 1.39(2) . ?
C63 C64 1.403(18) . ?
Tb2 Zn4 3.4893(13) . ?
Tb2 Zn5 3.4809(11) . ?
Tb2 Zn6 3.5105(16) . ?
Tb2 O7 2.295(8) . ?
Tb2 O8 2.264(8) . ?
Tb2 O9 2.336(7) . ?
Tb2 O10 2.266(7) . ?
Tb2 O11 2.309(8) . ?
Tb2 O12 2.253(7) . ?
Zn4 Cl4 2.226(4) . ?
Zn4 O7 2.116(7) . ?
Zn4 O8 2.086(8) . ?
Zn4 N7 2.157(15) . ?
Zn4 N8 2.122(14) . ?
Zn5 Cl5 2.226(3) . ?
Zn5 O9 2.022(7) . ?
Zn5 O10 2.157(8) . ?
Zn5 N9 2.257(10) . ?
Zn5 N10 2.144(10) . ?
Zn6 Cl6 2.251(4) . ?
Zn6 O11 2.071(9) . ?
Zn6 O12 2.078(9) . ?
Zn6 N11 2.158(14) . ?
Zn6 N12 2.180(14) . ?
O7 C67 1.338(13) . ?
O8 C88 1.353(14) . ?
O9 C110 1.338(14) . ?
O10 C89 1.356(15) . ?
O11 C132 1.346(16) . ?
O12 C111 1.360(15) . ?
N7 C75 1.48(3) . ?
N7 C76 1.491(7) . ?
N7 C77 1.48(2) . ?
N8 C78 1.438(13) . ?
N8 C79 1.51(3) . ?
N8 C80 1.512(19) . ?
N9 C100 1.444(18) . ?
N9 C101 1.494(18) . ?
N9 C102 1.492(16) . ?
N10 C97 1.426(17) . ?
N10 C98 1.444(17) . ?
N10 C99 1.532(18) . ?
N11 C0AA 1.51(2) . ?
N11 C122 1.52(2) . ?
N11 C124 1.48(2) . ?
N12 C119 1.47(3) . ?
N12 C120 1.45(2) . ?
N12 C121 1.48(2) . ?
C67 C68 1.376(18) . ?
C67 C74 1.435(18) . ?
C68 C69 1.407(18) . ?
C69 C70 1.51(3) . ?
C69 C71 1.34(2) . ?
C71 C72 1.49(2) . ?
C71 C73 1.37(3) . ?
C73 C74 1.42(2) . ?
C74 C75 1.45(3) . ?
C77 C78 1.376(13) . ?
C80 C81 1.45(3) . ?
C81 C82 1.32(2) . ?
C81 C88 1.427(17) . ?
C82 C83 1.38(3) . ?
C83 C84 1.60(3) . ?
C83 C85 1.44(4) . ?
C85 C86 1.61(4) . ?
C85 C87 1.39(2) . ?
C87 C88 1.39(2) . ?
C89 C90 1.37(2) . ?
C89 C96 1.428(18) . ?
C90 C91 1.41(2) . ?
C91 C92 1.51(3) . ?
C91 C93 1.40(2) . ?
C93 C94 1.52(2) . ?
C93 C95 1.38(2) . ?
C95 C96 1.381(17) . ?
C96 C97 1.490(19) . ?
C99 C100 1.42(2) . ?
C102 C103 1.495(18) . ?
C103 C104 1.382(18) . ?
C103 C110 1.398(16) . ?
C104 C105 1.40(2) . ?
C105 C106 1.50(2) . ?
C105 C107 1.40(2) . ?
C107 C108 1.50(2) . ?
C107 C109 1.382(17) . ?
C109 C110 1.398(17) . ?
C111 C112 1.393(19) . ?
C111 C118 1.404(19) . ?
C112 C113 1.38(2) . ?
C113 C114 1.51(3) . ?
C113 C115 1.37(3) . ?
C115 C116 1.59(3) . ?
C115 C117 1.41(3) . ?
C117 C118 1.40(3) . ?
C118 C119 1.54(2) . ?
C121 C122 1.46(3) . ?
C124 C125 1.46(3) . ?
C125 C126 1.42(3) . ?
C125 C132 1.378(19) . ?
C126 C127 1.27(3) . ?
C127 C128 1.56(3) . ?
C127 C129 1.42(3) . ?
C129 C130 1.50(3) . ?
C129 C131 1.40(2) . ?
C131 C132 1.37(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
Zn1 Tb1 Zn2 109.84(3) . . ?
Zn3 Tb1 Zn1 130.63(4) . . ?
Zn3 Tb1 Zn2 119.27(3) . . ?
O1 Tb1 Zn1 34.92(19) . . ?
O1 Tb1 Zn2 92.2(2) . . ?
O1 Tb1 Zn3 140.0(2) . . ?
O1 Tb1 O2 70.9(3) . . ?
O1 Tb1 O4 92.5(3) . . ?
O1 Tb1 O6 165.1(3) . . ?
O2 Tb1 Zn1 36.15(18) . . ?
O2 Tb1 Zn2 125.2(2) . . ?
O2 Tb1 Zn3 104.11(19) . . ?
O2 Tb1 O4 92.9(3) . . ?
O2 Tb1 O6 96.1(3) . . ?
O3 Tb1 Zn1 122.10(19) . . ?
O3 Tb1 Zn2 34.35(19) . . ?
O3 Tb1 Zn3 102.18(19) . . ?
O3 Tb1 O1 90.4(3) . . ?
O3 Tb1 O2 153.6(3) . . ?
O3 Tb1 O4 68.8(3) . . ?
O3 Tb1 O5 95.4(3) . . ?
O3 Tb1 O6 104.2(3) . . ?
O4 Tb1 Zn1 90.94(18) . . ?
O4 Tb1 Zn2 34.5(2) . . ?
O4 Tb1 Zn3 127.4(2) . . ?
O4 Tb1 O6 95.6(3) . . ?
O5 Tb1 Zn1 112.2(2) . . ?
O5 Tb1 Zn2 127.6(2) . . ?
O5 Tb1 Zn3 36.9(2) . . ?
O5 Tb1 O1 104.9(3) . . ?
O5 Tb1 O2 107.2(3) . . ?
O5 Tb1 O4 156.7(3) . . ?
O5 Tb1 O6 71.2(3) . . ?
O6 Tb1 Zn1 132.2(2) . . ?
O6 Tb1 Zn2 101.50(19) . . ?
O6 Tb1 Zn3 34.3(2) . . ?
Cl1 Zn1 Tb1 114.23(10) . . ?
O1 Zn1 Tb1 39.0(2) . . ?
O1 Zn1 Cl1 107.2(3) . . ?
O1 Zn1 O2 78.3(3) . . ?
O1 Zn1 N3 89.0(4) . . ?
O1 Zn1 N4 140.1(5) . . ?
O2 Zn1 Tb1 39.41(19) . . ?
O2 Zn1 Cl1 105.9(2) . . ?
O2 Zn1 N3 143.2(5) . . ?
O2 Zn1 N4 90.9(4) . . ?
N3 Zn1 Tb1 118.3(3) . . ?
N3 Zn1 Cl1 110.9(5) . . ?
N3 Zn1 N4 77.1(5) . . ?
N4 Zn1 Tb1 118.4(4) . . ?
N4 Zn1 Cl1 112.7(4) . . ?
Cl2 Zn2 Tb1 115.05(10) . . ?
O3 Zn2 Tb1 37.7(2) . . ?
O3 Zn2 Cl2 102.0(2) . . ?
O3 Zn2 N1 88.8(4) . . ?
O3 Zn2 N2 154.2(3) . . ?
O4 Zn2 Tb1 39.3(2) . . ?
O4 Zn2 Cl2 118.3(3) . . ?
O4 Zn2 O3 76.9(3) . . ?
O4 Zn2 N1 134.4(4) . . ?
O4 Zn2 N2 90.4(4) . . ?
N1 Zn2 Tb1 115.6(3) . . ?
N1 Zn2 Cl2 106.9(3) . . ?
N2 Zn2 Tb1 126.4(3) . . ?
N2 Zn2 Cl2 103.8(3) . . ?
N2 Zn2 N1 84.2(5) . . ?
Cl3 Zn3 Tb1 115.94(12) . . ?
Cl3 Zn3 N6 101.6(4) . . ?
O5 Zn3 Tb1 39.3(2) . . ?
O5 Zn3 Cl3 107.7(3) . . ?
O5 Zn3 N6 150.7(4) . . ?
O6 Zn3 Tb1 40.0(2) . . ?
O6 Zn3 Cl3 111.7(2) . . ?
O6 Zn3 O5 79.2(3) . . ?
O6 Zn3 N5 134.1(5) . . ?
O6 Zn3 N6 90.8(4) . . ?
N5 Zn3 Tb1 115.8(4) . . ?
N5 Zn3 Cl3 114.1(5) . . ?
N5 Zn3 O5 88.8(5) . . ?
N5 Zn3 N6 78.5(6) . . ?
N6 Zn3 Tb1 125.4(3) . . ?
Zn1 O1 Tb1 106.1(3) . . ?
C1 O1 Tb1 135.8(7) . . ?
C1 O1 Zn1 118.1(7) . . ?
Zn1 O2 Tb1 104.4(3) . . ?
C20 O2 Tb1 143.7(7) . . ?
C20 O2 Zn1 111.2(6) . . ?
Zn2 O3 Tb1 108.0(3) . . ?
C21 O3 Tb1 136.4(7) . . ?
C21 O3 Zn2 115.6(7) . . ?
Zn2 O4 Tb1 106.3(3) . . ?
C43 O4 Tb1 130.1(7) . . ?
C43 O4 Zn2 123.0(7) . . ?
Zn3 O5 Tb1 103.8(3) . . ?
C44 O5 Tb1 140.4(8) . . ?
C44 O5 Zn3 115.7(7) . . ?
Zn3 O6 Tb1 105.8(3) . . ?
C64 O6 Tb1 136.5(7) . . ?
C64 O6 Zn3 116.5(6) . . ?
C30 N1 Zn2 111.9(8) . . ?
C30 N1 C32 110.3(12) . . ?
C31 N1 Zn2 109.9(12) . . ?
C31 N1 C30 112.9(15) . . ?
C31 N1 C32 109.6(12) . . ?
C32 N1 Zn2 101.6(9) . . ?
C33 N2 Zn2 107.0(10) . . ?
C34 N2 Zn2 114.4(8) . . ?
C34 N2 C33 104.6(12) . . ?
C34 N2 C35 110.5(13) . . ?
C35 N2 Zn2 110.7(8) . . ?
C35 N2 C33 109.2(11) . . ?
C9 N3 Zn1 112.5(11) . . ?
C65 N3 Zn1 109.7(10) . . ?
C65 N3 C9 110.3(16) . . ?
C65 N3 C123 111.9(13) . . ?
C123 N3 Zn1 116.2(11) . . ?
C123 N3 C9 95.6(13) . . ?
C10 N4 Zn1 101.0(10) . . ?
C10 N4 C12 111.8(14) . . ?
C11 N4 Zn1 110.2(12) . . ?
C11 N4 C10 114.9(15) . . ?
C11 N4 C12 108.9(15) . . ?
C12 N4 Zn1 109.9(9) . . ?
C52 N5 Zn3 112.0(10) . . ?
C52 N5 C54 107.7(16) . . ?
C53 N5 Zn3 110.1(12) . . ?
C53 N5 C52 106.0(14) . . ?
C53 N5 C54 112.2(16) . . ?
C54 N5 Zn3 108.8(11) . . ?
C55 N6 Zn3 107.6(12) . . ?
C55 N6 C56 108.8(13) . . ?
C55 N6 C57 111.3(15) . . ?
C56 N6 Zn3 112.1(10) . . ?
C57 N6 Zn3 107.2(9) . . ?
C57 N6 C56 109.8(13) . . ?
O1 C1 C8 118.4(11) . . ?
C2 C1 O1 122.6(13) . . ?
C2 C1 C8 119.0(13) . . ?
C1 C2 C3 121.5(19) . . ?
C2 C3 C4 116(3) . . ?
C5 C3 C2 122(2) . . ?
C5 C3 C4 122(3) . . ?
C3 C5 C6 122(3) . . ?
C3 C5 C7 119(2) . . ?
C7 C5 C6 119(3) . . ?
C5 C7 C8 122(2) . . ?
C1 C8 C65 119.2(13) . . ?
C7 C8 C1 116.7(16) . . ?
C7 C8 C65 124.1(17) . . ?
C123 C10 N4 114.7(15) . . ?
C13 C12 N4 112.7(13) . . ?
C14 C13 C12 120.7(16) . . ?
C20 C13 C12 119.8(13) . . ?
C20 C13 C14 119.5(18) . . ?
C15 C14 C13 121.7(18) . . ?
C14 C15 C16 117.6(19) . . ?
C14 C15 C17 121.7(17) . . ?
C17 C15 C16 121(2) . . ?
C15 C17 C18 125.2(18) . . ?
C15 C17 C19 118.8(16) . . ?
C19 C17 C18 115.9(18) . . ?
C20 C19 C17 119.7(15) . . ?
O2 C20 C13 119.4(13) . . ?
O2 C20 C19 122.0(12) . . ?
C19 C20 C13 118.4(13) . . ?
O3 C21 C23 119.3(12) . . ?
C29 C21 O3 119.4(12) . . ?
C29 C21 C23 121.3(13) . . ?
C24 C23 C21 120.5(16) . . ?
C23 C24 C25 119.7(19) . . ?
C26 C24 C23 120.8(19) . . ?
C26 C24 C25 119(2) . . ?
C24 C26 C27 122(3) . . ?
C24 C26 C28 119(2) . . ?
C28 C26 C27 119(3) . . ?
C29 C28 C26 121(2) . . ?
C21 C29 C28 117.4(18) . . ?
C21 C29 C30 120.6(14) . . ?
C28 C29 C30 122.0(19) . . ?
N1 C30 C29 110.9(16) . . ?
N1 C32 C33 111.5(11) . . ?
N2 C33 C32 110.3(11) . . ?
C36 C35 N2 114.8(10) . . ?
C37 C36 C35 121.6(13) . . ?
C43 C36 C35 121.7(13) . . ?
C43 C36 C37 116.6(15) . . ?
C38 C37 C36 123.8(14) . . ?
C37 C38 C39 118.3(16) . . ?
C37 C38 C40 119.0(14) . . ?
C40 C38 C39 122.7(18) . . ?
C38 C40 C41 122.5(14) . . ?
C42 C40 C38 118.6(16) . . ?
C42 C40 C41 118.9(14) . . ?
C40 C42 C43 123.8(14) . . ?
O4 C43 C36 120.1(13) . . ?
O4 C43 C42 121.7(11) . . ?
C42 C43 C36 118.2(13) . . ?
O5 C44 C45 121.0(12) . . ?
O5 C44 C51 120.7(14) . . ?
C51 C44 C45 117.6(13) . . ?
C46 C45 C44 120.8(17) . . ?
C45 C46 C47 119(2) . . ?
C45 C46 C48 121(2) . . ?
C48 C46 C47 119.3(18) . . ?
C46 C48 C49 122(2) . . ?
C50 C48 C46 117.3(15) . . ?
C50 C48 C49 120.3(17) . . ?
C51 C50 C48 123.3(17) . . ?
C44 C51 C52 115.5(13) . . ?
C50 C51 C44 119.8(16) . . ?
C50 C51 C52 124.6(15) . . ?
C51 C52 N5 111.8(14) . . ?
C55 C54 N5 109.4(18) . . ?
C54 C55 N6 112.4(15) . . ?
N6 C57 C58 110.6(12) . . ?
C59 C58 C57 121.4(15) . . ?
C59 C58 C64 118.9(15) . . ?
C64 C58 C57 119.7(13) . . ?
C58 C59 C66 122.2(15) . . ?
C63 C61 C62 120.5(15) . . ?
C66 C61 C62 120.9(15) . . ?
C66 C61 C63 118.6(15) . . ?
C64 C63 C61 122.9(13) . . ?
O6 C64 C58 121.6(12) . . ?
O6 C64 C63 119.8(11) . . ?
C58 C64 C63 118.6(12) . . ?
C8 C65 N3 110.9(13) . . ?
C59 C66 C60 118.6(17) . . ?
C61 C66 C59 118.8(14) . . ?
C61 C66 C60 122.5(18) . . ?
C10 C123 N3 98.4(15) . . ?
Zn4 Tb2 Zn6 110.50(4) . . ?
Zn5 Tb2 Zn4 129.81(3) . . ?
Zn5 Tb2 Zn6 119.33(3) . . ?
O7 Tb2 Zn4 35.96(18) . . ?
O7 Tb2 Zn5 102.85(17) . . ?
O7 Tb2 Zn6 126.21(19) . . ?
O7 Tb2 O9 96.0(3) . . ?
O7 Tb2 O11 93.5(3) . . ?
O8 Tb2 Zn4 34.95(19) . . ?
O8 Tb2 Zn5 138.5(2) . . ?
O8 Tb2 Zn6 94.1(2) . . ?
O8 Tb2 O7 70.6(3) . . ?
O8 Tb2 O9 164.0(3) . . ?
O8 Tb2 O10 103.2(3) . . ?
O8 Tb2 O11 93.3(3) . . ?
O9 Tb2 Zn4 131.88(18) . . ?
O9 Tb2 Zn5 33.98(18) . . ?
O9 Tb2 Zn6 101.05(19) . . ?
O10 Tb2 Zn4 110.7(2) . . ?
O10 Tb2 Zn5 37.0(2) . . ?
O10 Tb2 Zn6 129.4(2) . . ?
O10 Tb2 O7 104.4(3) . . ?
O10 Tb2 O9 71.0(3) . . ?
O10 Tb2 O11 158.9(3) . . ?
O11 Tb2 Zn4 90.4(2) . . ?
O11 Tb2 Zn5 128.2(2) . . ?
O11 Tb2 Zn6 34.5(2) . . ?
O11 Tb2 O9 96.3(3) . . ?
O12 Tb2 Zn4 121.94(19) . . ?
O12 Tb2 Zn5 103.34(19) . . ?
O12 Tb2 Zn6 34.2(2) . . ?
O12 Tb2 O7 153.7(3) . . ?
O12 Tb2 O8 90.8(3) . . ?
O12 Tb2 O9 104.7(3) . . ?
O12 Tb2 O10 97.6(3) . . ?
O12 Tb2 O11 68.6(3) . . ?
Cl4 Zn4 Tb2 115.95(9) . . ?
O7 Zn4 Tb2 39.5(2) . . ?
O7 Zn4 Cl4 108.0(2) . . ?
O7 Zn4 N7 88.8(5) . . ?
O7 Zn4 N8 142.3(5) . . ?
O8 Zn4 Tb2 38.5(2) . . ?
O8 Zn4 Cl4 105.7(3) . . ?
O8 Zn4 O7 77.6(3) . . ?
O8 Zn4 N7 141.7(5) . . ?
O8 Zn4 N8 90.5(4) . . ?
N7 Zn4 Tb2 116.9(4) . . ?
N7 Zn4 Cl4 112.6(5) . . ?
N8 Zn4 Tb2 117.5(4) . . ?
N8 Zn4 Cl4 109.7(5) . . ?
N8 Zn4 N7 78.7(7) . . ?
Cl5 Zn5 Tb2 114.64(9) . . ?
Cl5 Zn5 N9 102.9(3) . . ?
O9 Zn5 Tb2 40.2(2) . . ?
O9 Zn5 Cl5 112.7(2) . . ?
O9 Zn5 O10 79.4(3) . . ?
O9 Zn5 N9 90.1(3) . . ?
O9 Zn5 N10 136.2(3) . . ?
O10 Zn5 Tb2 39.2(2) . . ?
O10 Zn5 Cl5 105.8(2) . . ?
O10 Zn5 N9 151.3(4) . . ?
N9 Zn5 Tb2 125.6(3) . . ?
N10 Zn5 Tb2 117.2(3) . . ?
N10 Zn5 Cl5 111.1(3) . . ?
N10 Zn5 O10 88.8(4) . . ?
N10 Zn5 N9 80.4(4) . . ?
Cl6 Zn6 Tb2 114.43(9) . . ?
O11 Zn6 Tb2 39.1(2) . . ?
O11 Zn6 Cl6 120.0(3) . . ?
O11 Zn6 O12 76.6(3) . . ?
O11 Zn6 N11 90.9(5) . . ?
O11 Zn6 N12 133.4(4) . . ?
O12 Zn6 Tb2 37.6(2) . . ?
O12 Zn6 Cl6 101.6(2) . . ?
O12 Zn6 N11 154.0(4) . . ?
O12 Zn6 N12 89.0(5) . . ?
N11 Zn6 Tb2 127.2(4) . . ?
N11 Zn6 Cl6 104.3(4) . . ?
N11 Zn6 N12 83.3(7) . . ?
N12 Zn6 Tb2 116.2(4) . . ?
N12 Zn6 Cl6 106.2(3) . . ?
Zn4 O7 Tb2 104.5(3) . . ?
C67 O7 Tb2 142.6(7) . . ?
C67 O7 Zn4 112.5(7) . . ?
Zn4 O8 Tb2 106.6(3) . . ?
C88 O8 Tb2 134.1(7) . . ?
C88 O8 Zn4 118.5(7) . . ?
Zn5 O9 Tb2 105.8(3) . . ?
C110 O9 Tb2 134.3(6) . . ?
C110 O9 Zn5 118.7(6) . . ?
Zn5 O10 Tb2 103.8(3) . . ?
C89 O10 Tb2 141.7(7) . . ?
C89 O10 Zn5 114.5(6) . . ?
Zn6 O11 Tb2 106.4(4) . . ?
C132 O11 Tb2 130.6(8) . . ?
C132 O11 Zn6 121.7(8) . . ?
Zn6 O12 Tb2 108.2(3) . . ?
C111 O12 Tb2 135.7(8) . . ?
C111 O12 Zn6 116.0(7) . . ?
C75 N7 Zn4 112.3(9) . . ?
C75 N7 C76 107(2) . . ?
C75 N7 C77 108.7(17) . . ?
C76 N7 Zn4 111.2(15) . . ?
C77 N7 Zn4 104.8(13) . . ?
C77 N7 C76 112.9(13) . . ?
C78 N8 Zn4 113.4(14) . . ?
C78 N8 C79 98.8(17) . . ?
C78 N8 C80 110.9(14) . . ?
C79 N8 Zn4 112.6(12) . . ?
C79 N8 C80 111.1(18) . . ?
C80 N8 Zn4 109.6(10) . . ?
C100 N9 Zn5 108.6(9) . . ?
C100 N9 C101 109.3(12) . . ?
C100 N9 C102 110.0(11) . . ?
C101 N9 Zn5 113.1(8) . . ?
C102 N9 Zn5 106.6(7) . . ?
C102 N9 C101 109.2(11) . . ?
C97 N10 Zn5 113.3(8) . . ?
C97 N10 C98 109.8(11) . . ?
C97 N10 C99 110.7(11) . . ?
C98 N10 Zn5 108.4(8) . . ?
C98 N10 C99 110.5(12) . . ?
C99 N10 Zn5 103.9(8) . . ?
C0AA N11 Zn6 113.4(9) . . ?
C0AA N11 C122 106.7(13) . . ?
C122 N11 Zn6 107.1(12) . . ?
C124 N11 Zn6 111.4(9) . . ?
C124 N11 C0AA 107.6(16) . . ?
C124 N11 C122 110.5(13) . . ?
C119 N12 Zn6 112.3(8) . . ?
C119 N12 C121 109.2(12) . . ?
C120 N12 Zn6 113.2(11) . . ?
C120 N12 C119 108.8(18) . . ?
C120 N12 C121 111.5(13) . . ?
C121 N12 Zn6 101.6(12) . . ?
O7 C67 C68 122.2(10) . . ?
O7 C67 C74 120.4(12) . . ?
C68 C67 C74 117.3(12) . . ?
C67 C68 C69 122.3(13) . . ?
C68 C69 C70 118.2(15) . . ?
C71 C69 C68 120.9(16) . . ?
C71 C69 C70 120.9(16) . . ?
C69 C71 C72 123(2) . . ?
C69 C71 C73 118.9(15) . . ?
C73 C71 C72 117.9(19) . . ?
C71 C73 C74 122.8(14) . . ?
C67 C74 C75 117.3(15) . . ?
C73 C74 C67 117.8(16) . . ?
C73 C74 C75 124.8(15) . . ?
C74 C75 N7 113.3(16) . . ?
C78 C77 N7 114.6(18) . . ?
C77 C78 N8 109(2) . . ?
C81 C80 N8 110.1(13) . . ?
C82 C81 C80 122.0(16) . . ?
C82 C81 C88 118.4(18) . . ?
C88 C81 C80 119.6(14) . . ?
C81 C82 C83 123.8(18) . . ?
C82 C83 C84 130(2) . . ?
C82 C83 C85 118.7(15) . . ?
C85 C83 C84 111(2) . . ?
C83 C85 C86 126(2) . . ?
C87 C85 C83 117.7(19) . . ?
C87 C85 C86 115(2) . . ?
C85 C87 C88 120.9(18) . . ?
O8 C88 C81 119.1(12) . . ?
O8 C88 C87 120.7(11) . . ?
C87 C88 C81 120.2(13) . . ?
O10 C89 C90 122.5(12) . . ?
O10 C89 C96 119.7(11) . . ?
C90 C89 C96 117.6(12) . . ?
C89 C90 C91 122.4(14) . . ?
C90 C91 C92 119.1(16) . . ?
C93 C91 C90 119.1(15) . . ?
C93 C91 C92 121.7(16) . . ?
C91 C93 C94 120.5(16) . . ?
C95 C93 C91 119.0(13) . . ?
C95 C93 C94 120.3(15) . . ?
C93 C95 C96 121.6(13) . . ?
C89 C96 C97 118.5(11) . . ?
C95 C96 C89 120.2(12) . . ?
C95 C96 C97 121.2(12) . . ?
N10 C97 C96 112.7(10) . . ?
C100 C99 N10 113.9(13) . . ?
C99 C100 N9 111.3(12) . . ?
N9 C102 C103 111.6(10) . . ?
C104 C103 C102 121.6(11) . . ?
C104 C103 C110 119.0(12) . . ?
C110 C103 C102 119.3(11) . . ?
C103 C104 C105 123.4(12) . . ?
C104 C105 C106 120.6(14) . . ?
C107 C105 C104 117.7(12) . . ?
C107 C105 C106 121.7(15) . . ?
C105 C107 C108 120.0(13) . . ?
C109 C107 C105 118.6(13) . . ?
C109 C107 C108 121.4(13) . . ?
C107 C109 C110 124.1(12) . . ?
O9 C110 C103 120.5(11) . . ?
O9 C110 C109 122.2(10) . . ?
C103 C110 C109 117.2(11) . . ?
O12 C111 C112 121.7(10) . . ?
O12 C111 C118 119.3(12) . . ?
C112 C111 C118 118.9(13) . . ?
C113 C112 C111 122.4(13) . . ?
C112 C113 C114 120.3(14) . . ?
C115 C113 C112 120.2(18) . . ?
C115 C113 C114 119.0(18) . . ?
C113 C115 C116 120(2) . . ?
C113 C115 C117 118.2(19) . . ?
C117 C115 C116 122(2) . . ?
C118 C117 C115 122.1(15) . . ?
C111 C118 C119 119.1(15) . . ?
C117 C118 C111 117.9(16) . . ?
C117 C118 C119 123.1(15) . . ?
N12 C119 C118 111.4(15) . . ?
C122 C121 N12 113.1(14) . . ?
C121 C122 N11 110.2(12) . . ?
C125 C124 N11 116.5(13) . . ?
C126 C125 C124 118.5(15) . . ?
C132 C125 C124 121.5(16) . . ?
C132 C125 C126 120(2) . . ?
C127 C126 C125 121.1(18) . . ?
C126 C127 C128 122(2) . . ?
C126 C127 C129 121.9(17) . . ?
C129 C127 C128 116(2) . . ?
C127 C129 C130 125.5(16) . . ?
C131 C129 C127 117.1(19) . . ?
C131 C129 C130 117.4(17) . . ?
C132 C131 C129 121.6(15) . . ?
O11 C132 C125 121.5(16) . . ?
O11 C132 C131 120.1(11) . . ?
C131 C132 C125 118.3(15) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.333
_oxdiff_exptl_absorpt_empirical_full_min 0.569
