# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1843410'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 Cl2 Gd2 N4 O16 Zn2'
_chemical_formula_weight         1288.93

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'
Gd Gd -0.1653 3.9035 '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'

_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                   11.641(2)
_cell_length_b                   12.631(3)
_cell_length_c                   16.471(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.392(2)
_cell_angle_gamma                90
_cell_volume                     2270.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2616
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      21.71

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   0.5482
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.114
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15972
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4169
_reflns_number_gt                3038
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0300P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4169
_refine_ls_number_parameters     283
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4620(5) 0.1741(4) 0.2445(3) 0.0372(14) Uani 1 1 d . . . . .
C2 C 0.4710(5) 0.0730(5) 0.2826(4) 0.0411(14) Uani 1 1 d . . . . .
C3 C 0.4662(5) 0.0603(5) 0.3643(4) 0.0514(16) Uani 1 1 d . . . . .
H3 H 0.4717 -0.0070 0.3883 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4531(6) 0.1473(6) 0.4104(4) 0.0566(18) Uani 1 1 d . . . . .
H4 H 0.4529 0.1389 0.4664 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4405(6) 0.2452(6) 0.3749(4) 0.0583(18) Uani 1 1 d . . . . .
H5 H 0.4308 0.3033 0.4066 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4418(5) 0.2598(5) 0.2909(4) 0.0438(15) Uani 1 1 d . . . . .
C7 C 0.4068(6) 0.3635(5) 0.2527(4) 0.0539(17) Uani 1 1 d . . . . .
H7 H 0.3792 0.4125 0.2839 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3550(6) 0.4924(5) 0.1395(4) 0.0614(19) Uani 1 1 d . . . . .
H8A H 0.4177 0.5418 0.1375 0.074 Uiso 1 1 calc R U . . .
H8B H 0.3087 0.5244 0.1720 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2714(6) 0.4649(5) 0.0492(4) 0.0560(18) Uani 1 1 d . . . . .
H9A H 0.2046 0.4208 0.0520 0.067 Uiso 1 1 calc R U . . .
H9B H 0.2367 0.5291 0.0179 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2709(5) 0.3354(5) -0.0658(4) 0.0464(15) Uani 1 1 d . . . . .
H10A H 0.2294 0.3752 -0.1183 0.056 Uiso 1 1 calc R U . . .
H10B H 0.2094 0.2990 -0.0489 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3557(5) 0.2568(4) -0.0823(3) 0.0452(15) Uani 1 1 d . . . . .
H11A H 0.3083 0.2046 -0.1236 0.054 Uiso 1 1 calc R U . . .
H11B H 0.4087 0.2926 -0.1078 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5003(7) -0.1116(5) 0.2638(4) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.5676 -0.1118 0.3179 0.102 Uiso 1 1 calc R U . . .
H12B H 0.5183 -0.1582 0.2238 0.102 Uiso 1 1 calc R U . . .
H12C H 0.4274 -0.1353 0.2729 0.102 Uiso 1 1 calc R U . . .
C13 C 0.3051(6) -0.2147(5) 0.0560(5) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.2832 -0.2105 0.1070 0.108 Uiso 1 1 calc R U . . .
H13B H 0.3359 -0.2842 0.0517 0.108 Uiso 1 1 calc R U . . .
H13C H 0.2341 -0.2009 0.0057 0.108 Uiso 1 1 calc R U . . .
C14 C 0.0531(6) 0.1186(6) 0.1109(5) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.0701 0.1205 0.1723 0.122 Uiso 1 1 calc R U . . .
H14B H -0.0066 0.0647 0.0853 0.122 Uiso 1 1 calc R U . . .
H14C H 0.0218 0.1861 0.0862 0.122 Uiso 1 1 calc R U . . .
C15 C 0.1688(5) 0.0946(5) 0.0939(4) 0.0459(15) Uani 1 1 d . . . . .
C16 C 0.2403(6) -0.0755(5) -0.2017(4) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.2673 -0.1478 -0.1971 0.095 Uiso 1 1 calc R U . . .
H16B H 0.2678 -0.0389 -0.2426 0.095 Uiso 1 1 calc R U . . .
H16C H 0.1525 -0.0734 -0.2209 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2922(5) -0.0233(4) -0.1154(4) 0.0414(14) Uani 1 1 d . . . . .
Cl1 Cl 0.66193(15) 0.37567(13) 0.11560(12) 0.0630(5) Uani 1 1 d . . . . .
Gd1 Gd 0.38367(2) 0.05124(2) 0.06002(2) 0.03364(10) Uani 1 1 d . . . . .
H2A H 0.379(4) 0.454(3) -0.010(3) 0.042(19) Uiso 1 1 d D . . . .
H4A H 0.453(4) -0.158(5) 0.048(4) 0.06(2) Uiso 1 1 d D . . . .
N1 N 0.4109(4) 0.3925(4) 0.1802(3) 0.0462(13) Uani 1 1 d . . . . .
N2 N 0.3413(5) 0.4080(4) 0.0036(3) 0.0438(12) Uani 1 1 d D . . . .
O1 O 0.4704(3) 0.1797(3) 0.1666(2) 0.0403(9) Uani 1 1 d . . . . .
O2 O 0.4294(3) 0.2043(3) -0.0045(2) 0.0344(9) Uani 1 1 d . . . . .
O3 O 0.4818(3) -0.0065(3) 0.2291(2) 0.0457(10) Uani 1 1 d . . . . .
O4 O 0.3966(4) -0.1387(3) 0.0612(3) 0.0446(10) Uani 1 1 d D . . . .
O5 O 0.2129(4) 0.1651(3) 0.0599(3) 0.0543(11) Uani 1 1 d . . . . .
O6 O 0.2209(4) 0.0062(3) 0.1143(3) 0.0502(11) Uani 1 1 d . . . . .
O7 O 0.2248(3) 0.0096(3) -0.0768(3) 0.0527(11) Uani 1 1 d . . . . .
O8 O 0.4096(3) -0.0120(3) -0.0799(2) 0.0373(9) Uani 1 1 d . . . . .
Zn1 Zn 0.47471(6) 0.31065(5) 0.09603(4) 0.03920(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.321(6) . ?
C1 C6 1.392(7) . ?
C1 C2 1.411(7) . ?
C2 O3 1.370(6) . ?
C2 C3 1.376(8) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(8) . ?
C7 N1 1.266(7) . ?
C7 H7 0.9300 . ?
C8 N1 1.470(7) . ?
C8 C9 1.507(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.473(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.472(7) . ?
C10 C11 1.491(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.433(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.431(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.414(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.499(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O5 1.254(7) . ?
C15 O6 1.259(7) . ?
C16 C17 1.489(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O7 1.241(6) . ?
C17 O8 1.294(6) . ?
Cl1 Zn1 2.2448(18) . ?
Gd1 O1 2.345(3) . ?
Gd1 O2 2.355(3) . ?
Gd1 O8 2.365(4) 3_655 ?
Gd1 O4 2.403(4) . ?
Gd1 O7 2.423(4) . ?
Gd1 O6 2.428(4) . ?
Gd1 O5 2.453(4) . ?
Gd1 O8 2.555(4) . ?
Gd1 O3 2.716(4) . ?
N1 Zn1 2.064(5) . ?
N2 Zn1 2.144(5) . ?
N2 H2A 0.801(10) . ?
O1 Zn1 2.032(4) . ?
O2 Zn1 2.053(3) . ?
O4 H4A 0.799(10) . ?
O8 Gd1 2.365(4) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 125.1(5) . . ?
O1 C1 C2 117.5(5) . . ?
C6 C1 C2 117.4(5) . . ?
O3 C2 C3 126.0(5) . . ?
O3 C2 C1 112.7(5) . . ?
C3 C2 C1 121.3(6) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 C7 122.7(5) . . ?
C5 C6 C7 116.7(6) . . ?
N1 C7 C6 125.0(6) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N1 C8 C9 106.4(5) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 109.5(5) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 109.4(5) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
O2 C11 C10 111.9(4) . . ?
O2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
O2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 120.9(5) . . ?
O5 C15 C14 118.4(6) . . ?
O6 C15 C14 120.7(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 119.2(5) . . ?
O7 C17 C16 121.3(5) . . ?
O8 C17 C16 119.5(5) . . ?
O1 Gd1 O2 70.35(12) . . ?
O1 Gd1 O8 83.66(12) . 3_655 ?
O2 Gd1 O8 81.70(12) . 3_655 ?
O1 Gd1 O4 132.47(13) . . ?
O2 Gd1 O4 143.11(13) . . ?
O8 Gd1 O4 74.44(13) 3_655 . ?
O1 Gd1 O7 146.77(14) . . ?
O2 Gd1 O7 88.72(13) . . ?
O8 Gd1 O7 119.56(13) 3_655 . ?
O4 Gd1 O7 79.41(14) . . ?
O1 Gd1 O6 94.22(13) . . ?
O2 Gd1 O6 133.37(12) . . ?
O8 Gd1 O6 141.88(13) 3_655 . ?
O4 Gd1 O6 79.52(14) . . ?
O7 Gd1 O6 81.45(14) . . ?
O1 Gd1 O5 74.48(13) . . ?
O2 Gd1 O5 80.14(13) . . ?
O8 Gd1 O5 155.24(13) 3_655 . ?
O4 Gd1 O5 129.33(14) . . ?
O7 Gd1 O5 76.74(14) . . ?
O6 Gd1 O5 53.23(13) . . ?
O1 Gd1 O8 137.43(12) . . ?
O2 Gd1 O8 74.52(11) . . ?
O8 Gd1 O8 67.99(13) 3_655 . ?
O4 Gd1 O8 70.64(13) . . ?
O7 Gd1 O8 52.03(12) . . ?
O6 Gd1 O8 127.73(13) . . ?
O5 Gd1 O8 122.20(12) . . ?
O1 Gd1 O3 60.04(12) . . ?
O2 Gd1 O3 127.07(11) . . ?
O8 Gd1 O3 75.95(12) 3_655 . ?
O4 Gd1 O3 73.79(13) . . ?
O7 Gd1 O3 143.85(14) . . ?
O6 Gd1 O3 70.29(12) . . ?
O5 Gd1 O3 102.11(13) . . ?
O8 Gd1 O3 134.54(12) . . ?
C7 N1 C8 121.5(5) . . ?
C7 N1 Zn1 129.0(4) . . ?
C8 N1 Zn1 109.3(4) . . ?
C10 N2 C9 116.3(5) . . ?
C10 N2 Zn1 105.3(3) . . ?
C9 N2 Zn1 108.0(4) . . ?
C10 N2 H2A 116(4) . . ?
C9 N2 H2A 104(4) . . ?
Zn1 N2 H2A 106(4) . . ?
C1 O1 Zn1 128.6(3) . . ?
C1 O1 Gd1 122.1(3) . . ?
Zn1 O1 Gd1 102.99(14) . . ?
C11 O2 Zn1 108.9(3) . . ?
C11 O2 Gd1 128.7(3) . . ?
Zn1 O2 Gd1 102.01(13) . . ?
C2 O3 C12 117.2(5) . . ?
C2 O3 Gd1 111.3(3) . . ?
C12 O3 Gd1 127.5(4) . . ?
C13 O4 Gd1 129.3(4) . . ?
C13 O4 H4A 117(5) . . ?
Gd1 O4 H4A 111(5) . . ?
C15 O5 Gd1 92.4(4) . . ?
C15 O6 Gd1 93.4(3) . . ?
C17 O7 Gd1 97.8(3) . . ?
C17 O8 Gd1 154.6(4) . 3_655 ?
C17 O8 Gd1 90.2(3) . . ?
Gd1 O8 Gd1 112.01(13) 3_655 . ?
O1 Zn1 O2 83.02(13) . . ?
O1 Zn1 N1 86.37(17) . . ?
O2 Zn1 N1 144.86(17) . . ?
O1 Zn1 N2 135.80(18) . . ?
O2 Zn1 N2 83.31(17) . . ?
N1 Zn1 N2 81.27(19) . . ?
O1 Zn1 Cl1 115.60(11) . . ?
O2 Zn1 Cl1 108.60(11) . . ?
N1 Zn1 Cl1 106.21(14) . . ?
N2 Zn1 Cl1 108.60(15) . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.117

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1843411'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 Cl2 N4 O16 Tb2 Zn2'
_chemical_formula_weight         1292.27

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'
Tb Tb -0.1723 4.1537 '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                   11.6443(18)
_cell_length_b                   12.6159(19)
_cell_length_c                   16.488(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.392(5)
_cell_angle_gamma                90
_cell_volume                     2270.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7738
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.38

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   0.3614
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.307
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3614
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27103
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4689
_reflns_number_gt                3889
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4689
_refine_ls_number_parameters     283
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.937
_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
C1 C 0.5387(3) 0.3270(3) 0.7562(3) 0.0376(9) Uani 1 1 d . . . . .
C2 C 0.5295(4) 0.4281(4) 0.7184(3) 0.0425(10) Uani 1 1 d . . . . .
C3 C 0.5333(5) 0.4412(4) 0.6367(3) 0.0543(13) Uani 1 1 d . . . . .
H3 H 0.5271 0.5087 0.6129 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5463(4) 0.3541(5) 0.5899(3) 0.0594(14) Uani 1 1 d . . . . .
H4 H 0.5453 0.3627 0.5336 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5606(4) 0.2561(5) 0.6259(3) 0.0577(13) Uani 1 1 d . . . . .
H5 H 0.5711 0.1983 0.5942 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5598(4) 0.2401(4) 0.7099(3) 0.0445(10) Uani 1 1 d . . . . .
C7 C 0.5948(4) 0.1369(4) 0.7484(3) 0.0510(11) Uani 1 1 d . . . . .
H7 H 0.6232 0.0879 0.7177 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6457(5) 0.0078(4) 0.8612(4) 0.0605(13) Uani 1 1 d . . . . .
H8A H 0.6924 -0.0244 0.8291 0.073 Uiso 1 1 calc R U . . .
H8B H 0.5830 -0.0418 0.8631 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7285(5) 0.0359(4) 0.9513(4) 0.0564(13) Uani 1 1 d . . . . .
H9A H 0.7642 -0.0281 0.9827 0.068 Uiso 1 1 calc R U . . .
H9B H 0.7946 0.0809 0.9486 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7289(4) 0.1643(4) 1.0656(3) 0.0467(11) Uani 1 1 d . . . . .
H10A H 0.7903 0.2005 1.0484 0.056 Uiso 1 1 calc R U . . .
H10B H 0.7705 0.1247 1.1180 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6438(4) 0.2441(4) 1.0823(3) 0.0442(10) Uani 1 1 d . . . . .
H11A H 0.5904 0.2086 1.1075 0.053 Uiso 1 1 calc R U . . .
H11B H 0.6914 0.2963 1.1236 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5010(6) 0.6130(4) 0.7381(4) 0.0679(15) Uani 1 1 d . . . . .
H12A H 0.5752 0.6369 0.7310 0.102 Uiso 1 1 calc R U . . .
H12B H 0.4810 0.6591 0.7776 0.102 Uiso 1 1 calc R U . . .
H12C H 0.4355 0.6139 0.6831 0.102 Uiso 1 1 calc R U . . .
C13 C 0.9457(5) 0.3823(5) 0.8892(4) 0.0793(19) Uani 1 1 d . . . . .
H13A H 0.9791 0.3157 0.9147 0.119 Uiso 1 1 calc R U . . .
H13B H 1.0042 0.4376 0.9135 0.119 Uiso 1 1 calc R U . . .
H13C H 0.9275 0.3792 0.8278 0.119 Uiso 1 1 calc R U . . .
C14 C 0.8307(4) 0.4048(4) 0.9072(3) 0.0477(11) Uani 1 1 d . . . . .
C15 C 0.7586(5) 0.5752(5) 1.2017(3) 0.0639(14) Uani 1 1 d . . . . .
H15A H 0.7248 0.5430 1.2412 0.096 Uiso 1 1 calc R U . . .
H15B H 0.7388 0.6493 1.1963 0.096 Uiso 1 1 calc R U . . .
H15C H 0.8460 0.5666 1.2233 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7058(4) 0.5231(4) 1.1152(3) 0.0399(9) Uani 1 1 d . . . . .
C17 C 0.6942(5) 0.7140(4) 0.9452(5) 0.0737(17) Uani 1 1 d . . . . .
H17A H 0.7584 0.7080 1.0006 0.111 Uiso 1 1 calc R U . . .
H17B H 0.6591 0.7837 0.9391 0.111 Uiso 1 1 calc R U . . .
H17C H 0.7274 0.7021 0.9002 0.111 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33814(11) 0.12442(11) 0.88407(9) 0.0624(3) Uani 1 1 d . . . . .
H2A H 0.617(4) 0.045(3) 1.012(3) 0.056(16) Uiso 1 1 d D . . . .
H4A H 0.549(3) 0.660(4) 0.954(3) 0.065(17) Uiso 1 1 d D . . . .
N1 N 0.5899(4) 0.1076(3) 0.8202(3) 0.0485(9) Uani 1 1 d . . . . .
N2 N 0.6581(3) 0.0913(3) 0.9965(3) 0.0445(9) Uani 1 1 d D . . . .
O1 O 0.5312(3) 0.3212(2) 0.83397(18) 0.0406(7) Uani 1 1 d . . . . .
O2 O 0.5714(2) 0.2964(2) 1.00495(17) 0.0354(6) Uani 1 1 d . . . . .
O3 O 0.5176(3) 0.5078(3) 0.7716(2) 0.0475(7) Uani 1 1 d . . . . .
O4 O 0.6026(3) 0.6376(2) 0.9389(2) 0.0430(7) Uani 1 1 d D . . . .
O5 O 0.7867(3) 0.3357(3) 0.9414(2) 0.0554(8) Uani 1 1 d . . . . .
O6 O 0.7779(3) 0.4937(3) 0.8861(2) 0.0503(8) Uani 1 1 d . . . . .
O7 O 0.7733(3) 0.4906(3) 1.0765(2) 0.0526(8) Uani 1 1 d . . . . .
O8 O 0.5900(2) 0.5132(2) 1.07972(18) 0.0386(6) Uani 1 1 d . . . . .
Tb1 Tb 0.61621(2) 0.44890(2) 0.94027(2) 0.03289(9) Uani 1 1 d . . . . .
Zn1 Zn 0.52583(4) 0.18977(4) 0.90423(3) 0.03821(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.317(5) . ?
C1 C6 1.407(6) . ?
C1 C2 1.408(6) . ?
C2 O3 1.373(6) . ?
C2 C3 1.373(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(7) . ?
C7 N1 1.260(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.470(6) . ?
C8 C9 1.505(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.463(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.474(6) . ?
C10 C11 1.505(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.422(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.425(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.496(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O5 1.242(6) . ?
C14 O6 1.268(6) . ?
C15 C16 1.495(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O7 1.241(5) . ?
C16 O8 1.275(5) . ?
C17 O4 1.414(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl1 Zn1 2.2496(13) . ?
N1 Zn1 2.067(4) . ?
N2 Zn1 2.143(4) . ?
N2 H2A 0.848(10) . ?
O1 Zn1 2.036(3) . ?
O1 Tb1 2.332(3) . ?
O2 Zn1 2.058(3) . ?
O2 Tb1 2.345(3) . ?
O3 Tb1 2.716(3) . ?
O4 Tb1 2.386(3) . ?
O4 H4A 0.801(10) . ?
O5 Tb1 2.440(3) . ?
O6 Tb1 2.415(3) . ?
O7 Tb1 2.409(3) . ?
O8 Tb1 2.356(3) 3_667 ?
O8 Tb1 2.555(3) . ?
Tb1 O8 2.356(3) 3_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.7(4) . . ?
O1 C1 C2 117.5(4) . . ?
C6 C1 C2 117.8(4) . . ?
O3 C2 C3 125.7(4) . . ?
O3 C2 C1 112.9(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.1(5) . . ?
C5 C6 C7 117.8(4) . . ?
C1 C6 C7 122.7(4) . . ?
N1 C7 C6 125.4(4) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N1 C8 C9 106.3(4) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N2 C9 C8 109.6(4) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 109.5(3) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
O2 C11 C10 111.6(4) . . ?
O2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
O2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 O6 120.5(4) . . ?
O5 C14 C13 119.8(5) . . ?
O6 C14 C13 119.7(5) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 119.3(4) . . ?
O7 C16 C15 120.8(4) . . ?
O8 C16 C15 119.9(4) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 N1 C8 121.7(4) . . ?
C7 N1 Zn1 128.9(3) . . ?
C8 N1 Zn1 109.1(3) . . ?
C9 N2 C10 115.5(4) . . ?
C9 N2 Zn1 107.9(3) . . ?
C10 N2 Zn1 104.9(3) . . ?
C9 N2 H2A 108(4) . . ?
C10 N2 H2A 115(4) . . ?
Zn1 N2 H2A 106(4) . . ?
C1 O1 Zn1 128.7(3) . . ?
C1 O1 Tb1 122.6(3) . . ?
Zn1 O1 Tb1 102.95(11) . . ?
C11 O2 Zn1 109.1(2) . . ?
C11 O2 Tb1 129.2(2) . . ?
Zn1 O2 Tb1 101.83(11) . . ?
C2 O3 C12 117.7(4) . . ?
C2 O3 Tb1 110.7(2) . . ?
C12 O3 Tb1 127.2(3) . . ?
C17 O4 Tb1 129.3(3) . . ?
C17 O4 H4A 113(4) . . ?
Tb1 O4 H4A 114(4) . . ?
C14 O5 Tb1 92.8(3) . . ?
C14 O6 Tb1 93.3(3) . . ?
C16 O7 Tb1 98.1(3) . . ?
C16 O8 Tb1 155.1(3) . 3_667 ?
C16 O8 Tb1 90.3(3) . . ?
Tb1 O8 Tb1 111.97(10) 3_667 . ?
O1 Tb1 O2 70.83(10) . . ?
O1 Tb1 O8 83.71(10) . 3_667 ?
O2 Tb1 O8 81.55(10) . 3_667 ?
O1 Tb1 O4 132.31(10) . . ?
O2 Tb1 O4 142.98(10) . . ?
O8 Tb1 O4 74.63(10) 3_667 . ?
O1 Tb1 O7 146.84(11) . . ?
O2 Tb1 O7 88.41(11) . . ?
O8 Tb1 O7 119.44(10) 3_667 . ?
O4 Tb1 O7 79.45(12) . . ?
O1 Tb1 O6 93.73(11) . . ?
O2 Tb1 O6 133.30(10) . . ?
O8 Tb1 O6 142.03(11) 3_667 . ?
O4 Tb1 O6 79.67(11) . . ?
O7 Tb1 O6 81.80(11) . . ?
O1 Tb1 O5 74.48(11) . . ?
O2 Tb1 O5 79.96(10) . . ?
O8 Tb1 O5 155.04(11) 3_667 . ?
O4 Tb1 O5 129.44(10) . . ?
O7 Tb1 O5 76.67(12) . . ?
O6 Tb1 O5 53.35(11) . . ?
O1 Tb1 O8 138.01(10) . . ?
O2 Tb1 O8 74.68(9) . . ?
O8 Tb1 O8 68.03(10) 3_667 . ?
O4 Tb1 O8 70.32(10) . . ?
O7 Tb1 O8 51.79(9) . . ?
O6 Tb1 O8 127.70(10) . . ?
O5 Tb1 O8 122.06(10) . . ?
O1 Tb1 O3 60.15(10) . . ?
O2 Tb1 O3 127.47(10) . . ?
O8 Tb1 O3 75.80(10) 3_667 . ?
O4 Tb1 O3 73.41(10) . . ?
O7 Tb1 O3 143.84(11) . . ?
O6 Tb1 O3 70.32(10) . . ?
O5 Tb1 O3 102.74(11) . . ?
O8 Tb1 O3 133.96(9) . . ?
O1 Zn1 O2 82.91(11) . . ?
O1 Zn1 N1 86.39(14) . . ?
O2 Zn1 N1 144.80(14) . . ?
O1 Zn1 N2 135.93(14) . . ?
O2 Zn1 N2 83.49(13) . . ?
N1 Zn1 N2 81.21(15) . . ?
O1 Zn1 Cl1 115.81(9) . . ?
O2 Zn1 Cl1 108.84(9) . . ?
N1 Zn1 Cl1 106.02(12) . . ?
N2 Zn1 Cl1 108.26(11) . . ?

_refine_diff_density_max         1.232
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1843414'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H60 Cl2 Er2 N4 O20 Zn2'
_chemical_formula_weight         1405.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Er Er -0.2586 4.9576 '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                   11.0273(10)
_cell_length_b                   18.7816(14)
_cell_length_c                   12.2884(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.628(4)
_cell_angle_gamma                90
_cell_volume                     2522.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9676
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.06

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   0.4752
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.413
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33225
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.993
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7361
_reflns_number_gt                6023
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7361
_refine_ls_number_parameters     312
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3261(3) 0.8760(2) 0.1996(3) 0.0320(7) Uani 1 1 d . . . . .
C2 C 0.3942(3) 0.8854(2) 0.1112(3) 0.0354(8) Uani 1 1 d . . . . .
C3 C 0.5064(4) 0.8535(2) 0.1110(4) 0.0452(10) Uani 1 1 d . . . . .
H3 H 0.5513 0.8615 0.0532 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5531(4) 0.8090(3) 0.1983(4) 0.0528(12) Uani 1 1 d . . . . .
H4 H 0.6295 0.7879 0.1991 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4867(4) 0.7968(3) 0.2811(4) 0.0490(11) Uani 1 1 d . . . . .
H5 H 0.5175 0.7662 0.3376 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3717(4) 0.8292(2) 0.2844(3) 0.0378(8) Uani 1 1 d . . . . .
C7 C 0.3011(4) 0.8072(2) 0.3700(3) 0.0447(10) Uani 1 1 d . . . . .
H7 H 0.3318 0.7696 0.4145 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1311(5) 0.8035(3) 0.4712(4) 0.0605(13) Uani 1 1 d . . . . .
H8A H 0.1479 0.8288 0.5404 0.073 Uiso 1 1 calc R U . . .
H8B H 0.1543 0.7540 0.4836 0.073 Uiso 1 1 calc R U . . .
C9 C -0.0032(5) 0.8087(3) 0.4274(4) 0.0587(13) Uani 1 1 d . . . . .
H9A H -0.0212 0.7788 0.3629 0.070 Uiso 1 1 calc R U . . .
H9B H -0.0519 0.7922 0.4825 0.070 Uiso 1 1 calc R U . . .
C10 C -0.1480(4) 0.8964(3) 0.3249(4) 0.0542(12) Uani 1 1 d . . . . .
H10A H -0.1784 0.9432 0.3407 0.065 Uiso 1 1 calc R U . . .
H10B H -0.2096 0.8617 0.3380 0.065 Uiso 1 1 calc R U . . .
C11 C -0.1276(4) 0.8931(3) 0.2070(4) 0.0456(10) Uani 1 1 d . . . . .
H11A H -0.1182 0.8438 0.1863 0.055 Uiso 1 1 calc R U . . .
H11B H -0.1989 0.9121 0.1615 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3866(5) 0.9282(3) -0.0711(4) 0.0613(14) Uani 1 1 d . . . . .
H12A H 0.4663 0.9497 -0.0589 0.092 Uiso 1 1 calc R U . . .
H12B H 0.3347 0.9555 -0.1245 0.092 Uiso 1 1 calc R U . . .
H12C H 0.3935 0.8805 -0.0976 0.092 Uiso 1 1 calc R U . . .
C13 C 0.1023(6) 0.8933(3) -0.2376(4) 0.0568(13) Uani 1 1 d . . . . .
H13A H 0.1513 0.8518 -0.2185 0.085 Uiso 1 1 calc R U . . .
H13B H 0.1354 0.9192 -0.2942 0.085 Uiso 1 1 calc R U . . .
H13C H 0.0199 0.8791 -0.2636 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1803(7) 0.6892(3) 0.0664(5) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.2669 0.6887 0.0901 0.122 Uiso 1 1 calc R U . . .
H14B H 0.1634 0.6656 -0.0032 0.122 Uiso 1 1 calc R U . . .
H14C H 0.1389 0.6650 0.1195 0.122 Uiso 1 1 calc R U . . .
C15 C 0.1368(4) 0.7641(2) 0.0552(3) 0.0414(9) Uani 1 1 d . . . . .
C16 C -0.2803(4) 0.9154(3) -0.1459(4) 0.0497(11) Uani 1 1 d . . . . .
H16A H -0.2703 0.9311 -0.2185 0.075 Uiso 1 1 calc R U . . .
H16B H -0.3335 0.9476 -0.1144 0.075 Uiso 1 1 calc R U . . .
H16C H -0.3153 0.8685 -0.1496 0.075 Uiso 1 1 calc R U . . .
C17 C -0.1589(3) 0.9137(2) -0.0765(3) 0.0329(8) Uani 1 1 d . . . . .
C18 C 0.6322(7) 0.0523(3) 0.3985(6) 0.087(2) Uani 1 1 d . . . . .
H18A H 0.6469 0.0500 0.4772 0.130 Uiso 1 1 calc R U . . .
H18B H 0.6006 0.0984 0.3763 0.130 Uiso 1 1 calc R U . . .
H18C H 0.7074 0.0443 0.3691 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17232(11) 1.02242(6) 0.41015(10) 0.0523(3) Uani 1 1 d . . . . .
Er1 Er 0.08112(2) 0.90680(2) 0.03921(2) 0.02787(6) Uani 1 1 d . . . . .
H2A H -0.038(5) 0.899(2) 0.4584(19) 0.042(13) Uiso 1 1 d D . . . .
H4A H 0.084(4) 0.9782(9) -0.155(4) 0.047(14) Uiso 1 1 d D . . . .
N1 N 0.2006(3) 0.8350(2) 0.3899(3) 0.0440(8) Uani 1 1 d . . . . .
N2 N -0.0339(4) 0.8819(2) 0.3990(3) 0.0454(8) Uani 1 1 d D . . . .
O1 O 0.2200(2) 0.90957(13) 0.1941(2) 0.0323(5) Uani 1 1 d . . . . .
O2 O -0.0222(2) 0.93216(14) 0.1868(2) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.3355(3) 0.92669(16) 0.0289(2) 0.0404(6) Uani 1 1 d . . . . .
O4 O 0.1028(3) 0.93741(16) -0.1432(2) 0.0387(6) Uani 1 1 d D . . . .
O5 O 0.0666(3) 0.78812(16) 0.1176(3) 0.0477(7) Uani 1 1 d . . . . .
O6 O 0.1743(3) 0.80428(15) -0.0168(2) 0.0420(6) Uani 1 1 d . . . . .
O7 O -0.1034(3) 0.85656(16) -0.0525(3) 0.0459(7) Uani 1 1 d . . . . .
O8 O -0.1093(2) 0.97182(14) -0.0427(2) 0.0320(5) Uani 1 1 d . . . . .
O9 O 0.6071(8) 0.1891(4) 0.3061(6) 0.151(3) Uani 1 1 d . . . . .
O10 O 0.5474(9) 0.0003(6) 0.3593(11) 0.207(4) Uani 1 1 d . . . . .
H10 H 0.4785 0.0176 0.3512 0.310 Uiso 1 1 calc R U . . .
Zn1 Zn 0.11298(4) 0.92205(2) 0.31753(3) 0.03191(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.323(4) . ?
C1 C6 1.405(5) . ?
C1 C2 1.411(5) . ?
C2 O3 1.368(5) . ?
C2 C3 1.374(6) . ?
C3 C4 1.403(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(6) . ?
C7 N1 1.277(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.463(6) . ?
C8 C9 1.511(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.447(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.477(6) . ?
C10 C11 1.496(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.425(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.419(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.424(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.486(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O5 1.244(5) . ?
C15 O6 1.274(5) . ?
C16 C17 1.489(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O7 1.252(5) . ?
C17 O8 1.266(4) . ?
C18 O10 1.393(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cl1 Zn1 2.2538(11) . ?
Er1 O1 2.280(3) . ?
Er1 O8 2.300(3) 3_575 ?
Er1 O2 2.315(2) . ?
Er1 O6 2.329(3) . ?
Er1 O4 2.357(3) . ?
Er1 O7 2.386(3) . ?
Er1 O5 2.442(3) . ?
Er1 O8 2.520(3) . ?
Er1 O3 2.849(3) . ?
N1 Zn1 2.042(3) . ?
N2 Zn1 2.151(4) . ?
N2 H2A 0.801(10) . ?
O1 Zn1 2.055(3) . ?
O2 Zn1 2.050(2) . ?
O4 H4A 0.803(10) . ?
O8 Er1 2.300(3) 3_575 ?
O10 H10 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.3(3) . . ?
O1 C1 C2 117.3(3) . . ?
C6 C1 C2 118.3(3) . . ?
O3 C2 C3 125.7(4) . . ?
O3 C2 C1 113.1(3) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C7 118.0(4) . . ?
N1 C7 C6 125.9(4) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 107.9(4) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 109.6(4) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 111.4(4) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O2 C11 C10 112.3(4) . . ?
O2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
O2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 119.9(4) . . ?
O5 C15 C14 120.4(4) . . ?
O6 C15 C14 119.6(4) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 119.0(3) . . ?
O7 C17 C16 121.8(4) . . ?
O8 C17 C16 119.1(4) . . ?
O10 C18 H18A 109.5 . . ?
O10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 Er1 O8 83.56(9) . 3_575 ?
O1 Er1 O2 71.78(9) . . ?
O8 Er1 O2 82.00(9) 3_575 . ?
O1 Er1 O6 89.53(9) . . ?
O8 Er1 O6 139.56(10) 3_575 . ?
O2 Er1 O6 133.13(10) . . ?
O1 Er1 O4 130.30(10) . . ?
O8 Er1 O4 75.26(9) 3_575 . ?
O2 Er1 O4 144.81(9) . . ?
O6 Er1 O4 79.41(10) . . ?
O1 Er1 O7 147.12(10) . . ?
O8 Er1 O7 120.35(9) 3_575 . ?
O2 Er1 O7 88.52(10) . . ?
O6 Er1 O7 85.14(10) . . ?
O4 Er1 O7 80.48(11) . . ?
O1 Er1 O5 76.32(10) . . ?
O8 Er1 O5 155.93(10) 3_575 . ?
O2 Er1 O5 79.28(10) . . ?
O6 Er1 O5 54.31(10) . . ?
O4 Er1 O5 128.18(10) . . ?
O7 Er1 O5 74.26(11) . . ?
O1 Er1 O8 138.95(8) . . ?
O8 Er1 O8 68.31(10) 3_575 . ?
O2 Er1 O8 75.08(8) . . ?
O6 Er1 O8 131.25(9) . . ?
O4 Er1 O8 71.71(9) . . ?
O7 Er1 O8 52.41(10) . . ?
O5 Er1 O8 120.33(10) . . ?
O1 Er1 O3 58.53(9) . . ?
O8 Er1 O3 74.91(9) 3_575 . ?
O2 Er1 O3 126.70(9) . . ?
O6 Er1 O3 67.65(10) . . ?
O4 Er1 O3 72.60(9) . . ?
O7 Er1 O3 144.45(10) . . ?
O5 Er1 O3 104.71(9) . . ?
O8 Er1 O3 133.75(8) . . ?
C7 N1 C8 120.8(4) . . ?
C7 N1 Zn1 128.0(3) . . ?
C8 N1 Zn1 111.2(3) . . ?
C9 N2 C10 118.4(4) . . ?
C9 N2 Zn1 106.1(3) . . ?
C10 N2 Zn1 106.3(3) . . ?
C9 N2 H2A 101(3) . . ?
C10 N2 H2A 110(4) . . ?
Zn1 N2 H2A 115(4) . . ?
C1 O1 Zn1 127.4(2) . . ?
C1 O1 Er1 121.6(2) . . ?
Zn1 O1 Er1 103.34(11) . . ?
C11 O2 Zn1 109.9(2) . . ?
C11 O2 Er1 121.9(2) . . ?
Zn1 O2 Er1 102.28(10) . . ?
C2 O3 C12 116.7(3) . . ?
C2 O3 Er1 105.4(2) . . ?
C12 O3 Er1 123.2(3) . . ?
C13 O4 Er1 130.0(3) . . ?
C13 O4 H4A 116(4) . . ?
Er1 O4 H4A 111(4) . . ?
C15 O5 Er1 90.5(3) . . ?
C15 O6 Er1 95.1(2) . . ?
C17 O7 Er1 97.6(2) . . ?
C17 O8 Er1 155.7(2) . 3_575 ?
C17 O8 Er1 90.8(2) . . ?
Er1 O8 Er1 111.69(10) 3_575 . ?
C18 O10 H10 109.5 . . ?
N1 Zn1 O2 131.92(13) . . ?
N1 Zn1 O1 86.85(12) . . ?
O2 Zn1 O1 82.01(10) . . ?
N1 Zn1 N2 81.89(15) . . ?
O2 Zn1 N2 83.30(12) . . ?
O1 Zn1 N2 147.72(13) . . ?
N1 Zn1 Cl1 111.16(11) . . ?
O2 Zn1 Cl1 116.78(8) . . ?
O1 Zn1 Cl1 108.15(8) . . ?
N2 Zn1 Cl1 104.13(11) . . ?

_refine_diff_density_max         1.587
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1843413'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 Cl2 Ho2 N4 O16 Zn2'
_chemical_formula_weight         1304.29

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'
Ho Ho -0.2175 4.6783 '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                   11.5941(6)
_cell_length_b                   12.5761(6)
_cell_length_c                   16.4918(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.224(2)
_cell_angle_gamma                90
_cell_volume                     2256.39(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      29.04

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   0.3470
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.706
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3470
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26760
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4619
_reflns_number_gt                3976
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0600P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4619
_refine_ls_number_parameters     283
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.5398(4) 0.3293(4) 0.7568(3) 0.0377(10) Uani 1 1 d . . . . .
C2 C 0.5299(5) 0.4300(4) 0.7193(3) 0.0420(11) Uani 1 1 d . . . . .
C3 C 0.5336(6) 0.4435(5) 0.6375(4) 0.0533(14) Uani 1 1 d . . . . .
H3 H 0.5269 0.5113 0.6137 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5474(5) 0.3566(6) 0.5911(3) 0.0603(15) Uani 1 1 d . . . . .
H4 H 0.5472 0.3654 0.5351 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5613(5) 0.2578(5) 0.6268(3) 0.0564(14) Uani 1 1 d . . . . .
H5 H 0.5709 0.1999 0.5947 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5616(5) 0.2414(4) 0.7111(3) 0.0468(12) Uani 1 1 d . . . . .
C7 C 0.5969(5) 0.1378(5) 0.7490(3) 0.0521(13) Uani 1 1 d . . . . .
H7 H 0.6258 0.0890 0.7182 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6465(6) 0.0076(5) 0.8617(4) 0.0618(16) Uani 1 1 d . . . . .
H8A H 0.6937 -0.0248 0.8298 0.074 Uiso 1 1 calc R U . . .
H8B H 0.5830 -0.0418 0.8633 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7290(6) 0.0358(4) 0.9522(4) 0.0553(15) Uani 1 1 d . . . . .
H9A H 0.7641 -0.0284 0.9837 0.066 Uiso 1 1 calc R U . . .
H9B H 0.7958 0.0807 0.9499 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7293(5) 0.1647(4) 1.0664(3) 0.0462(12) Uani 1 1 d . . . . .
H10A H 0.7919 0.2006 1.0498 0.055 Uiso 1 1 calc R U . . .
H10B H 0.7699 0.1247 1.1188 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6440(5) 0.2452(4) 1.0825(3) 0.0446(11) Uani 1 1 d . . . . .
H11A H 0.5901 0.2099 1.1078 0.054 Uiso 1 1 calc R U . . .
H11B H 0.6917 0.2976 1.1236 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5007(7) 0.6155(5) 0.7393(4) 0.0665(17) Uani 1 1 d . . . . .
H12A H 0.5722 0.6368 0.7267 0.100 Uiso 1 1 calc R U . . .
H12B H 0.4888 0.6628 0.7814 0.100 Uiso 1 1 calc R U . . .
H12C H 0.4299 0.6180 0.6873 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6952(6) 0.7135(5) 0.9459(5) 0.0733(19) Uani 1 1 d . . . . .
H13A H 0.7637 0.7018 0.9982 0.110 Uiso 1 1 calc R U . . .
H13B H 0.6623 0.7833 0.9472 0.110 Uiso 1 1 calc R U . . .
H13C H 0.7220 0.7078 0.8972 0.110 Uiso 1 1 calc R U . . .
C14 C 0.9450(6) 0.3824(6) 0.8896(5) 0.077(2) Uani 1 1 d . . . . .
H14A H 0.9709 0.3108 0.9065 0.116 Uiso 1 1 calc R U . . .
H14B H 1.0083 0.4309 0.9217 0.116 Uiso 1 1 calc R U . . .
H14C H 0.9299 0.3909 0.8290 0.116 Uiso 1 1 calc R U . . .
C15 C 0.8303(5) 0.4051(4) 0.9077(3) 0.0449(11) Uani 1 1 d . . . . .
C16 C 0.7565(6) 0.5741(5) 1.2012(4) 0.0602(15) Uani 1 1 d . . . . .
H16A H 0.7704 0.5207 1.2452 0.090 Uiso 1 1 calc R U . . .
H16B H 0.6996 0.6260 1.2078 0.090 Uiso 1 1 calc R U . . .
H16C H 0.8328 0.6082 1.2066 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7045(5) 0.5235(4) 1.1145(3) 0.0384(10) Uani 1 1 d . . . . .
Cl1 Cl 0.33792(13) 0.12546(12) 0.88380(10) 0.0628(4) Uani 1 1 d . . . . .
H2A H 0.631(7) 0.042(4) 1.014(5) 0.08(2) Uiso 1 1 d D . . . .
H4A H 0.553(4) 0.659(5) 0.958(4) 0.06(2) Uiso 1 1 d D . . . .
Ho1 Ho 0.61632(2) 0.44903(2) 0.94100(2) 0.03219(10) Uani 1 1 d . . . . .
N1 N 0.5914(4) 0.1085(3) 0.8209(3) 0.0488(10) Uani 1 1 d . . . . .
N2 N 0.6578(4) 0.0915(3) 0.9963(3) 0.0450(10) Uani 1 1 d D . . . .
O1 O 0.5332(3) 0.3229(2) 0.83532(19) 0.0395(7) Uani 1 1 d . . . . .
O2 O 0.5719(3) 0.2973(2) 1.00548(19) 0.0349(7) Uani 1 1 d . . . . .
O3 O 0.5170(3) 0.5104(3) 0.7723(2) 0.0469(8) Uani 1 1 d . . . . .
O4 O 0.6035(3) 0.6366(3) 0.9390(2) 0.0399(8) Uani 1 1 d D . . . .
O5 O 0.7864(4) 0.3363(3) 0.9429(3) 0.0556(10) Uani 1 1 d . . . . .
O6 O 0.7750(3) 0.4940(3) 0.8863(2) 0.0492(8) Uani 1 1 d . . . . .
O7 O 0.7722(3) 0.4906(3) 1.0755(2) 0.0521(9) Uani 1 1 d . . . . .
O8 O 0.5886(3) 0.5132(3) 1.0793(2) 0.0373(7) Uani 1 1 d . . . . .
Zn1 Zn 0.52649(5) 0.19061(4) 0.90467(3) 0.03771(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.326(5) . ?
C1 C2 1.396(7) . ?
C1 C6 1.408(7) . ?
C2 C3 1.374(7) . ?
C2 O3 1.379(6) . ?
C3 C4 1.375(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(8) . ?
C7 N1 1.264(7) . ?
C7 H7 0.9300 . ?
C8 N1 1.474(7) . ?
C8 C9 1.511(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.454(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.487(7) . ?
C10 C11 1.502(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.416(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.416(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.412(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.488(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O5 1.245(6) . ?
C15 O6 1.275(6) . ?
C16 C17 1.489(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O7 1.245(6) . ?
C17 O8 1.273(6) . ?
Cl1 Zn1 2.2471(15) . ?
Ho1 O1 2.307(3) . ?
Ho1 O2 2.327(3) . ?
Ho1 O8 2.330(3) 3_667 ?
Ho1 O4 2.363(3) . ?
Ho1 O6 2.381(3) . ?
Ho1 O7 2.385(4) . ?
Ho1 O5 2.420(4) . ?
Ho1 O8 2.543(3) . ?
Ho1 O3 2.729(3) . ?
N1 Zn1 2.065(4) . ?
N2 Zn1 2.137(4) . ?
N2 H2A 0.801(10) . ?
O1 Zn1 2.036(3) . ?
O2 Zn1 2.059(3) . ?
O4 H4A 0.803(10) . ?
O8 Ho1 2.330(3) 3_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.7(4) . . ?
O1 C1 C6 123.8(4) . . ?
C2 C1 C6 118.5(4) . . ?
C3 C2 O3 125.3(5) . . ?
C3 C2 C1 121.5(5) . . ?
O3 C2 C1 113.2(4) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C7 117.7(5) . . ?
C1 C6 C7 123.7(5) . . ?
N1 C7 C6 124.9(5) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N1 C8 C9 106.0(4) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N2 C9 C8 109.4(5) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 109.3(4) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O2 C11 C10 111.9(4) . . ?
O2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
O2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 119.4(5) . . ?
O5 C15 C14 119.8(5) . . ?
O6 C15 C14 120.7(5) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 119.1(4) . . ?
O7 C17 C16 121.3(5) . . ?
O8 C17 C16 119.5(5) . . ?
O1 Ho1 O2 71.39(11) . . ?
O1 Ho1 O8 83.81(11) . 3_667 ?
O2 Ho1 O8 81.80(11) . 3_667 ?
O1 Ho1 O4 131.91(11) . . ?
O2 Ho1 O4 143.35(10) . . ?
O8 Ho1 O4 74.86(11) 3_667 . ?
O1 Ho1 O6 93.03(12) . . ?
O2 Ho1 O6 133.62(11) . . ?
O8 Ho1 O6 141.28(12) 3_667 . ?
O4 Ho1 O6 79.08(12) . . ?
O1 Ho1 O7 146.92(13) . . ?
O2 Ho1 O7 88.35(13) . . ?
O8 Ho1 O7 119.77(12) 3_667 . ?
O4 Ho1 O7 79.50(13) . . ?
O6 Ho1 O7 82.15(13) . . ?
O1 Ho1 O5 74.51(13) . . ?
O2 Ho1 O5 79.72(12) . . ?
O8 Ho1 O5 155.06(13) 3_667 . ?
O4 Ho1 O5 129.19(12) . . ?
O6 Ho1 O5 53.91(12) . . ?
O7 Ho1 O5 76.36(14) . . ?
O1 Ho1 O8 138.30(11) . . ?
O2 Ho1 O8 74.56(10) . . ?
O8 Ho1 O8 68.02(12) 3_667 . ?
O4 Ho1 O8 70.66(11) . . ?
O6 Ho1 O8 128.21(12) . . ?
O7 Ho1 O8 52.16(11) . . ?
O5 Ho1 O8 121.97(12) . . ?
O1 Ho1 O3 60.36(11) . . ?
O2 Ho1 O3 128.02(11) . . ?
O8 Ho1 O3 75.27(11) 3_667 . ?
O4 Ho1 O3 72.59(11) . . ?
O6 Ho1 O3 69.85(12) . . ?
O7 Ho1 O3 143.41(13) . . ?
O5 Ho1 O3 103.53(12) . . ?
O8 Ho1 O3 133.24(11) . . ?
C7 N1 C8 121.7(5) . . ?
C7 N1 Zn1 129.0(4) . . ?
C8 N1 Zn1 109.0(3) . . ?
C9 N2 C10 115.3(5) . . ?
C9 N2 Zn1 108.4(3) . . ?
C10 N2 Zn1 104.9(3) . . ?
C9 N2 H2A 100(6) . . ?
C10 N2 H2A 112(6) . . ?
Zn1 N2 H2A 117(6) . . ?
C1 O1 Zn1 128.7(3) . . ?
C1 O1 Ho1 123.1(3) . . ?
Zn1 O1 Ho1 102.98(12) . . ?
C11 O2 Zn1 109.2(3) . . ?
C11 O2 Ho1 129.4(3) . . ?
Zn1 O2 Ho1 101.58(12) . . ?
C2 O3 C12 118.0(4) . . ?
C2 O3 Ho1 109.8(3) . . ?
C12 O3 Ho1 127.5(3) . . ?
C13 O4 Ho1 129.8(3) . . ?
C13 O4 H4A 111(5) . . ?
Ho1 O4 H4A 113(5) . . ?
C15 O5 Ho1 92.8(3) . . ?
C15 O6 Ho1 93.8(3) . . ?
C17 O7 Ho1 98.2(3) . . ?
C17 O8 Ho1 155.3(3) . 3_667 ?
C17 O8 Ho1 90.0(3) . . ?
Ho1 O8 Ho1 111.98(12) 3_667 . ?
O1 Zn1 O2 82.65(12) . . ?
O1 Zn1 N1 86.53(15) . . ?
O2 Zn1 N1 144.69(16) . . ?
O1 Zn1 N2 135.90(16) . . ?
O2 Zn1 N2 83.59(14) . . ?
N1 Zn1 N2 81.14(17) . . ?
O1 Zn1 Cl1 115.84(11) . . ?
O2 Zn1 Cl1 108.98(10) . . ?
N1 Zn1 Cl1 105.99(14) . . ?
N2 Zn1 Cl1 108.25(14) . . ?

_refine_diff_density_max         1.779
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1843412'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 Cl2 Dy2 N4 O16 Zn2'
_chemical_formula_weight         1299.43

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

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

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

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

_cell_length_a                   11.6258(7)
_cell_length_b                   12.5857(8)
_cell_length_c                   16.4964(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.323(2)
_cell_angle_gamma                90
_cell_volume                     2263.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7456
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.37

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   0.3607
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.497
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27424
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.875
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4646
_reflns_number_gt                3810
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4646
_refine_ls_number_parameters     283
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_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
C1 C 0.4612(4) 0.6720(4) 0.2436(3) 0.0352(10) Uani 1 1 d . . . . .
C2 C 0.4703(4) 0.5718(4) 0.2813(3) 0.0414(12) Uani 1 1 d . . . . .
C3 C 0.4671(5) 0.5583(5) 0.3633(4) 0.0527(14) Uani 1 1 d . . . . .
H3 H 0.4751 0.4907 0.3875 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4520(5) 0.6452(6) 0.4092(4) 0.0587(16) Uani 1 1 d . . . . .
H4 H 0.4513 0.6364 0.4650 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4381(5) 0.7433(5) 0.3738(4) 0.0552(15) Uani 1 1 d . . . . .
H5 H 0.4276 0.8013 0.4054 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4396(5) 0.7586(4) 0.2895(3) 0.0438(12) Uani 1 1 d . . . . .
C7 C 0.4039(5) 0.8628(5) 0.2515(4) 0.0503(13) Uani 1 1 d . . . . .
H7 H 0.3751 0.9116 0.2823 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3532(6) 0.9922(5) 0.1385(4) 0.0608(16) Uani 1 1 d . . . . .
H8A H 0.4162 1.0419 0.1369 0.073 Uiso 1 1 calc R U . . .
H8B H 0.3061 1.0243 0.1704 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2710(6) 0.9650(4) 0.0483(4) 0.0566(15) Uani 1 1 d . . . . .
H9A H 0.2038 0.9208 0.0505 0.068 Uiso 1 1 calc R U . . .
H9B H 0.2367 1.0295 0.0171 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2707(5) 0.8361(4) -0.0660(3) 0.0460(12) Uani 1 1 d . . . . .
H10A H 0.2297 0.8762 -0.1183 0.055 Uiso 1 1 calc R U . . .
H10B H 0.2088 0.7998 -0.0493 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3565(5) 0.7561(4) -0.0824(3) 0.0442(12) Uani 1 1 d . . . . .
H11A H 0.3091 0.7040 -0.1240 0.053 Uiso 1 1 calc R U . . .
H11B H 0.4105 0.7919 -0.1072 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4994(6) 0.3865(5) 0.2619(4) 0.0666(17) Uani 1 1 d . . . . .
H12A H 0.5685 0.3848 0.3148 0.100 Uiso 1 1 calc R U . . .
H12B H 0.5136 0.3391 0.2208 0.100 Uiso 1 1 calc R U . . .
H12C H 0.4270 0.3647 0.2729 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3046(6) 0.2869(5) 0.0536(5) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.3023 0.2710 0.1100 0.107 Uiso 1 1 calc R U . . .
H13B H 0.3223 0.2232 0.0281 0.107 Uiso 1 1 calc R U . . .
H13C H 0.2265 0.3145 0.0178 0.107 Uiso 1 1 calc R U . . .
C14 C 0.0543(6) 0.6182(6) 0.1098(5) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.0291 0.6899 0.0928 0.116 Uiso 1 1 calc R U . . .
H14B H 0.0686 0.6098 0.1704 0.116 Uiso 1 1 calc R U . . .
H14C H -0.0090 0.5700 0.0774 0.116 Uiso 1 1 calc R U . . .
C15 C 0.1708(5) 0.5944(5) 0.0925(3) 0.0461(12) Uani 1 1 d . . . . .
C16 C 0.2426(5) 0.4257(5) -0.2014(4) 0.0600(16) Uani 1 1 d . . . . .
H16A H 0.1562 0.4149 -0.2150 0.090 Uiso 1 1 calc R U . . .
H16B H 0.2819 0.3586 -0.2011 0.090 Uiso 1 1 calc R U . . .
H16C H 0.2556 0.4712 -0.2441 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2954(5) 0.4762(4) -0.1147(3) 0.0418(11) Uani 1 1 d . . . . .
Cl1 Cl 0.66216(13) 0.87555(12) 0.11627(11) 0.0619(4) Uani 1 1 d . . . . .
Dy1 Dy 0.38386(2) 0.55106(2) 0.05934(2) 0.03297(9) Uani 1 1 d . . . . .
H2A H 0.386(4) 0.957(3) -0.013(4) 0.054(18) Uiso 1 1 d D . . . .
H4A H 0.451(3) 0.340(3) 0.047(3) 0.024(12) Uiso 1 1 d D . . . .
N1 N 0.4092(4) 0.8918(4) 0.1797(3) 0.0493(11) Uani 1 1 d . . . . .
N2 N 0.3413(4) 0.9081(3) 0.0032(3) 0.0436(10) Uani 1 1 d D . . . .
O1 O 0.4674(3) 0.6778(2) 0.1650(2) 0.0399(8) Uani 1 1 d . . . . .
O2 O 0.4288(3) 0.7028(2) -0.0047(2) 0.0347(7) Uani 1 1 d . . . . .
O3 O 0.4831(3) 0.4911(3) 0.2282(2) 0.0471(9) Uani 1 1 d . . . . .
O4 O 0.3969(3) 0.3634(3) 0.0610(2) 0.0436(8) Uani 1 1 d D . . . .
O5 O 0.2140(3) 0.6642(3) 0.0580(3) 0.0546(10) Uani 1 1 d . . . . .
O6 O 0.2238(3) 0.5058(3) 0.1137(2) 0.0495(9) Uani 1 1 d . . . . .
O7 O 0.2270(3) 0.5088(3) -0.0758(2) 0.0525(9) Uani 1 1 d . . . . .
O8 O 0.4109(3) 0.4868(3) -0.0795(2) 0.0377(7) Uani 1 1 d . . . . .
Zn1 Zn 0.47386(5) 0.80986(4) 0.09554(4) 0.03830(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.325(5) . ?
C1 C2 1.394(7) . ?
C1 C6 1.400(7) . ?
C2 C3 1.376(7) . ?
C2 O3 1.383(6) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.450(8) . ?
C7 N1 1.261(7) . ?
C7 H7 0.9300 . ?
C8 N1 1.475(7) . ?
C8 C9 1.502(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.468(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.466(7) . ?
C10 C11 1.507(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.433(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.416(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.416(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.508(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O5 1.243(6) . ?
C15 O6 1.263(7) . ?
C16 C17 1.489(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O7 1.251(6) . ?
C17 O8 1.272(6) . ?
Cl1 Zn1 2.2523(15) . ?
Dy1 O1 2.313(3) . ?
Dy1 O2 2.328(3) . ?
Dy1 O8 2.341(3) 3_665 ?
Dy1 O4 2.366(4) . ?
Dy1 O6 2.398(3) . ?
Dy1 O7 2.399(4) . ?
Dy1 O5 2.428(3) . ?
Dy1 O8 2.550(3) . ?
Dy1 O3 2.726(4) . ?
N1 Zn1 2.070(4) . ?
N2 Zn1 2.143(4) . ?
N2 H2A 0.897(10) . ?
O1 Zn1 2.035(3) . ?
O2 Zn1 2.055(3) . ?
O4 H4A 0.797(10) . ?
O8 Dy1 2.340(3) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.7(4) . . ?
O1 C1 C6 124.6(4) . . ?
C2 C1 C6 117.6(4) . . ?
C3 C2 O3 125.3(5) . . ?
C3 C2 C1 121.8(5) . . ?
O3 C2 C1 112.9(4) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 C7 123.3(5) . . ?
C5 C6 C7 116.8(5) . . ?
N1 C7 C6 124.6(5) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C9 106.8(5) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 109.8(5) . . ?
N2 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 109.1(4) . . ?
N2 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O2 C11 C10 111.8(4) . . ?
O2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
O2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 121.0(4) . . ?
O5 C15 C14 118.6(5) . . ?
O6 C15 C14 120.4(5) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 119.3(5) . . ?
O7 C17 C16 120.6(5) . . ?
O8 C17 C16 120.1(5) . . ?
O1 Dy1 O2 71.00(11) . . ?
O1 Dy1 O8 83.83(11) . 3_665 ?
O2 Dy1 O8 81.55(11) . 3_665 ?
O1 Dy1 O4 132.14(12) . . ?
O2 Dy1 O4 143.18(10) . . ?
O8 Dy1 O4 74.75(11) 3_665 . ?
O1 Dy1 O6 93.42(12) . . ?
O2 Dy1 O6 133.64(11) . . ?
O8 Dy1 O6 141.60(12) 3_665 . ?
O4 Dy1 O6 79.26(12) . . ?
O1 Dy1 O7 146.95(13) . . ?
O2 Dy1 O7 88.77(13) . . ?
O8 Dy1 O7 119.69(12) 3_665 . ?
O4 Dy1 O7 79.30(13) . . ?
O6 Dy1 O7 81.75(13) . . ?
O1 Dy1 O5 74.34(13) . . ?
O2 Dy1 O5 79.93(11) . . ?
O8 Dy1 O5 155.00(12) 3_665 . ?
O4 Dy1 O5 129.34(12) . . ?
O6 Dy1 O5 53.71(12) . . ?
O7 Dy1 O5 76.61(13) . . ?
O1 Dy1 O8 138.17(11) . . ?
O2 Dy1 O8 74.65(10) . . ?
O8 Dy1 O8 68.00(12) 3_665 . ?
O4 Dy1 O8 70.52(11) . . ?
O6 Dy1 O8 127.91(12) . . ?
O7 Dy1 O8 52.11(11) . . ?
O5 Dy1 O8 122.11(12) . . ?
O1 Dy1 O3 60.20(11) . . ?
O2 Dy1 O3 127.51(11) . . ?
O8 Dy1 O3 75.50(11) 3_665 . ?
O4 Dy1 O3 73.07(12) . . ?
O6 Dy1 O3 70.13(12) . . ?
O7 Dy1 O3 143.47(13) . . ?
O5 Dy1 O3 103.05(12) . . ?
O8 Dy1 O3 133.63(11) . . ?
C7 N1 C8 121.6(5) . . ?
C7 N1 Zn1 129.3(4) . . ?
C8 N1 Zn1 108.8(4) . . ?
C10 N2 C9 115.9(4) . . ?
C10 N2 Zn1 105.4(3) . . ?
C9 N2 Zn1 108.1(3) . . ?
C10 N2 H2A 115(4) . . ?
C9 N2 H2A 107(4) . . ?
Zn1 N2 H2A 105(4) . . ?
C1 O1 Zn1 128.4(3) . . ?
C1 O1 Dy1 123.2(3) . . ?
Zn1 O1 Dy1 103.12(13) . . ?
C11 O2 Zn1 108.6(3) . . ?
C11 O2 Dy1 129.5(3) . . ?
Zn1 O2 Dy1 101.98(12) . . ?
C2 O3 C12 117.6(4) . . ?
C2 O3 Dy1 110.1(3) . . ?
C12 O3 Dy1 127.6(4) . . ?
C13 O4 Dy1 129.4(3) . . ?
C13 O4 H4A 112(3) . . ?
Dy1 O4 H4A 115(3) . . ?
C15 O5 Dy1 92.2(3) . . ?
C15 O6 Dy1 93.1(3) . . ?
C17 O7 Dy1 97.8(3) . . ?
C17 O8 Dy1 155.0(3) . 3_665 ?
C17 O8 Dy1 90.2(3) . . ?
Dy1 O8 Dy1 111.99(12) 3_665 . ?
O1 Zn1 O2 82.43(12) . . ?
O1 Zn1 N1 86.35(16) . . ?
O2 Zn1 N1 144.73(16) . . ?
O1 Zn1 N2 135.53(16) . . ?
O2 Zn1 N2 83.53(15) . . ?
N1 Zn1 N2 81.40(17) . . ?
O1 Zn1 Cl1 115.99(11) . . ?
O2 Zn1 Cl1 109.00(10) . . ?
N1 Zn1 Cl1 105.99(14) . . ?
N2 Zn1 Cl1 108.48(13) . . ?

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.127

