# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
# 
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data_apjg142
_database_code_depnum_ccdc_archive 'CCDC 2359057'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H58.05 Cl2 Dy N4 O9 Zn2, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C48 H66.05 Cl3 Dy N4 O17 Zn2'
_chemical_formula_weight         1370.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5292(15)
_cell_length_b                   19.500(2)
_cell_length_c                   23.808(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.720(4)
_cell_angle_gamma                90
_cell_volume                     5787.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    546
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.741
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            234637
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.226
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.741
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11783
_reflns_number_total             12766
_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       'Bruker APEX-II'
_computing_data_collection       'Bruker Smart APEX-II CCD Diffractometer'
_computing_data_reduction        'Bruker SAINT plus'
_computing_molecular_graphics    
'Olex2 1.5-alpha (Dolomanov et al., 2009)and mercury'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12766
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+41.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H20 of C20, H22 of C22, H15 of C15, H27 of C27, H16 of
  C16, H46 of C46, H44 of C44, H40 of C40, H39 of C39, H33 of C33, H34 of C34,
  H29 of C29, H5 of C5, H10 of C10, H9 of C9, H3 of C3
 At 1.5 times of:
  All C(H,H,H) groups, H20A of C13, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O200-O300
 2.8 with sigma of 0.01
 C13-C12
 1.5 with sigma of 0.02
 C41-C40
 1.45 with sigma of 0.02
 C6-C9
 1.45 with sigma of 0.02
 H200-H20A
 1.4 with sigma of 0.02
 O9-H9B = O9-H9A
 0.87 with sigma of 0.02
 H9B-H9A
 1.38 with sigma of 0.04
 C11-C15 \\sim C11-N1 \\sim C15-N1
 with sigma of 0.02
 C10-C11 \\sim C10-C15
 with sigma of 0.01
 C10-H11A \\sim C10-H11B \\sim C10-C12
 with sigma of 0.02
 C15-C10 \\sim C15-N2
 with sigma of 0.01
 C14-C15 \\sim C14-C50
 with sigma of 0.01
 C14-C15 \\sim C14-C50 \\sim C14-C13
 with sigma of 0.01
 C12-C11 \\sim C12-C50
 with sigma of 0.01
 Dy1-H9B \\sim Dy1-H9A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: H14A(0.875) H14B(0.875) C23(0.8) H23A(0.8) H23B(0.8) H23C(0.8)
 O300(0.8) H30A(0.8) H30B(0.8) O400(0.6) H40A(0.6) H40B(0.6) O11(0.6) H11C(0.6)
 H11D(0.6) C49(0.2) H49A(0.2) H49B(0.2) H49C(0.2) C50(0.85) C13(0.15)
 H13A(0.15) H13B(0.15)
 Fixed U11: O400(0.087113) O11(0.095637)
 Fixed U22: O400(0.1013) O11(0.12055)
 Fixed U33: O400(0.10898) O11(0.08622)
 Fixed X: H20A(0.84994)
 Fixed Y: H20A(0.71151)
 Fixed Z: H20A(0.19972)
5.a Free rotating group:
 O100(H10A,H10B,O200,H200,O300,H30A,H30B,O400,H40A,H40B,O11,H11C,H11D)
5.b Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C34(H34), C39(H39)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C50(H50A,H50B), C13(H13A,H13B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C16(H16), C20(H20), C22(H22), C27(H27), C29(H29),
 C33(H33), C40(H40), C44(H44), C46(H46)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.73096(2) 0.74600(2) 0.41672(2) 0.02406(7) Uani 1 1 d D . . . .
Zn1 Zn 0.49903(5) 0.84011(3) 0.41271(3) 0.03194(14) Uani 1 1 d . . . . .
Zn2 Zn 0.96109(5) 0.64103(3) 0.42078(2) 0.03030(14) Uani 1 1 d . . . . .
Cl1 Cl 0.54333(15) 0.90043(8) 0.33277(8) 0.0568(4) Uani 1 1 d . . . . .
Cl2 Cl 1.09043(12) 0.66807(8) 0.47716(6) 0.0477(4) Uani 1 1 d . . . . .
Cl3 Cl 1.02362(14) 0.89188(9) 0.66388(7) 0.0553(4) Uani 1 1 d . . . . .
O1 O 0.5536(3) 0.74213(17) 0.39806(15) 0.0280(7) Uani 1 1 d . . . . .
O2 O 0.6796(3) 0.65021(17) 0.35022(15) 0.0309(8) Uani 1 1 d . . . . .
O3 O 0.6307(3) 0.83562(18) 0.45700(15) 0.0318(8) Uani 1 1 d . . . . .
O4 O 0.7964(3) 0.7995(2) 0.50361(16) 0.0364(9) Uani 1 1 d . . . . .
O5 O 0.9049(3) 0.72555(18) 0.38375(15) 0.0294(7) Uani 1 1 d . . . . .
O6 O 0.8715(3) 0.85555(19) 0.38760(16) 0.0356(8) Uani 1 1 d . . . . .
O7 O 0.8017(3) 0.64670(18) 0.45094(15) 0.0305(7) Uani 1 1 d . . . . .
O8 O 0.6224(3) 0.68552(19) 0.50215(16) 0.0343(8) Uani 1 1 d . . . . .
O9 O 0.7297(3) 0.7906(2) 0.32383(16) 0.0370(9) Uani 1 1 d D . . . .
H9B H 0.764(5) 0.775(3) 0.2977(15) 0.056 Uiso 1 1 d D U . A 1
H9A H 0.693(5) 0.826(2) 0.3117(17) 0.056 Uiso 1 1 d D U . . .
N1 N 0.3472(4) 0.8008(2) 0.4092(2) 0.0422(12) Uani 1 1 d D . . . .
N2 N 0.4232(4) 0.8964(3) 0.4759(3) 0.0539(15) Uani 1 1 d D . . . .
N3 N 1.0422(3) 0.6180(2) 0.34363(18) 0.0339(10) Uani 1 1 d . . . . .
N4 N 0.9479(4) 0.5372(3) 0.4249(2) 0.0422(11) Uani 1 1 d . . . . .
C1 C 0.5141(4) 0.7057(2) 0.3577(2) 0.0271(10) Uani 1 1 d . . . . .
C2 C 0.5806(4) 0.6566(2) 0.3289(2) 0.0272(10) Uani 1 1 d . . . . .
C3 C 0.5477(4) 0.6182(3) 0.2854(2) 0.0346(11) Uani 1 1 d . . . . .
H3 H 0.593020 0.588005 0.267419 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4431(4) 0.6263(3) 0.2692(2) 0.0392(13) Uani 1 1 d . . . . .
C5 C 0.3752(4) 0.6701(3) 0.2997(2) 0.0392(13) Uani 1 1 d . . . . .
H5 H 0.300758 0.669952 0.287217 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4067(4) 0.7111(3) 0.3438(2) 0.0328(11) Uani 1 1 d D . . . .
C7 C 0.7500(5) 0.5983(3) 0.3251(3) 0.0479(16) Uani 1 1 d . . . . .
H7A H 0.714504 0.553468 0.323525 0.072 Uiso 1 1 calc R U . . .
H7B H 0.818698 0.595081 0.348481 0.072 Uiso 1 1 calc R U . . .
H7C H 0.762551 0.612614 0.286820 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4091(5) 0.5855(4) 0.2199(3) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.448408 0.599940 0.188344 0.091 Uiso 1 1 calc R U . . .
H8B H 0.331969 0.591827 0.209741 0.091 Uiso 1 1 calc R U . . .
H8C H 0.423817 0.536958 0.228181 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3264(4) 0.7520(3) 0.3763(3) 0.0419(14) Uani 1 1 d D . . . .
H9 H 0.253381 0.738392 0.370366 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2652(4) 0.8377(3) 0.4505(3) 0.0571(18) Uani 1 1 d D U . . .
H10 H 0.267451 0.811156 0.486539 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1536(6) 0.8425(4) 0.4261(4) 0.077(2) Uani 1 1 d D U . . .
H11A H 0.122761 0.796219 0.418907 0.093 Uiso 1 1 calc DR U . . .
H11B H 0.148693 0.868136 0.390029 0.093 Uiso 1 1 calc DR U . . .
C12 C 0.0938(8) 0.8808(5) 0.4700(5) 0.109(4) Uani 1 1 d D U . . .
H12A H 0.016614 0.880708 0.456206 0.131 Uiso 1 1 calc R U . B 1
H12B H 0.101807 0.853549 0.505219 0.131 Uiso 1 1 calc R U . B 1
C14 C 0.2397(5) 0.9458(4) 0.5039(3) 0.0620(19) Uani 1 1 d D U . . .
H14A H 0.245823 0.920841 0.540321 0.074 Uiso 0.875 1 calc R U P C 1
H14B H 0.270992 0.991933 0.511330 0.074 Uiso 0.875 1 calc R U P C 1
C15 C 0.3095(4) 0.9076(3) 0.4634(4) 0.0605(19) Uani 1 1 d D U . . .
H15 H 0.300696 0.933483 0.426946 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4590(5) 0.9213(4) 0.5198(3) 0.0556(19) Uani 1 1 d . . . . .
H16 H 0.415858 0.947751 0.542326 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5656(4) 0.9095(3) 0.5358(2) 0.0363(12) Uani 1 1 d . . . . .
C18 C 0.6413(4) 0.8659(2) 0.5062(2) 0.0292(10) Uani 1 1 d . . . . .
C19 C 0.7340(4) 0.8498(3) 0.5321(2) 0.0292(10) Uani 1 1 d . . . . .
C20 C 0.7573(4) 0.8807(3) 0.5812(2) 0.0359(12) Uani 1 1 d . . . . .
H20 H 0.825874 0.871761 0.600642 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6856(5) 0.9281(3) 0.6086(2) 0.0355(11) Uani 1 1 d . . . . .
C22 C 0.5908(5) 0.9399(3) 0.5866(2) 0.0381(12) Uani 1 1 d . . . . .
H22 H 0.541673 0.967717 0.604257 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8701(6) 0.7638(5) 0.5389(3) 0.051(2) Uani 0.8 1 d . U P D 1
H23A H 0.836516 0.748403 0.572174 0.076 Uiso 0.8 1 calc R U P D 1
H23B H 0.931121 0.793612 0.550809 0.076 Uiso 0.8 1 calc R U P D 1
H23C H 0.895126 0.723867 0.518923 0.076 Uiso 0.8 1 calc R U P D 1
C24 C 0.7144(6) 0.9632(4) 0.6618(3) 0.0531(17) Uani 1 1 d . . . . .
H24A H 0.654714 0.992546 0.670601 0.080 Uiso 1 1 calc R U . . .
H24B H 0.778207 0.991471 0.658751 0.080 Uiso 1 1 calc R U . . .
H24C H 0.729515 0.929334 0.691949 0.080 Uiso 1 1 calc R U . . .
C25 C 0.9701(4) 0.7634(3) 0.3485(2) 0.0298(10) Uani 1 1 d . . . . .
C26 C 0.9532(4) 0.8350(3) 0.3481(2) 0.0332(11) Uani 1 1 d . . . . .
C27 C 1.0160(4) 0.8780(3) 0.3126(2) 0.0385(12) Uani 1 1 d . . . . .
H27 H 1.005287 0.926209 0.313541 0.046 Uiso 1 1 calc R U . . .
C28 C 1.0971(5) 0.8505(3) 0.2745(3) 0.0407(13) Uani 1 1 d . . . . .
C29 C 1.1129(4) 0.7801(3) 0.2729(2) 0.0351(11) Uani 1 1 d . . . . .
H29 H 1.160883 0.760468 0.248952 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0516(4) 0.7355(3) 0.3104(2) 0.0310(11) Uani 1 1 d . . . . .
C31 C 0.8358(5) 0.9252(3) 0.3832(3) 0.0466(14) Uani 1 1 d . . . . .
H31A H 0.895916 0.955885 0.394812 0.070 Uiso 1 1 calc R U . . .
H31B H 0.778426 0.932324 0.407646 0.070 Uiso 1 1 calc R U . . .
H31C H 0.808709 0.935072 0.343953 0.070 Uiso 1 1 calc R U . . .
C32 C 1.1661(6) 0.8980(4) 0.2353(3) 0.0530(16) Uani 1 1 d . . . . .
H32A H 1.240446 0.900818 0.252346 0.080 Uiso 1 1 calc R U . . .
H32B H 1.134934 0.944155 0.232466 0.080 Uiso 1 1 calc R U . . .
H32C H 1.164411 0.877805 0.197587 0.080 Uiso 1 1 calc R U . . .
C33 C 1.0739(4) 0.6616(3) 0.3061(2) 0.0332(11) Uani 1 1 d . . . . .
H33 H 1.111366 0.645120 0.276056 0.040 Uiso 1 1 calc R U . . .
C34 C 1.0597(5) 0.5431(3) 0.3351(3) 0.0466(15) Uani 1 1 d . . . . .
H34 H 0.996623 0.526935 0.309520 0.056 Uiso 1 1 calc R U . . .
C35 C 1.1660(6) 0.5226(4) 0.3037(3) 0.0533(16) Uani 1 1 d . . . . .
H35A H 1.159693 0.542441 0.265213 0.064 Uiso 1 1 calc R U . . .
H35B H 1.230791 0.542092 0.325008 0.064 Uiso 1 1 calc R U . . .
C36 C 1.1775(7) 0.4462(4) 0.2999(3) 0.065(2) Uani 1 1 d . . . . .
H36A H 1.249158 0.434667 0.288429 0.078 Uiso 1 1 calc R U . . .
H36B H 1.122550 0.427732 0.271166 0.078 Uiso 1 1 calc R U . . .
C37 C 1.1637(7) 0.4133(4) 0.3590(3) 0.065(2) Uani 1 1 d . . . . .
H37A H 1.227489 0.425739 0.384850 0.078 Uiso 1 1 calc R U . . .
H37B H 1.164880 0.362843 0.354306 0.078 Uiso 1 1 calc R U . . .
C38 C 1.0580(6) 0.4325(4) 0.3902(3) 0.0593(18) Uani 1 1 d . . . . .
H38A H 0.993257 0.413551 0.368403 0.071 Uiso 1 1 calc R U . . .
H38B H 1.063922 0.411845 0.428364 0.071 Uiso 1 1 calc R U . . .
C39 C 1.0476(5) 0.5090(3) 0.3948(3) 0.0482(15) Uani 1 1 d . . . . .
H39 H 1.112512 0.523999 0.419598 0.058 Uiso 1 1 calc R U . . .
C40 C 0.8746(5) 0.5012(3) 0.4512(3) 0.0461(14) Uani 1 1 d D . . . .
H40 H 0.882847 0.452731 0.450875 0.055 Uiso 1 1 calc R U . . .
C41 C 0.7784(5) 0.5285(3) 0.4818(2) 0.0389(12) Uani 1 1 d D . . . .
C42 C 0.7462(4) 0.5981(3) 0.4805(2) 0.0329(11) Uani 1 1 d . . . . .
C43 C 0.6481(4) 0.6169(3) 0.5102(2) 0.0341(11) Uani 1 1 d . . . . .
C44 C 0.5867(5) 0.5714(3) 0.5427(3) 0.0414(13) Uani 1 1 d . . . . .
H44 H 0.527538 0.587495 0.561014 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6187(5) 0.5025(3) 0.5459(3) 0.0471(15) Uani 1 1 d . . . . .
C46 C 0.7105(5) 0.4823(3) 0.5148(3) 0.0453(14) Uani 1 1 d . . . . .
H46 H 0.728741 0.435032 0.515747 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5201(4) 0.7073(3) 0.5296(3) 0.0391(12) Uani 1 1 d . . . . .
H47A H 0.459323 0.679072 0.514319 0.059 Uiso 1 1 calc R U . . .
H47B H 0.504525 0.755690 0.521183 0.059 Uiso 1 1 calc R U . . .
H47C H 0.532045 0.700908 0.570558 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5504(6) 0.4532(4) 0.5829(3) 0.063(2) Uani 1 1 d . . . . .
H48A H 0.562142 0.466727 0.622679 0.094 Uiso 1 1 calc R U . . .
H48B H 0.573483 0.405637 0.578783 0.094 Uiso 1 1 calc R U . . .
H48C H 0.474017 0.457311 0.569794 0.094 Uiso 1 1 calc R U . . .
O101 O 1.1379(4) 0.8918(3) 0.6680(2) 0.0722(16) Uani 1 1 d . . . . .
O102 O 0.9693(5) 0.9222(4) 0.7131(3) 0.0839(19) Uani 1 1 d . . . . .
O103 O 0.9881(5) 0.8228(3) 0.6597(3) 0.0736(16) Uani 1 1 d . . . . .
O104 O 0.9990(5) 0.9300(4) 0.6160(3) 0.095(2) Uani 1 1 d . . . . .
O100 O 1.1300(5) 0.7116(4) 0.6057(2) 0.121(3) Uani 1 1 d G . . . .
H10A H 1.158870 0.750397 0.597131 0.182 Uiso 1 1 d G U . . .
H10B H 1.084390 0.722877 0.629451 0.182 Uiso 1 1 d G U . . .
O200 O 0.8032(4) 0.7294(3) 0.22911(16) 0.112(3) Uani 1 1 d DG . . . .
H200 H 0.734521 0.736978 0.222900 0.168 Uiso 1 1 d DG U . E -1
O300 O 0.6470(4) 0.7537(4) 0.14975(16) 0.117(4) Uani 0.8 1 d DG . P . .
H30A H 0.670582 0.782038 0.176370 0.176 Uiso 0.8 1 d G U P . .
H30B H 0.681931 0.715868 0.157920 0.176 Uiso 0.8 1 d G U P . .
O400 O 0.3107(6) 0.7748(6) 0.6373(2) 0.0991(4) Uani 0.6 1 d G . P . .
H40A H 0.345510 0.749749 0.663210 0.149 Uiso 0.6 1 d G U P . .
H40B H 0.271240 0.801749 0.655750 0.149 Uiso 0.6 1 d G U P . .
O11 O 0.4614(4) 0.8019(4) 0.19440(19) 0.1008(4) Uani 0.6 1 d G . P F 2
H11C H 0.407312 0.778379 0.178740 0.151 Uiso 0.6 1 d G U P G 2
H11D H 0.517462 0.782008 0.182830 0.151 Uiso 0.6 1 d G U P H 2
C49 C 0.912(2) 0.8025(17) 0.5150(15) 0.044(7) Uani 0.2 1 d . U P D 2
H49A H 0.944227 0.763480 0.496976 0.066 Uiso 0.2 1 calc R U P D 2
H49B H 0.931794 0.800711 0.555872 0.066 Uiso 0.2 1 calc R U P D 2
H49C H 0.938429 0.845370 0.499933 0.066 Uiso 0.2 1 calc R U P D 2
C50 C 0.1252(7) 0.9543(4) 0.4852(4) 0.064(2) Uani 0.85 1 d D U P I 1
H50A H 0.113842 0.985104 0.452115 0.076 Uiso 1 1 calc R U . I 1
H50B H 0.085065 0.972072 0.515920 0.076 Uiso 1 1 calc R U . I 1
C13 C 0.171(3) 0.890(2) 0.5248(12) 0.076(15) Uani 0.15 1 d D U P I 2
H13A H 0.132374 0.904988 0.557072 0.091 Uiso 0.15 1 calc R U P I 2
H13B H 0.212100 0.847670 0.535079 0.091 Uiso 0.15 1 calc R U P I 2
H20A H 0.849940 0.711510 0.199720 0.113 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Zn1 3.4302(7) . ?
Dy1 Zn2 3.5295(7) . ?
Dy1 O1 2.224(3) . ?
Dy1 O2 2.491(3) . ?
Dy1 O3 2.407(3) . ?
Dy1 O4 2.388(3) . ?
Dy1 O5 2.421(4) . ?
Dy1 O6 2.896(4) . ?
Dy1 O7 2.248(3) . ?
Dy1 O8 2.816(4) . ?
Dy1 O9 2.375(4) . ?
Zn1 Cl1 2.3504(19) . ?
Zn1 O1 2.071(3) . ?
Zn1 O3 1.869(3) . ?
Zn1 N1 2.045(5) . ?
Zn1 N2 2.158(5) . ?
Zn2 Cl2 2.0669(14) . ?
Zn2 O5 1.966(3) . ?
Zn2 O7 2.191(4) . ?
Zn2 N3 2.232(5) . ?
Zn2 N4 2.035(5) . ?
Cl3 O101 1.426(5) . ?
Cl3 O102 1.532(7) . ?
Cl3 O103 1.419(6) . ?
Cl3 O104 1.369(5) . ?
O1 C1 1.257(6) . ?
O2 C2 1.299(5) . ?
O2 C7 1.505(6) . ?
O3 C18 1.307(6) . ?
O4 C19 1.464(6) . ?
O4 C23 1.374(7) . ?
O4 C49 1.45(3) . ?
O5 C25 1.434(6) . ?
O6 C26 1.510(7) . ?
O6 C31 1.430(7) . ?
O7 C42 1.405(6) . ?
O8 C43 1.384(6) . ?
O8 C47 1.554(6) . ?
O9 H9B 0.844(19) . ?
O9 H9A 0.860(19) . ?
N1 C9 1.243(7) . ?
N1 C10 1.656(8) . ?
N2 C15 1.443(6) . ?
N2 C16 1.199(8) . ?
N3 C33 1.323(7) . ?
N3 C34 1.493(7) . ?
N4 C39 1.598(8) . ?
N4 C40 1.357(8) . ?
C1 C2 1.480(7) . ?
C1 C6 1.358(6) . ?
C2 C3 1.311(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.338(7) . ?
C4 C5 1.450(8) . ?
C4 C8 1.448(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.347(7) . ?
C6 C9 1.549(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.463(7) . ?
C10 C15 1.492(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.538(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C50 1.521(10) . ?
C12 C13 1.55(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.556(8) . ?
C14 C50 1.469(8) . ?
C14 C13 1.507(11) . ?
C15 H15 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.372(8) . ?
C17 C18 1.500(7) . ?
C17 C22 1.356(8) . ?
C18 C19 1.297(6) . ?
C19 C20 1.322(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.484(8) . ?
C21 C22 1.271(8) . ?
C21 C24 1.454(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.413(7) . ?
C25 C30 1.530(8) . ?
C26 C27 1.473(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.526(9) . ?
C28 C29 1.389(8) . ?
C28 C32 1.623(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.510(8) . ?
C30 C33 1.473(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.641(9) . ?
C34 C39 1.589(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.499(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.570(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.626(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.503(9) . ?
C39 H39 1.0000 . ?
C40 H40 0.9500 . ?
C40 C41 1.564(8) . ?
C41 C42 1.415(7) . ?
C41 C46 1.512(8) . ?
C42 C43 1.525(8) . ?
C43 C44 1.447(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.402(9) . ?
C45 C46 1.481(10) . ?
C45 C48 1.607(9) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O100 H10A 0.8709 . ?
O100 H10B 0.8710 . ?
O200 H200 0.8707 . ?
O200 H20A 1.018(4) . ?
O300 H30A 0.8701 . ?
O300 H30B 0.8699 . ?
O400 H40A 0.8700 . ?
O400 H40B 0.8698 . ?
O11 H11C 0.8701 . ?
O11 H11D 0.8711 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Dy1 Zn2 176.900(16) . . ?
O1 Dy1 Zn1 35.48(8) . . ?
O1 Dy1 Zn2 141.56(8) . . ?
O1 Dy1 O2 69.99(11) . . ?
O1 Dy1 O3 63.47(12) . . ?
O1 Dy1 O4 115.98(13) . . ?
O1 Dy1 O5 147.49(12) . . ?
O1 Dy1 O6 126.63(11) . . ?
O1 Dy1 O7 113.16(12) . . ?
O1 Dy1 O8 65.47(12) . . ?
O1 Dy1 O9 84.99(13) . . ?
O2 Dy1 Zn1 102.65(7) . . ?
O2 Dy1 Zn2 75.00(7) . . ?
O2 Dy1 O6 121.71(12) . . ?
O2 Dy1 O8 91.85(12) . . ?
O3 Dy1 Zn1 31.59(8) . . ?
O3 Dy1 Zn2 150.18(8) . . ?
O3 Dy1 O2 133.29(11) . . ?
O3 Dy1 O5 140.44(12) . . ?
O3 Dy1 O6 85.05(12) . . ?
O3 Dy1 O8 72.98(12) . . ?
O4 Dy1 Zn1 90.42(8) . . ?
O4 Dy1 Zn2 91.16(8) . . ?
O4 Dy1 O2 157.32(12) . . ?
O4 Dy1 O3 59.04(11) . . ?
O4 Dy1 O5 96.33(12) . . ?
O4 Dy1 O6 73.78(13) . . ?
O4 Dy1 O8 72.91(13) . . ?
O5 Dy1 Zn1 150.02(8) . . ?
O5 Dy1 Zn2 32.26(8) . . ?
O5 Dy1 O2 81.62(12) . . ?
O5 Dy1 O6 57.02(11) . . ?
O5 Dy1 O8 132.87(11) . . ?
O6 Dy1 Zn1 97.60(8) . . ?
O6 Dy1 Zn2 85.40(8) . . ?
O7 Dy1 Zn1 140.64(9) . . ?
O7 Dy1 Zn2 36.78(9) . . ?
O7 Dy1 O2 69.64(12) . . ?
O7 Dy1 O3 133.13(13) . . ?
O7 Dy1 O4 88.46(13) . . ?
O7 Dy1 O5 68.94(12) . . ?
O7 Dy1 O6 119.66(12) . . ?
O7 Dy1 O8 65.11(12) . . ?
O7 Dy1 O9 128.20(13) . . ?
O8 Dy1 Zn1 77.01(7) . . ?
O8 Dy1 Zn2 100.93(7) . . ?
O8 Dy1 O6 146.18(11) . . ?
O9 Dy1 Zn1 81.45(9) . . ?
O9 Dy1 Zn2 99.64(9) . . ?
O9 Dy1 O2 72.86(13) . . ?
O9 Dy1 O3 98.63(13) . . ?
O9 Dy1 O4 128.08(14) . . ?
O9 Dy1 O5 71.40(12) . . ?
O9 Dy1 O6 56.97(12) . . ?
O9 Dy1 O8 150.11(12) . . ?
Cl1 Zn1 Dy1 91.29(4) . . ?
O1 Zn1 Dy1 38.56(9) . . ?
O1 Zn1 Cl1 102.52(11) . . ?
O1 Zn1 N2 139.7(2) . . ?
O3 Zn1 Dy1 42.41(10) . . ?
O3 Zn1 Cl1 102.35(13) . . ?
O3 Zn1 O1 76.36(13) . . ?
O3 Zn1 N1 140.40(19) . . ?
O3 Zn1 N2 93.21(17) . . ?
N1 Zn1 Dy1 125.61(13) . . ?
N1 Zn1 Cl1 116.63(16) . . ?
N1 Zn1 O1 88.17(16) . . ?
N1 Zn1 N2 75.4(2) . . ?
N2 Zn1 Dy1 133.13(13) . . ?
N2 Zn1 Cl1 117.76(19) . . ?
Cl2 Zn2 Dy1 117.09(5) . . ?
Cl2 Zn2 O7 117.10(11) . . ?
Cl2 Zn2 N3 101.19(12) . . ?
O5 Zn2 Dy1 41.10(11) . . ?
O5 Zn2 Cl2 107.46(11) . . ?
O5 Zn2 O7 78.88(14) . . ?
O5 Zn2 N3 88.39(15) . . ?
O5 Zn2 N4 145.98(17) . . ?
O7 Zn2 Dy1 37.91(9) . . ?
O7 Zn2 N3 141.67(14) . . ?
N3 Zn2 Dy1 122.14(10) . . ?
N4 Zn2 Dy1 120.57(15) . . ?
N4 Zn2 Cl2 106.52(15) . . ?
N4 Zn2 O7 87.33(17) . . ?
N4 Zn2 N3 83.41(19) . . ?
O101 Cl3 O102 117.9(3) . . ?
O103 Cl3 O101 108.1(4) . . ?
O103 Cl3 O102 105.0(4) . . ?
O104 Cl3 O101 101.5(4) . . ?
O104 Cl3 O102 110.3(5) . . ?
O104 Cl3 O103 114.5(4) . . ?
Zn1 O1 Dy1 105.97(14) . . ?
C1 O1 Dy1 118.8(3) . . ?
C1 O1 Zn1 122.6(3) . . ?
C2 O2 Dy1 110.6(3) . . ?
C2 O2 C7 119.0(4) . . ?
C7 O2 Dy1 129.2(3) . . ?
Zn1 O3 Dy1 106.00(14) . . ?
C18 O3 Dy1 132.4(3) . . ?
C18 O3 Zn1 119.3(3) . . ?
C19 O4 Dy1 122.7(3) . . ?
C23 O4 Dy1 117.4(4) . . ?
C23 O4 C19 114.5(5) . . ?
C49 O4 Dy1 115.5(13) . . ?
C49 O4 C19 117.2(13) . . ?
Zn2 O5 Dy1 106.64(15) . . ?
C25 O5 Dy1 133.6(3) . . ?
C25 O5 Zn2 119.6(3) . . ?
C26 O6 Dy1 114.8(3) . . ?
C31 O6 Dy1 121.7(3) . . ?
C31 O6 C26 115.6(4) . . ?
Zn2 O7 Dy1 105.31(15) . . ?
C42 O7 Dy1 124.4(3) . . ?
C42 O7 Zn2 130.0(3) . . ?
C43 O8 Dy1 112.5(3) . . ?
C43 O8 C47 113.3(4) . . ?
C47 O8 Dy1 131.8(3) . . ?
Dy1 O9 H9B 127(3) . . ?
Dy1 O9 H9A 124(3) . . ?
H9B O9 H9A 109(4) . . ?
C9 N1 Zn1 116.6(4) . . ?
C9 N1 C10 127.1(5) . . ?
C10 N1 Zn1 116.2(3) . . ?
C15 N2 Zn1 115.3(4) . . ?
C16 N2 Zn1 131.4(4) . . ?
C16 N2 C15 113.3(6) . . ?
C33 N3 Zn2 128.2(4) . . ?
C33 N3 C34 118.6(5) . . ?
C34 N3 Zn2 113.2(4) . . ?
C39 N4 Zn2 104.4(4) . . ?
C40 N4 Zn2 126.8(4) . . ?
C40 N4 C39 128.6(5) . . ?
O1 C1 C2 121.5(4) . . ?
O1 C1 C6 116.6(5) . . ?
C6 C1 C2 121.9(4) . . ?
O2 C2 C1 116.2(4) . . ?
O2 C2 C3 117.8(5) . . ?
C3 C2 C1 126.0(4) . . ?
C2 C3 H3 123.8 . . ?
C2 C3 C4 112.5(5) . . ?
C4 C3 H3 123.8 . . ?
C3 C4 C5 122.1(5) . . ?
C3 C4 C8 111.7(5) . . ?
C8 C4 C5 126.2(5) . . ?
C4 C5 H5 116.6 . . ?
C6 C5 C4 126.8(5) . . ?
C6 C5 H5 116.6 . . ?
C1 C6 C9 126.6(5) . . ?
C5 C6 C1 110.5(5) . . ?
C5 C6 C9 122.7(5) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.1(5) . . ?
N1 C9 H9 116.5 . . ?
C6 C9 H9 116.5 . . ?
N1 C10 H10 108.6 . . ?
C11 C10 N1 114.6(6) . . ?
C11 C10 H10 108.6 . . ?
C11 C10 C15 110.1(6) . . ?
C15 C10 N1 106.2(5) . . ?
C15 C10 H10 108.6 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C10 C11 C12 105.8(6) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C11 C12 H12A 107.5 . . ?
C11 C12 H12B 107.5 . . ?
C11 C12 C13 109(2) . . ?
H12A C12 H12B 107.0 . . ?
C50 C12 C11 119.2(10) . . ?
C50 C12 H12A 107.5 . . ?
C50 C12 H12B 107.5 . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C50 C14 H14A 108.0 . . ?
C50 C14 H14B 108.0 . . ?
C50 C14 C15 117.3(6) . . ?
C13 C14 C15 104(2) . . ?
N2 C15 C10 104.1(5) . . ?
N2 C15 C14 123.3(6) . . ?
N2 C15 H15 106.0 . . ?
C10 C15 C14 110.2(6) . . ?
C10 C15 H15 106.0 . . ?
C14 C15 H15 106.0 . . ?
N2 C16 H16 121.9 . . ?
N2 C16 C17 116.3(6) . . ?
C17 C16 H16 121.9 . . ?
C16 C17 C18 127.6(5) . . ?
C22 C17 C16 107.9(5) . . ?
C22 C17 C18 124.3(5) . . ?
O3 C18 C17 131.6(4) . . ?
C19 C18 O3 108.8(5) . . ?
C19 C18 C17 119.5(5) . . ?
C18 C19 O4 115.9(4) . . ?
C18 C19 C20 114.8(5) . . ?
C20 C19 O4 129.3(4) . . ?
C19 C20 H20 117.2 . . ?
C19 C20 C21 125.5(5) . . ?
C21 C20 H20 117.2 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 C24 114.5(6) . . ?
C24 C21 C20 124.6(5) . . ?
C17 C22 H22 122.8 . . ?
C21 C22 C17 114.4(5) . . ?
C21 C22 H22 122.8 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C30 128.1(4) . . ?
C26 C25 O5 114.6(5) . . ?
C26 C25 C30 117.2(5) . . ?
C25 C26 O6 111.7(5) . . ?
C25 C26 C27 118.5(5) . . ?
C27 C26 O6 129.8(5) . . ?
C26 C27 H27 117.7 . . ?
C26 C27 C28 124.6(5) . . ?
C28 C27 H27 117.7 . . ?
C27 C28 C32 124.4(5) . . ?
C29 C28 C27 117.9(5) . . ?
C29 C28 C32 117.7(6) . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(5) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C25 123.6(5) . . ?
C33 C30 C25 122.1(5) . . ?
C33 C30 C29 114.2(5) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C30 120.6(5) . . ?
N3 C33 H33 119.7 . . ?
C30 C33 H33 119.7 . . ?
N3 C34 H34 105.8 . . ?
N3 C34 C35 115.9(5) . . ?
N3 C34 C39 105.0(5) . . ?
C35 C34 H34 105.8 . . ?
C39 C34 H34 105.8 . . ?
C39 C34 C35 117.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 110.9(6) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C35 C36 C37 109.5(6) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37A 107.6 . . ?
C36 C37 H37B 107.6 . . ?
C36 C37 C38 118.9(6) . . ?
H37A C37 H37B 107.0 . . ?
C38 C37 H37A 107.6 . . ?
C38 C37 H37B 107.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 C37 110.1(6) . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
N4 C39 H39 105.1 . . ?
C34 C39 N4 114.0(4) . . ?
C34 C39 H39 105.1 . . ?
C38 C39 N4 116.8(6) . . ?
C38 C39 C34 109.4(6) . . ?
C38 C39 H39 105.1 . . ?
N4 C40 H40 115.6 . . ?
N4 C40 C41 128.8(5) . . ?
C41 C40 H40 115.6 . . ?
C42 C41 C40 123.2(5) . . ?
C42 C41 C46 114.2(5) . . ?
C46 C41 C40 122.6(5) . . ?
O7 C42 C41 120.3(5) . . ?
O7 C42 C43 122.2(4) . . ?
C41 C42 C43 117.5(5) . . ?
O8 C43 C42 110.8(4) . . ?
O8 C43 C44 122.6(5) . . ?
C44 C43 C42 126.6(5) . . ?
C43 C44 H44 121.6 . . ?
C45 C44 C43 116.9(6) . . ?
C45 C44 H44 121.6 . . ?
C44 C45 C46 117.4(5) . . ?
C44 C45 C48 116.0(6) . . ?
C46 C45 C48 126.7(6) . . ?
C41 C46 H46 116.3 . . ?
C45 C46 C41 127.3(5) . . ?
C45 C46 H46 116.3 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H10A O100 H10B 104.4 . . ?
H200 O200 H20A 124.6 . . ?
H30A O300 H30B 104.4 . . ?
H40A O400 H40B 104.5 . . ?
H11C O11 H11D 104.4 . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C12 C50 H50A 111.6 . . ?
C12 C50 H50B 111.6 . . ?
C14 C50 C12 100.8(6) . . ?
C14 C50 H50A 111.6 . . ?
C14 C50 H50B 111.6 . . ?
H50A C50 H50B 109.4 . . ?
C12 C13 H13A 112.2 . . ?
C12 C13 H13B 112.2 . . ?
C14 C13 C12 97.6(11) . . ?
C14 C13 H13A 112.2 . . ?
C14 C13 H13B 112.2 . . ?
H13A C13 H13B 109.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7B N4 0.98 2.57 3.472(7) 152.4 . yes
C11 H11A Cl2 0.99 2.91 3.724(10) 140.6 1_455 yes
C20 H20 Cl3 0.95 2.80 3.707(5) 161.1 . yes
C20 H20 O103 0.95 2.54 3.472(8) 166.7 . yes
C20 H20 O104 0.95 2.44 3.206(8) 137.2 . yes
C31 H31A O104 0.98 2.61 3.500(9) 150.8 3_776 yes
C33 H33 Cl3 0.95 2.88 3.539(5) 127.7 4_575 yes
C34 H34 O102 1.00 2.49 3.086(8) 117.6 4_575 yes
C35 H35A O101 0.99 2.64 3.621(9) 173.7 4_575 yes
C40 H40 Cl2 0.95 2.91 3.721(6) 143.7 3_766 yes
C47 H47C O300 0.98 2.42 3.222(8) 138.4 4_576 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 Zn1 O3 C18 -165.0(5) . . . . ?
Dy1 O1 C1 C2 10.7(6) . . . . ?
Dy1 O1 C1 C6 -172.7(4) . . . . ?
Dy1 O2 C2 C1 -14.7(5) . . . . ?
Dy1 O2 C2 C3 167.2(4) . . . . ?
Dy1 O3 C18 C17 -163.8(4) . . . . ?
Dy1 O3 C18 C19 12.6(7) . . . . ?
Dy1 O4 C19 C18 -2.3(6) . . . . ?
Dy1 O4 C19 C20 176.2(5) . . . . ?
Dy1 O5 C25 C26 26.6(6) . . . . ?
Dy1 O5 C25 C30 -151.2(3) . . . . ?
Dy1 O6 C26 C25 -20.4(5) . . . . ?
Dy1 O6 C26 C27 161.4(4) . . . . ?
Dy1 O7 C42 C41 155.9(4) . . . . ?
Dy1 O7 C42 C43 -22.0(6) . . . . ?
Dy1 O8 C43 C42 13.1(5) . . . . ?
Dy1 O8 C43 C44 -166.5(4) . . . . ?
Zn1 O1 C1 C2 147.1(4) . . . . ?
Zn1 O1 C1 C6 -36.3(6) . . . . ?
Zn1 O3 C18 C17 -3.6(8) . . . . ?
Zn1 O3 C18 C19 172.9(4) . . . . ?
Zn1 N1 C9 C6 9.3(8) . . . . ?
Zn1 N1 C10 C11 143.6(5) . . . . ?
Zn1 N1 C10 C15 21.7(7) . . . . ?
Zn1 N2 C15 C10 52.7(8) . . . . ?
Zn1 N2 C15 C14 178.8(6) . . . . ?
Zn1 N2 C16 C17 -4.5(12) . . . . ?
Zn2 O5 C25 C26 -148.3(3) . . . . ?
Zn2 O5 C25 C30 33.9(6) . . . . ?
Zn2 O7 C42 C41 -17.2(6) . . . . ?
Zn2 O7 C42 C43 164.9(3) . . . . ?
Zn2 N3 C33 C30 -3.5(6) . . . . ?
Zn2 N3 C34 C35 -149.1(4) . . . . ?
Zn2 N3 C34 C39 -17.8(6) . . . . ?
Zn2 N4 C39 C34 -49.4(6) . . . . ?
Zn2 N4 C39 C38 -178.7(5) . . . . ?
Zn2 N4 C40 C41 3.7(9) . . . . ?
Cl1 Zn1 O3 Dy1 -78.14(15) . . . . ?
Cl1 Zn1 O3 C18 116.9(4) . . . . ?
O1 Zn1 O3 Dy1 21.95(15) . . . . ?
O1 Zn1 O3 C18 -143.0(4) . . . . ?
O1 C1 C2 O2 4.4(7) . . . . ?
O1 C1 C2 C3 -177.6(5) . . . . ?
O1 C1 C6 C5 179.3(5) . . . . ?
O1 C1 C6 C9 -6.3(8) . . . . ?
O2 C2 C3 C4 176.3(5) . . . . ?
O3 C18 C19 O4 -5.3(7) . . . . ?
O3 C18 C19 C20 176.0(5) . . . . ?
O4 C19 C20 C21 -175.9(5) . . . . ?
O5 C25 C26 O6 2.2(6) . . . . ?
O5 C25 C26 C27 -179.4(4) . . . . ?
O5 C25 C30 C29 177.3(4) . . . . ?
O5 C25 C30 C33 -0.6(7) . . . . ?
O6 C26 C27 C28 179.7(5) . . . . ?
O7 C42 C43 O8 1.9(6) . . . . ?
O7 C42 C43 C44 -178.6(5) . . . . ?
O8 C43 C44 C45 177.6(5) . . . . ?
N1 Zn1 O3 Dy1 91.8(3) . . . . ?
N1 Zn1 O3 C18 -73.2(5) . . . . ?
N1 C10 C11 C12 -177.6(7) . . . . ?
N1 C10 C15 N2 -44.0(8) . . . . ?
N1 C10 C15 C14 -178.1(5) . . . . ?
N2 Zn1 O3 Dy1 162.5(2) . . . . ?
N2 Zn1 O3 C18 -2.4(4) . . . . ?
N2 C16 C17 C18 -3.7(12) . . . . ?
N2 C16 C17 C22 -178.6(7) . . . . ?
N3 C34 C35 C36 177.4(5) . . . . ?
N3 C34 C39 N4 44.1(7) . . . . ?
N3 C34 C39 C38 177.0(5) . . . . ?
N4 C40 C41 C42 8.0(9) . . . . ?
N4 C40 C41 C46 -173.0(6) . . . . ?
C1 C2 C3 C4 -1.6(8) . . . . ?
C1 C6 C9 N1 22.1(10) . . . . ?
C2 C1 C6 C5 -4.1(7) . . . . ?
C2 C1 C6 C9 170.2(5) . . . . ?
C2 C3 C4 C5 -3.5(9) . . . . ?
C2 C3 C4 C8 177.9(6) . . . . ?
C3 C4 C5 C6 5.2(10) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C9 -175.4(6) . . . . ?
C5 C6 C9 N1 -164.2(6) . . . . ?
C6 C1 C2 O2 -172.0(5) . . . . ?
C6 C1 C2 C3 6.0(8) . . . . ?
C7 O2 C2 C1 176.6(5) . . . . ?
C7 O2 C2 C3 -1.5(7) . . . . ?
C8 C4 C5 C6 -176.3(7) . . . . ?
C9 N1 C10 C11 -36.2(9) . . . . ?
C9 N1 C10 C15 -158.0(6) . . . . ?
C10 N1 C9 C6 -171.0(6) . . . . ?
C10 C11 C12 C50 63.0(11) . . . . ?
C10 C11 C12 C13 -7.6(13) . . . . ?
C11 C10 C15 N2 -168.7(7) . . . . ?
C11 C10 C15 C14 57.3(9) . . . . ?
C11 C12 C50 C14 -56.9(11) . . . . ?
C11 C12 C13 C14 75(3) . . . . ?
C15 N2 C16 C17 176.6(7) . . . . ?
C15 C10 C11 C12 -57.9(10) . . . . ?
C15 C14 C50 C12 52.0(11) . . . . ?
C15 C14 C13 C12 -74(3) . . . . ?
C16 N2 C15 C10 -128.3(8) . . . . ?
C16 N2 C15 C14 -2.1(11) . . . . ?
C16 C17 C18 O3 8.9(11) . . . . ?
C16 C17 C18 C19 -167.3(7) . . . . ?
C16 C17 C22 C21 174.4(6) . . . . ?
C17 C18 C19 O4 171.7(5) . . . . ?
C17 C18 C19 C20 -7.0(8) . . . . ?
C18 C17 C22 C21 -0.7(9) . . . . ?
C18 C19 C20 C21 2.6(9) . . . . ?
C19 C20 C21 C22 3.5(9) . . . . ?
C19 C20 C21 C24 -177.9(6) . . . . ?
C20 C21 C22 C17 -4.0(9) . . . . ?
C22 C17 C18 O3 -177.0(6) . . . . ?
C22 C17 C18 C19 6.8(9) . . . . ?
C23 O4 C19 C18 -155.7(6) . . . . ?
C23 O4 C19 C20 22.8(9) . . . . ?
C24 C21 C22 C17 177.3(6) . . . . ?
C25 C26 C27 C28 1.6(8) . . . . ?
C25 C30 C33 N3 -14.8(6) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
C26 C25 C30 C33 -178.4(4) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C26 C27 C28 C32 179.9(5) . . . . ?
C27 C28 C29 C30 -2.0(7) . . . . ?
C28 C29 C30 C25 2.3(7) . . . . ?
C28 C29 C30 C33 -179.7(4) . . . . ?
C29 C30 C33 N3 167.2(4) . . . . ?
C30 C25 C26 O6 -179.7(4) . . . . ?
C30 C25 C26 C27 -1.3(6) . . . . ?
C31 O6 C26 C25 -169.9(4) . . . . ?
C31 O6 C26 C27 11.9(7) . . . . ?
C32 C28 C29 C30 178.3(4) . . . . ?
C33 N3 C34 C35 31.6(7) . . . . ?
C33 N3 C34 C39 162.9(5) . . . . ?
C34 N3 C33 C30 175.7(4) . . . . ?
C34 C35 C36 C37 -47.5(8) . . . . ?
C35 C34 C39 N4 174.5(5) . . . . ?
C35 C34 C39 C38 -52.5(8) . . . . ?
C35 C36 C37 C38 52.3(10) . . . . ?
C36 C37 C38 C39 -53.6(9) . . . . ?
C37 C38 C39 N4 -179.6(5) . . . . ?
C37 C38 C39 C34 48.9(7) . . . . ?
C39 N4 C40 C41 178.6(5) . . . . ?
C39 C34 C35 C36 52.2(8) . . . . ?
C40 N4 C39 C34 134.8(6) . . . . ?
C40 N4 C39 C38 5.5(9) . . . . ?
C40 C41 C42 O7 -0.5(8) . . . . ?
C40 C41 C42 C43 177.5(5) . . . . ?
C40 C41 C46 C45 179.3(6) . . . . ?
C41 C42 C43 O8 -176.1(4) . . . . ?
C41 C42 C43 C44 3.5(8) . . . . ?
C42 C41 C46 C45 -1.6(8) . . . . ?
C42 C43 C44 C45 -1.9(8) . . . . ?
C43 C44 C45 C46 -1.3(8) . . . . ?
C43 C44 C45 C48 179.1(5) . . . . ?
C44 C45 C46 C41 3.2(9) . . . . ?
C46 C41 C42 O7 -179.5(4) . . . . ?
C46 C41 C42 C43 -1.5(7) . . . . ?
C47 O8 C43 C42 177.7(4) . . . . ?
C47 O8 C43 C44 -1.8(7) . . . . ?
C48 C45 C46 C41 -177.2(6) . . . . ?
C49 O4 C19 C18 152.7(17) . . . . ?
C49 O4 C19 C20 -28.8(18) . . . . ?
C50 C14 C15 N2 179.1(8) . . . . ?
C50 C14 C15 C10 -57.4(10) . . . . ?
C13 C14 C15 N2 -110.2(13) . . . . ?
C13 C14 C15 C10 13.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2359383'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H30 N2 O4'
_chemical_formula_weight         410.50

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.8442(10)
_cell_length_b                   25.538(2)
_cell_length_c                   8.7128(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4637.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    560
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25447
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2548
_reflns_number_gt                2489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker Smart APEX-II CCD Diffractometer'
_computing_data_reduction        'Bruker SAINT plus'
_computing_molecular_graphics    
'Olex2 1.5-alpha (Dolomanov et al., 2009)and mercury'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+2.8072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2548
_refine_ls_number_parameters     146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.62886(6) 0.32622(5) 0.61759(15) 0.0303(3) Uani 1 1 d . . . . .
H1 H 0.6493(11) 0.3112(9) 0.544(3) 0.036(6) Uiso 1 1 d . . . . .
O2 O 0.55686(6) 0.34909(5) 0.85606(15) 0.0334(3) Uani 1 1 d . . . . .
N1 N 0.68066(6) 0.25468(6) 0.44158(16) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.60424(7) 0.28576(6) 0.69850(19) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.56573(7) 0.29684(7) 0.82720(19) 0.0266(4) Uani 1 1 d . . . . .
C3 C 0.54038(8) 0.25669(7) 0.9146(2) 0.0292(4) Uani 1 1 d . . . . .
H3 H 0.514284 0.264737 1.000857 0.035 Uiso 1 1 calc R U . . .
C4 C 0.55278(8) 0.20402(7) 0.8774(2) 0.0321(4) Uani 1 1 d . . . . .
C5 C 0.58962(8) 0.19312(7) 0.7499(2) 0.0278(4) Uani 1 1 d . . . . .
H5 H 0.597630 0.157685 0.722745 0.033 Uiso 1 1 calc R U . . .
C6 C 0.61549(7) 0.23341(6) 0.65948(19) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.51518(10) 0.36221(8) 0.9804(3) 0.0409(5) Uani 1 1 d . . . . .
H7A H 0.472715 0.346959 0.962235 0.061 Uiso 1 1 calc R U . . .
H7B H 0.511392 0.400373 0.988015 0.061 Uiso 1 1 calc R U . . .
H7C H 0.532848 0.348299 1.076365 0.061 Uiso 1 1 calc R U . . .
C8 C 0.52687(12) 0.16073(8) 0.9777(3) 0.0517(6) Uani 1 1 d . . . . .
H8A H 0.480078 0.159252 0.967805 0.078 Uiso 1 1 calc R U . . .
H8B H 0.538323 0.167628 1.084928 0.078 Uiso 1 1 calc R U . . .
H8C H 0.545404 0.127214 0.945580 0.078 Uiso 1 1 calc R U . . .
C9 C 0.65402(8) 0.21974(7) 0.52506(19) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.659402 0.183884 0.499061 0.029 Uiso 1 1 calc R U . . .
C10 C 0.71697(8) 0.23679(7) 0.30787(18) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.7250(9) 0.1989(8) 0.306(2) 0.019(4) Uiso 1 1 d . . . . .
C11 C 0.67959(9) 0.25029(8) 0.1625(2) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.638494 0.230857 0.162141 0.042 Uiso 1 1 calc R U . . .
H11B H 0.669615 0.288191 0.162096 0.042 Uiso 1 1 calc R U . . .
C12 C 0.71736(10) 0.23662(9) 0.0186(2) 0.0413(5) Uani 1 1 d . . . . .
H12A H 0.692854 0.247718 -0.073166 0.050 Uiso 1 1 calc R U . . .
H12B H 0.723334 0.198204 0.013049 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3519(19) . ?
O1 H1 0.86(3) . ?
O2 C2 1.370(2) . ?
O2 C7 1.429(2) . ?
N1 C9 1.278(2) . ?
N1 C10 1.462(2) . ?
C1 C6 1.399(2) . ?
C1 C2 1.408(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.407(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 C8 1.509(3) . ?
C5 C6 1.404(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.462(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.527(2) . ?
C10 C10 1.534(3) 14_655 ?
C10 H10 0.983(19) . ?
C11 C12 1.521(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.523(4) 14_655 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 103.7(15) . . ?
C2 O2 C7 116.71(14) . . ?
C9 N1 C10 117.39(14) . . ?
O1 C1 C6 122.67(15) . . ?
O1 C1 C2 118.57(14) . . ?
C6 C1 C2 118.76(15) . . ?
O2 C2 C3 124.72(15) . . ?
O2 C2 C1 114.76(14) . . ?
C3 C2 C1 120.52(15) . . ?
C2 C3 C4 120.77(16) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.75(16) . . ?
C5 C4 C8 121.19(17) . . ?
C3 C4 C8 120.05(18) . . ?
C4 C5 C6 121.20(15) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.98(15) . . ?
C1 C6 C9 120.97(15) . . ?
C5 C6 C9 119.05(15) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 121.86(15) . . ?
N1 C9 H9 119.1 . . ?
C6 C9 H9 119.1 . . ?
N1 C10 C11 109.05(13) . . ?
N1 C10 C10 109.10(12) . 14_655 ?
C11 C10 C10 111.03(12) . 14_655 ?
N1 C10 H10 114.0(12) . . ?
C11 C10 H10 107.3(12) . . ?
C10 C10 H10 106.3(11) 14_655 . ?
C12 C11 C10 111.59(14) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C12 111.07(15) . 14_655 ?
C11 C12 H12A 109.4 . . ?
C12 C12 H12A 109.4 14_655 . ?
C11 C12 H12B 109.4 . . ?
C12 C12 H12B 109.4 14_655 . ?
H12A C12 H12B 108.0 . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_apjg252_new_no_sq
_database_code_depnum_ccdc_archive 'CCDC 2359059'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H59 Dy I N4 O10 Zn2, I3, 4[H2O]'
_chemical_formula_sum            'C50 H67 Dy I4 N4 O14 Zn2'
_chemical_formula_weight         1748.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5913(11)
_cell_length_b                   13.6488(12)
_cell_length_c                   19.5604(17)
_cell_angle_alpha                103.066(3)
_cell_angle_beta                 94.469(3)
_cell_angle_gamma                114.008(3)
_cell_volume                     2936.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    599
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            189984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14131
_reflns_number_total             15903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker Smart APEX-II CCD Diffractometer'
_computing_data_reduction        'Bruker SAINT plus'
_computing_molecular_graphics    
'Olex2 1.5-alpha (Dolomanov et al., 2009 and mercury)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         15903
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+17.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1230
_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. Uiso/Uaniso restraints and constraints
Uanis(I4A) \\sim Ueq, Uanis(I3A) \\sim Ueq, Uanis(I2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 I4A, I3A, I2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Dy1(0.75) Dy1A(0.25) Zn2(0.65) Zn2A(0.35) I1(0.5) I1A(0.5) I2(0.8)
 I3(0.8) I4(0.8) I2A(0.2) I3A(0.2) I4A(0.2)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C34(H34), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C16(H16), C20(H20), C22(H22), C27(H27), C29(H29),
 C33(H33), C40(H40), C44(H44), C46(H46)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.42342(8) 0.71066(7) 0.72316(4) 0.0237(3) Uani 0.75 1 d . . P A 1
Dy1A Dy 0.4226(3) 0.7095(3) 0.72365(18) 0.0428(14) Uani 0.25 1 d . . P A 2
Zn1 Zn 0.37874(4) 0.75409(4) 0.55303(3) 0.02462(11) Uani 1 1 d . . . . .
Zn2 Zn 0.4472(3) 0.6926(4) 0.8887(2) 0.0284(4) Uani 0.65 1 d . . P A 1
Zn2A Zn 0.4768(5) 0.6972(8) 0.8943(5) 0.0407(13) Uani 0.35 1 d . . P A 2
I1 I 0.48946(17) 0.70488(13) 0.45510(9) 0.0300(4) Uani 0.5 1 d . . P A .
I1A I 0.4877(3) 0.7014(3) 0.45689(17) 0.0708(9) Uani 0.5 1 d . . P A 2
O1 O 0.4668(3) 0.8346(3) 0.65446(17) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.6194(3) 0.9003(3) 0.76762(18) 0.0356(7) Uani 1 1 d . . . . .
O3 O 0.3171(3) 0.6360(3) 0.60848(17) 0.0276(6) Uani 1 1 d . . . . .
O4 O 0.3578(3) 0.4916(3) 0.65519(18) 0.0320(7) Uani 1 1 d . . . . .
O5 O 0.5268(3) 0.6685(3) 0.80420(19) 0.0365(7) Uani 1 1 d . . . . .
O6 O 0.5932(3) 0.6654(3) 0.6851(2) 0.0376(8) Uani 1 1 d . . . . .
O7 O 0.4274(3) 0.8014(3) 0.84123(18) 0.0352(7) Uani 1 1 d . . . . .
O8 O 0.2856(4) 0.8095(3) 0.74331(19) 0.0375(8) Uani 1 1 d . . . . .
O9 O 0.2955(5) 0.5677(4) 0.8642(2) 0.0522(11) Uani 1 1 d . . . . .
O10 O 0.2584(3) 0.5866(3) 0.7556(2) 0.0385(8) Uani 1 1 d . . . . .
N1 N 0.3626(4) 0.8943(3) 0.5449(2) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.2045(4) 0.6799(3) 0.4983(2) 0.0307(8) Uani 1 1 d . . . . .
N3 N 0.5732(6) 0.6670(5) 0.9489(3) 0.0583(15) Uani 1 1 d . . . . .
N4 N 0.4688(6) 0.8012(5) 0.9855(3) 0.0550(14) Uani 1 1 d . . . . .
C1 C 0.5271(4) 0.9450(4) 0.6798(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.6130(4) 0.9859(4) 0.7425(2) 0.0313(9) Uani 1 1 d . . . . .
C3 C 0.6823(5) 1.0985(4) 0.7737(3) 0.0359(10) Uani 1 1 d . . . . .
H3 H 0.740448 1.123058 0.815607 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6667(5) 1.1766(4) 0.7434(3) 0.0396(11) Uani 1 1 d . . . . .
C5 C 0.5794(5) 1.1381(4) 0.6834(3) 0.0351(10) Uani 1 1 d . . . . .
H5 H 0.566458 1.191102 0.664108 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5094(4) 1.0243(4) 0.6500(2) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.7088(6) 0.9348(5) 0.8288(4) 0.0547(16) Uani 1 1 d . . . . .
H7A H 0.698469 0.987842 0.867570 0.082 Uiso 1 1 calc R U . . .
H7B H 0.786936 0.970855 0.816754 0.082 Uiso 1 1 calc R U . . .
H7C H 0.702518 0.869413 0.844161 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7443(6) 1.3007(5) 0.7764(4) 0.0543(16) Uani 1 1 d . . . . .
H8A H 0.727017 1.324621 0.823630 0.081 Uiso 1 1 calc R U . . .
H8B H 0.728258 1.342440 0.745541 0.081 Uiso 1 1 calc R U . . .
H8C H 0.827804 1.315134 0.781319 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4211(4) 0.9936(4) 0.5865(3) 0.0307(9) Uani 1 1 d . . . . .
H9 H 0.406066 1.051445 0.575107 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2796(5) 0.8648(4) 0.4783(3) 0.0358(10) Uani 1 1 d . . . . .
H10 H 0.317471 0.842910 0.438217 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2484(5) 0.9554(4) 0.4637(3) 0.0362(10) Uani 1 1 d . . . . .
H11A H 0.321456 1.020777 0.463208 0.043 Uiso 1 1 calc R U . . .
H11B H 0.210378 0.979924 0.502152 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1639(6) 0.9110(5) 0.3915(3) 0.0465(13) Uani 1 1 d . . . . .
H12A H 0.139076 0.968833 0.384739 0.056 Uiso 1 1 calc R U . . .
H12B H 0.206525 0.896879 0.352812 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0567(6) 0.8062(6) 0.3857(4) 0.0522(15) Uani 1 1 d . . . . .
H13A H 0.010294 0.777554 0.336451 0.063 Uiso 1 1 calc R U . . .
H13B H 0.006860 0.823708 0.418578 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0841(5) 0.7138(5) 0.4033(3) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.009591 0.650535 0.404576 0.044 Uiso 1 1 calc R U . . .
H14B H 0.121391 0.685797 0.365724 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1675(5) 0.7596(5) 0.4757(3) 0.0377(10) Uani 1 1 d . . . . .
H15 H 0.124771 0.782645 0.512435 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1420(4) 0.5746(4) 0.4778(2) 0.0308(9) Uani 1 1 d . . . . .
H16 H 0.071278 0.544989 0.443240 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1744(4) 0.4963(4) 0.5051(2) 0.0281(8) Uani 1 1 d . . . . .
C18 C 0.2569(4) 0.5306(4) 0.5690(2) 0.0268(8) Uani 1 1 d . . . . .
C19 C 0.2773(4) 0.4476(4) 0.5921(2) 0.0281(8) Uani 1 1 d . . . . .
C20 C 0.2236(4) 0.3372(4) 0.5522(3) 0.0329(9) Uani 1 1 d . . . . .
H20 H 0.239929 0.283459 0.568676 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1453(5) 0.3035(4) 0.4878(3) 0.0351(10) Uani 1 1 d . . . . .
C22 C 0.1189(4) 0.3817(4) 0.4657(3) 0.0339(10) Uani 1 1 d . . . . .
H22 H 0.062372 0.358129 0.423198 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3614(5) 0.4122(4) 0.6919(3) 0.0389(11) Uani 1 1 d . . . . .
H23A H 0.412944 0.452301 0.739007 0.058 Uiso 1 1 calc R U . . .
H23B H 0.392332 0.364149 0.663888 0.058 Uiso 1 1 calc R U . . .
H23C H 0.281238 0.366093 0.697694 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0917(6) 0.1822(5) 0.4435(4) 0.0491(14) Uani 1 1 d . . . . .
H24A H 0.154268 0.157249 0.438879 0.074 Uiso 1 1 calc R U . . .
H24B H 0.053124 0.174912 0.395910 0.074 Uiso 1 1 calc R U . . .
H24C H 0.033017 0.135996 0.467031 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6229(5) 0.6511(4) 0.7999(3) 0.0389(11) Uani 1 1 d . . . . .
C26 C 0.6619(4) 0.6470(4) 0.7350(3) 0.0372(10) Uani 1 1 d . . . . .
C27 C 0.7596(5) 0.6278(5) 0.7235(4) 0.0487(14) Uani 1 1 d . . . . .
H27 H 0.782934 0.624163 0.678328 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8239(6) 0.6137(6) 0.7795(5) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.7885(6) 0.6201(6) 0.8448(4) 0.0569(17) Uani 1 1 d . . . . .
H29 H 0.833290 0.612108 0.882744 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6875(6) 0.6384(5) 0.8571(3) 0.0494(14) Uani 1 1 d . . . . .
C31 C 0.6107(7) 0.6429(8) 0.6125(4) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.548527 0.647024 0.581506 0.103 Uiso 1 1 calc R U . . .
H31B H 0.607064 0.567981 0.597102 0.103 Uiso 1 1 calc R U . . .
H31C H 0.688313 0.698477 0.609502 0.103 Uiso 1 1 calc R U . . .
C32 C 0.9305(7) 0.5913(8) 0.7663(6) 0.085(3) Uani 1 1 d . . . . .
H32A H 0.903338 0.512978 0.739044 0.127 Uiso 1 1 calc R U . . .
H32B H 0.979764 0.606279 0.812234 0.127 Uiso 1 1 calc R U . . .
H32C H 0.976991 0.640166 0.739183 0.127 Uiso 1 1 calc R U . . .
C33 C 0.6596(8) 0.6498(6) 0.9300(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.710779 0.643760 0.965482 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5454(7) 0.6794(7) 1.0229(3) 0.0589(17) Uani 1 1 d . U . B 1
H34 H 0.463789 0.620855 1.020008 0.071 Uiso 1 1 calc R U . B 1
C35 C 0.6278(7) 0.6728(8) 1.0778(4) 0.0642(19) Uani 1 1 d . U . B 1
H35A H 0.709036 0.731261 1.082283 0.077 Uiso 1 1 calc R U . B 1
H35B H 0.628912 0.598890 1.063880 0.077 Uiso 1 1 calc R U . B 1
C36 C 0.5864(9) 0.6898(8) 1.1487(4) 0.074(2) Uani 1 1 d . U . B 1
H36A H 0.639281 0.683122 1.185745 0.089 Uiso 1 1 calc R U . B 1
H36B H 0.505318 0.630803 1.143818 0.089 Uiso 1 1 calc R U . B 1
C37 C 0.5867(9) 0.8054(10) 1.1724(5) 0.084(3) Uani 1 1 d . U . B 1
H37A H 0.561153 0.815512 1.219035 0.100 Uiso 1 1 calc R U . B 1
H37B H 0.667799 0.864772 1.178084 0.100 Uiso 1 1 calc R U . B 1
C38 C 0.5053(9) 0.8144(10) 1.1182(4) 0.081(3) Uani 1 1 d . U . B 1
H38A H 0.504995 0.888569 1.133556 0.098 Uiso 1 1 calc R U . B 1
H38B H 0.423854 0.756436 1.113655 0.098 Uiso 1 1 calc R U . B 1
C39 C 0.5444(8) 0.7993(7) 1.0443(4) 0.0652(19) Uani 1 1 d . U . B 1
H39 H 0.626585 0.858436 1.049428 0.078 Uiso 1 1 calc R U . B 1
C40 C 0.4102(8) 0.8585(6) 0.9938(3) 0.063(2) Uani 1 1 d . . . . .
H40 H 0.414521 0.899475 1.040973 0.075 Uiso 1 1 calc R U . . .
C41 C 0.3371(7) 0.8653(6) 0.9356(3) 0.0536(16) Uani 1 1 d . . . . .
C42 C 0.3477(5) 0.8368(4) 0.8647(3) 0.0387(11) Uani 1 1 d . . . . .
C43 C 0.2691(5) 0.8439(5) 0.8123(3) 0.0399(11) Uani 1 1 d . . . . .
C44 C 0.1868(7) 0.8823(6) 0.8311(4) 0.0545(16) Uani 1 1 d . . . . .
H44 H 0.137010 0.889061 0.795189 0.065 Uiso 1 1 calc R U . . .
C45 C 0.1760(9) 0.9117(7) 0.9028(4) 0.069(2) Uani 1 1 d . . . . .
C46 C 0.2500(9) 0.9024(7) 0.9528(4) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.242834 0.921547 1.001472 0.082 Uiso 1 1 calc R U . . .
C47 C 0.2069(6) 0.8116(7) 0.6881(3) 0.0544(17) Uani 1 1 d . . . . .
H47A H 0.225423 0.785652 0.641656 0.082 Uiso 1 1 calc R U . . .
H47B H 0.215810 0.888124 0.695136 0.082 Uiso 1 1 calc R U . . .
H47C H 0.125190 0.762369 0.689483 0.082 Uiso 1 1 calc R U . . .
C48 C 0.0832(12) 0.9524(11) 0.9219(5) 0.103(4) Uani 1 1 d . . . . .
H48A H 0.115037 1.032664 0.926490 0.154 Uiso 1 1 calc R U . . .
H48B H 0.062555 0.939089 0.967290 0.154 Uiso 1 1 calc R U . . .
H48C H 0.012232 0.911798 0.884104 0.154 Uiso 1 1 calc R U . . .
C49 C 0.2292(5) 0.5402(5) 0.8044(3) 0.0412(12) Uani 1 1 d . . . . .
C50 C 0.1075(6) 0.4450(6) 0.7912(5) 0.0614(18) Uani 1 1 d . . . . .
H50A H 0.112760 0.373739 0.777203 0.092 Uiso 1 1 calc R U . . .
H50B H 0.055711 0.448835 0.752809 0.092 Uiso 1 1 calc R U . . .
H50C H 0.074738 0.450484 0.834988 0.092 Uiso 1 1 calc R U . . .
I2 I 0.00169(8) -0.21105(9) 0.08293(4) 0.04358(16) Uani 0.8 1 d . . P . .
I3 I -0.07767(6) -0.13837(4) 0.21447(4) 0.03711(11) Uani 0.8 1 d . . P C .
I4 I -0.17471(6) -0.08481(5) 0.34075(3) 0.04261(13) Uani 0.8 1 d . . P . .
I2A I 0.0059(7) -0.2290(7) 0.0871(4) 0.107(2) Uani 0.2 1 d . U P C 2
I3A I -0.0657(8) -0.1213(8) 0.2100(4) 0.155(3) Uani 0.2 1 d . U P C 2
I4A I -0.2156(4) -0.0967(4) 0.3202(2) 0.0799(12) Uani 0.2 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Zn1 3.5516(11) . ?
Dy1 Zn2 3.302(4) . ?
Dy1 O1 2.314(3) . ?
Dy1 O2 2.645(4) . ?
Dy1 O3 2.291(3) . ?
Dy1 O4 2.723(4) . ?
Dy1 O5 2.289(4) . ?
Dy1 O6 2.572(4) . ?
Dy1 O7 2.347(4) . ?
Dy1 O8 2.600(4) . ?
Dy1 O10 2.327(4) . ?
Dy1A Zn1 3.567(3) . ?
Dy1A Zn2A 3.410(9) . ?
Dy1A O1 2.334(5) . ?
Dy1A O2 2.658(5) . ?
Dy1A O3 2.296(5) . ?
Dy1A O4 2.713(5) . ?
Dy1A O5 2.278(5) . ?
Dy1A O6 2.577(5) . ?
Dy1A O7 2.341(5) . ?
Dy1A O8 2.602(5) . ?
Dy1A O10 2.309(5) . ?
Zn1 I1 2.5806(19) . ?
Zn1 I1A 2.555(3) . ?
Zn1 O1 2.013(3) . ?
Zn1 O3 2.069(3) . ?
Zn1 N1 2.044(4) . ?
Zn1 N2 2.078(4) . ?
Zn2 O5 2.031(6) . ?
Zn2 O7 2.004(6) . ?
Zn2 O9 1.903(6) . ?
Zn2 N3 2.091(6) . ?
Zn2 N4 2.045(7) . ?
Zn2A O5 1.928(10) . ?
Zn2A O7 2.185(9) . ?
Zn2A O9 2.172(9) . ?
Zn2A N3 1.786(8) . ?
Zn2A N4 2.051(11) . ?
O1 C1 1.329(5) . ?
O2 C2 1.394(6) . ?
O2 C7 1.423(7) . ?
O3 C18 1.326(5) . ?
O4 C19 1.373(6) . ?
O4 C23 1.441(5) . ?
O5 C25 1.330(7) . ?
O6 C26 1.386(6) . ?
O6 C31 1.438(7) . ?
O7 C42 1.349(7) . ?
O8 C43 1.385(6) . ?
O8 C47 1.420(7) . ?
O9 C49 1.264(8) . ?
O10 C49 1.258(6) . ?
N1 C9 1.280(6) . ?
N1 C10 1.470(6) . ?
N2 C15 1.481(6) . ?
N2 C16 1.271(6) . ?
N3 C33 1.267(11) . ?
N3 C34 1.504(9) . ?
N4 C39 1.446(9) . ?
N4 C40 1.270(9) . ?
C1 C2 1.406(7) . ?
C1 C6 1.421(6) . ?
C2 C3 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C4 C5 1.383(8) . ?
C4 C8 1.516(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(7) . ?
C6 C9 1.459(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.517(7) . ?
C10 C15 1.537(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.488(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.536(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(7) . ?
C15 H15 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.474(6) . ?
C17 C18 1.412(6) . ?
C17 C22 1.418(7) . ?
C18 C19 1.417(6) . ?
C19 C20 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(7) . ?
C21 C22 1.382(7) . ?
C21 C24 1.516(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.394(8) . ?
C25 C30 1.415(7) . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(10) . ?
C28 C29 1.381(12) . ?
C28 C32 1.521(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(10) . ?
C30 C33 1.484(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.479(10) . ?
C34 C39 1.600(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.539(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.477(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.559(11) . ?
C39 H39 1.0000 . ?
C40 H40 0.9500 . ?
C40 C41 1.451(10) . ?
C41 C42 1.385(7) . ?
C41 C46 1.416(10) . ?
C42 C43 1.416(8) . ?
C43 C44 1.378(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(9) . ?
C45 C46 1.360(12) . ?
C45 C48 1.522(11) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.507(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
I2 I3 2.9419(11) . ?
I2 I3A 2.863(9) . ?
I3 I4 2.9172(10) . ?
I3 I2A 2.987(9) . ?
I3 I4A 2.907(5) . ?
I4 I3A 3.033(8) . ?
I4 I4A 0.568(3) . ?
I2A I3A 2.928(12) . ?
I3A I4A 3.025(10) . ?

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
Zn2 Dy1 Zn1 172.15(8) . . ?
O1 Dy1 Zn1 32.16(8) . . ?
O1 Dy1 Zn2 143.91(12) . . ?
O1 Dy1 O2 61.09(11) . . ?
O1 Dy1 O4 117.60(11) . . ?
O1 Dy1 O6 88.63(12) . . ?
O1 Dy1 O7 110.38(12) . . ?
O1 Dy1 O8 73.01(12) . . ?
O1 Dy1 O10 138.76(14) . . ?
O2 Dy1 Zn1 91.48(8) . . ?
O2 Dy1 Zn2 87.63(11) . . ?
O2 Dy1 O4 138.38(12) . . ?
O3 Dy1 Zn1 33.43(8) . . ?
O3 Dy1 Zn2 147.93(11) . . ?
O3 Dy1 O1 65.37(11) . . ?
O3 Dy1 O2 124.40(11) . . ?
O3 Dy1 O4 60.64(11) . . ?
O3 Dy1 O6 91.96(12) . . ?
O3 Dy1 O7 145.01(14) . . ?
O3 Dy1 O8 84.30(12) . . ?
O3 Dy1 O10 86.90(13) . . ?
O4 Dy1 Zn1 88.30(7) . . ?
O4 Dy1 Zn2 97.54(11) . . ?
O5 Dy1 Zn1 149.89(10) . . ?
O5 Dy1 Zn2 37.34(11) . . ?
O5 Dy1 O1 136.97(13) . . ?
O5 Dy1 O2 79.51(13) . . ?
O5 Dy1 O3 140.02(13) . . ?
O5 Dy1 O4 80.17(12) . . ?
O5 Dy1 O6 62.46(12) . . ?
O5 Dy1 O7 68.31(13) . . ?
O5 Dy1 O8 129.56(13) . . ?
O5 Dy1 O10 83.86(14) . . ?
O6 Dy1 Zn1 87.45(8) . . ?
O6 Dy1 Zn2 99.74(10) . . ?
O6 Dy1 O2 73.31(13) . . ?
O6 Dy1 O4 65.10(12) . . ?
O6 Dy1 O8 161.16(13) . . ?
O7 Dy1 Zn1 135.76(9) . . ?
O7 Dy1 Zn2 36.90(12) . . ?
O7 Dy1 O2 71.20(12) . . ?
O7 Dy1 O4 131.70(12) . . ?
O7 Dy1 O6 123.02(13) . . ?
O7 Dy1 O8 62.30(12) . . ?
O8 Dy1 Zn1 79.26(8) . . ?
O8 Dy1 Zn2 93.01(10) . . ?
O8 Dy1 O2 93.58(13) . . ?
O8 Dy1 O4 127.06(12) . . ?
O10 Dy1 Zn1 116.64(10) . . ?
O10 Dy1 Zn2 61.78(12) . . ?
O10 Dy1 O2 145.78(13) . . ?
O10 Dy1 O4 65.92(12) . . ?
O10 Dy1 O6 123.88(13) . . ?
O10 Dy1 O7 74.90(13) . . ?
O10 Dy1 O8 74.45(13) . . ?
Zn2A Dy1A Zn1 173.8(2) . . ?
O1 Dy1A Zn1 32.03(9) . . ?
O1 Dy1A Zn2A 142.0(2) . . ?
O1 Dy1A O2 60.65(14) . . ?
O1 Dy1A O4 117.26(17) . . ?
O1 Dy1A O6 88.09(17) . . ?
O1 Dy1A O7 109.90(18) . . ?
O1 Dy1A O8 72.66(15) . . ?
O2 Dy1A Zn1 90.93(12) . . ?
O2 Dy1A Zn2A 84.00(19) . . ?
O2 Dy1A O4 138.18(19) . . ?
O3 Dy1A Zn1 33.16(9) . . ?
O3 Dy1A Zn2A 152.3(2) . . ?
O3 Dy1A O1 64.97(14) . . ?
O3 Dy1A O2 123.58(18) . . ?
O3 Dy1A O4 60.76(13) . . ?
O3 Dy1A O6 91.73(17) . . ?
O3 Dy1A O7 145.1(2) . . ?
O3 Dy1A O8 84.16(16) . . ?
O3 Dy1A O10 87.22(17) . . ?
O4 Dy1A Zn1 88.15(11) . . ?
O4 Dy1A Zn2A 98.0(2) . . ?
O5 Dy1A Zn1 149.54(18) . . ?
O5 Dy1A Zn2A 32.53(16) . . ?
O5 Dy1A O1 136.4(2) . . ?
O5 Dy1A O2 79.40(16) . . ?
O5 Dy1A O3 140.4(2) . . ?
O5 Dy1A O4 80.57(16) . . ?
O5 Dy1A O6 62.51(15) . . ?
O5 Dy1A O7 68.59(16) . . ?
O5 Dy1A O8 129.97(19) . . ?
O5 Dy1A O10 84.52(18) . . ?
O6 Dy1A Zn1 87.06(13) . . ?
O6 Dy1A Zn2A 94.75(17) . . ?
O6 Dy1A O2 73.01(16) . . ?
O6 Dy1A O4 65.19(15) . . ?
O6 Dy1A O8 160.27(19) . . ?
O7 Dy1A Zn1 135.29(16) . . ?
O7 Dy1A Zn2A 39.43(18) . . ?
O7 Dy1A O2 71.04(15) . . ?
O7 Dy1A O4 132.55(18) . . ?
O7 Dy1A O6 123.08(19) . . ?
O7 Dy1A O8 62.34(15) . . ?
O8 Dy1A Zn1 78.94(11) . . ?
O8 Dy1A Zn2A 97.82(18) . . ?
O8 Dy1A O2 93.21(17) . . ?
O8 Dy1A O4 127.41(18) . . ?
O10 Dy1A Zn1 116.66(15) . . ?
O10 Dy1A Zn2A 66.99(18) . . ?
O10 Dy1A O1 138.7(2) . . ?
O10 Dy1A O2 146.1(2) . . ?
O10 Dy1A O4 66.32(15) . . ?
O10 Dy1A O6 124.48(19) . . ?
O10 Dy1A O7 75.37(17) . . ?
O10 Dy1A O8 74.71(17) . . ?
I1 Zn1 Dy1 121.07(5) . . ?
I1 Zn1 Dy1A 121.11(8) . . ?
I1A Zn1 Dy1A 120.12(10) . . ?
I1A Zn1 I1 1.28(11) . . ?
O1 Zn1 Dy1 37.71(9) . . ?
O1 Zn1 Dy1A 37.93(10) . . ?
O1 Zn1 I1 119.83(11) . . ?
O1 Zn1 I1A 119.69(13) . . ?
O1 Zn1 O3 75.04(13) . . ?
O1 Zn1 N1 89.79(15) . . ?
O1 Zn1 N2 137.41(15) . . ?
O3 Zn1 Dy1 37.59(9) . . ?
O3 Zn1 Dy1A 37.37(10) . . ?
O3 Zn1 I1 113.64(10) . . ?
O3 Zn1 I1A 112.36(12) . . ?
O3 Zn1 N2 84.76(14) . . ?
N1 Zn1 Dy1 120.32(11) . . ?
N1 Zn1 Dy1A 120.44(13) . . ?
N1 Zn1 I1 107.84(12) . . ?
N1 Zn1 I1A 109.11(13) . . ?
N1 Zn1 O3 138.09(15) . . ?
N1 Zn1 N2 80.72(16) . . ?
N2 Zn1 Dy1 116.21(11) . . ?
N2 Zn1 Dy1A 116.01(13) . . ?
N2 Zn1 I1 102.53(13) . . ?
N2 Zn1 I1A 102.56(14) . . ?
O5 Zn2 Dy1 43.12(13) . . ?
O5 Zn2 N3 87.5(2) . . ?
O5 Zn2 N4 143.3(3) . . ?
O7 Zn2 Dy1 44.68(13) . . ?
O7 Zn2 O5 80.3(2) . . ?
O7 Zn2 N3 142.7(3) . . ?
O7 Zn2 N4 88.7(3) . . ?
O9 Zn2 Dy1 90.23(18) . . ?
O9 Zn2 O5 105.0(3) . . ?
O9 Zn2 O7 104.8(2) . . ?
O9 Zn2 N3 112.5(3) . . ?
O9 Zn2 N4 111.6(3) . . ?
N3 Zn2 Dy1 130.3(2) . . ?
N4 Zn2 Dy1 133.0(2) . . ?
N4 Zn2 N3 80.3(3) . . ?
O5 Zn2A Dy1A 39.45(19) . . ?
O5 Zn2A O7 78.3(3) . . ?
O5 Zn2A O9 99.1(4) . . ?
O5 Zn2A N4 152.9(6) . . ?
O7 Zn2A Dy1A 42.87(19) . . ?
O9 Zn2A Dy1A 82.6(2) . . ?
O9 Zn2A O7 90.6(2) . . ?
N3 Zn2A Dy1A 139.6(4) . . ?
N3 Zn2A O5 100.2(4) . . ?
N3 Zn2A O7 155.3(5) . . ?
N3 Zn2A O9 113.8(5) . . ?
N3 Zn2A N4 87.7(4) . . ?
N4 Zn2A Dy1A 126.7(4) . . ?
N4 Zn2A O7 83.8(4) . . ?
N4 Zn2A O9 101.3(4) . . ?
Zn1 O1 Dy1 110.13(14) . . ?
Zn1 O1 Dy1A 110.05(16) . . ?
C1 O1 Dy1 125.1(3) . . ?
C1 O1 Dy1A 125.2(3) . . ?
C1 O1 Zn1 124.1(3) . . ?
C2 O2 Dy1 113.5(3) . . ?
C2 O2 Dy1A 113.7(3) . . ?
C2 O2 C7 115.7(4) . . ?
C7 O2 Dy1 127.3(3) . . ?
C7 O2 Dy1A 127.0(3) . . ?
Zn1 O3 Dy1 108.98(13) . . ?
Zn1 O3 Dy1A 109.47(16) . . ?
C18 O3 Dy1 131.1(3) . . ?
C18 O3 Dy1A 130.6(3) . . ?
C18 O3 Zn1 116.1(3) . . ?
C19 O4 Dy1 116.0(3) . . ?
C19 O4 Dy1A 116.2(3) . . ?
C19 O4 C23 115.8(4) . . ?
C23 O4 Dy1 123.2(3) . . ?
C23 O4 Dy1A 122.9(3) . . ?
Zn2 O5 Dy1 99.53(18) . . ?
Zn2A O5 Dy1A 108.0(3) . . ?
C25 O5 Dy1 129.2(3) . . ?
C25 O5 Dy1A 129.5(3) . . ?
C25 O5 Zn2 130.5(3) . . ?
C25 O5 Zn2A 121.1(4) . . ?
C26 O6 Dy1 118.5(3) . . ?
C26 O6 Dy1A 118.2(3) . . ?
C26 O6 C31 117.5(5) . . ?
C31 O6 Dy1 123.4(3) . . ?
C31 O6 Dy1A 123.7(4) . . ?
Zn2 O7 Dy1 98.42(19) . . ?
Zn2A O7 Dy1A 97.7(3) . . ?
C42 O7 Dy1 126.9(3) . . ?
C42 O7 Dy1A 126.9(3) . . ?
C42 O7 Zn2 113.6(3) . . ?
C42 O7 Zn2A 119.4(4) . . ?
C43 O8 Dy1 118.3(3) . . ?
C43 O8 Dy1A 118.0(3) . . ?
C43 O8 C47 115.7(4) . . ?
C47 O8 Dy1 124.8(3) . . ?
C47 O8 Dy1A 125.0(3) . . ?
C49 O9 Zn2 120.7(4) . . ?
C49 O9 Zn2A 124.2(4) . . ?
C49 O10 Dy1 141.2(4) . . ?
C49 O10 Dy1A 141.0(4) . . ?
C9 N1 Zn1 127.0(3) . . ?
C9 N1 C10 124.4(4) . . ?
C10 N1 Zn1 108.3(3) . . ?
C15 N2 Zn1 113.3(3) . . ?
C16 N2 Zn1 122.8(3) . . ?
C16 N2 C15 123.2(4) . . ?
C33 N3 Zn2 128.8(5) . . ?
C33 N3 Zn2A 124.7(5) . . ?
C33 N3 C34 125.5(6) . . ?
C34 N3 Zn2 105.7(5) . . ?
C39 N4 Zn2 115.9(5) . . ?
C40 N4 Zn2 121.0(5) . . ?
C40 N4 Zn2A 129.8(5) . . ?
C40 N4 C39 122.8(6) . . ?
O1 C1 C2 116.7(4) . . ?
O1 C1 C6 125.5(4) . . ?
C2 C1 C6 117.8(4) . . ?
O2 C2 C1 112.4(4) . . ?
C3 C2 O2 125.2(5) . . ?
C3 C2 C1 122.4(5) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C8 120.2(5) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C8 121.1(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C9 123.6(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C9 117.7(4) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 124.6(4) . . ?
N1 C9 H9 117.7 . . ?
C6 C9 H9 117.7 . . ?
N1 C10 H10 106.6 . . ?
N1 C10 C11 117.3(4) . . ?
N1 C10 C15 108.1(4) . . ?
C11 C10 H10 106.6 . . ?
C11 C10 C15 111.0(4) . . ?
C15 C10 H10 106.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.1(4) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.7(5) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.9(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.9(5) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
N2 C15 C10 108.2(4) . . ?
N2 C15 C14 115.6(4) . . ?
N2 C15 H15 107.1 . . ?
C10 C15 H15 107.1 . . ?
C14 C15 C10 111.3(4) . . ?
C14 C15 H15 107.1 . . ?
N2 C16 H16 118.5 . . ?
N2 C16 C17 122.9(4) . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 C22 119.1(4) . . ?
C22 C17 C16 118.1(4) . . ?
O3 C18 C17 124.1(4) . . ?
O3 C18 C19 117.8(4) . . ?
C17 C18 C19 118.1(4) . . ?
O4 C19 C18 112.3(4) . . ?
O4 C19 C20 126.1(4) . . ?
C20 C19 C18 121.6(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C24 119.3(5) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 C24 121.5(5) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C26 117.0(4) . . ?
O5 C25 C30 124.0(6) . . ?
C26 C25 C30 119.0(5) . . ?
O6 C26 C25 112.5(4) . . ?
C27 C26 O6 124.9(5) . . ?
C27 C26 C25 122.6(5) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C32 119.0(8) . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 C32 121.8(7) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(6) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 117.8(6) . . ?
C25 C30 C33 123.6(6) . . ?
C29 C30 C33 118.5(6) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C30 125.4(6) . . ?
N3 C33 H33 117.3 . . ?
C30 C33 H33 117.3 . . ?
N3 C34 H34 108.6 . . ?
N3 C34 C39 104.1(5) . . ?
C35 C34 N3 116.5(7) . . ?
C35 C34 H34 108.6 . . ?
C35 C34 C39 110.4(6) . . ?
C39 C34 H34 108.6 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C34 C35 C36 108.5(7) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(7) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C36 109.5(8) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 C39 110.5(8) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N4 C39 C34 106.5(6) . . ?
N4 C39 C38 116.2(7) . . ?
N4 C39 H39 108.9 . . ?
C34 C39 H39 108.9 . . ?
C38 C39 C34 107.3(7) . . ?
C38 C39 H39 108.9 . . ?
N4 C40 H40 118.0 . . ?
N4 C40 C41 124.1(6) . . ?
C41 C40 H40 118.0 . . ?
C42 C41 C40 123.6(6) . . ?
C42 C41 C46 118.8(6) . . ?
C46 C41 C40 117.6(6) . . ?
O7 C42 C41 124.7(6) . . ?
O7 C42 C43 116.8(4) . . ?
C41 C42 C43 118.5(5) . . ?
O8 C43 C42 113.1(5) . . ?
C44 C43 O8 125.8(5) . . ?
C44 C43 C42 121.1(5) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C48 119.4(8) . . ?
C46 C45 C44 118.0(7) . . ?
C46 C45 C48 122.6(7) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 123.0(6) . . ?
C45 C46 H46 118.5 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C49 C50 117.2(5) . . ?
O10 C49 O9 124.4(5) . . ?
O10 C49 C50 118.4(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
I3A I2 I3 4.87(18) . . ?
I2 I3 I2A 5.68(15) . . ?
I4 I3 I2 175.03(3) . . ?
I4 I3 I2A 171.20(15) . . ?
I4A I3 I2 165.20(8) . . ?
I4A I3 I4 11.20(7) . . ?
I4A I3 I2A 165.63(18) . . ?
I3 I4 I3A 4.46(18) . . ?
I4A I4 I3 83.4(5) . . ?
I4A I4 I3A 83.7(6) . . ?
I3A I2A I3 4.89(17) . . ?
I2 I3A I4 166.2(4) . . ?
I2 I3A I2A 5.74(16) . . ?
I2 I3A I4A 160.3(4) . . ?
I2A I3A I4 161.8(4) . . ?
I2A I3A I4A 158.5(4) . . ?
I4A I3A I4 10.77(7) . . ?
I3 I4A I3A 4.47(17) . . ?
I4 I4A I3 85.4(6) . . ?
I4 I4A I3A 85.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 30.1(6) . . . . ?
Dy1 O1 C1 C6 -148.0(4) . . . . ?
Dy1 O2 C2 C1 -22.8(5) . . . . ?
Dy1 O2 C2 C3 157.8(4) . . . . ?
Dy1 O3 C18 C17 165.2(3) . . . . ?
Dy1 O3 C18 C19 -15.2(6) . . . . ?
Dy1 O4 C19 C18 8.9(4) . . . . ?
Dy1 O4 C19 C20 -173.6(4) . . . . ?
Dy1 O5 C25 C26 -6.8(7) . . . . ?
Dy1 O5 C25 C30 172.3(4) . . . . ?
Dy1 O6 C26 C25 2.8(6) . . . . ?
Dy1 O6 C26 C27 -176.4(4) . . . . ?
Dy1 O7 C42 C41 163.8(5) . . . . ?
Dy1 O7 C42 C43 -15.6(6) . . . . ?
Dy1 O8 C43 C42 10.4(6) . . . . ?
Dy1 O8 C43 C44 -170.0(5) . . . . ?
Dy1 O10 C49 O9 11.9(9) . . . . ?
Dy1 O10 C49 C50 -167.8(4) . . . . ?
Dy1A Zn2A N3 C33 6.7(12) . . . . ?
Dy1A O1 C1 C2 30.2(6) . . . . ?
Dy1A O1 C1 C6 -147.9(4) . . . . ?
Dy1A O2 C2 C1 -23.0(5) . . . . ?
Dy1A O2 C2 C3 157.6(4) . . . . ?
Dy1A O3 C18 C17 164.9(3) . . . . ?
Dy1A O3 C18 C19 -15.6(6) . . . . ?
Dy1A O4 C19 C18 9.2(5) . . . . ?
Dy1A O4 C19 C20 -173.3(4) . . . . ?
Dy1A O5 C25 C26 -6.4(7) . . . . ?
Dy1A O5 C25 C30 172.7(4) . . . . ?
Dy1A O6 C26 C25 2.5(6) . . . . ?
Dy1A O6 C26 C27 -176.8(5) . . . . ?
Dy1A O7 C42 C41 163.2(5) . . . . ?
Dy1A O7 C42 C43 -16.2(6) . . . . ?
Dy1A O8 C43 C42 10.8(6) . . . . ?
Dy1A O8 C43 C44 -169.6(5) . . . . ?
Dy1A O10 C49 O9 12.1(10) . . . . ?
Dy1A O10 C49 C50 -167.6(5) . . . . ?
Zn1 O1 C1 C2 -160.1(3) . . . . ?
Zn1 O1 C1 C6 21.8(6) . . . . ?
Zn1 O3 C18 C17 -39.8(5) . . . . ?
Zn1 O3 C18 C19 139.7(3) . . . . ?
Zn1 N1 C9 C6 -2.2(7) . . . . ?
Zn1 N1 C10 C11 176.3(4) . . . . ?
Zn1 N1 C10 C15 49.9(5) . . . . ?
Zn1 N2 C15 C10 18.0(5) . . . . ?
Zn1 N2 C15 C14 143.5(4) . . . . ?
Zn1 N2 C16 C17 15.5(7) . . . . ?
Zn2 O5 C25 C26 -174.6(4) . . . . ?
Zn2 O5 C25 C30 4.4(8) . . . . ?
Zn2 O7 C42 C41 42.0(7) . . . . ?
Zn2 O7 C42 C43 -137.5(4) . . . . ?
Zn2 O9 C49 O10 4.2(8) . . . . ?
Zn2 O9 C49 C50 -176.1(5) . . . . ?
Zn2 N3 C33 C30 -3.2(12) . . . . ?
Zn2 N3 C34 C35 -175.9(6) . . . . ?
Zn2 N3 C34 C39 -54.2(7) . . . . ?
Zn2 N4 C39 C34 -22.9(8) . . . . ?
Zn2 N4 C39 C38 -142.3(7) . . . . ?
Zn2 N4 C40 C41 -9.0(12) . . . . ?
Zn2A O5 C25 C26 -171.1(5) . . . . ?
Zn2A O5 C25 C30 7.9(8) . . . . ?
Zn2A O7 C42 C41 35.2(8) . . . . ?
Zn2A O7 C42 C43 -144.2(5) . . . . ?
Zn2A O9 C49 O10 -2.4(9) . . . . ?
Zn2A O9 C49 C50 177.3(5) . . . . ?
Zn2A N3 C33 C30 -7.7(12) . . . . ?
Zn2A N4 C40 C41 -3.2(13) . . . . ?
O1 C1 C2 O2 -0.2(6) . . . . ?
O1 C1 C2 C3 179.3(4) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
O1 C1 C6 C9 -0.1(7) . . . . ?
O2 C2 C3 C4 -179.5(5) . . . . ?
O3 C18 C19 O4 1.3(6) . . . . ?
O3 C18 C19 C20 -176.3(4) . . . . ?
O4 C19 C20 C21 -178.3(4) . . . . ?
O5 Zn2A N3 C33 9.5(9) . . . . ?
O5 C25 C26 O6 1.7(7) . . . . ?
O5 C25 C26 C27 -179.0(5) . . . . ?
O5 C25 C30 C29 180.0(6) . . . . ?
O5 C25 C30 C33 -3.8(10) . . . . ?
O6 C26 C27 C28 178.0(5) . . . . ?
O7 Zn2A N3 C33 -74.7(15) . . . . ?
O7 C42 C43 O8 1.6(7) . . . . ?
O7 C42 C43 C44 -178.0(6) . . . . ?
O8 C43 C44 C45 178.0(7) . . . . ?
O9 Zn2A N3 C33 114.2(8) . . . . ?
N1 C10 C11 C12 178.6(5) . . . . ?
N1 C10 C15 N2 -43.8(5) . . . . ?
N1 C10 C15 C14 -171.9(4) . . . . ?
N2 C16 C17 C18 17.9(7) . . . . ?
N2 C16 C17 C22 -162.8(5) . . . . ?
N3 C34 C35 C36 178.8(7) . . . . ?
N3 C34 C39 N4 50.2(8) . . . . ?
N3 C34 C39 C38 175.2(7) . . . . ?
N4 Zn2A N3 C33 -144.4(7) . . . . ?
N4 C40 C41 C42 -18.4(13) . . . . ?
N4 C40 C41 C46 161.0(8) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C1 C6 C9 N1 -10.6(7) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C1 C6 C9 -178.2(4) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C2 C3 C4 C8 -178.6(5) . . . . ?
C3 C4 C5 C6 -2.7(8) . . . . ?
C4 C5 C6 C1 1.3(7) . . . . ?
C4 C5 C6 C9 -179.2(5) . . . . ?
C5 C6 C9 N1 169.9(5) . . . . ?
C6 C1 C2 O2 178.1(4) . . . . ?
C6 C1 C2 C3 -2.5(7) . . . . ?
C7 O2 C2 C1 176.7(5) . . . . ?
C7 O2 C2 C3 -2.7(8) . . . . ?
C8 C4 C5 C6 177.4(5) . . . . ?
C9 N1 C10 C11 -9.2(7) . . . . ?
C9 N1 C10 C15 -135.6(5) . . . . ?
C10 N1 C9 C6 -175.7(4) . . . . ?
C10 C11 C12 C13 53.9(7) . . . . ?
C11 C10 C15 N2 -173.8(4) . . . . ?
C11 C10 C15 C14 58.2(6) . . . . ?
C11 C12 C13 C14 -52.5(7) . . . . ?
C12 C13 C14 C15 52.1(7) . . . . ?
C13 C14 C15 N2 -178.0(5) . . . . ?
C13 C14 C15 C10 -54.1(6) . . . . ?
C15 N2 C16 C17 -174.6(4) . . . . ?
C15 C10 C11 C12 -56.5(6) . . . . ?
C16 N2 C15 C10 -152.8(5) . . . . ?
C16 N2 C15 C14 -27.2(7) . . . . ?
C16 C17 C18 O3 -3.4(7) . . . . ?
C16 C17 C18 C19 177.1(4) . . . . ?
C16 C17 C22 C21 179.6(5) . . . . ?
C17 C18 C19 O4 -179.1(4) . . . . ?
C17 C18 C19 C20 3.3(7) . . . . ?
C18 C17 C22 C21 -1.1(7) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 -2.3(7) . . . . ?
C19 C20 C21 C24 177.3(5) . . . . ?
C20 C21 C22 C17 3.4(7) . . . . ?
C22 C17 C18 O3 177.3(4) . . . . ?
C22 C17 C18 C19 -2.2(6) . . . . ?
C23 O4 C19 C18 164.6(4) . . . . ?
C23 O4 C19 C20 -17.9(7) . . . . ?
C24 C21 C22 C17 -176.3(5) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C25 C30 C33 N3 3.3(12) . . . . ?
C26 C25 C30 C29 -1.0(9) . . . . ?
C26 C25 C30 C33 175.2(6) . . . . ?
C26 C27 C28 C29 -0.5(10) . . . . ?
C26 C27 C28 C32 179.3(6) . . . . ?
C27 C28 C29 C30 1.3(11) . . . . ?
C28 C29 C30 C25 -0.5(10) . . . . ?
C28 C29 C30 C33 -177.0(7) . . . . ?
C29 C30 C33 N3 179.5(7) . . . . ?
C30 C25 C26 O6 -177.4(5) . . . . ?
C30 C25 C26 C27 1.9(8) . . . . ?
C31 O6 C26 C25 -168.7(6) . . . . ?
C31 O6 C26 C27 12.0(9) . . . . ?
C32 C28 C29 C30 -178.5(7) . . . . ?
C33 N3 C34 C35 1.1(12) . . . . ?
C33 N3 C34 C39 122.8(8) . . . . ?
C34 N3 C33 C30 -179.5(7) . . . . ?
C34 C35 C36 C37 -60.9(10) . . . . ?
C35 C34 C39 N4 175.8(7) . . . . ?
C35 C34 C39 C38 -59.1(9) . . . . ?
C35 C36 C37 C38 60.6(11) . . . . ?
C36 C37 C38 C39 -59.7(11) . . . . ?
C37 C38 C39 N4 177.3(8) . . . . ?
C37 C38 C39 C34 58.3(11) . . . . ?
C39 N4 C40 C41 177.7(8) . . . . ?
C39 C34 C35 C36 60.4(9) . . . . ?
C40 N4 C39 C34 150.8(8) . . . . ?
C40 N4 C39 C38 31.3(12) . . . . ?
C40 C41 C42 O7 -1.2(10) . . . . ?
C40 C41 C42 C43 178.2(6) . . . . ?
C40 C41 C46 C45 -179.7(8) . . . . ?
C41 C42 C43 O8 -177.8(5) . . . . ?
C41 C42 C43 C44 2.5(9) . . . . ?
C42 C41 C46 C45 -0.2(13) . . . . ?
C42 C43 C44 C45 -2.4(11) . . . . ?
C43 C44 C45 C46 0.9(13) . . . . ?
C43 C44 C45 C48 -179.2(8) . . . . ?
C44 C45 C46 C41 0.4(14) . . . . ?
C46 C41 C42 O7 179.4(6) . . . . ?
C46 C41 C42 C43 -1.2(10) . . . . ?
C47 O8 C43 C42 178.2(5) . . . . ?
C47 O8 C43 C44 -2.2(9) . . . . ?
C48 C45 C46 C41 -179.5(9) . . . . ?
I3 I4 I4A I3A -4.48(17) . . . . ?
I3A I4 I4A I3 4.48(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.138 0.126 0.288 26.3 0.8 ?
2 0.000 0.500 0.000 165.4 68.5 '8 water'
3 -0.138 0.874 0.712 26.3 0.6 ?
4 0.422 0.598 0.247 9.2 0.0 ?
5 0.578 0.402 0.753 9.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_apjg334_sq
_database_code_depnum_ccdc_archive 'CCDC 2359058'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H58 Br2 Dy N4 O9 Zn2, Cl O4, 2(O1), H2 O, 1[H2O]'
_chemical_formula_sum            'C48 H62 Br2 Cl Dy N4 O17 Zn2'
_chemical_formula_weight         1455.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5327(7)
_cell_length_b                   19.9571(11)
_cell_length_c                   23.5431(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.405(2)
_cell_angle_gamma                90
_cell_volume                     5839.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            295248
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15478
_reflns_number_total             17826
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker Smart APEX-II CCD Diffractometer'
_computing_data_reduction        'Bruker SAINT plus'
_computing_molecular_graphics    
'Olex2 1.5-alpha (Dolomanov et al., 2009 and mercury)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         17826
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+27.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1288
_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, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(O102) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O103)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O104) \\sim Ueq, Uanis(O101) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O27, O103, O18, O104, O17, O102, O101, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Br2(0.8) Br2A(0.2) O102(0.8) O103(0.8) O104(0.8) O10(0.7) O15(0.3)
 O17(0.2) O18(0.2) O27(0.2) O12(0.65) H12C(0.65) O13(0.35) H13C(0.35)
 H13D(0.35) O11(0.5) O14(0.5) H12D(0.65)
 Fixed X: H12D(0.163931)
 Fixed Y: H12D(0.732589)
 Fixed Z: H12D(0.234839)
5.a Free rotating group:
 O9(H9A,H9B), O12(H12C,O13,H13C,H13D)
5.b Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C34(H34), C39(H39)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C16(H16), C20(H20), C22(H22), C27(H27), C29(H29),
 C33(H33), C40(H40), C44(H44), C46(H46)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.26461(2) 0.74649(2) 0.41947(2) 0.02510(5) Uani 1 1 d . . . . .
Zn1 Zn 0.03413(4) 0.64354(2) 0.42316(2) 0.02932(10) Uani 1 1 d . . . . .
Zn2 Zn 0.49504(4) 0.84033(2) 0.41556(2) 0.02716(10) Uani 1 1 d . . . . .
Br1 Br -0.10242(4) 0.67089(3) 0.48239(2) 0.04267(12) Uani 1 1 d . . . . .
Br2 Br 0.44998(13) 0.90157(8) 0.32809(7) 0.0434(3) Uani 0.8 1 d . . P A 1
Br2A Br 0.4216(6) 0.9149(3) 0.3388(3) 0.0557(15) Uani 0.2 1 d . . P A 2
O1 O 0.1949(2) 0.64924(15) 0.45429(14) 0.0304(6) Uani 1 1 d . . . . .
O2 O 0.3777(3) 0.68703(16) 0.50575(15) 0.0364(7) Uani 1 1 d . . . . .
O3 O 0.0894(2) 0.72573(15) 0.38569(13) 0.0298(6) Uani 1 1 d . . . . .
O4 O 0.1261(3) 0.85244(16) 0.38889(14) 0.0344(6) Uani 1 1 d . . . . .
O5 O 0.3660(2) 0.83450(15) 0.46015(13) 0.0293(6) Uani 1 1 d . . . . .
O6 O 0.2030(3) 0.79890(17) 0.50793(14) 0.0363(7) Uani 1 1 d . . . . .
O7 O 0.4411(2) 0.74417(14) 0.40132(13) 0.0279(6) Uani 1 1 d . . . . .
O8 O 0.3166(2) 0.65214(15) 0.35346(14) 0.0315(6) Uani 1 1 d . . . . .
O9 O 0.2604(3) 0.78641(17) 0.32318(14) 0.0356(7) Uani 1 1 d G . . . .
H9A H 0.220958 0.782721 0.290069 0.053 Uiso 1 1 d G U . . .
H9B H 0.303316 0.819773 0.318859 0.053 Uiso 1 1 d G U . . .
N1 N 0.0486(3) 0.5416(2) 0.42698(19) 0.0382(8) Uani 1 1 d . . . . .
N2 N -0.0504(3) 0.6211(2) 0.34426(17) 0.0341(8) Uani 1 1 d . . . . .
N3 N 0.5739(3) 0.8970(2) 0.47929(19) 0.0390(9) Uani 1 1 d . . . . .
N4 N 0.6471(3) 0.8029(2) 0.41290(19) 0.0387(9) Uani 1 1 d . . . . .
C1 C 0.2530(3) 0.6013(2) 0.48319(19) 0.0312(8) Uani 1 1 d . . . . .
C2 C 0.3527(4) 0.6200(2) 0.5128(2) 0.0341(9) Uani 1 1 d . . . . .
C3 C 0.4189(4) 0.5744(3) 0.5448(2) 0.0411(10) Uani 1 1 d . . . . .
H3 H 0.485673 0.588746 0.564831 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3874(4) 0.5072(3) 0.5474(2) 0.0445(11) Uani 1 1 d . . . . .
C5 C 0.2924(4) 0.4877(2) 0.5167(2) 0.0401(10) Uani 1 1 d . . . . .
H5 H 0.272656 0.441799 0.516968 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2224(4) 0.5333(2) 0.4846(2) 0.0348(9) Uani 1 1 d . . . . .
C7 C 0.4809(4) 0.7089(3) 0.5335(3) 0.0465(12) Uani 1 1 d . . . . .
H7A H 0.538039 0.683784 0.518202 0.070 Uiso 1 1 calc R U . . .
H7B H 0.485278 0.701016 0.574843 0.070 Uiso 1 1 calc R U . . .
H7C H 0.489772 0.756868 0.526435 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4591(5) 0.4588(3) 0.5840(3) 0.0596(16) Uani 1 1 d . . . . .
H8A H 0.530220 0.457730 0.570996 0.089 Uiso 1 1 calc R U . . .
H8B H 0.427211 0.413880 0.580722 0.089 Uiso 1 1 calc R U . . .
H8C H 0.466209 0.473355 0.624078 0.089 Uiso 1 1 calc R U . . .
C9 C 0.1243(4) 0.5060(2) 0.4533(2) 0.0397(10) Uani 1 1 d . . . . .
H9 H 0.115914 0.458705 0.452442 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0512(4) 0.5136(3) 0.3959(2) 0.0412(10) Uani 1 1 d . . . . .
H10 H -0.111865 0.528453 0.416593 0.049 Uiso 1 1 calc R U . . .
C11 C -0.0586(5) 0.4377(3) 0.3904(3) 0.0487(12) Uani 1 1 d . . . . .
H11A H 0.000642 0.420918 0.370201 0.058 Uiso 1 1 calc R U . . .
H11B H -0.051220 0.417171 0.428937 0.058 Uiso 1 1 calc R U . . .
C12 C -0.1662(5) 0.4182(3) 0.3572(3) 0.0551(14) Uani 1 1 d . . . . .
H12A H -0.168968 0.368896 0.352471 0.066 Uiso 1 1 calc R U . . .
H12B H -0.224728 0.431472 0.379357 0.066 Uiso 1 1 calc R U . . .
C13 C -0.1843(6) 0.4510(3) 0.2987(3) 0.0591(16) Uani 1 1 d . . . . .
H13A H -0.256936 0.439201 0.279588 0.071 Uiso 1 1 calc R U . . .
H13B H -0.130912 0.433679 0.274827 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1743(5) 0.5275(3) 0.3031(3) 0.0482(12) Uani 1 1 d . . . . .
H14A H -0.181103 0.547109 0.264185 0.058 Uiso 1 1 calc R U . . .
H14B H -0.233335 0.545522 0.322803 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0674(4) 0.5476(2) 0.3358(2) 0.0407(10) Uani 1 1 d . . . . .
H15 H -0.009573 0.530689 0.313981 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0826(3) 0.6636(2) 0.30564(19) 0.0320(8) Uani 1 1 d . . . . .
H16 H -0.124168 0.647788 0.271694 0.038 Uiso 1 1 calc R U . . .
C17 C -0.0598(3) 0.7354(2) 0.31016(19) 0.0319(8) Uani 1 1 d . . . . .
C18 C 0.0234(3) 0.7626(2) 0.34908(19) 0.0297(8) Uani 1 1 d . . . . .
C19 C 0.0415(3) 0.8326(2) 0.34882(19) 0.0325(8) Uani 1 1 d . . . . .
C20 C -0.0209(4) 0.8747(2) 0.3116(2) 0.0387(10) Uani 1 1 d . . . . .
H20 H -0.007690 0.921567 0.312405 0.046 Uiso 1 1 calc R U . . .
C21 C -0.1042(4) 0.8477(3) 0.2724(2) 0.0425(11) Uani 1 1 d . . . . .
C22 C -0.1218(4) 0.7790(3) 0.2717(2) 0.0387(10) Uani 1 1 d . . . . .
H22 H -0.176996 0.760856 0.244620 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1608(5) 0.9206(2) 0.3850(3) 0.0464(12) Uani 1 1 d . . . . .
H23A H 0.224764 0.928291 0.412785 0.070 Uiso 1 1 calc R U . . .
H23B H 0.103067 0.950866 0.393158 0.070 Uiso 1 1 calc R U . . .
H23C H 0.178200 0.929308 0.346222 0.070 Uiso 1 1 calc R U . . .
C24 C -0.1722(5) 0.8946(3) 0.2319(3) 0.0601(16) Uani 1 1 d . . . . .
H24A H -0.239561 0.904525 0.247176 0.090 Uiso 1 1 calc R U . . .
H24B H -0.188282 0.873241 0.194263 0.090 Uiso 1 1 calc R U . . .
H24C H -0.132632 0.936383 0.227959 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3564(3) 0.8658(2) 0.50906(18) 0.0275(7) Uani 1 1 d . . . . .
C26 C 0.2641(3) 0.8505(2) 0.53529(18) 0.0297(8) Uani 1 1 d . . . . .
C27 C 0.2407(4) 0.8831(2) 0.58355(19) 0.0343(9) Uani 1 1 d . . . . .
H27 H 0.176461 0.872626 0.599170 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3115(4) 0.9318(2) 0.60992(19) 0.0340(9) Uani 1 1 d . . . . .
C29 C 0.4060(4) 0.9433(2) 0.58776(19) 0.0342(9) Uani 1 1 d . . . . .
H29 H 0.456205 0.974137 0.606683 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4310(4) 0.9110(2) 0.53806(19) 0.0318(8) Uani 1 1 d . . . . .
C31 C 0.1315(6) 0.7658(4) 0.5433(3) 0.069(2) Uani 1 1 d . . . . .
H31A H 0.109332 0.722253 0.526522 0.103 Uiso 1 1 calc R U . . .
H31B H 0.067724 0.793735 0.545265 0.103 Uiso 1 1 calc R U . . .
H31C H 0.169245 0.759140 0.582038 0.103 Uiso 1 1 calc R U . . .
C32 C 0.2826(5) 0.9693(3) 0.6616(2) 0.0449(11) Uani 1 1 d . . . . .
H32A H 0.341508 0.999676 0.675822 0.067 Uiso 1 1 calc R U . . .
H32B H 0.270663 0.937338 0.691686 0.067 Uiso 1 1 calc R U . . .
H32C H 0.216825 0.995379 0.650681 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5378(4) 0.9228(2) 0.5227(2) 0.0391(10) Uani 1 1 d . . . . .
H33 H 0.584216 0.951707 0.546552 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6852(4) 0.9075(3) 0.4656(3) 0.0425(11) Uani 1 1 d . . . . .
H34 H 0.679218 0.933798 0.429215 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7622(4) 0.9459(3) 0.5097(2) 0.0427(11) Uani 1 1 d . . . . .
H35A H 0.732246 0.990844 0.515878 0.051 Uiso 1 1 calc R U . . .
H35B H 0.770116 0.921661 0.546732 0.051 Uiso 1 1 calc R U . . .
C36 C 0.8709(5) 0.9530(3) 0.4892(3) 0.0602(16) Uani 1 1 d . . . . .
H36A H 0.864106 0.982207 0.454866 0.072 Uiso 1 1 calc R U . . .
H36B H 0.921431 0.974807 0.519394 0.072 Uiso 1 1 calc R U . . .
C37 C 0.9151(5) 0.8870(4) 0.4747(4) 0.069(2) Uani 1 1 d . . . . .
H37A H 0.930645 0.860187 0.510225 0.083 Uiso 1 1 calc R U . . .
H37B H 0.983893 0.894140 0.459129 0.083 Uiso 1 1 calc R U . . .
C38 C 0.8382(4) 0.8472(3) 0.4309(3) 0.0526(14) Uani 1 1 d . . . . .
H38A H 0.827806 0.871553 0.393963 0.063 Uiso 1 1 calc R U . . .
H38B H 0.869919 0.802882 0.424357 0.063 Uiso 1 1 calc R U . . .
C39 C 0.7312(4) 0.8380(3) 0.4527(3) 0.0435(11) Uani 1 1 d . . . . .
H39 H 0.743295 0.812056 0.489327 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6689(4) 0.7554(3) 0.3805(2) 0.0399(10) Uani 1 1 d . . . . .
H40 H 0.742398 0.746353 0.377608 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5873(3) 0.7138(2) 0.3474(2) 0.0320(8) Uani 1 1 d . . . . .
C42 C 0.4807(3) 0.70814(19) 0.36096(18) 0.0265(7) Uani 1 1 d . . . . .
C43 C 0.4137(3) 0.6596(2) 0.33191(19) 0.0291(8) Uani 1 1 d . . . . .
C44 C 0.4454(4) 0.6226(2) 0.2875(2) 0.0351(9) Uani 1 1 d . . . . .
H44 H 0.397174 0.591152 0.267669 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5487(4) 0.6312(3) 0.2714(2) 0.0406(10) Uani 1 1 d . . . . .
C46 C 0.6177(4) 0.6753(3) 0.3029(2) 0.0398(10) Uani 1 1 d . . . . .
H46 H 0.689002 0.679621 0.293767 0.048 Uiso 1 1 calc R U . . .
C47 C 0.2432(4) 0.6033(3) 0.3258(3) 0.0521(15) Uani 1 1 d . . . . .
H47A H 0.178514 0.601558 0.345087 0.078 Uiso 1 1 calc R U . . .
H47B H 0.277882 0.559203 0.327824 0.078 Uiso 1 1 calc R U . . .
H47C H 0.223253 0.615865 0.285581 0.078 Uiso 1 1 calc R U . . .
C48 C 0.5814(5) 0.5931(4) 0.2211(3) 0.0618(18) Uani 1 1 d . . . . .
H48A H 0.578031 0.544909 0.228463 0.093 Uiso 1 1 calc R U . . .
H48B H 0.655115 0.605476 0.215618 0.093 Uiso 1 1 calc R U . . .
H48C H 0.532464 0.604314 0.186526 0.093 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01899(14) 0.59820(9) 0.16681(7) 0.0601(4) Uani 1 1 d . . . . .
O101 O 0.0079(5) 0.5595(3) 0.1207(3) 0.093(2) Uani 1 1 d . U . . .
O102 O -0.1347(6) 0.6002(5) 0.1686(3) 0.085(2) Uani 0.8 1 d . U P B 1
O103 O 0.0319(7) 0.5703(6) 0.2185(3) 0.098(3) Uani 0.8 1 d . U P B 1
O104 O 0.0169(7) 0.6648(4) 0.1588(4) 0.099(3) Uani 0.8 1 d . U P B 1
O10 O 0.3556(11) 0.7565(7) 0.6573(5) 0.128(4) Uani 0.7 1 d . U P C 2
O15 O 0.6829(19) 0.7707(14) 0.6435(11) 0.110(7) Uani 0.3 1 d . U P . .
O17 O -0.100(3) 0.640(2) 0.1644(18) 0.101(9) Uani 0.2 1 d . U P B 2
O18 O 0.066(3) 0.6336(14) 0.1978(15) 0.087(7) Uani 0.2 1 d . U P B 2
O27 O -0.051(4) 0.542(2) 0.1997(17) 0.112(9) Uani 0.2 1 d . U P B 2
O12 O 0.1293(6) 0.7672(4) 0.2223(3) 0.0659(19) Uani 0.65 1 d G . P D 1
H12C H 0.079448 0.741014 0.205421 0.099 Uiso 0.65 1 d G U P D 1
O13 O 0.2047(8) 0.7200(5) 0.2292(6) 0.073(5) Uani 0.35 1 d G . P D 2
H13C H 0.137808 0.724813 0.214568 0.110 Uiso 0.35 1 d G U P D 2
H13D H 0.240970 0.725909 0.200428 0.110 Uiso 0.35 1 d G U P D 2
O11 O -0.1114(17) 0.7171(8) 0.6200(7) 0.139(6) Uani 0.5 1 d . U P E 2
O14 O 0.5376(15) 0.8156(11) 0.1941(6) 0.142(6) Uani 0.5 1 d . U P F 1
H12D H 0.163931 0.732589 0.234839 0.213 Uiso 0.65 1 d . U P G 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
Dy1 Zn1 3.5549(5) . ?
Dy1 Zn2 3.4532(5) . ?
Dy1 O1 2.321(3) . ?
Dy1 O2 2.608(3) . ?
Dy1 O3 2.275(3) . ?
Dy1 O4 2.772(3) . ?
Dy1 O5 2.303(3) . ?
Dy1 O6 2.538(3) . ?
Dy1 O7 2.307(3) . ?
Dy1 O8 2.578(3) . ?
Dy1 O9 2.397(3) . ?
Zn1 Br1 2.4055(7) . ?
Zn1 O1 2.056(3) . ?
Zn1 O3 2.027(3) . ?
Zn1 N1 2.044(4) . ?
Zn1 N2 2.066(4) . ?
Zn2 Br2 2.3986(19) . ?
Zn2 Br2A 2.429(8) . ?
Zn2 O5 2.041(3) . ?
Zn2 O7 2.048(3) . ?
Zn2 N3 2.031(4) . ?
Zn2 N4 2.055(4) . ?
O1 C1 1.335(5) . ?
O2 C2 1.390(5) . ?
O2 C7 1.440(5) . ?
O3 C18 1.336(5) . ?
O4 C19 1.383(5) . ?
O4 C23 1.436(6) . ?
O5 C25 1.329(5) . ?
O6 C26 1.390(5) . ?
O6 C31 1.459(6) . ?
O7 C42 1.337(5) . ?
O8 C43 1.385(5) . ?
O8 C47 1.437(5) . ?
O9 H9A 0.8705 . ?
O9 H9B 0.8702 . ?
N1 C9 1.279(6) . ?
N1 C10 1.476(6) . ?
N2 C15 1.490(6) . ?
N2 C16 1.271(6) . ?
N3 C33 1.278(6) . ?
N3 C34 1.486(6) . ?
N4 C39 1.492(6) . ?
N4 C40 1.268(6) . ?
C1 C2 1.400(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(7) . ?
C4 C5 1.367(7) . ?
C4 C8 1.511(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(6) . ?
C6 C9 1.455(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.521(7) . ?
C10 C15 1.558(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.535(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(7) . ?
C15 H15 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.462(6) . ?
C17 C18 1.405(6) . ?
C17 C22 1.414(7) . ?
C18 C19 1.415(6) . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.407(7) . ?
C21 C22 1.388(7) . ?
C21 C24 1.518(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.413(6) . ?
C25 C30 1.410(6) . ?
C26 C27 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(6) . ?
C28 C29 1.373(7) . ?
C28 C32 1.512(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.406(6) . ?
C30 C33 1.450(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.529(7) . ?
C34 C39 1.547(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.486(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.539(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.508(7) . ?
C39 H39 1.0000 . ?
C40 H40 0.9500 . ?
C40 C41 1.462(6) . ?
C41 C42 1.417(5) . ?
C41 C46 1.392(6) . ?
C42 C43 1.402(5) . ?
C43 C44 1.380(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(6) . ?
C45 C46 1.381(7) . ?
C45 C48 1.508(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cl1 O101 1.409(5) . ?
Cl1 O102 1.456(7) . ?
Cl1 O103 1.413(8) . ?
Cl1 O104 1.424(8) . ?
Cl1 O17 1.31(4) . ?
Cl1 O18 1.40(3) . ?
Cl1 O27 1.45(4) . ?
O12 H12C 0.8703 . ?
O12 H12D 0.848(9) . ?
O13 H13C 0.8698 . ?
O13 H13D 0.8699 . ?

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
Zn2 Dy1 Zn1 177.532(13) . . ?
O1 Dy1 Zn1 33.27(7) . . ?
O1 Dy1 Zn2 144.81(7) . . ?
O1 Dy1 O2 62.36(10) . . ?
O1 Dy1 O4 118.54(10) . . ?
O1 Dy1 O6 83.49(11) . . ?
O1 Dy1 O8 74.82(10) . . ?
O1 Dy1 O9 130.43(11) . . ?
O2 Dy1 Zn1 94.57(7) . . ?
O2 Dy1 Zn2 83.98(7) . . ?
O2 Dy1 O4 143.98(11) . . ?
O3 Dy1 Zn1 32.07(7) . . ?
O3 Dy1 Zn2 149.57(7) . . ?
O3 Dy1 O1 65.21(10) . . ?
O3 Dy1 O2 126.34(10) . . ?
O3 Dy1 O4 60.26(10) . . ?
O3 Dy1 O5 137.76(11) . . ?
O3 Dy1 O6 88.86(11) . . ?
O3 Dy1 O7 146.82(11) . . ?
O3 Dy1 O8 87.92(10) . . ?
O3 Dy1 O9 80.05(11) . . ?
O4 Dy1 Zn1 87.90(7) . . ?
O4 Dy1 Zn2 94.44(7) . . ?
O5 Dy1 Zn1 146.85(7) . . ?
O5 Dy1 Zn2 34.80(7) . . ?
O5 Dy1 O1 134.72(11) . . ?
O5 Dy1 O2 78.91(10) . . ?
O5 Dy1 O4 79.62(10) . . ?
O5 Dy1 O6 63.53(10) . . ?
O5 Dy1 O7 66.50(10) . . ?
O5 Dy1 O8 129.71(10) . . ?
O5 Dy1 O9 94.79(11) . . ?
O6 Dy1 Zn1 83.35(7) . . ?
O6 Dy1 Zn2 98.17(7) . . ?
O6 Dy1 O2 74.96(12) . . ?
O6 Dy1 O4 69.65(11) . . ?
O6 Dy1 O8 157.35(11) . . ?
O7 Dy1 Zn1 142.61(7) . . ?
O7 Dy1 Zn2 34.99(7) . . ?
O7 Dy1 O1 117.54(10) . . ?
O7 Dy1 O2 72.38(11) . . ?
O7 Dy1 O4 123.43(10) . . ?
O7 Dy1 O6 124.08(10) . . ?
O7 Dy1 O8 63.32(9) . . ?
O7 Dy1 O9 74.72(11) . . ?
O8 Dy1 Zn1 82.06(6) . . ?
O8 Dy1 Zn2 95.91(6) . . ?
O8 Dy1 O2 89.03(11) . . ?
O8 Dy1 O4 126.81(10) . . ?
O9 Dy1 Zn1 107.23(8) . . ?
O9 Dy1 Zn2 73.21(8) . . ?
O9 Dy1 O2 146.25(11) . . ?
O9 Dy1 O4 64.15(11) . . ?
O9 Dy1 O6 131.84(12) . . ?
O9 Dy1 O8 69.46(11) . . ?
Br1 Zn1 Dy1 121.60(2) . . ?
O1 Zn1 Dy1 38.27(8) . . ?
O1 Zn1 Br1 121.22(9) . . ?
O1 Zn1 N2 134.27(14) . . ?
O3 Zn1 Dy1 36.59(8) . . ?
O3 Zn1 Br1 112.17(9) . . ?
O3 Zn1 O1 74.70(12) . . ?
O3 Zn1 N1 142.33(15) . . ?
O3 Zn1 N2 87.06(14) . . ?
N1 Zn1 Dy1 120.56(11) . . ?
N1 Zn1 Br1 105.45(12) . . ?
N1 Zn1 O1 87.81(14) . . ?
N1 Zn1 N2 81.71(16) . . ?
N2 Zn1 Dy1 115.32(10) . . ?
N2 Zn1 Br1 104.46(11) . . ?
Br2 Zn2 Dy1 101.19(4) . . ?
Br2A Zn2 Dy1 96.57(18) . . ?
O5 Zn2 Dy1 40.08(8) . . ?
O5 Zn2 Br2 110.85(10) . . ?
O5 Zn2 Br2A 99.68(18) . . ?
O5 Zn2 O7 76.37(11) . . ?
O5 Zn2 N4 142.57(16) . . ?
O7 Zn2 Dy1 40.25(8) . . ?
O7 Zn2 Br2 107.51(10) . . ?
O7 Zn2 Br2A 111.6(2) . . ?
O7 Zn2 N4 86.70(13) . . ?
N3 Zn2 Dy1 127.69(12) . . ?
N3 Zn2 Br2 112.90(14) . . ?
N3 Zn2 Br2A 108.1(2) . . ?
N3 Zn2 O5 89.67(14) . . ?
N3 Zn2 O7 139.59(16) . . ?
N3 Zn2 N4 81.92(16) . . ?
N4 Zn2 Dy1 125.87(11) . . ?
N4 Zn2 Br2 105.99(13) . . ?
N4 Zn2 Br2A 117.6(2) . . ?
Zn1 O1 Dy1 108.46(13) . . ?
C1 O1 Dy1 125.0(2) . . ?
C1 O1 Zn1 126.0(3) . . ?
C2 O2 Dy1 115.1(3) . . ?
C2 O2 C7 116.2(4) . . ?
C7 O2 Dy1 125.6(3) . . ?
Zn1 O3 Dy1 111.34(13) . . ?
C18 O3 Dy1 127.9(2) . . ?
C18 O3 Zn1 120.6(2) . . ?
C19 O4 Dy1 111.0(2) . . ?
C19 O4 C23 116.1(4) . . ?
C23 O4 Dy1 123.7(3) . . ?
Zn2 O5 Dy1 105.12(12) . . ?
C25 O5 Dy1 127.7(2) . . ?
C25 O5 Zn2 125.8(3) . . ?
C26 O6 Dy1 118.6(2) . . ?
C26 O6 C31 114.4(4) . . ?
C31 O6 Dy1 123.8(3) . . ?
Zn2 O7 Dy1 104.77(12) . . ?
C42 O7 Dy1 126.5(2) . . ?
C42 O7 Zn2 118.4(2) . . ?
C43 O8 Dy1 116.4(2) . . ?
C43 O8 C47 116.6(3) . . ?
C47 O8 Dy1 124.9(3) . . ?
Dy1 O9 H9A 139.4 . . ?
Dy1 O9 H9B 115.2 . . ?
H9A O9 H9B 104.4 . . ?
C9 N1 Zn1 129.0(3) . . ?
C9 N1 C10 124.0(4) . . ?
C10 N1 Zn1 106.9(3) . . ?
C15 N2 Zn1 112.4(3) . . ?
C16 N2 Zn1 125.2(3) . . ?
C16 N2 C15 122.4(4) . . ?
C33 N3 Zn2 128.8(3) . . ?
C33 N3 C34 123.7(4) . . ?
C34 N3 Zn2 107.5(3) . . ?
C39 N4 Zn2 113.2(3) . . ?
C40 N4 Zn2 124.2(3) . . ?
C40 N4 C39 122.6(4) . . ?
O1 C1 C2 117.2(4) . . ?
O1 C1 C6 124.6(4) . . ?
C2 C1 C6 118.1(4) . . ?
O2 C2 C1 113.4(4) . . ?
C3 C2 O2 124.6(4) . . ?
C3 C2 C1 122.0(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C8 119.1(5) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C8 122.2(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 C9 124.3(4) . . ?
C5 C6 C9 117.1(4) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 124.2(4) . . ?
N1 C9 H9 117.9 . . ?
C6 C9 H9 117.9 . . ?
N1 C10 H10 107.2 . . ?
N1 C10 C11 117.2(5) . . ?
N1 C10 C15 106.7(4) . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C15 111.0(4) . . ?
C15 C10 H10 107.2 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.9(5) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.1(5) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.0(5) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N2 C15 C10 108.0(4) . . ?
N2 C15 C14 115.5(5) . . ?
N2 C15 H15 107.5 . . ?
C10 C15 H15 107.5 . . ?
C14 C15 C10 110.5(4) . . ?
C14 C15 H15 107.5 . . ?
N2 C16 H16 117.9 . . ?
N2 C16 C17 124.2(4) . . ?
C17 C16 H16 117.9 . . ?
C18 C17 C16 123.2(4) . . ?
C18 C17 C22 118.7(4) . . ?
C22 C17 C16 118.1(4) . . ?
O3 C18 C17 123.6(4) . . ?
O3 C18 C19 117.4(4) . . ?
C17 C18 C19 119.0(4) . . ?
O4 C19 C18 112.9(4) . . ?
C20 C19 O4 125.5(4) . . ?
C20 C19 C18 121.6(4) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C24 119.0(5) . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 C24 121.7(5) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.7(4) . . ?
C21 C22 H22 119.1 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C26 116.6(4) . . ?
O5 C25 C30 126.2(4) . . ?
C30 C25 C26 117.1(4) . . ?
O6 C26 C25 113.0(4) . . ?
C27 C26 O6 124.8(4) . . ?
C27 C26 C25 122.2(4) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C32 119.6(4) . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 C32 122.1(4) . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.4(4) . . ?
C30 C29 H29 118.8 . . ?
C25 C30 C33 124.0(4) . . ?
C29 C30 C25 119.3(4) . . ?
C29 C30 C33 116.5(4) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C30 124.6(4) . . ?
N3 C33 H33 117.7 . . ?
C30 C33 H33 117.7 . . ?
N3 C34 H34 106.9 . . ?
N3 C34 C35 116.9(4) . . ?
N3 C34 C39 107.4(4) . . ?
C35 C34 H34 106.9 . . ?
C35 C34 C39 111.4(4) . . ?
C39 C34 H34 106.9 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.2(5) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.6(5) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C36 C37 C38 113.0(6) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 C37 110.0(5) . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
N4 C39 C34 107.0(4) . . ?
N4 C39 C38 115.5(5) . . ?
N4 C39 H39 108.3 . . ?
C34 C39 H39 108.3 . . ?
C38 C39 C34 109.2(4) . . ?
C38 C39 H39 108.3 . . ?
N4 C40 H40 118.1 . . ?
N4 C40 C41 123.7(4) . . ?
C41 C40 H40 118.1 . . ?
C42 C41 C40 122.7(4) . . ?
C46 C41 C40 118.3(4) . . ?
C46 C41 C42 118.8(4) . . ?
O7 C42 C41 124.3(4) . . ?
O7 C42 C43 117.7(3) . . ?
C43 C42 C41 118.0(4) . . ?
O8 C43 C42 113.3(4) . . ?
C44 C43 O8 124.9(4) . . ?
C44 C43 C42 121.8(4) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C48 120.2(4) . . ?
C46 C45 C44 117.9(4) . . ?
C46 C45 C48 121.9(5) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 122.9(4) . . ?
C45 C46 H46 118.5 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O101 Cl1 O102 112.0(4) . . ?
O101 Cl1 O103 108.8(5) . . ?
O101 Cl1 O104 107.4(5) . . ?
O101 Cl1 O18 115.9(14) . . ?
O101 Cl1 O27 95.6(15) . . ?
O103 Cl1 O102 109.0(5) . . ?
O103 Cl1 O104 111.5(6) . . ?
O104 Cl1 O102 108.1(6) . . ?
O17 Cl1 O101 125.2(18) . . ?
O17 Cl1 O18 104(2) . . ?
O17 Cl1 O27 105(3) . . ?
O18 Cl1 O27 111(2) . . ?
H12C O12 H12D 88.6 . . ?
H13C O13 H13D 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 25.0(6) . . . . ?
Dy1 O1 C1 C6 -153.2(4) . . . . ?
Dy1 O2 C2 C1 -16.9(5) . . . . ?
Dy1 O2 C2 C3 161.8(4) . . . . ?
Dy1 O3 C18 C17 148.4(3) . . . . ?
Dy1 O3 C18 C19 -29.5(5) . . . . ?
Dy1 O4 C19 C18 22.0(4) . . . . ?
Dy1 O4 C19 C20 -158.0(4) . . . . ?
Dy1 O5 C25 C26 -10.2(5) . . . . ?
Dy1 O5 C25 C30 167.6(3) . . . . ?
Dy1 O6 C26 C25 -1.1(5) . . . . ?
Dy1 O6 C26 C27 -179.6(3) . . . . ?
Dy1 O7 C42 C41 172.9(3) . . . . ?
Dy1 O7 C42 C43 -10.0(5) . . . . ?
Dy1 O8 C43 C42 15.6(4) . . . . ?
Dy1 O8 C43 C44 -166.1(4) . . . . ?
Zn1 O1 C1 C2 -164.6(3) . . . . ?
Zn1 O1 C1 C6 17.2(6) . . . . ?
Zn1 O3 C18 C17 -36.5(5) . . . . ?
Zn1 O3 C18 C19 145.6(3) . . . . ?
Zn1 N1 C9 C6 -3.8(8) . . . . ?
Zn1 N1 C10 C11 177.5(4) . . . . ?
Zn1 N1 C10 C15 52.5(5) . . . . ?
Zn1 N2 C15 C10 19.2(5) . . . . ?
Zn1 N2 C15 C14 143.5(4) . . . . ?
Zn1 N2 C16 C17 3.2(6) . . . . ?
Zn2 O5 C25 C26 -174.9(3) . . . . ?
Zn2 O5 C25 C30 2.8(6) . . . . ?
Zn2 O7 C42 C41 33.4(5) . . . . ?
Zn2 O7 C42 C43 -149.5(3) . . . . ?
Zn2 N3 C33 C30 6.0(8) . . . . ?
Zn2 N3 C34 C35 -176.7(4) . . . . ?
Zn2 N3 C34 C39 -50.8(5) . . . . ?
Zn2 N4 C39 C34 -21.6(5) . . . . ?
Zn2 N4 C39 C38 -143.4(4) . . . . ?
Zn2 N4 C40 C41 -10.1(8) . . . . ?
O1 C1 C2 O2 -2.1(6) . . . . ?
O1 C1 C2 C3 179.2(4) . . . . ?
O1 C1 C6 C5 179.5(4) . . . . ?
O1 C1 C6 C9 1.7(8) . . . . ?
O2 C2 C3 C4 -177.7(5) . . . . ?
O3 C18 C19 O4 -1.5(6) . . . . ?
O3 C18 C19 C20 178.5(4) . . . . ?
O4 C19 C20 C21 179.4(4) . . . . ?
O5 C25 C26 O6 6.4(5) . . . . ?
O5 C25 C26 C27 -175.1(4) . . . . ?
O5 C25 C30 C29 176.1(4) . . . . ?
O5 C25 C30 C33 -9.2(7) . . . . ?
O6 C26 C27 C28 176.0(4) . . . . ?
O7 C42 C43 O8 -5.3(5) . . . . ?
O7 C42 C43 C44 176.4(4) . . . . ?
O8 C43 C44 C45 -175.8(4) . . . . ?
N1 C10 C11 C12 -179.9(5) . . . . ?
N1 C10 C15 N2 -46.7(5) . . . . ?
N1 C10 C15 C14 -173.9(4) . . . . ?
N2 C16 C17 C18 18.6(7) . . . . ?
N2 C16 C17 C22 -164.2(4) . . . . ?
N3 C34 C35 C36 -179.3(5) . . . . ?
N3 C34 C39 N4 46.7(6) . . . . ?
N3 C34 C39 C38 172.4(5) . . . . ?
N4 C40 C41 C42 -20.0(8) . . . . ?
N4 C40 C41 C46 163.8(5) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C1 C6 C9 N1 -9.1(8) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C1 C6 C9 -176.5(5) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C2 C3 C4 C8 -178.0(6) . . . . ?
C3 C4 C5 C6 -3.0(9) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C4 C5 C6 C9 179.4(5) . . . . ?
C5 C6 C9 N1 173.0(5) . . . . ?
C6 C1 C2 O2 176.3(4) . . . . ?
C6 C1 C2 C3 -2.5(7) . . . . ?
C7 O2 C2 C1 -177.9(4) . . . . ?
C7 O2 C2 C3 0.8(7) . . . . ?
C8 C4 C5 C6 176.8(6) . . . . ?
C9 N1 C10 C11 -6.1(8) . . . . ?
C9 N1 C10 C15 -131.2(5) . . . . ?
C10 N1 C9 C6 -179.3(5) . . . . ?
C10 C11 C12 C13 56.6(7) . . . . ?
C11 C10 C15 N2 -175.5(4) . . . . ?
C11 C10 C15 C14 57.3(6) . . . . ?
C11 C12 C13 C14 -55.5(8) . . . . ?
C12 C13 C14 C15 54.9(7) . . . . ?
C13 C14 C15 N2 -178.2(5) . . . . ?
C13 C14 C15 C10 -55.3(6) . . . . ?
C15 N2 C16 C17 -174.6(4) . . . . ?
C15 C10 C11 C12 -57.0(6) . . . . ?
C16 N2 C15 C10 -162.7(4) . . . . ?
C16 N2 C15 C14 -38.5(7) . . . . ?
C16 C17 C18 O3 -0.1(7) . . . . ?
C16 C17 C18 C19 177.8(4) . . . . ?
C16 C17 C22 C21 -178.9(5) . . . . ?
C17 C18 C19 O4 -179.5(4) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C17 C22 C21 -1.6(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
C19 C20 C21 C24 179.9(5) . . . . ?
C20 C21 C22 C17 1.4(8) . . . . ?
C22 C17 C18 O3 -177.3(4) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
C23 O4 C19 C18 170.1(4) . . . . ?
C23 O4 C19 C20 -9.9(7) . . . . ?
C24 C21 C22 C17 -178.8(5) . . . . ?
C25 C26 C27 C28 -2.4(7) . . . . ?
C25 C30 C33 N3 4.5(8) . . . . ?
C26 C25 C30 C29 -6.2(6) . . . . ?
C26 C25 C30 C33 168.5(4) . . . . ?
C26 C27 C28 C29 -3.0(7) . . . . ?
C26 C27 C28 C32 177.4(4) . . . . ?
C27 C28 C29 C30 3.7(7) . . . . ?
C28 C29 C30 C25 1.0(7) . . . . ?
C28 C29 C30 C33 -174.1(5) . . . . ?
C29 C30 C33 N3 179.4(5) . . . . ?
C30 C25 C26 O6 -171.6(4) . . . . ?
C30 C25 C26 C27 7.0(6) . . . . ?
C31 O6 C26 C25 159.3(5) . . . . ?
C31 O6 C26 C27 -19.2(7) . . . . ?
C32 C28 C29 C30 -176.7(5) . . . . ?
C33 N3 C34 C35 6.1(8) . . . . ?
C33 N3 C34 C39 132.0(6) . . . . ?
C34 N3 C33 C30 -177.4(5) . . . . ?
C34 C35 C36 C37 -54.6(8) . . . . ?
C35 C34 C39 N4 175.9(4) . . . . ?
C35 C34 C39 C38 -58.5(6) . . . . ?
C35 C36 C37 C38 55.0(9) . . . . ?
C36 C37 C38 C39 -56.5(8) . . . . ?
C37 C38 C39 N4 177.2(5) . . . . ?
C37 C38 C39 C34 56.5(7) . . . . ?
C39 N4 C40 C41 170.7(5) . . . . ?
C39 C34 C35 C36 56.8(7) . . . . ?
C40 N4 C39 C34 157.7(5) . . . . ?
C40 N4 C39 C38 35.9(8) . . . . ?
C40 C41 C42 O7 6.3(7) . . . . ?
C40 C41 C42 C43 -170.8(4) . . . . ?
C40 C41 C46 C45 175.8(5) . . . . ?
C41 C42 C43 O8 172.0(4) . . . . ?
C41 C42 C43 C44 -6.3(7) . . . . ?
C42 C41 C46 C45 -0.6(8) . . . . ?
C42 C43 C44 C45 2.3(7) . . . . ?
C43 C44 C45 C46 2.6(8) . . . . ?
C43 C44 C45 C48 -177.1(5) . . . . ?
C44 C45 C46 C41 -3.5(8) . . . . ?
C46 C41 C42 O7 -177.5(4) . . . . ?
C46 C41 C42 C43 5.4(7) . . . . ?
C47 O8 C43 C42 179.9(4) . . . . ?
C47 O8 C43 C44 -1.9(7) . . . . ?
C48 C45 C46 C41 176.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.388 0.073 0.855 69.7 26.4 '1 water'
2 0.388 0.427 0.355 69.7 27.6 '1 water'
3 0.612 0.573 0.645 69.7 25.8 '1 water'
4 0.612 0.927 0.145 69.7 27.0 '1 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
