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

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

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1524068'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H44 Br4 Cl2 Dy N5 O12 Zn2'
_chemical_formula_weight         1482.59

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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.820(2)
_cell_length_b                   12.875(2)
_cell_length_c                   15.948(3)
_cell_angle_alpha                98.179(3)
_cell_angle_beta                 94.615(3)
_cell_angle_gamma                91.774(3)
_cell_volume                     2392.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48327
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.72

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_F_000             1442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    6.058
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28060
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         28.220
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10772
_reflns_number_gt                9031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+2.9292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10772
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.88032(2) 0.13111(2) 0.23855(2) 0.01492(6) Uani 1 1 d . . . . .
Zn1 Zn 0.80958(4) 0.28987(4) 0.42650(3) 0.01484(10) Uani 1 1 d . . . . .
Zn2 Zn 0.69712(4) 0.20110(4) 0.07124(3) 0.01602(10) Uani 1 1 d . . . . .
Cl1A Cl 0.95839(9) 0.28631(8) 0.51960(7) 0.0220(2) Uani 1 1 d . . . . .
Cl1B Cl 0.67813(10) 0.05001(9) -0.01595(7) 0.0291(3) Uani 1 1 d . . . . .
Br1A Br 0.71407(4) -0.19843(3) 0.58595(3) 0.02109(10) Uani 1 1 d . . . . .
Br2A Br 1.06840(4) 0.71798(3) 0.25090(3) 0.02638(11) Uani 1 1 d . . . . .
Br1B Br 0.24771(4) -0.04833(4) 0.25258(3) 0.02455(10) Uani 1 1 d . . . . .
Br2B Br 1.22021(4) 0.31600(3) -0.11504(3) 0.02156(10) Uani 1 1 d . . . . .
C1A C 0.9622(4) -0.0288(3) 0.3765(3) 0.0208(9) Uani 1 1 d . . . . .
H1A H 1.0130 -0.0784 0.3908 0.025 Uiso 1 1 calc R U . . .
C2A C 0.8595(3) -0.0208(3) 0.4213(3) 0.0176(8) Uani 1 1 d . . . . .
C3A C 0.7828(3) 0.0605(3) 0.4132(2) 0.0161(8) Uani 1 1 d . . . . .
C4A C 0.6874(3) 0.0650(3) 0.4630(3) 0.0187(9) Uani 1 1 d . . . . .
C5A C 0.6707(3) -0.0089(3) 0.5159(3) 0.0174(8) Uani 1 1 d . . . . .
H5A H 0.6095 -0.0047 0.5492 0.021 Uiso 1 1 calc R U . . .
C6A C 0.7462(4) -0.0906(3) 0.5193(3) 0.0186(9) Uani 1 1 d . . . . .
C7A C 0.8395(3) -0.0957(3) 0.4749(3) 0.0181(9) Uani 1 1 d . . . . .
H7A H 0.8901 -0.1488 0.4799 0.022 Uiso 1 1 calc R U . . .
C8A C 0.6061(3) 0.1511(3) 0.4531(3) 0.0191(9) Uani 1 1 d . . . . .
H8A1 H 0.5784 0.1460 0.3937 0.023 Uiso 1 1 calc R U . . .
H8A2 H 0.5414 0.1406 0.4852 0.023 Uiso 1 1 calc R U . . .
C9A C 0.6798(4) 0.2730(3) 0.5763(3) 0.0228(9) Uani 1 1 d . . . . .
H9A1 H 0.6090 0.2774 0.6019 0.034 Uiso 1 1 calc R U . . .
H9A2 H 0.7248 0.3368 0.5946 0.034 Uiso 1 1 calc R U . . .
H9A3 H 0.7201 0.2147 0.5932 0.034 Uiso 1 1 calc R U . . .
C10A C 0.5805(3) 0.3371(3) 0.4537(3) 0.0198(9) Uani 1 1 d . . . . .
H10A H 0.5118 0.3365 0.4831 0.024 Uiso 1 1 calc R U . . .
H10B H 0.5592 0.3192 0.3932 0.024 Uiso 1 1 calc R U . . .
C11A C 0.6373(3) 0.4461(3) 0.4714(3) 0.0204(9) Uani 1 1 d . . . . .
H11A H 0.5898 0.4947 0.4452 0.024 Uiso 1 1 calc R U . . .
H11B H 0.6456 0.4693 0.5322 0.024 Uiso 1 1 calc R U . . .
C12A C 0.8287(4) 0.5229(3) 0.4956(3) 0.0239(10) Uani 1 1 d . . . . .
H12A H 0.7981 0.5914 0.4998 0.036 Uiso 1 1 calc R U . . .
H12B H 0.9018 0.5249 0.4735 0.036 Uiso 1 1 calc R U . . .
H12C H 0.8365 0.5013 0.5509 0.036 Uiso 1 1 calc R U . . .
C13A C 0.7414(4) 0.4802(3) 0.3512(3) 0.0199(9) Uani 1 1 d . . . . .
H13A H 0.7097 0.5491 0.3551 0.024 Uiso 1 1 calc R U . . .
H13B H 0.6894 0.4315 0.3135 0.024 Uiso 1 1 calc R U . . .
C14A C 0.8538(3) 0.4841(3) 0.3136(2) 0.0170(8) Uani 1 1 d . . . . .
C15A C 0.9133(3) 0.3917(3) 0.2950(2) 0.0171(8) Uani 1 1 d . . . . .
C16A C 1.0210(3) 0.3986(3) 0.2644(3) 0.0179(9) Uani 1 1 d . . . . .
C17A C 1.0684(4) 0.4967(3) 0.2518(3) 0.0221(9) Uani 1 1 d . . . . .
H17A H 1.1405 0.5013 0.2329 0.027 Uiso 1 1 calc R U . . .
C18A C 1.0073(4) 0.5848(3) 0.2677(3) 0.0208(9) Uani 1 1 d . . . . .
C19A C 0.9015(3) 0.5792(3) 0.2995(3) 0.0185(9) Uani 1 1 d . . . . .
H19A H 0.8621 0.6402 0.3115 0.022 Uiso 1 1 calc R U . . .
C20A C 1.0928(4) 0.3094(4) 0.2512(3) 0.0227(10) Uani 1 1 d . . . . .
H20A H 1.1679 0.3238 0.2416 0.027 Uiso 1 1 calc R U . . .
N1A N 0.6575(3) 0.2579(3) 0.4822(2) 0.0159(7) Uani 1 1 d . . . . .
N2A N 0.7509(3) 0.4469(3) 0.4376(2) 0.0169(7) Uani 1 1 d . . . . .
O1A O 0.9887(2) 0.0233(2) 0.32169(18) 0.0218(6) Uani 1 1 d . . . . .
O2A O 0.7960(2) 0.1317(2) 0.36295(17) 0.0154(6) Uani 1 1 d . . . . .
O3A O 0.8662(2) 0.3004(2) 0.30866(17) 0.0157(6) Uani 1 1 d . . . . .
O4A O 1.0646(2) 0.2168(2) 0.25126(18) 0.0205(6) Uani 1 1 d . . . . .
C1B C 0.6866(4) -0.0669(3) 0.2115(3) 0.0227(9) Uani 1 1 d . . . . .
H1B H 0.6710 -0.1387 0.2085 0.027 Uiso 1 1 calc R U . . .
C2B C 0.5904(3) -0.0007(3) 0.2177(3) 0.0189(9) Uani 1 1 d . . . . .
C3B C 0.5984(3) 0.1053(3) 0.2040(2) 0.0176(8) Uani 1 1 d . . . . .
C4B C 0.4969(3) 0.1616(3) 0.2016(3) 0.0186(9) Uani 1 1 d . . . . .
C5B C 0.3953(4) 0.1147(3) 0.2169(3) 0.0205(9) Uani 1 1 d . . . . .
H5B H 0.3296 0.1526 0.2165 0.025 Uiso 1 1 calc R U . . .
C6B C 0.3903(4) 0.0114(3) 0.2328(3) 0.0202(9) Uani 1 1 d . . . . .
C7B C 0.4847(4) -0.0468(3) 0.2314(3) 0.0197(9) Uani 1 1 d . . . . .
H7B H 0.4795 -0.1169 0.2394 0.024 Uiso 1 1 calc R U . . .
C8B C 0.5061(4) 0.2719(3) 0.1827(3) 0.0212(9) Uani 1 1 d . . . . .
H8B1 H 0.4330 0.3036 0.1877 0.025 Uiso 1 1 calc R U . . .
H8B2 H 0.5607 0.3124 0.2243 0.025 Uiso 1 1 calc R U . . .
C9B C 0.4484(4) 0.2325(5) 0.0339(3) 0.0404(14) Uani 1 1 d . . . . .
H9B1 H 0.4367 0.1590 0.0368 0.061 Uiso 1 1 calc R U . . .
H9B2 H 0.4667 0.2416 -0.0222 0.061 Uiso 1 1 calc R U . . .
H9B3 H 0.3803 0.2681 0.0465 0.061 Uiso 1 1 calc R U . . .
C10B C 0.5730(5) 0.3901(4) 0.0904(4) 0.0402(13) Uani 1 1 d . . . . .
H10C H 0.5049 0.4302 0.0916 0.048 Uiso 1 1 calc R U . . .
H10D H 0.6243 0.4188 0.1393 0.048 Uiso 1 1 calc R U . . .
C11B C 0.6271(4) 0.4006(4) 0.0129(4) 0.0427(14) Uani 1 1 d . . . . .
H11C H 0.6540 0.4729 0.0147 0.051 Uiso 1 1 calc R U . . .
H11D H 0.5716 0.3835 -0.0357 0.051 Uiso 1 1 calc R U . . .
C12B C 0.7248(4) 0.2915(4) -0.0913(3) 0.0362(12) Uani 1 1 d . . . . .
H12D H 0.6521 0.2589 -0.1125 0.054 Uiso 1 1 calc R U . . .
H12E H 0.7826 0.2413 -0.1000 0.054 Uiso 1 1 calc R U . . .
H12F H 0.7402 0.3496 -0.1209 0.054 Uiso 1 1 calc R U . . .
C13B C 0.8342(4) 0.3891(3) 0.0347(3) 0.0257(10) Uani 1 1 d . . . . .
H13C H 0.8321 0.4151 0.0946 0.031 Uiso 1 1 calc R U . . .
H13D H 0.8429 0.4492 0.0049 0.031 Uiso 1 1 calc R U . . .
C14B C 0.9352(3) 0.3213(3) 0.0228(3) 0.0180(9) Uani 1 1 d . . . . .
C15B C 0.9459(3) 0.2333(3) 0.0659(3) 0.0178(9) Uani 1 1 d . . . . .
C16B C 1.0382(3) 0.1667(3) 0.0507(3) 0.0180(9) Uani 1 1 d . . . . .
C17B C 1.1189(4) 0.1920(3) -0.0044(3) 0.0206(9) Uani 1 1 d . . . . .
H17B H 1.1790 0.1483 -0.0151 0.025 Uiso 1 1 calc R U . . .
C18B C 1.1092(3) 0.2802(3) -0.0422(2) 0.0177(8) Uani 1 1 d . . . . .
C19B C 1.0172(4) 0.3438(3) -0.0305(3) 0.0205(9) Uani 1 1 d . . . . .
H19B H 1.0103 0.4020 -0.0587 0.025 Uiso 1 1 calc R U . . .
C20B C 1.0504(4) 0.0693(3) 0.0861(3) 0.0198(9) Uani 1 1 d . . . . .
H20B H 1.1089 0.0272 0.0681 0.024 Uiso 1 1 calc R U . . .
N1B N 0.5420(3) 0.2762(3) 0.0959(3) 0.0259(9) Uani 1 1 d . . . . .
N2B N 0.7243(3) 0.3305(3) 0.0022(3) 0.0280(9) Uani 1 1 d . . . . .
O1B O 0.7871(2) -0.0390(2) 0.20993(19) 0.0218(6) Uani 1 1 d . . . . .
O2B O 0.6947(2) 0.1521(2) 0.19039(17) 0.0164(6) Uani 1 1 d . . . . .
O3B O 0.8688(2) 0.2142(2) 0.11867(17) 0.0166(6) Uani 1 1 d . . . . .
O4B O 0.9907(2) 0.0370(2) 0.13774(17) 0.0189(6) Uani 1 1 d . . . . .
N1C N 0.3898(3) 0.4848(3) 0.2798(3) 0.0262(9) Uani 1 1 d . . . . .
O1C O 0.3454(3) 0.4202(3) 0.3196(2) 0.0358(8) Uani 1 1 d . . . . .
O2C O 0.3498(3) 0.4978(3) 0.2076(2) 0.0395(9) Uani 1 1 d . . . . .
O3C O 0.4769(3) 0.5370(3) 0.3139(3) 0.0418(9) Uani 1 1 d . . . . .
C1M C 0.6250(5) 0.7534(4) 0.3404(3) 0.0353(12) Uani 1 1 d . . . . .
H1M1 H 0.7043 0.7706 0.3389 0.053 Uiso 1 1 calc R U . . .
H1M2 H 0.6156 0.7052 0.3802 0.053 Uiso 1 1 calc R U . . .
H1M3 H 0.5859 0.8162 0.3574 0.053 Uiso 1 1 calc R U . . .
O1M O 0.5787(4) 0.7058(3) 0.2574(2) 0.0501(10) Uani 1 1 d . . . . .
H1M H 0.5436 0.6510 0.2611 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2A 2.290(3) . ?
Dy1 O2B 2.303(3) . ?
Dy1 O3B 2.317(3) . ?
Dy1 O3A 2.321(3) . ?
Dy1 O4B 2.374(3) . ?
Dy1 O1A 2.385(3) . ?
Dy1 O1B 2.388(3) . ?
Dy1 O4A 2.392(3) . ?
Dy1 Zn2 3.5349(6) . ?
Dy1 Zn1 3.5535(7) . ?
Zn1 O3A 2.066(3) . ?
Zn1 N1A 2.123(3) . ?
Zn1 O2A 2.137(3) . ?
Zn1 N2A 2.145(3) . ?
Zn1 Cl1A 2.2146(11) . ?
Zn2 O2B 2.087(3) . ?
Zn2 O3B 2.101(3) . ?
Zn2 N1B 2.138(4) . ?
Zn2 N2B 2.153(4) . ?
Zn2 Cl1B 2.2183(12) . ?
Br1A C6A 1.911(4) . ?
Br2A C18A 1.902(4) . ?
Br1B C6B 1.899(4) . ?
Br2B C18B 1.909(4) . ?
C1A O1A 1.228(5) . ?
C1A C2A 1.457(6) . ?
C2A C7A 1.404(6) . ?
C2A C3A 1.418(6) . ?
C3A O2A 1.314(5) . ?
C3A C4A 1.430(6) . ?
C4A C5A 1.377(6) . ?
C4A C8A 1.505(5) . ?
C5A C6A 1.405(6) . ?
C6A C7A 1.356(6) . ?
C8A N1A 1.482(5) . ?
C9A N1A 1.486(5) . ?
C10A N1A 1.483(5) . ?
C10A C11A 1.515(6) . ?
C11A N2A 1.487(5) . ?
C12A N2A 1.486(5) . ?
C13A N2A 1.497(5) . ?
C13A C14A 1.503(6) . ?
C14A C19A 1.387(6) . ?
C14A C15A 1.409(6) . ?
C15A O3A 1.339(5) . ?
C15A C16A 1.404(6) . ?
C16A C17A 1.413(6) . ?
C16A C20A 1.450(6) . ?
C17A C18A 1.367(6) . ?
C18A C19A 1.391(6) . ?
C20A O4A 1.228(5) . ?
C1B O1B 1.235(5) . ?
C1B C2B 1.443(6) . ?
C2B C7B 1.413(6) . ?
C2B C3B 1.413(6) . ?
C3B O2B 1.319(5) . ?
C3B C4B 1.421(6) . ?
C4B C5B 1.383(6) . ?
C4B C8B 1.495(6) . ?
C5B C6B 1.388(6) . ?
C6B C7B 1.364(6) . ?
C8B N1B 1.489(6) . ?
C9B N1B 1.465(6) . ?
C10B C11B 1.457(7) . ?
C10B N1B 1.516(6) . ?
C11B N2B 1.488(6) . ?
C12B N2B 1.504(6) . ?
C13B N2B 1.498(6) . ?
C13B C14B 1.509(6) . ?
C14B C19B 1.389(6) . ?
C14B C15B 1.411(6) . ?
C15B O3B 1.329(5) . ?
C15B C16B 1.422(6) . ?
C16B C17B 1.409(6) . ?
C16B C20B 1.454(6) . ?
C17B C18B 1.363(6) . ?
C18B C19B 1.390(6) . ?
C20B O4B 1.233(5) . ?
N1C O1C 1.244(5) . ?
N1C O2C 1.245(5) . ?
N1C O3C 1.253(5) . ?
C1M O1M 1.435(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Dy1 O2B 80.32(10) . . ?
O2A Dy1 O3B 139.74(9) . . ?
O2B Dy1 O3B 68.28(9) . . ?
O2A Dy1 O3A 68.26(9) . . ?
O2B Dy1 O3A 83.23(10) . . ?
O3B Dy1 O3A 83.16(9) . . ?
O2A Dy1 O4B 146.42(10) . . ?
O2B Dy1 O4B 115.15(10) . . ?
O3B Dy1 O4B 72.55(9) . . ?
O3A Dy1 O4B 139.65(10) . . ?
O2A Dy1 O1A 73.02(10) . . ?
O2B Dy1 O1A 139.88(10) . . ?
O3B Dy1 O1A 146.57(9) . . ?
O3A Dy1 O1A 112.72(10) . . ?
O4B Dy1 O1A 77.11(10) . . ?
O2A Dy1 O1B 80.88(10) . . ?
O2B Dy1 O1B 72.38(10) . . ?
O3B Dy1 O1B 111.13(10) . . ?
O3A Dy1 O1B 143.45(9) . . ?
O4B Dy1 O1B 76.50(10) . . ?
O1A Dy1 O1B 74.19(10) . . ?
O2A Dy1 O4A 115.64(10) . . ?
O2B Dy1 O4A 141.29(10) . . ?
O3B Dy1 O4A 79.23(10) . . ?
O3A Dy1 O4A 72.24(9) . . ?
O4B Dy1 O4A 71.90(10) . . ?
O1A Dy1 O4A 78.31(10) . . ?
O1B Dy1 O4A 141.82(10) . . ?
O2A Dy1 Zn2 113.45(7) . . ?
O2B Dy1 Zn2 34.35(7) . . ?
O3B Dy1 Zn2 34.81(7) . . ?
O3A Dy1 Zn2 87.65(7) . . ?
O4B Dy1 Zn2 89.99(7) . . ?
O1A Dy1 Zn2 159.24(7) . . ?
O1B Dy1 Zn2 87.12(7) . . ?
O4A Dy1 Zn2 113.38(7) . . ?
O2A Dy1 Zn1 35.17(7) . . ?
O2B Dy1 Zn1 84.27(7) . . ?
O3B Dy1 Zn1 114.32(7) . . ?
O3A Dy1 Zn1 33.54(7) . . ?
O4B Dy1 Zn1 160.23(7) . . ?
O1A Dy1 Zn1 90.43(7) . . ?
O1B Dy1 Zn1 115.16(7) . . ?
O4A Dy1 Zn1 90.74(7) . . ?
Zn2 Dy1 Zn1 105.945(16) . . ?
O3A Zn1 N1A 140.00(12) . . ?
O3A Zn1 O2A 75.96(10) . . ?
N1A Zn1 O2A 87.80(12) . . ?
O3A Zn1 N2A 91.80(12) . . ?
N1A Zn1 N2A 83.64(12) . . ?
O2A Zn1 N2A 149.00(12) . . ?
O3A Zn1 Cl1A 108.89(8) . . ?
N1A Zn1 Cl1A 110.18(10) . . ?
O2A Zn1 Cl1A 102.15(8) . . ?
N2A Zn1 Cl1A 108.78(10) . . ?
O3A Zn1 Dy1 38.37(7) . . ?
N1A Zn1 Dy1 120.59(9) . . ?
O2A Zn1 Dy1 38.10(7) . . ?
N2A Zn1 Dy1 127.14(9) . . ?
Cl1A Zn1 Dy1 105.00(3) . . ?
O2B Zn2 O3B 76.47(10) . . ?
O2B Zn2 N1B 87.31(13) . . ?
O3B Zn2 N1B 138.77(13) . . ?
O2B Zn2 N2B 146.42(14) . . ?
O3B Zn2 N2B 89.98(13) . . ?
N1B Zn2 N2B 83.02(14) . . ?
O2B Zn2 Cl1B 102.26(8) . . ?
O3B Zn2 Cl1B 105.29(8) . . ?
N1B Zn2 Cl1B 115.19(11) . . ?
N2B Zn2 Cl1B 110.97(12) . . ?
O2B Zn2 Dy1 38.49(7) . . ?
O3B Zn2 Dy1 39.01(7) . . ?
N1B Zn2 Dy1 121.08(11) . . ?
N2B Zn2 Dy1 126.21(11) . . ?
Cl1B Zn2 Dy1 100.79(3) . . ?
O1A C1A C2A 126.7(4) . . ?
C7A C2A C3A 120.5(4) . . ?
C7A C2A C1A 117.5(4) . . ?
C3A C2A C1A 121.9(4) . . ?
O2A C3A C2A 123.2(4) . . ?
O2A C3A C4A 118.9(4) . . ?
C2A C3A C4A 117.9(4) . . ?
C5A C4A C3A 120.3(4) . . ?
C5A C4A C8A 122.4(4) . . ?
C3A C4A C8A 117.3(4) . . ?
C4A C5A C6A 119.9(4) . . ?
C7A C6A C5A 121.4(4) . . ?
C7A C6A Br1A 119.6(3) . . ?
C5A C6A Br1A 119.0(3) . . ?
C6A C7A C2A 119.9(4) . . ?
N1A C8A C4A 113.5(3) . . ?
N1A C10A C11A 111.0(3) . . ?
N2A C11A C10A 111.1(3) . . ?
N2A C13A C14A 112.7(3) . . ?
C19A C14A C15A 119.4(4) . . ?
C19A C14A C13A 120.3(4) . . ?
C15A C14A C13A 120.3(4) . . ?
O3A C15A C16A 122.2(4) . . ?
O3A C15A C14A 118.8(4) . . ?
C16A C15A C14A 119.0(4) . . ?
C15A C16A C17A 120.4(4) . . ?
C15A C16A C20A 122.8(4) . . ?
C17A C16A C20A 116.6(4) . . ?
C18A C17A C16A 119.5(4) . . ?
C17A C18A C19A 120.5(4) . . ?
C17A C18A Br2A 120.5(3) . . ?
C19A C18A Br2A 118.9(3) . . ?
C14A C19A C18A 121.1(4) . . ?
O4A C20A C16A 126.7(4) . . ?
C8A N1A C10A 109.6(3) . . ?
C8A N1A C9A 109.1(3) . . ?
C10A N1A C9A 111.6(3) . . ?
C8A N1A Zn1 114.1(2) . . ?
C10A N1A Zn1 102.9(2) . . ?
C9A N1A Zn1 109.5(2) . . ?
C12A N2A C11A 109.0(3) . . ?
C12A N2A C13A 108.9(3) . . ?
C11A N2A C13A 109.9(3) . . ?
C12A N2A Zn1 112.4(3) . . ?
C11A N2A Zn1 108.0(2) . . ?
C13A N2A Zn1 108.7(2) . . ?
C1A O1A Dy1 131.6(3) . . ?
C3A O2A Zn1 114.5(2) . . ?
C3A O2A Dy1 133.1(2) . . ?
Zn1 O2A Dy1 106.73(11) . . ?
C15A O3A Zn1 118.7(2) . . ?
C15A O3A Dy1 130.6(2) . . ?
Zn1 O3A Dy1 108.08(11) . . ?
C20A O4A Dy1 130.5(3) . . ?
O1B C1B C2B 127.2(4) . . ?
C7B C2B C3B 120.2(4) . . ?
C7B C2B C1B 118.0(4) . . ?
C3B C2B C1B 121.6(4) . . ?
O2B C3B C2B 122.8(4) . . ?
O2B C3B C4B 119.2(4) . . ?
C2B C3B C4B 118.0(4) . . ?
C5B C4B C3B 120.2(4) . . ?
C5B C4B C8B 122.6(4) . . ?
C3B C4B C8B 117.2(4) . . ?
C4B C5B C6B 120.7(4) . . ?
C7B C6B C5B 120.8(4) . . ?
C7B C6B Br1B 120.7(3) . . ?
C5B C6B Br1B 118.4(3) . . ?
C6B C7B C2B 120.0(4) . . ?
N1B C8B C4B 111.8(3) . . ?
C11B C10B N1B 111.5(4) . . ?
C10B C11B N2B 111.8(4) . . ?
N2B C13B C14B 112.3(4) . . ?
C19B C14B C15B 119.6(4) . . ?
C19B C14B C13B 121.0(4) . . ?
C15B C14B C13B 119.4(4) . . ?
O3B C15B C14B 119.1(4) . . ?
O3B C15B C16B 122.0(4) . . ?
C14B C15B C16B 118.9(4) . . ?
C17B C16B C15B 119.6(4) . . ?
C17B C16B C20B 117.6(4) . . ?
C15B C16B C20B 122.7(4) . . ?
C18B C17B C16B 120.2(4) . . ?
C17B C18B C19B 120.9(4) . . ?
C17B C18B Br2B 120.2(3) . . ?
C19B C18B Br2B 118.9(3) . . ?
C14B C19B C18B 120.8(4) . . ?
O4B C20B C16B 126.4(4) . . ?
C9B N1B C8B 108.3(3) . . ?
C9B N1B C10B 113.0(4) . . ?
C8B N1B C10B 107.3(4) . . ?
C9B N1B Zn2 111.6(3) . . ?
C8B N1B Zn2 114.3(3) . . ?
C10B N1B Zn2 102.3(3) . . ?
C11B N2B C13B 110.7(4) . . ?
C11B N2B C12B 107.3(4) . . ?
C13B N2B C12B 110.0(3) . . ?
C11B N2B Zn2 108.0(3) . . ?
C13B N2B Zn2 110.4(3) . . ?
C12B N2B Zn2 110.4(3) . . ?
C1B O1B Dy1 131.1(3) . . ?
C3B O2B Zn2 114.9(2) . . ?
C3B O2B Dy1 131.9(3) . . ?
Zn2 O2B Dy1 107.16(11) . . ?
C15B O3B Zn2 118.0(2) . . ?
C15B O3B Dy1 131.6(2) . . ?
Zn2 O3B Dy1 106.18(11) . . ?
C20B O4B Dy1 129.9(3) . . ?
O1C N1C O2C 121.4(4) . . ?
O1C N1C O3C 118.5(4) . . ?
O2C N1C O3C 120.1(4) . . ?

_refine_diff_density_max         1.599
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.142

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1524073'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H46 Br4 Dy N11 O13 Zn2'
_chemical_formula_weight         1513.77

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'
Zn Zn 0.2839 1.4301 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6069(7)
_cell_length_b                   13.8358(9)
_cell_length_c                   15.9283(7)
_cell_angle_alpha                99.998(5)
_cell_angle_beta                 108.143(5)
_cell_angle_gamma                106.028(5)
_cell_volume                     2625.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3438
_cell_measurement_theta_min      1.7250
_cell_measurement_theta_max      26.1770

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             1422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.421
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19675
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11643
_reflns_number_gt                7756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11643
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1A Zn 0.79853(7) 0.41183(7) 0.58292(6) 0.0219(2) Uani 1 1 d . . . . .
Zn1B Zn 0.35135(7) 0.17129(7) 0.67004(6) 0.0226(2) Uani 1 1 d . . . . .
Br1A Br 0.93231(8) 0.23839(8) 0.99866(6) 0.0452(2) Uani 1 1 d . . . . .
Br1B Br 0.80247(7) 0.60263(7) 1.04765(6) 0.0381(2) Uani 1 1 d . . . . .
Br2A Br 0.56638(7) 0.42772(7) 0.11651(6) 0.0349(2) Uani 1 1 d . . . . .
Br2B Br -0.04039(7) -0.17294(7) 0.22932(7) 0.0439(2) Uani 1 1 d . . . . .
Dy1 Dy 0.52287(3) 0.25852(3) 0.54657(2) 0.01964(10) Uani 1 1 d . . . . .
C1A C 0.6458(6) 0.1173(6) 0.6565(6) 0.0263(18) Uani 1 1 d . . . . .
H1A H 0.6410 0.0511 0.6639 0.032 Uiso 1 1 calc R U . . .
C2A C 0.7284(6) 0.2056(6) 0.7311(5) 0.0220(16) Uani 1 1 d . . . . .
C3A C 0.7615(6) 0.3090(6) 0.7234(5) 0.0219(17) Uani 1 1 d . . . . .
C4A C 0.8477(6) 0.3881(6) 0.7964(5) 0.0227(17) Uani 1 1 d . . . . .
C5A C 0.8970(6) 0.3667(6) 0.8774(5) 0.0282(18) Uani 1 1 d . . . . .
H5A H 0.9540 0.4202 0.9265 0.034 Uiso 1 1 calc R U . . .
C6A C 0.8621(6) 0.2652(6) 0.8865(5) 0.0270(18) Uani 1 1 d . . . . .
C7A C 0.7812(6) 0.1847(6) 0.8131(5) 0.0242(17) Uani 1 1 d . . . . .
H7A H 0.7616 0.1165 0.8177 0.029 Uiso 1 1 calc R U . . .
C8A C 0.8852(6) 0.4965(6) 0.7879(5) 0.0264(18) Uani 1 1 d . . . . .
H8A1 H 0.9431 0.5420 0.8459 0.032 Uiso 1 1 calc R U . . .
H8A2 H 0.8238 0.5218 0.7767 0.032 Uiso 1 1 calc R U . . .
C9A C 1.0268(6) 0.4701(6) 0.7328(5) 0.0314(19) Uani 1 1 d . . . . .
H9A1 H 1.0553 0.4745 0.6849 0.047 Uiso 1 1 calc R U . . .
H9A2 H 1.0054 0.3991 0.7360 0.047 Uiso 1 1 calc R U . . .
H9A3 H 1.0829 0.5151 0.7907 0.047 Uiso 1 1 calc R U . . .
C10A C 0.9587(6) 0.6147(6) 0.7076(5) 0.0296(18) Uani 1 1 d . . . . .
H10A H 1.0219 0.6315 0.6897 0.036 Uiso 1 1 calc R U . . .
H10B H 0.9798 0.6615 0.7682 0.036 Uiso 1 1 calc R U . . .
C11A C 0.8626(6) 0.6321(6) 0.6385(5) 0.0246(17) Uani 1 1 d . . . . .
H11A H 0.8035 0.6263 0.6613 0.029 Uiso 1 1 calc R U . . .
H11B H 0.8874 0.7022 0.6320 0.029 Uiso 1 1 calc R U . . .
C12A C 0.9037(5) 0.5720(6) 0.5046(5) 0.0216(16) Uani 1 1 d . . . . .
H12A H 0.9262 0.6433 0.5021 0.032 Uiso 1 1 calc R U . . .
H12B H 0.8709 0.5254 0.4432 0.032 Uiso 1 1 calc R U . . .
H12C H 0.9671 0.5581 0.5397 0.032 Uiso 1 1 calc R U . . .
C13A C 0.7167(6) 0.5617(6) 0.4854(5) 0.0259(18) Uani 1 1 d . . . . .
H13A H 0.7342 0.6272 0.4695 0.031 Uiso 1 1 calc R U . . .
H13B H 0.6665 0.5620 0.5172 0.031 Uiso 1 1 calc R U . . .
C14A C 0.6595(5) 0.4715(6) 0.3977(5) 0.0201(16) Uani 1 1 d . . . . .
C15A C 0.6139(5) 0.3686(6) 0.4055(5) 0.0185(15) Uani 1 1 d . . . . .
C16A C 0.5533(6) 0.2864(6) 0.3253(5) 0.0213(16) Uani 1 1 d . . . . .
C17A C 0.5403(6) 0.3024(6) 0.2379(5) 0.0227(17) Uani 1 1 d . . . . .
H17A H 0.5014 0.2470 0.1842 0.027 Uiso 1 1 calc R U . . .
C18A C 0.5872(6) 0.4028(6) 0.2348(5) 0.0274(18) Uani 1 1 d . . . . .
C19A C 0.6456(5) 0.4873(6) 0.3118(5) 0.0215(16) Uani 1 1 d . . . . .
H19A H 0.6754 0.5539 0.3065 0.026 Uiso 1 1 calc R U . . .
C20A C 0.5070(6) 0.1794(6) 0.3285(5) 0.0238(17) Uani 1 1 d . . . . .
H20A H 0.4793 0.1264 0.2735 0.029 Uiso 1 1 calc R U . . .
N1A N 0.9279(5) 0.5040(5) 0.7120(4) 0.0252(14) Uani 1 1 d . . . . .
N2A N 0.8213(5) 0.5554(5) 0.5494(4) 0.0230(14) Uani 1 1 d . . . . .
O1A O 0.5809(4) 0.1201(4) 0.5841(3) 0.0239(12) Uani 1 1 d . . . . .
O2A O 0.7098(4) 0.3299(4) 0.6466(3) 0.0227(11) Uani 1 1 d . . . . .
O3A O 0.6320(4) 0.3567(4) 0.4878(3) 0.0229(11) Uani 1 1 d . . . . .
O4A O 0.5009(4) 0.1523(4) 0.3970(3) 0.0245(12) Uani 1 1 d . . . . .
C1B C 0.5794(6) 0.4890(6) 0.6874(6) 0.0272(18) Uani 1 1 d . . . . .
H1B H 0.5961 0.5608 0.6962 0.033 Uiso 1 1 calc R U . . .
C2B C 0.6076(5) 0.4558(6) 0.7712(5) 0.0207(16) Uani 1 1 d . . . . .
C3B C 0.5642(5) 0.3474(6) 0.7663(5) 0.0184(15) Uani 1 1 d . . . . .
C4B C 0.5875(6) 0.3227(6) 0.8514(5) 0.0226(16) Uani 1 1 d . . . . .
C5B C 0.6584(6) 0.3991(6) 0.9326(5) 0.0251(17) Uani 1 1 d . . . . .
H5B H 0.6764 0.3808 0.9874 0.030 Uiso 1 1 calc R U . . .
C6B C 0.7029(6) 0.5018(6) 0.9339(5) 0.0259(18) Uani 1 1 d . . . . .
C7B C 0.6744(6) 0.5320(6) 0.8544(5) 0.0254(17) Uani 1 1 d . . . . .
H7B H 0.6995 0.6024 0.8564 0.031 Uiso 1 1 calc R U . . .
C8B C 0.5338(5) 0.2115(6) 0.8524(5) 0.0237(17) Uani 1 1 d . . . . .
H8B1 H 0.5563 0.1643 0.8162 0.028 Uiso 1 1 calc R U . . .
H8B2 H 0.5589 0.2070 0.9151 0.028 Uiso 1 1 calc R U . . .
C9B C 0.3739(6) 0.2477(6) 0.8703(5) 0.0286(18) Uani 1 1 d . . . . .
H9B1 H 0.4035 0.2480 0.9335 0.043 Uiso 1 1 calc R U . . .
H9B2 H 0.2947 0.2224 0.8481 0.043 Uiso 1 1 calc R U . . .
H9B3 H 0.4003 0.3177 0.8656 0.043 Uiso 1 1 calc R U . . .
C10B C 0.3628(6) 0.0665(6) 0.8149(6) 0.0315(19) Uani 1 1 d . . . . .
H10C H 0.4117 0.0550 0.8681 0.038 Uiso 1 1 calc R U . . .
H10D H 0.2919 0.0550 0.8208 0.038 Uiso 1 1 calc R U . . .
C11B C 0.3477(6) -0.0111(6) 0.7287(5) 0.0289(18) Uani 1 1 d . . . . .
H11C H 0.4193 -0.0049 0.7260 0.035 Uiso 1 1 calc R U . . .
H11D H 0.3131 -0.0818 0.7303 0.035 Uiso 1 1 calc R U . . .
C12B C 0.1611(6) -0.0219(6) 0.6371(6) 0.035(2) Uani 1 1 d . . . . .
H12D H 0.1334 -0.0942 0.6356 0.053 Uiso 1 1 calc R U . . .
H12E H 0.1180 -0.0118 0.5811 0.053 Uiso 1 1 calc R U . . .
H12F H 0.1562 0.0213 0.6887 0.053 Uiso 1 1 calc R U . . .
C13B C 0.2847(6) -0.0548(6) 0.5620(5) 0.0295(19) Uani 1 1 d . . . . .
H13C H 0.2504 -0.1289 0.5542 0.035 Uiso 1 1 calc R U . . .
H13D H 0.3617 -0.0412 0.5709 0.035 Uiso 1 1 calc R U . . .
C14B C 0.2283(6) -0.0283(6) 0.4763(5) 0.0224(16) Uani 1 1 d . . . . .
C15B C 0.2789(6) 0.0725(6) 0.4681(5) 0.0217(16) Uani 1 1 d . . . . .
C16B C 0.2334(6) 0.0974(6) 0.3856(5) 0.0252(17) Uani 1 1 d . . . . .
C17B C 0.1366(6) 0.0237(6) 0.3143(5) 0.0260(18) Uani 1 1 d . . . . .
H17B H 0.1045 0.0401 0.2605 0.031 Uiso 1 1 calc R U . . .
C18B C 0.0900(6) -0.0727(6) 0.3250(6) 0.032(2) Uani 1 1 d . . . . .
C19B C 0.1352(6) -0.1003(6) 0.4059(5) 0.0272(18) Uani 1 1 d . . . . .
H19B H 0.1025 -0.1662 0.4115 0.033 Uiso 1 1 calc R U . . .
C20B C 0.2823(6) 0.1967(6) 0.3728(5) 0.0260(17) Uani 1 1 d . . . . .
H20B H 0.2429 0.2096 0.3194 0.031 Uiso 1 1 calc R U . . .
N1B N 0.4101(5) 0.1780(5) 0.8138(4) 0.0254(15) Uani 1 1 d . . . . .
N2B N 0.2787(5) 0.0079(5) 0.6463(4) 0.0253(14) Uani 1 1 d . . . . .
O1B O 0.5367(4) 0.4350(4) 0.6072(4) 0.0242(11) Uani 1 1 d . . . . .
O2B O 0.5032(4) 0.2743(4) 0.6886(3) 0.0202(11) Uani 1 1 d . . . . .
O3B O 0.3651(4) 0.1400(4) 0.5381(3) 0.0224(11) Uani 1 1 d . . . . .
O4B O 0.3705(4) 0.2672(4) 0.4241(3) 0.0231(11) Uani 1 1 d . . . . .
N1C N 0.8641(5) 0.3267(5) 0.5185(5) 0.0256(15) Uani 1 1 d . . . . .
N2C N 0.8405(5) 0.3103(5) 0.4380(5) 0.0300(16) Uani 1 1 d . . . . .
N3C N 0.8210(6) 0.2920(6) 0.3588(5) 0.0401(19) Uani 1 1 d . . . . .
N1D N 0.2473(6) 0.2478(5) 0.6538(6) 0.0369(19) Uani 1 1 d . . . . .
N2D N 0.1679(8) 0.2143(8) 0.5954(8) 0.054(3) Uani 1 1 d . . . . .
N3D N 0.0840(10) 0.1768(8) 0.5307(8) 0.093(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N1C 1.992(6) . ?
Zn1A O2A 2.044(5) . ?
Zn1A N2A 2.111(6) . ?
Zn1A O3A 2.125(5) . ?
Zn1A N1A 2.133(6) . ?
Zn1A Dy1 3.5681(9) . ?
Zn1B N1D 1.971(7) . ?
Zn1B O2B 2.058(4) . ?
Zn1B N2B 2.114(6) . ?
Zn1B O3B 2.147(5) . ?
Zn1B N1B 2.154(6) . ?
Br1A C6A 1.899(7) . ?
Br1B C6B 1.901(8) . ?
Br2A C18A 1.923(7) . ?
Br2B C18B 1.902(8) . ?
Dy1 O3A 2.263(4) . ?
Dy1 O3B 2.261(5) . ?
Dy1 O2B 2.340(4) . ?
Dy1 O2A 2.350(5) . ?
Dy1 O1A 2.364(5) . ?
Dy1 O1B 2.397(5) . ?
Dy1 O4B 2.412(5) . ?
Dy1 O4A 2.454(5) . ?
C1A O1A 1.230(9) . ?
C1A C2A 1.440(10) . ?
C2A C7A 1.402(10) . ?
C2A C3A 1.416(10) . ?
C3A O2A 1.332(8) . ?
C3A C4A 1.388(10) . ?
C4A C5A 1.380(10) . ?
C4A C8A 1.490(10) . ?
C5A C6A 1.402(10) . ?
C6A C7A 1.374(10) . ?
C8A N1A 1.503(9) . ?
C9A N1A 1.505(9) . ?
C10A N1A 1.493(9) . ?
C10A C11A 1.533(10) . ?
C11A N2A 1.452(9) . ?
C12A N2A 1.494(8) . ?
C13A N2A 1.506(9) . ?
C13A C14A 1.515(10) . ?
C14A C19A 1.386(9) . ?
C14A C15A 1.431(9) . ?
C15A O3A 1.305(8) . ?
C15A C16A 1.389(10) . ?
C16A C17A 1.412(9) . ?
C16A C20A 1.456(10) . ?
C17A C18A 1.375(10) . ?
C18A C19A 1.373(10) . ?
C20A O4A 1.233(8) . ?
C1B O1B 1.223(9) . ?
C1B C2B 1.459(10) . ?
C2B C7B 1.389(10) . ?
C2B C3B 1.431(10) . ?
C3B O2B 1.306(8) . ?
C3B C4B 1.417(9) . ?
C4B C5B 1.380(10) . ?
C4B C8B 1.515(10) . ?
C5B C6B 1.376(10) . ?
C6B C7B 1.377(11) . ?
C8B N1B 1.500(8) . ?
C9B N1B 1.489(8) . ?
C10B C11B 1.508(10) . ?
C10B N1B 1.503(9) . ?
C11B N2B 1.471(9) . ?
C12B N2B 1.489(9) . ?
C13B N2B 1.505(9) . ?
C13B C14B 1.504(10) . ?
C14B C19B 1.373(10) . ?
C14B C15B 1.424(10) . ?
C15B O3B 1.308(8) . ?
C15B C16B 1.415(10) . ?
C16B C17B 1.411(10) . ?
C16B C20B 1.431(10) . ?
C17B C18B 1.375(11) . ?
C18B C19B 1.412(11) . ?
C20B O4B 1.236(8) . ?
N1C N2C 1.183(9) . ?
N2C N3C 1.172(9) . ?
N1D N2D 1.094(10) . ?
N2D N3D 1.179(13) . ?

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
N1C Zn1A O2A 112.5(2) . . ?
N1C Zn1A N2A 109.6(2) . . ?
O2A Zn1A N2A 137.1(2) . . ?
N1C Zn1A O3A 101.8(2) . . ?
O2A Zn1A O3A 75.56(18) . . ?
N2A Zn1A O3A 88.5(2) . . ?
N1C Zn1A N1A 105.6(2) . . ?
O2A Zn1A N1A 91.5(2) . . ?
N2A Zn1A N1A 84.8(2) . . ?
O3A Zn1A N1A 152.5(2) . . ?
N1C Zn1A Dy1 110.46(18) . . ?
O2A Zn1A Dy1 38.70(13) . . ?
N2A Zn1A Dy1 116.77(15) . . ?
O3A Zn1A Dy1 36.90(12) . . ?
N1A Zn1A Dy1 126.65(15) . . ?
N1D Zn1B O2B 107.7(2) . . ?
N1D Zn1B N2B 115.1(3) . . ?
O2B Zn1B N2B 136.5(2) . . ?
N1D Zn1B O3B 102.9(3) . . ?
O2B Zn1B O3B 74.25(18) . . ?
N2B Zn1B O3B 88.6(2) . . ?
N1D Zn1B N1B 105.9(3) . . ?
O2B Zn1B N1B 90.3(2) . . ?
N2B Zn1B N1B 85.4(2) . . ?
O3B Zn1B N1B 150.3(2) . . ?
O3A Dy1 O3B 154.27(18) . . ?
O3A Dy1 O2B 136.34(17) . . ?
O3B Dy1 O2B 66.97(17) . . ?
O3A Dy1 O2A 67.24(16) . . ?
O3B Dy1 O2A 137.33(17) . . ?
O2B Dy1 O2A 80.01(16) . . ?
O3A Dy1 O1A 111.92(16) . . ?
O3B Dy1 O1A 77.64(16) . . ?
O2B Dy1 O1A 82.11(16) . . ?
O2A Dy1 O1A 71.53(17) . . ?
O3A Dy1 O1B 75.09(17) . . ?
O3B Dy1 O1B 111.87(16) . . ?
O2B Dy1 O1B 71.40(16) . . ?
O2A Dy1 O1B 80.13(17) . . ?
O1A Dy1 O1B 144.06(17) . . ?
O3A Dy1 O4B 85.63(16) . . ?
O3B Dy1 O4B 71.79(16) . . ?
O2B Dy1 O4B 114.88(15) . . ?
O2A Dy1 O4B 149.91(17) . . ?
O1A Dy1 O4B 133.90(17) . . ?
O1B Dy1 O4B 80.48(17) . . ?
O3A Dy1 O4A 70.62(17) . . ?
O3B Dy1 O4A 89.50(17) . . ?
O2B Dy1 O4A 151.39(16) . . ?
O2A Dy1 O4A 110.78(16) . . ?
O1A Dy1 O4A 76.88(16) . . ?
O1B Dy1 O4A 135.32(17) . . ?
O4B Dy1 O4A 69.31(16) . . ?
O3A Dy1 Zn1A 34.33(12) . . ?
O3B Dy1 Zn1A 168.03(12) . . ?
O2B Dy1 Zn1A 109.22(11) . . ?
O2A Dy1 Zn1A 32.94(11) . . ?
O1A Dy1 Zn1A 90.69(12) . . ?
O1B Dy1 Zn1A 76.19(11) . . ?
O4B Dy1 Zn1A 119.22(11) . . ?
O4A Dy1 Zn1A 90.39(11) . . ?
O1A C1A C2A 126.8(7) . . ?
C7A C2A C3A 119.7(7) . . ?
C7A C2A C1A 116.9(7) . . ?
C3A C2A C1A 123.3(7) . . ?
O2A C3A C4A 120.5(7) . . ?
O2A C3A C2A 120.0(7) . . ?
C4A C3A C2A 119.5(7) . . ?
C5A C4A C3A 120.0(7) . . ?
C5A C4A C8A 120.1(7) . . ?
C3A C4A C8A 119.8(7) . . ?
C4A C5A C6A 120.7(8) . . ?
C7A C6A C5A 120.0(7) . . ?
C7A C6A Br1A 120.3(6) . . ?
C5A C6A Br1A 119.6(6) . . ?
C6A C7A C2A 119.9(7) . . ?
C4A C8A N1A 113.5(6) . . ?
N1A C10A C11A 111.4(6) . . ?
N2A C11A C10A 110.5(6) . . ?
N2A C13A C14A 112.8(6) . . ?
C19A C14A C15A 120.3(7) . . ?
C19A C14A C13A 121.9(6) . . ?
C15A C14A C13A 117.7(6) . . ?
O3A C15A C16A 123.2(6) . . ?
O3A C15A C14A 118.3(7) . . ?
C16A C15A C14A 118.4(6) . . ?
C15A C16A C17A 121.2(7) . . ?
C15A C16A C20A 121.2(6) . . ?
C17A C16A C20A 117.6(7) . . ?
C18A C17A C16A 117.7(7) . . ?
C17A C18A C19A 123.5(7) . . ?
C17A C18A Br2A 118.6(6) . . ?
C19A C18A Br2A 117.9(5) . . ?
C18A C19A C14A 118.8(7) . . ?
O4A C20A C16A 126.3(7) . . ?
C10A N1A C8A 108.8(6) . . ?
C10A N1A C9A 110.9(5) . . ?
C8A N1A C9A 108.4(6) . . ?
C10A N1A Zn1A 106.3(5) . . ?
C8A N1A Zn1A 109.4(4) . . ?
C9A N1A Zn1A 113.1(4) . . ?
C11A N2A C12A 111.6(5) . . ?
C11A N2A C13A 110.8(5) . . ?
C12A N2A C13A 108.0(5) . . ?
C11A N2A Zn1A 103.0(4) . . ?
C12A N2A Zn1A 109.9(4) . . ?
C13A N2A Zn1A 113.6(4) . . ?
C1A O1A Dy1 130.3(5) . . ?
C3A O2A Zn1A 120.2(4) . . ?
C3A O2A Dy1 130.1(4) . . ?
Zn1A O2A Dy1 108.4(2) . . ?
C15A O3A Zn1A 117.9(4) . . ?
C15A O3A Dy1 132.1(4) . . ?
Zn1A O3A Dy1 108.8(2) . . ?
C20A O4A Dy1 129.5(5) . . ?
O1B C1B C2B 128.6(7) . . ?
C7B C2B C3B 121.8(7) . . ?
C7B C2B C1B 118.3(7) . . ?
C3B C2B C1B 119.9(7) . . ?
O2B C3B C4B 120.9(6) . . ?
O2B C3B C2B 122.7(6) . . ?
C4B C3B C2B 116.4(7) . . ?
C5B C4B C3B 120.4(7) . . ?
C5B C4B C8B 120.4(7) . . ?
C3B C4B C8B 119.3(7) . . ?
C6B C5B C4B 121.3(7) . . ?
C7B C6B C5B 120.7(7) . . ?
C7B C6B Br1B 120.1(6) . . ?
C5B C6B Br1B 119.2(6) . . ?
C6B C7B C2B 119.0(7) . . ?
N1B C8B C4B 111.5(6) . . ?
C11B C10B N1B 112.0(6) . . ?
N2B C11B C10B 110.6(6) . . ?
N2B C13B C14B 112.2(6) . . ?
C19B C14B C15B 120.8(7) . . ?
C19B C14B C13B 121.7(7) . . ?
C15B C14B C13B 117.4(7) . . ?
O3B C15B C16B 122.0(7) . . ?
O3B C15B C14B 118.8(7) . . ?
C16B C15B C14B 119.2(7) . . ?
C17B C16B C15B 119.6(7) . . ?
C17B C16B C20B 118.8(7) . . ?
C15B C16B C20B 121.6(7) . . ?
C18B C17B C16B 119.4(7) . . ?
C17B C18B C19B 122.1(7) . . ?
C17B C18B Br2B 119.8(7) . . ?
C19B C18B Br2B 118.1(6) . . ?
C14B C19B C18B 118.9(7) . . ?
O4B C20B C16B 127.8(7) . . ?
C9B N1B C8B 110.1(6) . . ?
C9B N1B C10B 110.2(5) . . ?
C8B N1B C10B 108.4(6) . . ?
C9B N1B Zn1B 113.6(5) . . ?
C8B N1B Zn1B 109.9(4) . . ?
C10B N1B Zn1B 104.4(5) . . ?
C11B N2B C12B 111.8(6) . . ?
C11B N2B C13B 109.3(6) . . ?
C12B N2B C13B 109.1(6) . . ?
C11B N2B Zn1B 103.0(5) . . ?
C12B N2B Zn1B 111.2(4) . . ?
C13B N2B Zn1B 112.4(4) . . ?
C1B O1B Dy1 128.4(5) . . ?
C3B O2B Zn1B 121.0(4) . . ?
C3B O2B Dy1 128.5(4) . . ?
Zn1B O2B Dy1 109.3(2) . . ?
C15B O3B Zn1B 117.8(4) . . ?
C15B O3B Dy1 132.1(4) . . ?
Zn1B O3B Dy1 109.1(2) . . ?
C20B O4B Dy1 129.0(5) . . ?
N2C N1C Zn1A 120.6(5) . . ?
N3C N2C N1C 176.8(8) . . ?
N2D N1D Zn1B 119.7(8) . . ?
N1D N2D N3D 177.8(13) . . ?

_refine_diff_density_max         1.858
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.186
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 567 76 ' '
_platon_squeeze_details          
;
;
_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1524072'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H52 Br4 Dy I2 N5 O14 Zn2'
_chemical_formula_weight         1729.57

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.7655(3)
_cell_length_b                   27.0577(4)
_cell_length_c                   15.1740(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.552(2)
_cell_angle_gamma                90
_cell_volume                     5469.39(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18757
_cell_measurement_theta_min      1.5256
_cell_measurement_theta_max      28.3132

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_F_000             3316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.338
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46071
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12541
_reflns_number_gt                10581
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+57.9773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12541
_refine_ls_number_parameters     627
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn -0.02301(5) 0.32482(3) 0.73149(5) 0.01720(14) Uani 1 1 d . . . . .
Zn2 Zn 0.44069(5) 0.21735(3) 0.92767(5) 0.01772(14) Uani 1 1 d . . . . .
Dy1 Dy 0.17612(2) 0.23649(2) 0.81066(2) 0.01590(7) Uani 1 1 d . . . . .
Br1A Br -0.32225(5) 0.11095(3) 0.71267(5) 0.02845(15) Uani 1 1 d . . . . .
Br1B Br 0.45736(6) 0.46793(2) 1.09299(6) 0.03417(17) Uani 1 1 d . . . . .
Br2A Br 0.33490(6) 0.48498(3) 0.66232(6) 0.03549(17) Uani 1 1 d . . . . .
Br2B Br 0.36205(7) -0.03954(3) 0.90101(7) 0.0514(2) Uani 1 1 d . . . . .
I1A I -0.12248(3) 0.31371(2) 0.54815(3) 0.02803(10) Uani 1 1 d . . . . .
I1B I 0.48710(3) 0.18662(2) 1.10128(3) 0.02703(10) Uani 1 1 d . . . . .
C1A C -0.0098(5) 0.1668(3) 0.6558(6) 0.0335(16) Uani 1 1 d . . . . .
H1A H -0.0351 0.1454 0.6026 0.040 Uiso 1 1 calc R U . . .
C2A C -0.0755(4) 0.1782(2) 0.7020(5) 0.0224(13) Uani 1 1 d . . . . .
C3A C -0.0602(4) 0.2205(2) 0.7609(4) 0.0178(12) Uani 1 1 d . . . . .
C4A C -0.1267(4) 0.2315(2) 0.8019(4) 0.0191(12) Uani 1 1 d . . . . .
C5A C -0.2050(4) 0.1993(2) 0.7863(4) 0.0210(12) Uani 1 1 d . . . . .
H5A H -0.2490 0.2060 0.8138 0.025 Uiso 1 1 calc R U . . .
C6A C -0.2186(4) 0.1568(2) 0.7297(4) 0.0216(13) Uani 1 1 d . . . . .
C7A C -0.1570(5) 0.1472(3) 0.6854(5) 0.0268(14) Uani 1 1 d . . . . .
H7A H -0.1694 0.1201 0.6442 0.032 Uiso 1 1 calc R U . . .
C8A C -0.1045(5) 0.2763(2) 0.8663(5) 0.0208(12) Uani 1 1 d . . . . .
H8A1 H -0.1512 0.2775 0.8957 0.025 Uiso 1 1 calc R U . . .
H8A2 H -0.0372 0.2735 0.9185 0.025 Uiso 1 1 calc R U . . .
C9A C -0.2197(4) 0.3321(3) 0.7464(5) 0.0260(14) Uani 1 1 d . . . . .
H9A1 H -0.2555 0.3378 0.7853 0.039 Uiso 1 1 calc R U . . .
H9A2 H -0.2475 0.3037 0.7055 0.039 Uiso 1 1 calc R U . . .
H9A3 H -0.2258 0.3605 0.7064 0.039 Uiso 1 1 calc R U . . .
C10A C -0.0679(5) 0.3644(2) 0.8808(5) 0.0241(13) Uani 1 1 d . . . . .
H10A H -0.0013 0.3551 0.9285 0.029 Uiso 1 1 calc R U . . .
H10B H -0.1087 0.3707 0.9155 0.029 Uiso 1 1 calc R U . . .
C11A C -0.0609(5) 0.4111(2) 0.8296(5) 0.0253(14) Uani 1 1 d . . . . .
H11A H -0.1280 0.4231 0.7887 0.030 Uiso 1 1 calc R U . . .
H11B H -0.0263 0.4363 0.8779 0.030 Uiso 1 1 calc R U . . .
C12A C -0.0470(5) 0.4359(3) 0.6811(5) 0.0273(14) Uani 1 1 d . . . . .
H12A H -0.0464 0.4693 0.7026 0.041 Uiso 1 1 calc R U . . .
H12B H -0.1147 0.4263 0.6392 0.041 Uiso 1 1 calc R U . . .
H12C H -0.0066 0.4336 0.6459 0.041 Uiso 1 1 calc R U . . .
C13A C 0.1037(4) 0.4139(2) 0.8268(4) 0.0211(12) Uani 1 1 d . . . . .
H13A H 0.1293 0.3939 0.8856 0.025 Uiso 1 1 calc R U . . .
H13B H 0.1109 0.4484 0.8463 0.025 Uiso 1 1 calc R U . . .
C14A C 0.1653(4) 0.4041(2) 0.7711(4) 0.0191(12) Uani 1 1 d . . . . .
C15A C 0.1744(4) 0.3550(2) 0.7440(4) 0.0167(11) Uani 1 1 d . . . . .
C16A C 0.2298(4) 0.3457(2) 0.6888(4) 0.0192(12) Uani 1 1 d . . . . .
C17A C 0.2768(5) 0.3850(2) 0.6648(5) 0.0236(13) Uani 1 1 d . . . . .
H17A H 0.3127 0.3792 0.6283 0.028 Uiso 1 1 calc R U . . .
C18A C 0.2699(5) 0.4321(2) 0.6951(5) 0.0230(13) Uani 1 1 d . . . . .
C19A C 0.2146(4) 0.4419(2) 0.7475(5) 0.0218(12) Uani 1 1 d . . . . .
H19A H 0.2106 0.4741 0.7669 0.026 Uiso 1 1 calc R U . . .
C20A C 0.2378(4) 0.2972(2) 0.6530(4) 0.0203(12) Uani 1 1 d . . . . .
H20A H 0.2614 0.2959 0.6052 0.024 Uiso 1 1 calc R U . . .
N1A N -0.1125(4) 0.32303(19) 0.8111(4) 0.0196(10) Uani 1 1 d . . . . .
N2A N -0.0056(4) 0.40247(19) 0.7673(4) 0.0206(11) Uani 1 1 d . . . . .
O1A O 0.0762(3) 0.18269(19) 0.6799(4) 0.0340(12) Uani 1 1 d . . . . .
O2A O 0.0151(3) 0.25135(15) 0.7773(3) 0.0192(9) Uani 1 1 d . . . . .
O3A O 0.1297(3) 0.31874(15) 0.7696(3) 0.0165(8) Uani 1 1 d . . . . .
O4A O 0.2168(3) 0.25707(16) 0.6788(3) 0.0209(9) Uani 1 1 d . . . . .
C1B C 0.2317(4) 0.3083(2) 1.0049(4) 0.0204(12) Uani 1 1 d . . . . .
H1B H 0.2124 0.3212 1.0511 0.024 Uiso 1 1 calc R U . . .
C2B C 0.3096(4) 0.3347(2) 0.9900(4) 0.0174(11) Uani 1 1 d . . . . .
C3B C 0.3594(4) 0.3145(2) 0.9367(4) 0.0167(11) Uani 1 1 d . . . . .
C4B C 0.4385(4) 0.3415(2) 0.9309(4) 0.0178(11) Uani 1 1 d . . . . .
C5B C 0.4649(4) 0.3871(2) 0.9752(5) 0.0218(13) Uani 1 1 d . . . . .
H5B H 0.5165 0.4049 0.9704 0.026 Uiso 1 1 calc R U . . .
C6B C 0.4153(5) 0.4069(2) 1.0272(5) 0.0207(12) Uani 1 1 d . . . . .
C7B C 0.3393(4) 0.3813(2) 1.0357(4) 0.0195(12) Uani 1 1 d . . . . .
H7B H 0.3074 0.3945 1.0714 0.023 Uiso 1 1 calc R U . . .
C8B C 0.4932(5) 0.3186(2) 0.8763(5) 0.0209(12) Uani 1 1 d . . . . .
H8B1 H 0.4452 0.3105 0.8103 0.025 Uiso 1 1 calc R U . . .
H8B2 H 0.5405 0.3423 0.8723 0.025 Uiso 1 1 calc R U . . .
C9B C 0.6273(4) 0.2860(2) 1.0247(4) 0.0229(13) Uani 1 1 d . . . . .
H9B1 H 0.6721 0.3098 1.0179 0.034 Uiso 1 1 calc R U . . .
H9B2 H 0.6644 0.2569 1.0563 0.034 Uiso 1 1 calc R U . . .
H9B3 H 0.5965 0.2998 1.0634 0.034 Uiso 1 1 calc R U . . .
C10B C 0.5979(4) 0.2509(2) 0.8674(5) 0.0223(13) Uani 1 1 d . . . . .
H10C H 0.6616 0.2363 0.9109 0.027 Uiso 1 1 calc R U . . .
H10D H 0.6110 0.2768 0.8302 0.027 Uiso 1 1 calc R U . . .
C11B C 0.5316(5) 0.2117(2) 0.7983(4) 0.0227(13) Uani 1 1 d . . . . .
H11C H 0.4715 0.2271 0.7496 0.027 Uiso 1 1 calc R U . . .
H11D H 0.5671 0.1961 0.7649 0.027 Uiso 1 1 calc R U . . .
C12B C 0.5924(4) 0.1458(2) 0.9229(5) 0.0240(13) Uani 1 1 d . . . . .
H12D H 0.5709 0.1184 0.9495 0.036 Uiso 1 1 calc R U . . .
H12E H 0.6338 0.1674 0.9749 0.036 Uiso 1 1 calc R U . . .
H12F H 0.6301 0.1337 0.8894 0.036 Uiso 1 1 calc R U . . .
C13B C 0.4323(5) 0.1375(2) 0.7825(5) 0.0261(14) Uani 1 1 d . . . . .
H13C H 0.4695 0.1159 0.7590 0.031 Uiso 1 1 calc R U . . .
H13D H 0.3836 0.1554 0.7268 0.031 Uiso 1 1 calc R U . . .
C14B C 0.3777(5) 0.1066(2) 0.8262(5) 0.0252(14) Uani 1 1 d . . . . .
C15B C 0.3073(4) 0.1313(2) 0.8507(5) 0.0228(13) Uani 1 1 d . . . . .
C16B C 0.2484(5) 0.1030(2) 0.8850(5) 0.0284(15) Uani 1 1 d . . . . .
C17B C 0.2643(5) 0.0516(3) 0.8986(6) 0.0366(17) Uani 1 1 d . . . . .
H17B H 0.2260 0.0328 0.9213 0.044 Uiso 1 1 calc R U . . .
C18B C 0.3368(5) 0.0294(2) 0.8781(6) 0.0360(18) Uani 1 1 d . . . . .
C19B C 0.3921(5) 0.0561(3) 0.8407(5) 0.0324(16) Uani 1 1 d . . . . .
H19B H 0.4392 0.0402 0.8252 0.039 Uiso 1 1 calc R U . . .
C20B C 0.1713(5) 0.1247(3) 0.9071(5) 0.0308(15) Uani 1 1 d . . . . .
H20B H 0.1392 0.1038 0.9333 0.037 Uiso 1 1 calc R U . . .
N1B N 0.5482(4) 0.27264(19) 0.9264(4) 0.0200(10) Uani 1 1 d . . . . .
N2B N 0.5029(4) 0.17345(19) 0.8531(4) 0.0199(10) Uani 1 1 d . . . . .
O1B O 0.1886(3) 0.27026(16) 0.9620(3) 0.0214(9) Uani 1 1 d . . . . .
O2B O 0.3336(3) 0.27119(15) 0.8917(3) 0.0191(9) Uani 1 1 d . . . . .
O3B O 0.3002(3) 0.17978(15) 0.8411(3) 0.0209(9) Uani 1 1 d . . . . .
O4B O 0.1436(3) 0.16831(17) 0.8946(4) 0.0280(10) Uani 1 1 d . . . . .
C1M C 0.0327(16) 0.0358(4) 0.9576(19) 0.145(10) Uani 1 1 d . . . . .
O1M O -0.0411(8) 0.0573(8) 0.9131(9) 0.220(11) Uani 1 1 d . . . . .
C2M C -0.3395(8) 0.0755(4) 0.3432(8) 0.060(3) Uani 1 1 d . . . . .
H2M1 H -0.3902 0.0963 0.2963 0.089 Uiso 1 1 calc R U . . .
H2M2 H -0.3671 0.0434 0.3431 0.089 Uiso 1 1 calc R U . . .
H2M3 H -0.2840 0.0726 0.3265 0.089 Uiso 1 1 calc R U . . .
O2M O -0.3068(10) 0.0962(4) 0.4349(7) 0.126(5) Uani 1 1 d . . . . .
H2M H -0.2571 0.0812 0.4733 0.189 Uiso 1 1 calc R U . . .
C3M C 0.1594(9) 0.0420(4) 0.5965(8) 0.086(5) Uani 1 1 d . . . . .
H3M1 H 0.1431 0.0273 0.5339 0.129 Uiso 1 1 calc R U . . .
H3M2 H 0.1175 0.0281 0.6240 0.129 Uiso 1 1 calc R U . . .
H3M3 H 0.2286 0.0357 0.6392 0.129 Uiso 1 1 calc R U . . .
O3M O 0.1451(6) 0.0874(3) 0.5866(7) 0.088(3) Uani 1 1 d . . . . .
O2C O -0.1050(8) 0.0515(4) 0.5549(7) 0.108(3) Uiso 1 1 d D . . . .
O1C O 0.0340(8) 0.0635(4) 0.7040(8) 0.131(4) Uiso 1 1 d D . . . .
N1C N -0.0519(9) 0.0479(4) 0.6462(9) 0.102(4) Uiso 1 1 d D . . . .
O3C O -0.1050(9) 0.0352(5) 0.6934(9) 0.147(5) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3A 2.078(4) . ?
Zn1 O2A 2.101(4) . ?
Zn1 N1A 2.141(5) . ?
Zn1 N2A 2.158(5) . ?
Zn1 I1A 2.5421(8) . ?
Zn1 Dy1 3.5711(7) . ?
Zn2 O2B 2.043(4) . ?
Zn2 N2B 2.105(5) . ?
Zn2 O3B 2.171(4) . ?
Zn2 N1B 2.188(5) . ?
Zn2 I1B 2.5580(8) . ?
Zn2 Dy1 3.5635(7) . ?
Dy1 O2A 2.243(4) . ?
Dy1 O3B 2.279(4) . ?
Dy1 O2B 2.310(4) . ?
Dy1 O3A 2.333(4) . ?
Dy1 O1A 2.389(5) . ?
Dy1 O4A 2.390(4) . ?
Dy1 O1B 2.403(4) . ?
Dy1 O4B 2.405(5) . ?
Br1A C6A 1.899(6) . ?
Br1B C6B 1.889(6) . ?
Br2A C18A 1.904(6) . ?
Br2B C18B 1.904(7) . ?
C1A O1A 1.238(8) . ?
C1A C2A 1.454(9) . ?
C2A C7A 1.397(8) . ?
C2A C3A 1.410(9) . ?
C3A O2A 1.325(7) . ?
C3A C4A 1.402(8) . ?
C4A C5A 1.384(8) . ?
C4A C8A 1.501(8) . ?
C5A C6A 1.397(9) . ?
C6A C7A 1.368(9) . ?
C8A N1A 1.493(8) . ?
C9A N1A 1.480(8) . ?
C10A N1A 1.485(8) . ?
C10A C11A 1.510(9) . ?
C11A N2A 1.510(8) . ?
C12A N2A 1.487(8) . ?
C13A N2A 1.504(8) . ?
C13A C14A 1.507(8) . ?
C14A C19A 1.390(9) . ?
C14A C15A 1.416(8) . ?
C15A O3A 1.331(7) . ?
C15A C16A 1.422(8) . ?
C16A C17A 1.402(9) . ?
C16A C20A 1.447(8) . ?
C17A C18A 1.373(9) . ?
C18A C19A 1.388(9) . ?
C20A O4A 1.237(7) . ?
C1B O1B 1.237(7) . ?
C1B C2B 1.453(8) . ?
C2B C7B 1.412(8) . ?
C2B C3B 1.417(8) . ?
C3B O2B 1.327(7) . ?
C3B C4B 1.411(8) . ?
C4B C5B 1.380(9) . ?
C4B C8B 1.516(8) . ?
C5B C6B 1.394(9) . ?
C6B C7B 1.373(9) . ?
C8B N1B 1.500(8) . ?
C9B N1B 1.490(7) . ?
C10B N1B 1.500(8) . ?
C10B C11B 1.514(9) . ?
C11B N2B 1.499(8) . ?
C12B N2B 1.491(7) . ?
C13B N2B 1.489(8) . ?
C13B C14B 1.498(10) . ?
C14B C19B 1.386(9) . ?
C14B C15B 1.413(9) . ?
C15B O3B 1.319(7) . ?
C15B C16B 1.417(9) . ?
C16B C17B 1.411(10) . ?
C16B C20B 1.442(10) . ?
C17B C18B 1.374(11) . ?
C18B C19B 1.385(11) . ?
C20B O4B 1.237(8) . ?
C1M O1M 1.16(2) . ?
C2M O2M 1.379(13) . ?
C3M O3M 1.242(13) . ?
O2C N1C 1.267(11) . ?
O1C N1C 1.263(11) . ?
N1C O3C 1.316(12) . ?

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
O3A Zn1 O2A 74.29(15) . . ?
O3A Zn1 N1A 134.47(18) . . ?
O2A Zn1 N1A 86.24(18) . . ?
O3A Zn1 N2A 90.59(17) . . ?
O2A Zn1 N2A 148.44(18) . . ?
N1A Zn1 N2A 85.12(19) . . ?
O3A Zn1 I1A 109.91(12) . . ?
O2A Zn1 I1A 101.31(12) . . ?
N1A Zn1 I1A 114.14(14) . . ?
N2A Zn1 I1A 109.93(14) . . ?
O3A Zn1 Dy1 38.42(11) . . ?
O2A Zn1 Dy1 36.02(11) . . ?
N1A Zn1 Dy1 114.45(14) . . ?
N2A Zn1 Dy1 125.16(13) . . ?
I1A Zn1 Dy1 106.99(2) . . ?
O2B Zn2 N2B 136.51(19) . . ?
O2B Zn2 O3B 75.23(16) . . ?
N2B Zn2 O3B 86.27(18) . . ?
O2B Zn2 N1B 89.48(18) . . ?
N2B Zn2 N1B 83.9(2) . . ?
O3B Zn2 N1B 145.34(18) . . ?
O2B Zn2 I1B 109.84(12) . . ?
N2B Zn2 I1B 112.65(14) . . ?
O3B Zn2 I1B 103.45(12) . . ?
N1B Zn2 I1B 111.01(13) . . ?
O2B Zn2 Dy1 37.61(11) . . ?
N2B Zn2 Dy1 116.92(14) . . ?
O3B Zn2 Dy1 37.85(11) . . ?
N1B Zn2 Dy1 122.68(13) . . ?
I1B Zn2 Dy1 108.03(2) . . ?
O2A Dy1 O3B 147.93(15) . . ?
O2A Dy1 O2B 140.62(15) . . ?
O3B Dy1 O2B 68.24(14) . . ?
O2A Dy1 O3A 66.91(14) . . ?
O3B Dy1 O3A 144.54(14) . . ?
O2B Dy1 O3A 82.36(14) . . ?
O2A Dy1 O1A 72.98(16) . . ?
O3B Dy1 O1A 84.96(16) . . ?
O2B Dy1 O1A 144.00(15) . . ?
O3A Dy1 O1A 110.75(17) . . ?
O2A Dy1 O4A 113.22(15) . . ?
O3B Dy1 O4A 81.72(15) . . ?
O2B Dy1 O4A 78.00(15) . . ?
O3A Dy1 O4A 72.86(14) . . ?
O1A Dy1 O4A 74.61(16) . . ?
O2A Dy1 O1B 77.55(15) . . ?
O3B Dy1 O1B 109.81(15) . . ?
O2B Dy1 O1B 72.06(14) . . ?
O3A Dy1 O1B 77.59(14) . . ?
O1A Dy1 O1B 142.25(15) . . ?
O4A Dy1 O1B 140.17(14) . . ?
O2A Dy1 O4B 79.79(15) . . ?
O3B Dy1 O4B 72.72(15) . . ?
O2B Dy1 O4B 114.51(15) . . ?
O3A Dy1 O4B 140.38(15) . . ?
O1A Dy1 O4B 77.29(18) . . ?
O4A Dy1 O4B 143.31(16) . . ?
O1B Dy1 O4B 74.69(16) . . ?
O2A Dy1 Zn2 164.99(11) . . ?
O3B Dy1 Zn2 35.77(10) . . ?
O2B Dy1 Zn2 32.66(10) . . ?
O3A Dy1 Zn2 113.87(9) . . ?
O1A Dy1 Zn2 118.47(12) . . ?
O4A Dy1 Zn2 80.41(10) . . ?
O1B Dy1 Zn2 87.91(10) . . ?
O4B Dy1 Zn2 92.93(11) . . ?
O2A Dy1 Zn1 33.43(11) . . ?
O3B Dy1 Zn1 172.73(11) . . ?
O2B Dy1 Zn1 113.63(10) . . ?
O3A Dy1 Zn1 33.61(9) . . ?
O1A Dy1 Zn1 90.27(13) . . ?
O4A Dy1 Zn1 91.74(10) . . ?
O1B Dy1 Zn1 77.27(10) . . ?
O4B Dy1 Zn1 111.59(11) . . ?
Zn2 Dy1 Zn1 146.249(18) . . ?
O1A C1A C2A 126.7(6) . . ?
C7A C2A C3A 119.5(6) . . ?
C7A C2A C1A 119.2(6) . . ?
C3A C2A C1A 121.3(6) . . ?
O2A C3A C4A 118.3(6) . . ?
O2A C3A C2A 121.5(5) . . ?
C4A C3A C2A 120.1(5) . . ?
C5A C4A C3A 118.9(6) . . ?
C5A C4A C8A 123.5(5) . . ?
C3A C4A C8A 117.5(5) . . ?
C4A C5A C6A 120.8(6) . . ?
C7A C6A C5A 120.5(6) . . ?
C7A C6A Br1A 118.5(5) . . ?
C5A C6A Br1A 121.0(5) . . ?
C6A C7A C2A 120.1(6) . . ?
N1A C8A C4A 112.1(5) . . ?
N1A C10A C11A 111.8(5) . . ?
N2A C11A C10A 111.6(5) . . ?
N2A C13A C14A 112.3(5) . . ?
C19A C14A C15A 119.4(5) . . ?
C19A C14A C13A 121.7(6) . . ?
C15A C14A C13A 118.9(5) . . ?
O3A C15A C14A 119.1(5) . . ?
O3A C15A C16A 121.7(5) . . ?
C14A C15A C16A 119.2(5) . . ?
C17A C16A C15A 119.6(6) . . ?
C17A C16A C20A 117.4(6) . . ?
C15A C16A C20A 122.9(5) . . ?
C18A C17A C16A 120.0(6) . . ?
C17A C18A C19A 121.1(6) . . ?
C17A C18A Br2A 119.4(5) . . ?
C19A C18A Br2A 119.5(5) . . ?
C18A C19A C14A 120.7(6) . . ?
O4A C20A C16A 127.2(6) . . ?
C9A N1A C10A 111.5(5) . . ?
C9A N1A C8A 108.4(5) . . ?
C10A N1A C8A 109.6(5) . . ?
C9A N1A Zn1 111.5(4) . . ?
C10A N1A Zn1 101.2(4) . . ?
C8A N1A Zn1 114.6(4) . . ?
C12A N2A C13A 109.2(5) . . ?
C12A N2A C11A 109.2(5) . . ?
C13A N2A C11A 108.9(5) . . ?
C12A N2A Zn1 114.3(4) . . ?
C13A N2A Zn1 109.4(4) . . ?
C11A N2A Zn1 105.7(4) . . ?
C1A O1A Dy1 130.1(4) . . ?
C3A O2A Zn1 116.7(4) . . ?
C3A O2A Dy1 130.7(4) . . ?
Zn1 O2A Dy1 110.55(17) . . ?
C15A O3A Zn1 118.4(3) . . ?
C15A O3A Dy1 130.9(3) . . ?
Zn1 O3A Dy1 107.97(17) . . ?
C20A O4A Dy1 131.1(4) . . ?
O1B C1B C2B 126.1(6) . . ?
C7B C2B C3B 119.8(5) . . ?
C7B C2B C1B 117.5(5) . . ?
C3B C2B C1B 122.7(6) . . ?
O2B C3B C4B 119.1(5) . . ?
O2B C3B C2B 122.0(5) . . ?
C4B C3B C2B 118.9(5) . . ?
C5B C4B C3B 119.9(6) . . ?
C5B C4B C8B 121.8(5) . . ?
C3B C4B C8B 118.2(5) . . ?
C4B C5B C6B 120.9(6) . . ?
C7B C6B C5B 120.6(6) . . ?
C7B C6B Br1B 119.2(5) . . ?
C5B C6B Br1B 120.1(5) . . ?
C6B C7B C2B 119.9(6) . . ?
N1B C8B C4B 111.2(5) . . ?
N1B C10B C11B 110.6(5) . . ?
N2B C11B C10B 110.7(5) . . ?
N2B C13B C14B 112.9(5) . . ?
C19B C14B C15B 120.3(7) . . ?
C19B C14B C13B 123.0(6) . . ?
C15B C14B C13B 116.7(6) . . ?
O3B C15B C14B 118.3(6) . . ?
O3B C15B C16B 123.1(6) . . ?
C14B C15B C16B 118.6(6) . . ?
C17B C16B C15B 119.8(7) . . ?
C17B C16B C20B 117.8(7) . . ?
C15B C16B C20B 122.4(6) . . ?
C18B C17B C16B 119.7(7) . . ?
C17B C18B C19B 121.3(7) . . ?
C17B C18B Br2B 119.8(6) . . ?
C19B C18B Br2B 118.9(6) . . ?
C18B C19B C14B 120.2(7) . . ?
O4B C20B C16B 126.6(6) . . ?
C9B N1B C8B 109.0(5) . . ?
C9B N1B C10B 108.6(5) . . ?
C8B N1B C10B 108.7(5) . . ?
C9B N1B Zn2 114.5(4) . . ?
C8B N1B Zn2 109.5(4) . . ?
C10B N1B Zn2 106.3(4) . . ?
C13B N2B C12B 108.3(5) . . ?
C13B N2B C11B 109.3(5) . . ?
C12B N2B C11B 111.4(5) . . ?
C13B N2B Zn2 115.0(4) . . ?
C12B N2B Zn2 111.1(4) . . ?
C11B N2B Zn2 101.6(4) . . ?
C1B O1B Dy1 129.0(4) . . ?
C3B O2B Zn2 118.4(3) . . ?
C3B O2B Dy1 129.2(3) . . ?
Zn2 O2B Dy1 109.73(18) . . ?
C15B O3B Zn2 112.9(3) . . ?
C15B O3B Dy1 135.3(4) . . ?
Zn2 O3B Dy1 106.38(17) . . ?
C20B O4B Dy1 133.2(5) . . ?
O1C N1C O2C 134.1(12) . . ?
O1C N1C O3C 111.3(11) . . ?
O2C N1C O3C 112.5(11) . . ?

_refine_diff_density_max         5.120
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.179

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1524070'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H52 Br6 Dy N5 O14 Zn2'
_chemical_formula_weight         1635.59

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'
Br Br -0.2901 2.4595 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.6274(3)
_cell_length_b                   27.3664(5)
_cell_length_c                   14.7306(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.170(3)
_cell_angle_gamma                90
_cell_volume                     5336.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7764
_cell_measurement_theta_min      1.7900
_cell_measurement_theta_max      27.7960

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_F_000             3172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    6.836
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25751
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11840
_reflns_number_gt                8854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+26.9790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11840
_refine_ls_number_parameters     650
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn -0.03079(6) 0.32241(3) 0.22274(6) 0.01770(18) Uani 1 1 d . . . . .
Zn2 Zn 0.43902(6) 0.21909(3) 0.43235(6) 0.01609(17) Uani 1 1 d . . . . .
Dy1 Dy 0.17275(2) 0.23687(2) 0.30831(2) 0.01399(9) Uani 1 1 d . . . . .
Br1A Br 0.34477(7) 0.48113(3) 0.16788(7) 0.0330(2) Uani 1 1 d . . . . .
Br2A Br -0.32097(6) 0.10846(3) 0.21875(6) 0.02718(18) Uani 1 1 d . . . . .
Br3A Br -0.13238(6) 0.31153(3) 0.04971(5) 0.02777(18) Uani 1 1 d . . . . .
Br1B Br 0.35779(7) -0.03558(3) 0.41096(8) 0.0436(2) Uani 1 1 d . . . . .
Br2B Br 0.45132(7) 0.46792(3) 0.59233(7) 0.0327(2) Uani 1 1 d . . . . .
Br3B Br 0.48292(6) 0.19404(3) 0.59994(5) 0.02423(17) Uani 1 1 d . . . . .
C1A C 0.2430(5) 0.2955(3) 0.1508(5) 0.0184(15) Uani 1 1 d . . . . .
H1A H 0.2716 0.2940 0.1053 0.022 Uiso 1 1 calc R U . . .
C2A C 0.2310(5) 0.3436(3) 0.1847(5) 0.0158(14) Uani 1 1 d . . . . .
C3A C 0.1709(5) 0.3529(2) 0.2375(5) 0.0144(14) Uani 1 1 d . . . . .
C4A C 0.1612(5) 0.4009(3) 0.2650(5) 0.0174(14) Uani 1 1 d . . . . .
C5A C 0.2133(5) 0.4388(3) 0.2444(5) 0.0225(16) Uani 1 1 d . . . . .
H5A H 0.2073 0.4706 0.2632 0.027 Uiso 1 1 calc R U . . .
C6A C 0.2741(6) 0.4286(3) 0.1954(5) 0.0215(16) Uani 1 1 d . . . . .
C7A C 0.2823(5) 0.3824(3) 0.1645(5) 0.0194(15) Uani 1 1 d . . . . .
H7A H 0.3218 0.3766 0.1301 0.023 Uiso 1 1 calc R U . . .
C8A C 0.0954(5) 0.4110(3) 0.3197(5) 0.0188(15) Uani 1 1 d . . . . .
H8A1 H 0.1202 0.3919 0.3810 0.023 Uiso 1 1 calc R U . . .
H8A2 H 0.1012 0.4452 0.3382 0.023 Uiso 1 1 calc R U . . .
C9A C -0.0540(6) 0.4315(3) 0.1689(6) 0.0300(18) Uani 1 1 d . . . . .
H9A1 H -0.0518 0.4649 0.1901 0.045 Uiso 1 1 calc R U . . .
H9A2 H -0.1226 0.4226 0.1270 0.045 Uiso 1 1 calc R U . . .
H9A3 H -0.0139 0.4281 0.1319 0.045 Uiso 1 1 calc R U . . .
C10A C -0.0706(6) 0.4080(3) 0.3199(6) 0.0252(17) Uani 1 1 d . . . . .
H10A H -0.1387 0.4182 0.2762 0.030 Uiso 1 1 calc R U . . .
H10B H -0.0386 0.4342 0.3671 0.030 Uiso 1 1 calc R U . . .
C11A C -0.0749(6) 0.3624(3) 0.3772(5) 0.0233(16) Uani 1 1 d . . . . .
H11A H -0.0073 0.3538 0.4256 0.028 Uiso 1 1 calc R U . . .
H11B H -0.1154 0.3689 0.4136 0.028 Uiso 1 1 calc R U . . .
C12A C -0.2289(5) 0.3287(3) 0.2416(6) 0.0236(16) Uani 1 1 d . . . . .
H12A H -0.2647 0.3327 0.2826 0.035 Uiso 1 1 calc R U . . .
H12B H -0.2554 0.3010 0.1984 0.035 Uiso 1 1 calc R U . . .
H12C H -0.2369 0.3575 0.2017 0.035 Uiso 1 1 calc R U . . .
C13A C -0.1083(5) 0.2748(3) 0.3665(5) 0.0197(15) Uani 1 1 d . . . . .
H13A H -0.1542 0.2760 0.3985 0.024 Uiso 1 1 calc R U . . .
H13B H -0.0400 0.2730 0.4189 0.024 Uiso 1 1 calc R U . . .
C14A C -0.1301(5) 0.2298(3) 0.3021(5) 0.0172(14) Uani 1 1 d . . . . .
C15A C -0.0637(5) 0.2196(3) 0.2576(5) 0.0173(14) Uani 1 1 d . . . . .
C16A C -0.0768(5) 0.1768(3) 0.1994(5) 0.0212(16) Uani 1 1 d . . . . .
C17A C -0.1568(6) 0.1454(3) 0.1863(6) 0.0269(18) Uani 1 1 d . . . . .
H17A H -0.1678 0.1178 0.1462 0.032 Uiso 1 1 calc R U . . .
C18A C -0.2192(5) 0.1549(3) 0.2323(5) 0.0211(16) Uani 1 1 d . . . . .
C19A C -0.2066(5) 0.1967(3) 0.2895(5) 0.0225(16) Uani 1 1 d . . . . .
H19A H -0.2498 0.2026 0.3198 0.027 Uiso 1 1 calc R U . . .
C20A C -0.0100(6) 0.1648(3) 0.1534(6) 0.034(2) Uani 1 1 d . . . . .
H20A H -0.0331 0.1419 0.1018 0.041 Uiso 1 1 calc R U . . .
N1A N -0.0131(4) 0.3990(2) 0.2587(4) 0.0186(13) Uani 1 1 d . . . . .
N2A N -0.1197(4) 0.3208(2) 0.3069(4) 0.0200(13) Uani 1 1 d . . . . .
O1A O 0.2194(4) 0.25625(18) 0.1758(3) 0.0197(11) Uani 1 1 d . . . . .
O2A O 0.1229(3) 0.31688(17) 0.2601(3) 0.0158(10) Uani 1 1 d . . . . .
O3A O 0.0100(3) 0.25105(17) 0.2712(3) 0.0180(10) Uani 1 1 d . . . . .
O4A O 0.0748(4) 0.1820(2) 0.1761(4) 0.0294(13) Uani 1 1 d . . . . .
C1B C 0.1665(6) 0.1278(3) 0.4113(6) 0.0261(17) Uani 1 1 d . . . . .
H1B H 0.1340 0.1077 0.4393 0.031 Uiso 1 1 calc R U . . .
C2B C 0.2451(5) 0.1056(3) 0.3898(6) 0.0235(16) Uani 1 1 d . . . . .
C3B C 0.3053(5) 0.1328(3) 0.3558(5) 0.0186(15) Uani 1 1 d . . . . .
C4B C 0.3783(5) 0.1087(3) 0.3324(5) 0.0209(15) Uani 1 1 d . . . . .
C5B C 0.3918(6) 0.0587(3) 0.3485(6) 0.0269(17) Uani 1 1 d . . . . .
H5B H 0.4402 0.0425 0.3344 0.032 Uiso 1 1 calc R U . . .
C6B C 0.3327(6) 0.0326(3) 0.3858(6) 0.0308(19) Uani 1 1 d . . . . .
C7B C 0.2597(6) 0.0550(3) 0.4044(6) 0.0301(18) Uani 1 1 d . . . . .
H7B H 0.2195 0.0369 0.4268 0.036 Uiso 1 1 calc R U . . .
C8B C 0.4340(5) 0.1384(3) 0.2876(5) 0.0201(15) Uani 1 1 d . . . . .
H8B1 H 0.3857 0.1554 0.2291 0.024 Uiso 1 1 calc R U . . .
H8B2 H 0.4728 0.1167 0.2654 0.024 Uiso 1 1 calc R U . . .
C9B C 0.5936(5) 0.1485(3) 0.4335(5) 0.0233(16) Uani 1 1 d . . . . .
H9B1 H 0.6306 0.1341 0.3999 0.035 Uiso 1 1 calc R U . . .
H9B2 H 0.5716 0.1233 0.4651 0.035 Uiso 1 1 calc R U . . .
H9B3 H 0.6362 0.1711 0.4833 0.035 Uiso 1 1 calc R U . . .
C10B C 0.5335(6) 0.2108(3) 0.3014(5) 0.0216(16) Uani 1 1 d . . . . .
H10C H 0.4735 0.2250 0.2491 0.026 Uiso 1 1 calc R U . . .
H10D H 0.5712 0.1944 0.2697 0.026 Uiso 1 1 calc R U . . .
C11B C 0.5982(5) 0.2510(3) 0.3700(5) 0.0187(15) Uani 1 1 d . . . . .
H11C H 0.6628 0.2375 0.4156 0.022 Uiso 1 1 calc R U . . .
H11D H 0.6107 0.2760 0.3300 0.022 Uiso 1 1 calc R U . . .
C12B C 0.6254(5) 0.2876(3) 0.5292(5) 0.0236(16) Uani 1 1 d . . . . .
H12D H 0.6656 0.2596 0.5614 0.035 Uiso 1 1 calc R U . . .
H12E H 0.5932 0.2999 0.5694 0.035 Uiso 1 1 calc R U . . .
H12F H 0.6679 0.3125 0.5217 0.035 Uiso 1 1 calc R U . . .
C13B C 0.4912(5) 0.3185(3) 0.3760(5) 0.0166(14) Uani 1 1 d . . . . .
H13C H 0.4437 0.3100 0.3084 0.020 Uiso 1 1 calc R U . . .
H13D H 0.5388 0.3419 0.3714 0.020 Uiso 1 1 calc R U . . .
C14B C 0.4350(5) 0.3415(2) 0.4305(5) 0.0163(14) Uani 1 1 d . . . . .
C15B C 0.3547(5) 0.3154(3) 0.4369(5) 0.0177(15) Uani 1 1 d . . . . .
C16B C 0.3042(5) 0.3358(2) 0.4906(5) 0.0171(14) Uani 1 1 d . . . . .
C17B C 0.3327(5) 0.3819(2) 0.5360(5) 0.0178(15) Uani 1 1 d . . . . .
H17B H 0.2999 0.3953 0.5721 0.021 Uiso 1 1 calc R U . . .
C18B C 0.4090(5) 0.4069(2) 0.5264(5) 0.0192(15) Uani 1 1 d . . . . .
C19B C 0.4611(5) 0.3868(3) 0.4751(5) 0.0208(15) Uani 1 1 d . . . . .
H19B H 0.5139 0.4041 0.4710 0.025 Uiso 1 1 calc R U . . .
C20B C 0.2231(5) 0.3101(3) 0.5036(5) 0.0179(15) Uani 1 1 d . . . . .
H20B H 0.2021 0.3234 0.5497 0.021 Uiso 1 1 calc R U . . .
N1B N 0.5037(4) 0.1749(2) 0.3589(4) 0.0180(13) Uani 1 1 d . . . . .
N2B N 0.5471(4) 0.2734(2) 0.4289(4) 0.0169(12) Uani 1 1 d . . . . .
O1B O 0.1386(4) 0.17036(18) 0.3965(4) 0.0238(11) Uani 1 1 d . . . . .
O2B O 0.2990(3) 0.18102(16) 0.3455(4) 0.0183(10) Uani 1 1 d . . . . .
O3B O 0.3305(3) 0.27227(18) 0.3922(3) 0.0193(11) Uani 1 1 d . . . . .
O4B O 0.1797(3) 0.27278(17) 0.4598(3) 0.0168(10) Uani 1 1 d . . . . .
N1C N -0.0710(14) 0.0454(6) 0.1229(16) 0.152(6) Uani 1 1 d D U . . .
O1C O 0.0151(12) 0.0519(7) 0.2027(10) 0.198(7) Uani 1 1 d D U . . .
O2C O -0.1386(15) 0.0314(4) 0.1530(19) 0.323(10) Uani 1 1 d D U . . .
O3C O -0.1066(9) 0.0547(5) 0.0390(11) 0.156(6) Uani 1 1 d D U . . .
C1M C 0.1611(9) 0.0378(4) 0.0977(11) 0.077(4) Uani 1 1 d . . . . .
H1M1 H 0.2162 0.0318 0.0801 0.116 Uiso 1 1 calc R U . . .
H1M2 H 0.1056 0.0167 0.0592 0.116 Uiso 1 1 calc R U . . .
H1M3 H 0.1825 0.0314 0.1678 0.116 Uiso 1 1 calc R U . . .
O1M O 0.1332(8) 0.0822(4) 0.0791(8) 0.103(4) Uani 1 1 d . . . . .
H1M H 0.1122 0.0918 0.1194 0.155 Uiso 1 1 calc R U . . .
C2M C 0.6515(9) 0.4241(4) 0.3341(9) 0.059(3) Uani 1 1 d . . . . .
H2M1 H 0.6085 0.4516 0.3277 0.089 Uiso 1 1 calc R U . . .
H2M2 H 0.6144 0.3996 0.2857 0.089 Uiso 1 1 calc R U . . .
H2M3 H 0.7085 0.4344 0.3227 0.089 Uiso 1 1 calc R U . . .
O2M O 0.6847(8) 0.4049(4) 0.4287(7) 0.103(4) Uani 1 1 d . . . . .
H2M H 0.7363 0.4191 0.4664 0.154 Uiso 1 1 calc R U . . .
C3M C -0.0528(10) 0.0717(9) 0.4204(11) 0.207(15) Uani 1 1 d D . . . .
H3M1 H -0.0388 0.0926 0.4772 0.311 Uiso 1 1 calc R U . . .
H3M2 H -0.1173 0.0563 0.4016 0.311 Uiso 1 1 calc R U . . .
H3M3 H -0.0538 0.0907 0.3653 0.311 Uiso 1 1 calc R U . . .
O3M O 0.0166(14) 0.0385(3) 0.4438(13) 0.177(8) Uani 1 1 d D . . . .
H3M H 0.0348 0.0305 0.5026 0.265 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
Zn1 O3A 2.078(5) . ?
Zn1 O2A 2.081(4) . ?
Zn1 N2A 2.145(6) . ?
Zn1 N1A 2.151(6) . ?
Zn1 Br3A 2.3605(11) . ?
Zn1 Dy1 3.5694(9) . ?
Zn2 O3B 2.047(5) . ?
Zn2 N1B 2.098(5) . ?
Zn2 O2B 2.166(5) . ?
Zn2 N2B 2.186(6) . ?
Zn2 Br3B 2.3724(10) . ?
Zn2 Dy1 3.5625(8) . ?
Dy1 O3A 2.239(4) . ?
Dy1 O2B 2.277(5) . ?
Dy1 O3B 2.316(5) . ?
Dy1 O2A 2.321(5) . ?
Dy1 O1A 2.385(4) . ?
Dy1 O4A 2.393(5) . ?
Dy1 O4B 2.401(4) . ?
Dy1 O1B 2.408(5) . ?
Br1A C6A 1.912(7) . ?
Br2A C18A 1.903(7) . ?
Br1B C6B 1.906(7) . ?
Br2B C18B 1.898(7) . ?
C1A O1A 1.231(8) . ?
C1A C2A 1.446(10) . ?
C2A C7A 1.402(9) . ?
C2A C3A 1.422(9) . ?
C3A O2A 1.331(8) . ?
C3A C4A 1.400(9) . ?
C4A C5A 1.394(10) . ?
C4A C8A 1.521(9) . ?
C5A C6A 1.392(9) . ?
C6A C7A 1.367(10) . ?
C8A N1A 1.490(9) . ?
C9A N1A 1.491(9) . ?
C10A N1A 1.491(8) . ?
C10A C11A 1.523(10) . ?
C11A N2A 1.490(9) . ?
C12A N2A 1.488(9) . ?
C13A N2A 1.502(9) . ?
C13A C14A 1.504(10) . ?
C14A C19A 1.391(10) . ?
C14A C15A 1.412(9) . ?
C15A O3A 1.327(8) . ?
C15A C16A 1.414(10) . ?
C16A C17A 1.397(10) . ?
C16A C20A 1.444(10) . ?
C17A C18A 1.372(10) . ?
C18A C19A 1.385(10) . ?
C20A O4A 1.232(8) . ?
C1B O1B 1.223(9) . ?
C1B C2B 1.451(10) . ?
C2B C3B 1.399(10) . ?
C2B C7B 1.403(10) . ?
C3B O2B 1.326(8) . ?
C3B C4B 1.415(9) . ?
C4B C5B 1.390(10) . ?
C4B C8B 1.490(10) . ?
C5B C6B 1.402(11) . ?
C6B C7B 1.356(11) . ?
C8B N1B 1.493(8) . ?
C9B N1B 1.493(9) . ?
C10B N1B 1.478(9) . ?
C10B C11B 1.520(10) . ?
C11B N2B 1.496(8) . ?
C12B N2B 1.486(9) . ?
C13B N2B 1.502(9) . ?
C13B C14B 1.509(9) . ?
C14B C19B 1.379(9) . ?
C14B C15B 1.413(9) . ?
C15B O3B 1.323(8) . ?
C15B C16B 1.407(9) . ?
C16B C17B 1.405(9) . ?
C16B C20B 1.459(9) . ?
C17B C18B 1.366(10) . ?
C18B C19B 1.395(10) . ?
C20B O4B 1.232(8) . ?
N1C O3C 1.147(15) . ?
N1C O2C 1.301(15) . ?
N1C O1C 1.32(2) . ?
C1M O1M 1.274(13) . ?
C2M O2M 1.370(13) . ?
C3M O3M 1.294(15) . ?

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
O3A Zn1 O2A 73.79(18) . . ?
O3A Zn1 N2A 86.4(2) . . ?
O2A Zn1 N2A 134.3(2) . . ?
O3A Zn1 N1A 147.7(2) . . ?
O2A Zn1 N1A 90.1(2) . . ?
N2A Zn1 N1A 85.2(2) . . ?
O3A Zn1 Br3A 102.07(14) . . ?
O2A Zn1 Br3A 112.93(13) . . ?
N2A Zn1 Br3A 111.32(16) . . ?
N1A Zn1 Br3A 110.08(15) . . ?
O3A Zn1 Dy1 35.70(12) . . ?
O2A Zn1 Dy1 38.15(13) . . ?
N2A Zn1 Dy1 113.70(16) . . ?
N1A Zn1 Dy1 123.87(16) . . ?
Br3A Zn1 Dy1 110.25(3) . . ?
O3B Zn2 N1B 136.5(2) . . ?
O3B Zn2 O2B 75.46(18) . . ?
N1B Zn2 O2B 86.5(2) . . ?
O3B Zn2 N2B 89.4(2) . . ?
N1B Zn2 N2B 83.7(2) . . ?
O2B Zn2 N2B 145.60(19) . . ?
O3B Zn2 Br3B 109.85(13) . . ?
N1B Zn2 Br3B 112.86(16) . . ?
O2B Zn2 Br3B 104.20(13) . . ?
N2B Zn2 Br3B 110.01(15) . . ?
O3B Zn2 Dy1 37.84(13) . . ?
N1B Zn2 Dy1 116.67(16) . . ?
O2B Zn2 Dy1 37.78(12) . . ?
N2B Zn2 Dy1 122.62(15) . . ?
Br3B Zn2 Dy1 109.04(3) . . ?
O3A Dy1 O2B 147.62(16) . . ?
O3A Dy1 O3B 140.60(17) . . ?
O2B Dy1 O3B 68.32(16) . . ?
O3A Dy1 O2A 66.36(16) . . ?
O2B Dy1 O2A 145.44(15) . . ?
O3B Dy1 O2A 83.14(16) . . ?
O3A Dy1 O1A 113.98(17) . . ?
O2B Dy1 O1A 82.00(16) . . ?
O3B Dy1 O1A 77.09(16) . . ?
O2A Dy1 O1A 72.66(16) . . ?
O3A Dy1 O4A 72.74(17) . . ?
O2B Dy1 O4A 85.31(18) . . ?
O3B Dy1 O4A 144.34(16) . . ?
O2A Dy1 O4A 109.96(18) . . ?
O1A Dy1 O4A 75.78(16) . . ?
O3A Dy1 O4B 77.09(16) . . ?
O2B Dy1 O4B 109.98(16) . . ?
O3B Dy1 O4B 72.18(15) . . ?
O2A Dy1 O4B 77.41(15) . . ?
O1A Dy1 O4B 139.10(16) . . ?
O4A Dy1 O4B 141.94(15) . . ?
O3A Dy1 O1B 79.62(16) . . ?
O2B Dy1 O1B 72.30(16) . . ?
O3B Dy1 O1B 114.61(17) . . ?
O2A Dy1 O1B 140.15(15) . . ?
O1A Dy1 O1B 143.73(17) . . ?
O4A Dy1 O1B 76.99(18) . . ?
O4B Dy1 O1B 75.21(16) . . ?
O3A Dy1 Zn2 165.07(12) . . ?
O2B Dy1 Zn2 35.63(11) . . ?
O3B Dy1 Zn2 32.83(12) . . ?
O2A Dy1 Zn2 114.72(11) . . ?
O1A Dy1 Zn2 79.57(12) . . ?
O4A Dy1 Zn2 118.51(13) . . ?
O4B Dy1 Zn2 88.52(11) . . ?
O1B Dy1 Zn2 93.00(12) . . ?
O3A Dy1 Zn1 32.79(12) . . ?
O2B Dy1 Zn1 173.92(12) . . ?
O3B Dy1 Zn1 113.97(12) . . ?
O2A Dy1 Zn1 33.62(10) . . ?
O1A Dy1 Zn1 92.95(12) . . ?
O4A Dy1 Zn1 90.18(14) . . ?
O4B Dy1 Zn1 76.06(11) . . ?
O1B Dy1 Zn1 110.67(12) . . ?
Zn2 Dy1 Zn1 146.77(2) . . ?
O1A C1A C2A 127.0(6) . . ?
C7A C2A C3A 119.6(6) . . ?
C7A C2A C1A 117.4(6) . . ?
C3A C2A C1A 123.0(6) . . ?
O2A C3A C4A 119.5(6) . . ?
O2A C3A C2A 121.3(6) . . ?
C4A C3A C2A 119.1(6) . . ?
C5A C4A C3A 120.2(6) . . ?
C5A C4A C8A 120.6(6) . . ?
C3A C4A C8A 119.2(6) . . ?
C4A C5A C6A 119.6(7) . . ?
C7A C6A C5A 121.5(7) . . ?
C7A C6A Br1A 119.6(5) . . ?
C5A C6A Br1A 118.8(5) . . ?
C6A C7A C2A 119.9(6) . . ?
N1A C8A C4A 113.1(5) . . ?
N1A C10A C11A 111.6(6) . . ?
N2A C11A C10A 110.5(6) . . ?
N2A C13A C14A 112.1(6) . . ?
C19A C14A C15A 118.8(6) . . ?
C19A C14A C13A 124.1(6) . . ?
C15A C14A C13A 116.9(6) . . ?
O3A C15A C14A 118.4(6) . . ?
O3A C15A C16A 121.4(6) . . ?
C14A C15A C16A 120.2(6) . . ?
C17A C16A C15A 118.8(6) . . ?
C17A C16A C20A 119.3(7) . . ?
C15A C16A C20A 121.9(6) . . ?
C18A C17A C16A 120.6(7) . . ?
C17A C18A C19A 120.8(7) . . ?
C17A C18A Br2A 118.5(5) . . ?
C19A C18A Br2A 120.7(5) . . ?
C18A C19A C14A 120.7(6) . . ?
O4A C20A C16A 126.1(7) . . ?
C8A N1A C10A 109.2(5) . . ?
C8A N1A C9A 109.1(6) . . ?
C10A N1A C9A 108.8(6) . . ?
C8A N1A Zn1 110.4(4) . . ?
C10A N1A Zn1 105.6(4) . . ?
C9A N1A Zn1 113.7(5) . . ?
C12A N2A C11A 111.8(6) . . ?
C12A N2A C13A 108.7(6) . . ?
C11A N2A C13A 109.0(5) . . ?
C12A N2A Zn1 111.8(4) . . ?
C11A N2A Zn1 101.0(4) . . ?
C13A N2A Zn1 114.3(4) . . ?
C1A O1A Dy1 130.7(4) . . ?
C3A O2A Zn1 120.4(4) . . ?
C3A O2A Dy1 130.1(4) . . ?
Zn1 O2A Dy1 108.23(19) . . ?
C15A O3A Zn1 117.6(4) . . ?
C15A O3A Dy1 129.5(4) . . ?
Zn1 O3A Dy1 111.5(2) . . ?
C20A O4A Dy1 130.2(5) . . ?
O1B C1B C2B 126.5(7) . . ?
C3B C2B C7B 120.2(7) . . ?
C3B C2B C1B 122.2(7) . . ?
C7B C2B C1B 117.6(7) . . ?
O2B C3B C2B 123.2(6) . . ?
O2B C3B C4B 117.3(6) . . ?
C2B C3B C4B 119.5(6) . . ?
C5B C4B C3B 119.0(7) . . ?
C5B C4B C8B 123.2(7) . . ?
C3B C4B C8B 117.8(6) . . ?
C4B C5B C6B 120.1(7) . . ?
C7B C6B C5B 121.2(7) . . ?
C7B C6B Br1B 120.4(6) . . ?
C5B C6B Br1B 118.4(6) . . ?
C6B C7B C2B 119.8(7) . . ?
C4B C8B N1B 113.0(5) . . ?
N1B C10B C11B 110.6(5) . . ?
N2B C11B C10B 111.0(5) . . ?
N2B C13B C14B 111.5(5) . . ?
C19B C14B C15B 119.5(6) . . ?
C19B C14B C13B 121.7(6) . . ?
C15B C14B C13B 118.8(6) . . ?
O3B C15B C16B 122.8(6) . . ?
O3B C15B C14B 118.1(6) . . ?
C16B C15B C14B 119.1(6) . . ?
C17B C16B C15B 120.2(6) . . ?
C17B C16B C20B 117.6(6) . . ?
C15B C16B C20B 122.2(6) . . ?
C18B C17B C16B 119.4(6) . . ?
C17B C18B C19B 121.1(6) . . ?
C17B C18B Br2B 119.4(5) . . ?
C19B C18B Br2B 119.3(5) . . ?
C14B C19B C18B 120.6(6) . . ?
O4B C20B C16B 126.7(6) . . ?
C10B N1B C9B 111.2(5) . . ?
C10B N1B C8B 108.8(5) . . ?
C9B N1B C8B 108.5(6) . . ?
C10B N1B Zn2 102.7(4) . . ?
C9B N1B Zn2 110.4(4) . . ?
C8B N1B Zn2 115.2(4) . . ?
C12B N2B C13B 108.7(5) . . ?
C12B N2B C11B 108.7(5) . . ?
C13B N2B C11B 109.4(5) . . ?
C12B N2B Zn2 114.4(4) . . ?
C13B N2B Zn2 109.3(4) . . ?
C11B N2B Zn2 106.3(4) . . ?
C1B O1B Dy1 133.4(5) . . ?
C3B O2B Zn2 114.1(4) . . ?
C3B O2B Dy1 134.8(4) . . ?
Zn2 O2B Dy1 106.59(19) . . ?
C15B O3B Zn2 118.7(4) . . ?
C15B O3B Dy1 129.3(4) . . ?
Zn2 O3B Dy1 109.3(2) . . ?
C20B O4B Dy1 129.5(4) . . ?
O3C N1C O2C 112(2) . . ?
O3C N1C O1C 138.9(16) . . ?
O2C N1C O1C 108.2(19) . . ?

_refine_diff_density_max         2.139
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.199

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1524071'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H44 Br4 Dy I3 N4 O12 Zn2'
_chemical_formula_weight         1778.38

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'
Zn Zn 0.2839 1.4301 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.9193(3)
_cell_length_b                   25.4989(3)
_cell_length_c                   15.6761(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.881(2)
_cell_angle_gamma                90
_cell_volume                     5319.21(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21459
_cell_measurement_theta_min      1.7340
_cell_measurement_theta_max      28.1680

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_F_000             3356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    7.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46460
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.597
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12209
_reflns_number_gt                10629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+89.6879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12209
_refine_ls_number_parameters     609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.48196(6) 0.66606(3) 0.24889(6) 0.01592(16) Uani 1 1 d . . . . .
Zn1B Zn 0.01657(6) 0.77796(3) 0.05882(5) 0.01215(15) Uani 1 1 d . . . . .
Br1A Br 0.18189(6) 0.49950(3) 0.38380(6) 0.02598(17) Uani 1 1 d . . . . .
Br1B Br -0.01811(6) 0.51750(3) -0.12378(5) 0.02231(16) Uani 1 1 d . . . . .
Br2A Br 0.77721(5) 0.88947(3) 0.25595(6) 0.02209(16) Uani 1 1 d . . . . .
Br2B Br 0.11739(8) 1.05191(3) 0.13522(7) 0.0373(2) Uani 1 1 d . . . . .
Dy1 Dy 0.28035(2) 0.75814(2) 0.17127(2) 0.01275(8) Uani 1 1 d . . . . .
I1A I 0.58474(4) 0.68126(2) 0.42866(4) 0.02820(12) Uani 1 1 d . . . . .
I1B I -0.02177(4) 0.81009(2) -0.10961(3) 0.01831(10) Uani 1 1 d . . . . .
I1C I 0.29399(5) 0.43417(2) -0.00919(5) 0.03924(15) Uani 1 1 d . . . . .
C1A C 0.2296(5) 0.6990(3) 0.3334(5) 0.0190(14) Uani 1 1 d . . . . .
H1A H 0.2052 0.7019 0.3783 0.023 Uiso 1 1 calc R U . . .
C2A C 0.2422(5) 0.6462(3) 0.3055(5) 0.0162(13) Uani 1 1 d . . . . .
C3A C 0.2911(5) 0.6346(3) 0.2495(5) 0.0153(13) Uani 1 1 d . . . . .
C4A C 0.3044(5) 0.5813(3) 0.2320(5) 0.0162(13) Uani 1 1 d . . . . .
C5A C 0.2700(5) 0.5416(3) 0.2702(5) 0.0196(14) Uani 1 1 d . . . . .
H5A H 0.2792 0.5067 0.2588 0.024 Uiso 1 1 calc R U . . .
C6A C 0.2212(5) 0.5541(3) 0.3259(5) 0.0195(14) Uani 1 1 d . . . . .
C7A C 0.2059(5) 0.6052(3) 0.3425(5) 0.0173(14) Uani 1 1 d . . . . .
H7A H 0.1718 0.6131 0.3781 0.021 Uiso 1 1 calc R U . . .
C8A C 0.3565(5) 0.5688(3) 0.1715(5) 0.0185(14) Uani 1 1 d . . . . .
H8A1 H 0.3492 0.5317 0.1565 0.022 Uiso 1 1 calc R U . . .
H8A2 H 0.3237 0.5880 0.1117 0.022 Uiso 1 1 calc R U . . .
C9A C 0.5169(6) 0.5485(3) 0.3029(6) 0.0279(17) Uani 1 1 d . . . . .
H9A1 H 0.5109 0.5126 0.2824 0.042 Uiso 1 1 calc R U . . .
H9A2 H 0.4862 0.5527 0.3447 0.042 Uiso 1 1 calc R U . . .
H9A3 H 0.5866 0.5578 0.3363 0.042 Uiso 1 1 calc R U . . .
C10A C 0.5104(6) 0.5731(3) 0.1518(6) 0.0256(16) Uani 1 1 d . . . . .
H10A H 0.4717 0.5461 0.1063 0.031 Uiso 1 1 calc R U . . .
H10B H 0.5787 0.5604 0.1873 0.031 Uiso 1 1 calc R U . . .
C11A C 0.5105(6) 0.6225(3) 0.0981(6) 0.0222(15) Uani 1 1 d . . . . .
H11A H 0.5444 0.6157 0.0590 0.027 Uiso 1 1 calc R U . . .
H11B H 0.4419 0.6327 0.0561 0.027 Uiso 1 1 calc R U . . .
C12A C 0.6706(5) 0.6546(3) 0.2256(6) 0.0253(16) Uani 1 1 d . . . . .
H12A H 0.7003 0.6453 0.1846 0.038 Uiso 1 1 calc R U . . .
H12B H 0.6780 0.6259 0.2680 0.038 Uiso 1 1 calc R U . . .
H12C H 0.7037 0.6851 0.2623 0.038 Uiso 1 1 calc R U . . .
C13A C 0.5529(6) 0.7148(3) 0.1112(5) 0.0205(15) Uani 1 1 d . . . . .
H13A H 0.4846 0.7176 0.0607 0.025 Uiso 1 1 calc R U . . .
H13B H 0.5974 0.7127 0.0815 0.025 Uiso 1 1 calc R U . . .
C14A C 0.5780(5) 0.7634(3) 0.1728(5) 0.0190(14) Uani 1 1 d . . . . .
C15A C 0.5137(5) 0.7759(3) 0.2131(5) 0.0161(13) Uani 1 1 d . . . . .
C16A C 0.5307(5) 0.8223(3) 0.2688(5) 0.0182(14) Uani 1 1 d . . . . .
C17A C 0.6111(5) 0.8555(3) 0.2818(5) 0.0192(14) Uani 1 1 d . . . . .
H17A H 0.6234 0.8858 0.3185 0.023 Uiso 1 1 calc R U . . .
C18A C 0.6717(5) 0.8427(3) 0.2398(5) 0.0180(14) Uani 1 1 d . . . . .
C19A C 0.6561(5) 0.7972(3) 0.1859(5) 0.0174(14) Uani 1 1 d . . . . .
H19A H 0.6983 0.7894 0.1585 0.021 Uiso 1 1 calc R U . . .
C20A C 0.4686(6) 0.8367(3) 0.3137(5) 0.0222(15) Uani 1 1 d . . . . .
H20A H 0.4943 0.8618 0.3620 0.027 Uiso 1 1 calc R U . . .
N1A N 0.4664(5) 0.5826(2) 0.2195(5) 0.0192(12) Uani 1 1 d . . . . .
N2A N 0.5628(4) 0.6660(2) 0.1668(5) 0.0190(12) Uani 1 1 d . . . . .
O1A O 0.2480(4) 0.74046(19) 0.3037(4) 0.0187(10) Uani 1 1 d . . . . .
O2A O 0.3295(3) 0.67168(18) 0.2161(3) 0.0137(9) Uani 1 1 d . . . . .
O3A O 0.4402(4) 0.74329(19) 0.2009(4) 0.0173(10) Uani 1 1 d . . . . .
O4A O 0.3844(4) 0.8190(2) 0.2942(4) 0.0203(11) Uani 1 1 d . . . . .
C1B C 0.2193(5) 0.6819(3) -0.0176(5) 0.0181(14) Uani 1 1 d . . . . .
H1B H 0.2382 0.6681 -0.0620 0.022 Uiso 1 1 calc R U . . .
C2B C 0.1416(5) 0.6540(3) -0.0057(5) 0.0158(13) Uani 1 1 d . . . . .
C3B C 0.0936(5) 0.6748(3) 0.0471(5) 0.0141(13) Uani 1 1 d . . . . .
C4B C 0.0117(5) 0.6473(3) 0.0474(5) 0.0149(13) Uani 1 1 d . . . . .
C5B C -0.0212(5) 0.6006(3) -0.0031(5) 0.0173(14) Uani 1 1 d . . . . .
H5B H -0.0761 0.5829 -0.0040 0.021 Uiso 1 1 calc R U . . .
C6B C 0.0297(5) 0.5805(3) -0.0525(5) 0.0180(14) Uani 1 1 d . . . . .
C7B C 0.1082(5) 0.6062(3) -0.0551(5) 0.0166(14) Uani 1 1 d . . . . .
H7B H 0.1398 0.5923 -0.0894 0.020 Uiso 1 1 calc R U . . .
C8B C -0.0425(5) 0.6710(3) 0.0985(5) 0.0158(13) Uani 1 1 d . . . . .
H8B1 H -0.0914 0.6460 0.0988 0.019 Uiso 1 1 calc R U . . .
H8B2 H 0.0053 0.6780 0.1644 0.019 Uiso 1 1 calc R U . . .
C9B C -0.1728(5) 0.7091(3) -0.0465(5) 0.0176(14) Uani 1 1 d . . . . .
H9B1 H -0.2190 0.6834 -0.0445 0.026 Uiso 1 1 calc R U . . .
H9B2 H -0.1410 0.6957 -0.0832 0.026 Uiso 1 1 calc R U . . .
H9B3 H -0.2087 0.7406 -0.0757 0.026 Uiso 1 1 calc R U . . .
C10B C -0.1451(5) 0.7430(3) 0.1078(5) 0.0161(13) Uani 1 1 d . . . . .
H10C H -0.1608 0.7151 0.1409 0.019 Uiso 1 1 calc R U . . .
H10D H -0.2076 0.7597 0.0643 0.019 Uiso 1 1 calc R U . . .
C11B C -0.0769(5) 0.7832(3) 0.1804(5) 0.0164(13) Uani 1 1 d . . . . .
H11C H -0.1130 0.7998 0.2113 0.020 Uiso 1 1 calc R U . . .
H11D H -0.0188 0.7655 0.2293 0.020 Uiso 1 1 calc R U . . .
C12B C -0.1286(5) 0.8558(3) 0.0651(5) 0.0175(14) Uani 1 1 d . . . . .
H12D H -0.1724 0.8343 0.0126 0.026 Uiso 1 1 calc R U . . .
H12E H -0.1034 0.8841 0.0416 0.026 Uiso 1 1 calc R U . . .
H12F H -0.1652 0.8698 0.0970 0.026 Uiso 1 1 calc R U . . .
C13B C 0.0304(5) 0.8584(3) 0.2105(5) 0.0160(13) Uani 1 1 d . . . . .
H13C H 0.0777 0.8368 0.2621 0.019 Uiso 1 1 calc R U . . .
H13D H -0.0054 0.8799 0.2360 0.019 Uiso 1 1 calc R U . . .
C14B C 0.0872(5) 0.8933(3) 0.1746(5) 0.0167(13) Uani 1 1 d . . . . .
C15B C 0.1527(5) 0.8686(3) 0.1451(5) 0.0138(13) Uani 1 1 d . . . . .
C16B C 0.2118(6) 0.9001(3) 0.1143(5) 0.0185(14) Uani 1 1 d . . . . .
C17B C 0.2019(6) 0.9553(3) 0.1122(5) 0.0242(16) Uani 1 1 d . . . . .
H17B H 0.2394 0.9762 0.0917 0.029 Uiso 1 1 calc R U . . .
C18B C 0.1358(6) 0.9778(3) 0.1410(5) 0.0223(15) Uani 1 1 d . . . . .
C19B C 0.0793(6) 0.9474(3) 0.1731(5) 0.0212(15) Uani 1 1 d . . . . .
H19B H 0.0363 0.9635 0.1934 0.025 Uiso 1 1 calc R U . . .
C20B C 0.2813(6) 0.8776(3) 0.0832(5) 0.0216(15) Uani 1 1 d . . . . .
H20B H 0.3109 0.9007 0.0576 0.026 Uiso 1 1 calc R U . . .
N1B N -0.0949(4) 0.7207(2) 0.0528(4) 0.0142(11) Uani 1 1 d . . . . .
N2B N -0.0429(4) 0.8237(2) 0.1337(4) 0.0146(11) Uani 1 1 d . . . . .
O1B O 0.2635(4) 0.7220(2) 0.0243(4) 0.0193(10) Uani 1 1 d . . . . .
O2B O 0.1227(3) 0.71949(18) 0.0954(3) 0.0146(9) Uani 1 1 d . . . . .
O3B O 0.1570(3) 0.81696(18) 0.1454(3) 0.0147(9) Uani 1 1 d . . . . .
O4B O 0.3051(4) 0.8317(2) 0.0870(4) 0.0205(11) Uani 1 1 d . . . . .
O1M O 0.3008(5) 0.5623(3) -0.0681(5) 0.0390(15) Uani 1 1 d . . . . .
C1M C 0.3465(5) 0.5557(2) -0.1175(5) 0.0149(13) Uani 1 1 d . . . . .
H1M1 H 0.3460 0.5878 -0.1496 0.022 Uiso 1 1 calc R U . . .
H1M2 H 0.3139 0.5287 -0.1639 0.022 Uiso 1 1 calc R U . . .
H1M3 H 0.4147 0.5456 -0.0767 0.022 Uiso 1 1 calc R U . . .
O1W O 0.4819(12) 0.9226(7) 0.0394(13) 0.140(7) Uani 1 1 d . . . . .
O2W O 0.5691(12) 0.5524(8) 0.5460(12) 0.150(6) Uani 1 1 d . . . . .
O3W O 0.5701(12) 0.4578(7) 0.4519(15) 0.152(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A O2A 2.098(5) . ?
Zn1A O3A 2.100(5) . ?
Zn1A N2A 2.124(6) . ?
Zn1A N1A 2.169(6) . ?
Zn1A I1A 2.5564(10) . ?
Zn1A Dy1 3.5679(8) . ?
Zn1B O2B 2.058(5) . ?
Zn1B N2B 2.115(6) . ?
Zn1B O3B 2.156(5) . ?
Zn1B N1B 2.182(6) . ?
Zn1B I1B 2.5698(9) . ?
Zn1B Dy1 3.5465(8) . ?
Br1A C6A 1.895(7) . ?
Br1B C6B 1.901(7) . ?
Br2A C18A 1.898(7) . ?
Br2B C18B 1.905(7) . ?
Dy1 O3A 2.246(5) . ?
Dy1 O3B 2.264(5) . ?
Dy1 O2B 2.322(5) . ?
Dy1 O2A 2.329(5) . ?
Dy1 O1A 2.378(5) . ?
Dy1 O1B 2.387(5) . ?
Dy1 O4A 2.414(5) . ?
Dy1 O4B 2.416(5) . ?
C1A O1A 1.234(9) . ?
C1A C2A 1.455(10) . ?
C2A C3A 1.403(10) . ?
C2A C7A 1.416(10) . ?
C3A O2A 1.330(8) . ?
C3A C4A 1.418(9) . ?
C4A C5A 1.387(10) . ?
C4A C8A 1.508(10) . ?
C5A C6A 1.402(10) . ?
C6A C7A 1.369(10) . ?
C8A N1A 1.505(9) . ?
C9A N1A 1.463(10) . ?
C10A N1A 1.498(10) . ?
C10A C11A 1.516(11) . ?
C11A N2A 1.498(9) . ?
C12A N2A 1.477(9) . ?
C13A N2A 1.488(9) . ?
C13A C14A 1.511(10) . ?
C14A C19A 1.389(10) . ?
C14A C15A 1.402(10) . ?
C15A O3A 1.320(8) . ?
C15A C16A 1.424(10) . ?
C16A C17A 1.405(10) . ?
C16A C20A 1.442(10) . ?
C17A C18A 1.376(10) . ?
C18A C19A 1.391(10) . ?
C20A O4A 1.236(9) . ?
C1B O1B 1.232(9) . ?
C1B C2B 1.443(10) . ?
C2B C7B 1.409(9) . ?
C2B C3B 1.419(10) . ?
C3B O2B 1.328(8) . ?
C3B C4B 1.411(10) . ?
C4B C5B 1.393(10) . ?
C4B C8B 1.498(9) . ?
C5B C6B 1.404(10) . ?
C6B C7B 1.359(10) . ?
C8B N1B 1.492(8) . ?
C9B N1B 1.492(9) . ?
C10B N1B 1.488(8) . ?
C10B C11B 1.527(9) . ?
C11B N2B 1.482(9) . ?
C12B N2B 1.489(9) . ?
C13B N2B 1.495(8) . ?
C13B C14B 1.503(10) . ?
C14B C19B 1.384(10) . ?
C14B C15B 1.406(10) . ?
C15B O3B 1.318(8) . ?
C15B C16B 1.429(10) . ?
C16B C17B 1.414(10) . ?
C16B C20B 1.449(11) . ?
C17B C18B 1.381(12) . ?
C18B C19B 1.396(11) . ?
C20B O4B 1.215(9) . ?
O1M C1M 1.253(10) . ?
O1W O3W 1.23(2) 2_655 ?
O1W O2W 1.41(2) 4_575 ?
O2W O1W 1.41(2) 4_576 ?
O3W O1W 1.23(2) 2_645 ?

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
O2A Zn1A O3A 74.62(18) . . ?
O2A Zn1A N2A 134.5(2) . . ?
O3A Zn1A N2A 86.6(2) . . ?
O2A Zn1A N1A 90.9(2) . . ?
O3A Zn1A N1A 149.2(2) . . ?
N2A Zn1A N1A 84.6(2) . . ?
O2A Zn1A I1A 107.67(13) . . ?
O3A Zn1A I1A 100.71(14) . . ?
N2A Zn1A I1A 116.47(17) . . ?
N1A Zn1A I1A 109.65(17) . . ?
O2A Zn1A Dy1 38.56(12) . . ?
O3A Zn1A Dy1 36.17(13) . . ?
N2A Zn1A Dy1 114.55(17) . . ?
N1A Zn1A Dy1 125.52(16) . . ?
I1A Zn1A Dy1 105.62(3) . . ?
O2B Zn1B N2B 135.1(2) . . ?
O2B Zn1B O3B 75.69(18) . . ?
N2B Zn1B O3B 85.9(2) . . ?
O2B Zn1B N1B 90.2(2) . . ?
N2B Zn1B N1B 83.7(2) . . ?
O3B Zn1B N1B 147.2(2) . . ?
O2B Zn1B I1B 107.62(14) . . ?
N2B Zn1B I1B 116.13(16) . . ?
O3B Zn1B I1B 101.60(13) . . ?
N1B Zn1B I1B 110.93(15) . . ?
O2B Zn1B Dy1 38.51(13) . . ?
N2B Zn1B Dy1 116.92(15) . . ?
O3B Zn1B Dy1 37.70(12) . . ?
N1B Zn1B Dy1 125.38(15) . . ?
I1B Zn1B Dy1 103.74(3) . . ?
O3A Dy1 O3B 148.18(17) . . ?
O3A Dy1 O2B 140.31(17) . . ?
O3B Dy1 O2B 68.66(16) . . ?
O3A Dy1 O2A 67.55(17) . . ?
O3B Dy1 O2A 143.19(17) . . ?
O2B Dy1 O2A 81.99(16) . . ?
O3A Dy1 O1A 113.79(18) . . ?
O3B Dy1 O1A 79.20(17) . . ?
O2B Dy1 O1A 78.95(17) . . ?
O2A Dy1 O1A 73.61(16) . . ?
O3A Dy1 O1B 76.87(18) . . ?
O3B Dy1 O1B 111.13(17) . . ?
O2B Dy1 O1B 72.64(17) . . ?
O2A Dy1 O1B 78.88(17) . . ?
O1A Dy1 O1B 142.70(17) . . ?
O3A Dy1 O4A 72.79(17) . . ?
O3B Dy1 O4A 83.93(17) . . ?
O2B Dy1 O4A 144.96(17) . . ?
O2A Dy1 O4A 111.51(17) . . ?
O1A Dy1 O4A 74.67(17) . . ?
O1B Dy1 O4A 140.17(17) . . ?
O3A Dy1 O4B 80.43(18) . . ?
O3B Dy1 O4B 72.56(17) . . ?
O2B Dy1 O4B 114.77(17) . . ?
O2A Dy1 O4B 142.61(17) . . ?
O1A Dy1 O4B 139.97(17) . . ?
O1B Dy1 O4B 75.37(17) . . ?
O4A Dy1 O4B 74.66(18) . . ?
O3A Dy1 Zn1B 164.29(13) . . ?
O3B Dy1 Zn1B 35.62(12) . . ?
O2B Dy1 Zn1B 33.50(11) . . ?
O2A Dy1 Zn1B 114.33(12) . . ?
O1A Dy1 Zn1B 80.98(12) . . ?
O1B Dy1 Zn1B 88.08(12) . . ?
O4A Dy1 Zn1B 118.27(12) . . ?
O4B Dy1 Zn1B 91.54(12) . . ?
O3A Dy1 Zn1A 33.49(13) . . ?
O3B Dy1 Zn1A 171.36(12) . . ?
O2B Dy1 Zn1A 113.46(11) . . ?
O2A Dy1 Zn1A 34.15(12) . . ?
O1A Dy1 Zn1A 92.88(12) . . ?
O1B Dy1 Zn1A 77.28(12) . . ?
O4A Dy1 Zn1A 90.70(12) . . ?
O4B Dy1 Zn1A 112.57(12) . . ?
Zn1B Dy1 Zn1A 146.95(2) . . ?
O1A C1A C2A 126.7(7) . . ?
C3A C2A C7A 120.3(6) . . ?
C3A C2A C1A 123.9(6) . . ?
C7A C2A C1A 115.7(6) . . ?
O2A C3A C2A 122.4(6) . . ?
O2A C3A C4A 118.9(6) . . ?
C2A C3A C4A 118.7(6) . . ?
C5A C4A C3A 120.3(7) . . ?
C5A C4A C8A 121.0(6) . . ?
C3A C4A C8A 118.7(6) . . ?
C4A C5A C6A 120.0(7) . . ?
C7A C6A C5A 120.9(7) . . ?
C7A C6A Br1A 119.6(6) . . ?
C5A C6A Br1A 119.4(5) . . ?
C6A C7A C2A 119.7(7) . . ?
N1A C8A C4A 113.1(6) . . ?
N1A C10A C11A 111.7(6) . . ?
N2A C11A C10A 110.3(6) . . ?
N2A C13A C14A 112.3(6) . . ?
C19A C14A C15A 119.4(7) . . ?
C19A C14A C13A 123.5(7) . . ?
C15A C14A C13A 116.9(6) . . ?
O3A C15A C14A 119.0(6) . . ?
O3A C15A C16A 121.3(6) . . ?
C14A C15A C16A 119.8(6) . . ?
C17A C16A C15A 119.5(7) . . ?
C17A C16A C20A 118.1(7) . . ?
C15A C16A C20A 122.3(7) . . ?
C18A C17A C16A 119.4(7) . . ?
C17A C18A C19A 121.5(7) . . ?
C17A C18A Br2A 118.1(6) . . ?
C19A C18A Br2A 120.4(5) . . ?
C14A C19A C18A 120.4(7) . . ?
O4A C20A C16A 126.3(7) . . ?
C9A N1A C10A 108.9(6) . . ?
C9A N1A C8A 108.2(6) . . ?
C10A N1A C8A 109.6(6) . . ?
C9A N1A Zn1A 115.5(5) . . ?
C10A N1A Zn1A 105.7(4) . . ?
C8A N1A Zn1A 108.8(4) . . ?
C12A N2A C13A 108.8(6) . . ?
C12A N2A C11A 111.6(6) . . ?
C13A N2A C11A 108.5(6) . . ?
C12A N2A Zn1A 112.3(5) . . ?
C13A N2A Zn1A 115.0(4) . . ?
C11A N2A Zn1A 100.5(4) . . ?
C1A O1A Dy1 131.2(5) . . ?
C3A O2A Zn1A 117.9(4) . . ?
C3A O2A Dy1 131.2(4) . . ?
Zn1A O2A Dy1 107.29(19) . . ?
C15A O3A Zn1A 116.5(4) . . ?
C15A O3A Dy1 131.2(4) . . ?
Zn1A O3A Dy1 110.3(2) . . ?
C20A O4A Dy1 130.3(5) . . ?
O1B C1B C2B 127.5(7) . . ?
C7B C2B C3B 119.8(6) . . ?
C7B C2B C1B 117.4(6) . . ?
C3B C2B C1B 122.5(6) . . ?
O2B C3B C4B 118.9(6) . . ?
O2B C3B C2B 122.2(6) . . ?
C4B C3B C2B 118.9(6) . . ?
C5B C4B C3B 120.4(6) . . ?
C5B C4B C8B 120.8(6) . . ?
C3B C4B C8B 118.7(6) . . ?
C4B C5B C6B 119.2(6) . . ?
C7B C6B C5B 121.9(6) . . ?
C7B C6B Br1B 119.4(5) . . ?
C5B C6B Br1B 118.7(5) . . ?
C6B C7B C2B 119.8(6) . . ?
N1B C8B C4B 112.2(6) . . ?
N1B C10B C11B 110.4(5) . . ?
N2B C11B C10B 111.2(6) . . ?
N2B C13B C14B 112.4(5) . . ?
C19B C14B C15B 120.5(7) . . ?
C19B C14B C13B 122.6(7) . . ?
C15B C14B C13B 116.8(6) . . ?
O3B C15B C14B 119.1(6) . . ?
O3B C15B C16B 121.7(6) . . ?
C14B C15B C16B 119.1(6) . . ?
C17B C16B C15B 119.5(7) . . ?
C17B C16B C20B 118.1(7) . . ?
C15B C16B C20B 122.4(6) . . ?
C18B C17B C16B 119.3(7) . . ?
C17B C18B C19B 121.6(7) . . ?
C17B C18B Br2B 120.4(6) . . ?
C19B C18B Br2B 118.0(6) . . ?
C14B C19B C18B 119.9(7) . . ?
O4B C20B C16B 127.0(7) . . ?
C10B N1B C8B 109.7(5) . . ?
C10B N1B C9B 108.8(5) . . ?
C8B N1B C9B 108.9(5) . . ?
C10B N1B Zn1B 107.0(4) . . ?
C8B N1B Zn1B 108.9(4) . . ?
C9B N1B Zn1B 113.4(4) . . ?
C11B N2B C12B 111.5(5) . . ?
C11B N2B C13B 107.7(5) . . ?
C12B N2B C13B 109.4(5) . . ?
C11B N2B Zn1B 102.3(4) . . ?
C12B N2B Zn1B 109.9(4) . . ?
C13B N2B Zn1B 115.8(4) . . ?
C1B O1B Dy1 129.2(5) . . ?
C3B O2B Zn1B 116.8(4) . . ?
C3B O2B Dy1 130.6(4) . . ?
Zn1B O2B Dy1 107.99(19) . . ?
C15B O3B Zn1B 115.3(4) . . ?
C15B O3B Dy1 134.1(4) . . ?
Zn1B O3B Dy1 106.68(19) . . ?
C20B O4B Dy1 131.3(5) . . ?
O3W O1W O2W 105.5(18) 2_655 4_575 ?

_refine_diff_density_max         2.041
_refine_diff_density_min         -4.678
_refine_diff_density_rms         0.226

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1524069'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Br9 Dy N4 O12 Zn3'
_chemical_formula_weight         1882.67

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'
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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.6756(11)
_cell_length_b                   13.0146(9)
_cell_length_c                   30.607(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.627(2)
_cell_angle_gamma                90
_cell_volume                     5834.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.4345
_cell_measurement_theta_max      28.564

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_F_000             3596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.705
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0559
_exptl_absorpt_correction_T_max  0.1710
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165815
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         28.614
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14924
_reflns_number_gt                12409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_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)+(0.0511P)²+72.0058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14924
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67705(5) 0.74343(5) 0.45324(2) 0.01773(14) Uani 1 1 d . . . . .
Zn2 Zn 0.81441(5) 1.23763(5) 0.43009(2) 0.01723(14) Uani 1 1 d . . . . .
Zn3 Zn 0.38128(6) 0.74688(8) 0.25898(4) 0.0407(2) Uani 1 1 d . . . . .
Br1A Br 0.90545(7) 0.82824(8) 0.25232(2) 0.0498(2) Uani 1 1 d . . . . .
Br2A Br 0.55407(6) 0.72961(11) 0.67540(3) 0.0716(4) Uani 1 1 d . . . . .
Br3A Br 0.78422(4) 0.62626(5) 0.48507(2) 0.02941(15) Uani 1 1 d . . . . .
Br1B Br 0.56110(7) 0.99615(6) 0.24127(2) 0.0441(2) Uani 1 1 d . . . . .
Br2B Br 0.98499(6) 1.37565(6) 0.64660(2) 0.03853(18) Uani 1 1 d . . . . .
Br3B Br 0.69930(4) 1.35316(5) 0.44833(2) 0.02644(14) Uani 1 1 d . . . . .
Br1C Br 0.37281(8) 0.84263(9) 0.32476(3) 0.0580(3) Uani 1 1 d . . . . .
Br2C Br 0.51228(6) 0.63841(7) 0.25914(3) 0.04236(19) Uani 1 1 d . . . . .
Br3C Br 0.34688(6) 0.83375(8) 0.19268(3) 0.0519(2) Uani 1 1 d . . . . .
Dy1 Dy 0.75461(2) 0.99843(2) 0.47785(2) 0.01359(7) Uani 1 1 d . . . . .
C1A C 0.9273(4) 0.9305(5) 0.4196(2) 0.0207(12) Uani 1 1 d . . . . .
H1A H 0.9890 0.9375 0.4149 0.025 Uiso 1 1 calc R U . . .
C2A C 0.8683(4) 0.8895(4) 0.38311(19) 0.0196(11) Uani 1 1 d . . . . .
C3A C 0.7778(4) 0.8576(4) 0.38863(18) 0.0170(11) Uani 1 1 d . . . . .
C4A C 0.7276(4) 0.8133(4) 0.35205(19) 0.0198(11) Uani 1 1 d . . . . .
C5A C 0.7670(5) 0.8064(5) 0.3123(2) 0.0253(13) Uani 1 1 d . . . . .
H5A H 0.7336 0.7790 0.2882 0.030 Uiso 1 1 calc R U . . .
C6A C 0.8556(5) 0.8399(5) 0.3079(2) 0.0279(14) Uani 1 1 d . . . . .
C7A C 0.9072(5) 0.8795(5) 0.3426(2) 0.0243(13) Uani 1 1 d . . . . .
H7A H 0.9672 0.8995 0.3395 0.029 Uiso 1 1 calc R U . . .
C8A C 0.6327(4) 0.7751(5) 0.3570(2) 0.0216(12) Uani 1 1 d . . . . .
H8A1 H 0.6063 0.7530 0.3287 0.026 Uiso 1 1 calc R U . . .
H8A2 H 0.5956 0.8309 0.3672 0.026 Uiso 1 1 calc R U . . .
C9A C 0.6837(5) 0.5998(5) 0.3729(2) 0.0280(14) Uani 1 1 d . . . . .
H9A1 H 0.6824 0.5442 0.3935 0.042 Uiso 1 1 calc R U . . .
H9A2 H 0.7457 0.6208 0.3700 0.042 Uiso 1 1 calc R U . . .
H9A3 H 0.6573 0.5776 0.3450 0.042 Uiso 1 1 calc R U . . .
C10A C 0.5339(5) 0.6566(5) 0.3926(2) 0.0275(14) Uani 1 1 d . . . . .
H10A H 0.5314 0.5842 0.4001 0.033 Uiso 1 1 calc R U . . .
H10B H 0.5003 0.6660 0.3645 0.033 Uiso 1 1 calc R U . . .
C11A C 0.4887(4) 0.7187(5) 0.4270(2) 0.0245(13) Uani 1 1 d . . . . .
H11A H 0.4839 0.7899 0.4178 0.029 Uiso 1 1 calc R U . . .
H11B H 0.4276 0.6928 0.4303 0.029 Uiso 1 1 calc R U . . .
C12A C 0.5371(5) 0.6069(5) 0.4875(2) 0.0261(13) Uani 1 1 d . . . . .
H12A H 0.5678 0.6040 0.5161 0.039 Uiso 1 1 calc R U . . .
H12B H 0.5655 0.5598 0.4684 0.039 Uiso 1 1 calc R U . . .
H12C H 0.4741 0.5885 0.4894 0.039 Uiso 1 1 calc R U . . .
C13A C 0.5046(4) 0.7854(5) 0.5014(2) 0.0222(12) Uani 1 1 d . . . . .
H13A H 0.4443 0.7625 0.5083 0.027 Uiso 1 1 calc R U . . .
H13B H 0.4985 0.8528 0.4880 0.027 Uiso 1 1 calc R U . . .
C14A C 0.5652(4) 0.7928(5) 0.5431(2) 0.0209(12) Uani 1 1 d . . . . .
C15A C 0.6520(4) 0.8363(4) 0.54042(19) 0.0190(11) Uani 1 1 d . . . . .
C16A C 0.7094(4) 0.8493(5) 0.5787(2) 0.0215(12) Uani 1 1 d . . . . .
C17A C 0.6802(5) 0.8157(6) 0.6194(2) 0.0325(16) Uani 1 1 d . . . . .
H17A H 0.7181 0.8224 0.6447 0.039 Uiso 1 1 calc R U . . .
C18A C 0.5952(5) 0.7730(7) 0.6210(2) 0.0355(18) Uani 1 1 d . . . . .
C19A C 0.5372(5) 0.7613(6) 0.5834(2) 0.0297(15) Uani 1 1 d . . . . .
H19A H 0.4796 0.7323 0.5853 0.036 Uiso 1 1 calc R U . . .
C20A C 0.7997(4) 0.8941(5) 0.5778(2) 0.0231(12) Uani 1 1 d . . . . .
H20A H 0.8376 0.8883 0.6032 0.028 Uiso 1 1 calc R U . . .
N1A N 0.6307(4) 0.6873(4) 0.38873(17) 0.0203(10) Uani 1 1 d . . . . .
N2A N 0.5430(3) 0.7123(4) 0.46991(17) 0.0203(10) Uani 1 1 d . . . . .
O1A O 0.9035(3) 0.9565(3) 0.45560(13) 0.0191(8) Uani 1 1 d . . . . .
O2A O 0.7386(3) 0.8675(3) 0.42581(13) 0.0174(8) Uani 1 1 d . . . . .
O3A O 0.6782(3) 0.8630(3) 0.50165(13) 0.0192(8) Uani 1 1 d . . . . .
O4A O 0.8316(3) 0.9392(3) 0.54655(14) 0.0222(9) Uani 1 1 d . . . . .
C1B C 0.5679(4) 1.0280(5) 0.4122(2) 0.0238(13) Uani 1 1 d . . . . .
H1B H 0.5056 1.0159 0.4074 0.029 Uiso 1 1 calc R U . . .
C2B C 0.6185(5) 1.0469(5) 0.3740(2) 0.0234(13) Uani 1 1 d . . . . .
C3B C 0.7093(4) 1.0839(4) 0.37669(19) 0.0206(12) Uani 1 1 d . . . . .
C4B C 0.7512(5) 1.1074(5) 0.3371(2) 0.0249(13) Uani 1 1 d . . . . .
C5B C 0.7058(6) 1.0814(5) 0.2973(2) 0.0315(16) Uani 1 1 d . . . . .
H5B H 0.7340 1.0925 0.2714 0.038 Uiso 1 1 calc R U . . .
C6B C 0.6184(5) 1.0386(5) 0.2959(2) 0.0285(15) Uani 1 1 d . . . . .
C7B C 0.5734(5) 1.0255(5) 0.3327(2) 0.0270(14) Uani 1 1 d . . . . .
H7B H 0.5132 1.0026 0.3310 0.032 Uiso 1 1 calc R U . . .
C8B C 0.8432(5) 1.1563(5) 0.3399(2) 0.0292(14) Uani 1 1 d . . . . .
H8B1 H 0.8635 1.1651 0.3105 0.035 Uiso 1 1 calc R U . . .
H8B2 H 0.8862 1.1110 0.3557 0.035 Uiso 1 1 calc R U . . .
C9B C 0.7790(5) 1.3274(5) 0.3379(2) 0.0305(15) Uani 1 1 d . . . . .
H9B1 H 0.7799 1.3936 0.3517 0.046 Uiso 1 1 calc R U . . .
H9B2 H 0.7185 1.2991 0.3378 0.046 Uiso 1 1 calc R U . . .
H9B3 H 0.7963 1.3344 0.3083 0.046 Uiso 1 1 calc R U . . .
C10B C 0.9367(5) 1.3022(5) 0.3628(2) 0.0295(14) Uani 1 1 d . . . . .
H10C H 0.9328 1.3766 0.3625 0.035 Uiso 1 1 calc R U . . .
H10D H 0.9657 1.2807 0.3367 0.035 Uiso 1 1 calc R U . . .
C11B C 0.9947(5) 1.2676(5) 0.4033(2) 0.0264(13) Uani 1 1 d . . . . .
H11C H 1.0050 1.1941 0.4017 0.032 Uiso 1 1 calc R U . . .
H11D H 1.0536 1.3015 0.4039 0.032 Uiso 1 1 calc R U . . .
C12B C 0.9504(5) 1.4045(5) 0.4522(2) 0.0294(14) Uani 1 1 d . . . . .
H12D H 1.0123 1.4285 0.4552 0.044 Uiso 1 1 calc R U . . .
H12E H 0.9208 1.4184 0.4786 0.044 Uiso 1 1 calc R U . . .
H12F H 0.9185 1.4393 0.4281 0.044 Uiso 1 1 calc R U . . .
C13B C 0.9988(4) 1.2378(5) 0.4816(2) 0.0218(12) Uani 1 1 d . . . . .
H13C H 1.0593 1.2670 0.4867 0.026 Uiso 1 1 calc R U . . .
H13D H 1.0056 1.1657 0.4744 0.026 Uiso 1 1 calc R U . . .
C14B C 0.9485(4) 1.2469(5) 0.5227(2) 0.0214(12) Uani 1 1 d . . . . .
C15B C 0.8638(4) 1.1956(4) 0.52380(19) 0.0183(11) Uani 1 1 d . . . . .
C16B C 0.8157(4) 1.1987(5) 0.5622(2) 0.0206(12) Uani 1 1 d . . . . .
C17B C 0.8514(4) 1.2551(5) 0.5989(2) 0.0248(13) Uani 1 1 d . . . . .
H17B H 0.8191 1.2597 0.6241 0.030 Uiso 1 1 calc R U . . .
C18B C 0.9343(5) 1.3028(5) 0.5969(2) 0.0246(13) Uani 1 1 d . . . . .
C19B C 0.9829(4) 1.3003(5) 0.5594(2) 0.0257(13) Uani 1 1 d . . . . .
H19B H 1.0385 1.3344 0.5589 0.031 Uiso 1 1 calc R U . . .
C20B C 0.7277(4) 1.1495(5) 0.5646(2) 0.0215(12) Uani 1 1 d . . . . .
H20B H 0.6956 1.1651 0.5890 0.026 Uiso 1 1 calc R U . . .
N1B N 0.8438(4) 1.2583(4) 0.36227(18) 0.0243(11) Uani 1 1 d . . . . .
N2B N 0.9496(4) 1.2919(4) 0.44372(18) 0.0220(10) Uani 1 1 d . . . . .
O1B O 0.5993(3) 1.0264(3) 0.45049(14) 0.0204(8) Uani 1 1 d . . . . .
O2B O 0.7559(3) 1.0977(3) 0.41453(13) 0.0193(8) Uani 1 1 d . . . . .
O3B O 0.8322(3) 1.1465(3) 0.48829(13) 0.0161(8) Uani 1 1 d . . . . .
O4B O 0.6905(3) 1.0891(3) 0.53798(13) 0.0192(8) Uani 1 1 d . . . . .
C1M C 0.2034(12) 0.6254(14) 0.2702(7) 0.135(8) Uani 1 1 d . . . . .
H1M1 H 0.1718 0.6885 0.2749 0.203 Uiso 1 1 calc R U . . .
H1M2 H 0.2044 0.5843 0.2962 0.203 Uiso 1 1 calc R U . . .
H1M3 H 0.1727 0.5885 0.2464 0.203 Uiso 1 1 calc R U . . .
O1M O 0.2799(6) 0.6437(8) 0.2614(6) 0.142(6) Uani 1 1 d . . . . .
C2M C 0.2789(12) 0.4891(13) 0.4022(7) 0.139(9) Uani 1 1 d . . . . .
H2M1 H 0.3025 0.5188 0.3766 0.209 Uiso 1 1 calc R U . . .
H2M2 H 0.2134 0.4877 0.3990 0.209 Uiso 1 1 calc R U . . .
H2M3 H 0.3016 0.4203 0.4060 0.209 Uiso 1 1 calc R U . . .
O2M O 0.3081(8) 0.5511(8) 0.4408(3) 0.092(3) Uani 1 1 d . . . . .
H2M H 0.2647 0.5623 0.4557 0.137 Uiso 1 1 d R U . . .
O1W O 0.8119(13) 1.0365(16) 0.7050(6) 0.257(13) Uani 1 1 d . . . . .
O2W O 0.9336(6) 0.9483(7) 0.6611(3) 0.073(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2A 2.055(4) . ?
Zn1 N2A 2.102(5) . ?
Zn1 O3A 2.148(4) . ?
Zn1 N1A 2.173(5) . ?
Zn1 Br3A 2.3567(10) . ?
Zn1 Dy1 3.5733(7) . ?
Zn2 O2B 2.057(4) . ?
Zn2 N2B 2.122(5) . ?
Zn2 O3B 2.142(4) . ?
Zn2 N1B 2.163(5) . ?
Zn2 Br3B 2.3549(9) . ?
Zn2 Dy1 3.5722(7) . ?
Zn3 O1M 2.009(8) . ?
Zn3 Br3C 2.3496(15) . ?
Zn3 Br1C 2.3778(14) . ?
Zn3 Br2C 2.3849(13) . ?
Br1A C6A 1.900(6) . ?
Br2A C18A 1.893(6) . ?
Br1B C6B 1.906(6) . ?
Br2B C18B 1.902(6) . ?
Dy1 O3A 2.235(4) . ?
Dy1 O3B 2.251(4) . ?
Dy1 O2B 2.330(4) . ?
Dy1 O2A 2.335(4) . ?
Dy1 O1A 2.393(4) . ?
Dy1 O1B 2.405(4) . ?
Dy1 O4B 2.426(4) . ?
Dy1 O4A 2.448(4) . ?
C1A O1A 1.225(7) . ?
C1A C2A 1.469(9) . ?
C2A C7A 1.402(8) . ?
C2A C3A 1.412(9) . ?
C3A O2A 1.313(7) . ?
C3A C4A 1.423(8) . ?
C4A C5A 1.382(8) . ?
C4A C8A 1.497(9) . ?
C5A C6A 1.386(10) . ?
C6A C7A 1.366(9) . ?
C8A N1A 1.499(8) . ?
C9A N1A 1.478(8) . ?
C10A N1A 1.489(8) . ?
C10A C11A 1.514(9) . ?
C11A N2A 1.494(8) . ?
C12A N2A 1.477(8) . ?
C13A N2A 1.491(8) . ?
C13A C14A 1.511(9) . ?
C14A C19A 1.387(9) . ?
C14A C15A 1.401(8) . ?
C15A O3A 1.317(7) . ?
C15A C16A 1.410(9) . ?
C16A C17A 1.411(8) . ?
C16A C20A 1.450(9) . ?
C17A C18A 1.369(10) . ?
C18A C19A 1.396(10) . ?
C20A O4A 1.238(7) . ?
C1B O1B 1.233(8) . ?
C1B C2B 1.445(9) . ?
C2B C3B 1.414(9) . ?
C2B C7B 1.416(8) . ?
C3B O2B 1.319(7) . ?
C3B C4B 1.426(9) . ?
C4B C5B 1.392(9) . ?
C4B C8B 1.490(10) . ?
C5B C6B 1.397(11) . ?
C6B C7B 1.352(10) . ?
C8B N1B 1.494(8) . ?
C9B N1B 1.477(8) . ?
C10B N1B 1.478(9) . ?
C10B C11B 1.526(10) . ?
C11B N2B 1.475(8) . ?
C12B N2B 1.488(8) . ?
C13B N2B 1.502(8) . ?
C13B C14B 1.502(9) . ?
C14B C19B 1.389(9) . ?
C14B C15B 1.414(8) . ?
C15B O3B 1.319(7) . ?
C15B C16B 1.408(8) . ?
C16B C17B 1.416(8) . ?
C16B C20B 1.448(9) . ?
C17B C18B 1.371(10) . ?
C18B C19B 1.390(10) . ?
C20B O4B 1.235(7) . ?
C1M O1M 1.194(17) . ?
C2M O2M 1.471(17) . ?

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
O2A Zn1 N2A 133.88(18) . . ?
O2A Zn1 O3A 74.23(15) . . ?
N2A Zn1 O3A 86.52(18) . . ?
O2A Zn1 N1A 90.75(18) . . ?
N2A Zn1 N1A 84.9(2) . . ?
O3A Zn1 N1A 149.12(18) . . ?
O2A Zn1 Br3A 112.20(12) . . ?
N2A Zn1 Br3A 112.64(14) . . ?
O3A Zn1 Br3A 101.98(12) . . ?
N1A Zn1 Br3A 108.70(14) . . ?
O2A Zn1 Dy1 38.20(11) . . ?
N2A Zn1 Dy1 114.74(14) . . ?
O3A Zn1 Dy1 36.21(11) . . ?
N1A Zn1 Dy1 125.49(14) . . ?
Br3A Zn1 Dy1 108.57(3) . . ?
O2B Zn2 N2B 135.39(19) . . ?
O2B Zn2 O3B 74.30(15) . . ?
N2B Zn2 O3B 87.58(18) . . ?
O2B Zn2 N1B 89.63(18) . . ?
N2B Zn2 N1B 84.6(2) . . ?
O3B Zn2 N1B 147.72(18) . . ?
O2B Zn2 Br3B 108.97(13) . . ?
N2B Zn2 Br3B 114.61(15) . . ?
O3B Zn2 Br3B 102.00(11) . . ?
N1B Zn2 Br3B 109.73(15) . . ?
O2B Zn2 Dy1 38.11(11) . . ?
N2B Zn2 Dy1 117.43(15) . . ?
O3B Zn2 Dy1 36.63(11) . . ?
N1B Zn2 Dy1 124.75(15) . . ?
Br3B Zn2 Dy1 105.13(3) . . ?
O1M Zn3 Br3C 103.5(4) . . ?
O1M Zn3 Br1C 103.9(5) . . ?
Br3C Zn3 Br1C 117.34(5) . . ?
O1M Zn3 Br2C 101.7(3) . . ?
Br3C Zn3 Br2C 114.56(5) . . ?
Br1C Zn3 Br2C 113.19(5) . . ?
O3A Dy1 O3B 152.68(14) . . ?
O3A Dy1 O2B 137.62(15) . . ?
O3B Dy1 O2B 67.22(14) . . ?
O3A Dy1 O2A 67.41(14) . . ?
O3B Dy1 O2A 138.59(14) . . ?
O2B Dy1 O2A 80.97(14) . . ?
O3A Dy1 O1A 113.50(15) . . ?
O3B Dy1 O1A 76.87(15) . . ?
O2B Dy1 O1A 80.45(15) . . ?
O2A Dy1 O1A 72.14(14) . . ?
O3A Dy1 O1B 75.47(15) . . ?
O3B Dy1 O1B 112.31(15) . . ?
O2B Dy1 O1B 71.57(15) . . ?
O2A Dy1 O1B 79.68(15) . . ?
O1A Dy1 O1B 142.90(14) . . ?
O3A Dy1 O4B 84.82(15) . . ?
O3B Dy1 O4B 72.12(14) . . ?
O2B Dy1 O4B 112.66(15) . . ?
O2A Dy1 O4B 147.75(14) . . ?
O1A Dy1 O4B 137.07(14) . . ?
O1B Dy1 O4B 77.64(14) . . ?
O3A Dy1 O4A 71.67(15) . . ?
O3B Dy1 O4A 86.90(15) . . ?
O2B Dy1 O4A 149.48(15) . . ?
O2A Dy1 O4A 112.15(15) . . ?
O1A Dy1 O4A 78.02(14) . . ?
O1B Dy1 O4A 136.26(14) . . ?
O4B Dy1 O4A 71.45(14) . . ?
O3A Dy1 Zn2 164.09(11) . . ?
O3B Dy1 Zn2 34.59(10) . . ?
O2B Dy1 Zn2 33.02(10) . . ?
O2A Dy1 Zn2 111.95(10) . . ?
O1A Dy1 Zn2 80.20(10) . . ?
O1B Dy1 Zn2 88.72(10) . . ?
O4B Dy1 Zn2 90.21(10) . . ?
O4A Dy1 Zn2 120.93(11) . . ?
O3A Dy1 Zn1 34.59(11) . . ?
O3B Dy1 Zn1 167.59(10) . . ?
O2B Dy1 Zn1 111.02(10) . . ?
O2A Dy1 Zn1 32.98(10) . . ?
O1A Dy1 Zn1 90.72(10) . . ?
O1B Dy1 Zn1 77.58(10) . . ?
O4B Dy1 Zn1 118.56(10) . . ?
O4A Dy1 Zn1 90.70(11) . . ?
Zn2 Dy1 Zn1 143.743(17) . . ?
O1A C1A C2A 126.6(6) . . ?
C7A C2A C3A 121.1(6) . . ?
C7A C2A C1A 116.9(6) . . ?
C3A C2A C1A 121.9(5) . . ?
O2A C3A C2A 122.8(5) . . ?
O2A C3A C4A 119.2(5) . . ?
C2A C3A C4A 118.0(5) . . ?
C5A C4A C3A 119.6(6) . . ?
C5A C4A C8A 120.8(6) . . ?
C3A C4A C8A 119.6(5) . . ?
C4A C5A C6A 120.8(6) . . ?
C7A C6A C5A 121.3(6) . . ?
C7A C6A Br1A 120.1(5) . . ?
C5A C6A Br1A 118.6(5) . . ?
C6A C7A C2A 119.1(6) . . ?
C4A C8A N1A 112.0(5) . . ?
N1A C10A C11A 111.9(5) . . ?
N2A C11A C10A 110.4(5) . . ?
N2A C13A C14A 111.1(5) . . ?
C19A C14A C15A 119.5(6) . . ?
C19A C14A C13A 122.6(6) . . ?
C15A C14A C13A 117.8(5) . . ?
O3A C15A C14A 118.5(6) . . ?
O3A C15A C16A 121.6(5) . . ?
C14A C15A C16A 119.9(5) . . ?
C15A C16A C17A 119.8(6) . . ?
C15A C16A C20A 122.0(5) . . ?
C17A C16A C20A 118.2(6) . . ?
C18A C17A C16A 119.1(6) . . ?
C17A C18A C19A 121.6(6) . . ?
C17A C18A Br2A 119.6(5) . . ?
C19A C18A Br2A 118.7(5) . . ?
C14A C19A C18A 120.1(6) . . ?
O4A C20A C16A 126.7(6) . . ?
C9A N1A C10A 110.1(5) . . ?
C9A N1A C8A 110.0(5) . . ?
C10A N1A C8A 108.3(5) . . ?
C9A N1A Zn1 114.6(4) . . ?
C10A N1A Zn1 105.3(4) . . ?
C8A N1A Zn1 108.3(4) . . ?
C12A N2A C13A 108.9(5) . . ?
C12A N2A C11A 109.4(5) . . ?
C13A N2A C11A 109.2(5) . . ?
C12A N2A Zn1 110.2(4) . . ?
C13A N2A Zn1 115.6(4) . . ?
C11A N2A Zn1 103.4(4) . . ?
C1A O1A Dy1 129.6(4) . . ?
C3A O2A Zn1 120.4(3) . . ?
C3A O2A Dy1 129.2(3) . . ?
Zn1 O2A Dy1 108.82(17) . . ?
C15A O3A Zn1 116.1(4) . . ?
C15A O3A Dy1 133.0(4) . . ?
Zn1 O3A Dy1 109.20(17) . . ?
C20A O4A Dy1 129.5(4) . . ?
O1B C1B C2B 126.3(6) . . ?
C3B C2B C7B 120.4(6) . . ?
C3B C2B C1B 122.7(5) . . ?
C7B C2B C1B 116.9(6) . . ?
O2B C3B C2B 122.1(5) . . ?
O2B C3B C4B 119.3(6) . . ?
C2B C3B C4B 118.6(6) . . ?
C5B C4B C3B 118.8(7) . . ?
C5B C4B C8B 122.4(6) . . ?
C3B C4B C8B 118.8(6) . . ?
C4B C5B C6B 120.8(6) . . ?
C7B C6B C5B 121.4(6) . . ?
C7B C6B Br1B 118.9(6) . . ?
C5B C6B Br1B 119.7(5) . . ?
C6B C7B C2B 119.5(7) . . ?
C4B C8B N1B 112.6(6) . . ?
N1B C10B C11B 111.2(5) . . ?
N2B C11B C10B 111.1(5) . . ?
N2B C13B C14B 111.9(5) . . ?
C19B C14B C15B 119.5(6) . . ?
C19B C14B C13B 122.9(6) . . ?
C15B C14B C13B 117.5(5) . . ?
O3B C15B C16B 122.2(5) . . ?
O3B C15B C14B 118.2(5) . . ?
C16B C15B C14B 119.6(5) . . ?
C15B C16B C17B 119.9(6) . . ?
C15B C16B C20B 121.7(5) . . ?
C17B C16B C20B 118.3(6) . . ?
C18B C17B C16B 118.9(6) . . ?
C17B C18B C19B 122.0(5) . . ?
C17B C18B Br2B 119.5(5) . . ?
C19B C18B Br2B 118.5(5) . . ?
C14B C19B C18B 120.0(6) . . ?
O4B C20B C16B 127.3(6) . . ?
C9B N1B C10B 109.5(5) . . ?
C9B N1B C8B 109.0(5) . . ?
C10B N1B C8B 109.1(5) . . ?
C9B N1B Zn2 113.5(4) . . ?
C10B N1B Zn2 106.1(4) . . ?
C8B N1B Zn2 109.5(4) . . ?
C11B N2B C12B 111.0(5) . . ?
C11B N2B C13B 109.1(5) . . ?
C12B N2B C13B 109.2(5) . . ?
C11B N2B Zn2 103.1(4) . . ?
C12B N2B Zn2 111.0(4) . . ?
C13B N2B Zn2 113.1(4) . . ?
C1B O1B Dy1 128.5(4) . . ?
C3B O2B Zn2 120.6(4) . . ?
C3B O2B Dy1 128.6(4) . . ?
Zn2 O2B Dy1 108.87(17) . . ?
C15B O3B Zn2 115.8(4) . . ?
C15B O3B Dy1 132.8(4) . . ?
Zn2 O3B Dy1 108.79(17) . . ?
C20B O4B Dy1 129.3(4) . . ?
C1M O1M Zn3 148.3(14) . . ?

_refine_diff_density_max         3.740
_refine_diff_density_min         -3.322
_refine_diff_density_rms         0.208

_shelxl_version_number           2014-3

