# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1503432'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 N4 O12 Y Zn'
_chemical_formula_sum            'C24 H33 N4 O12 Y Zn'
_chemical_formula_weight         723.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.2871(3)
_cell_length_b                   11.6719(4)
_cell_length_c                   25.6378(6)
_cell_angle_alpha                82.855(2)
_cell_angle_beta                 79.874(2)
_cell_angle_gamma                63.094(3)
_cell_volume                     2961.17(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11669
_cell_measurement_theta_min      3.4780
_cell_measurement_theta_max      76.2150

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    4.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23896
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.507
_diffrn_reflns_theta_max         76.382
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12110
_reflns_number_gt                10755
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0464P)²+0.7558P] 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         12110
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Y2 Y 0.19593(2) 1.27243(2) 0.11816(2) 0.01802(6) Uani 1 1 d . . . . .
Y1 Y 0.21886(2) 0.63149(2) 0.36980(2) 0.01677(6) Uani 1 1 d . . . . .
Zn2 Zn 0.37632(3) 0.95426(3) 0.12368(2) 0.01888(8) Uani 1 1 d . . . . .
Zn1 Zn 0.50747(3) 0.63538(3) 0.37708(2) 0.01831(8) Uani 1 1 d . . . . .
O2E O 0.09659(18) 1.15519(17) 0.17006(8) 0.0250(4) Uani 1 1 d . . . . .
O6A O 0.18947(19) 0.47884(19) 0.43937(8) 0.0276(4) Uani 1 1 d . . . . .
O1A O 0.43717(17) 0.53432(17) 0.34195(7) 0.0220(4) Uani 1 1 d . . . . .
O2B O 0.23951(17) 1.29449(17) 0.20935(7) 0.0221(4) Uani 1 1 d . . . . .
O8A O 0.02692(18) 0.79989(18) 0.33222(8) 0.0244(4) Uani 1 1 d . . . . .
O3A O 0.35164(16) 0.63054(16) 0.42942(7) 0.0186(3) Uani 1 1 d . . . . .
N4A N 0.2287(2) 0.3870(2) 0.40929(10) 0.0294(5) Uani 1 1 d . . . . .
O3B O 0.28880(17) 1.09610(16) 0.06841(7) 0.0203(3) Uani 1 1 d . . . . .
O1E O 0.22896(18) 0.94358(17) 0.17606(7) 0.0244(4) Uani 1 1 d . . . . .
N2B N 0.4230(2) 0.8051(2) 0.07209(9) 0.0255(5) Uani 1 1 d . . . . .
O2D O 0.24089(18) 0.81778(18) 0.34477(8) 0.0266(4) Uani 1 1 d . . . . .
O2A O 0.27796(17) 0.58733(17) 0.27060(7) 0.0216(3) Uani 1 1 d . . . . .
O4B O 0.05525(17) 1.27455(17) 0.04943(7) 0.0225(4) Uani 1 1 d . . . . .
O5B O 0.2402(2) 1.38007(19) 0.03669(8) 0.0281(4) Uani 1 1 d . . . . .
O1B O 0.38402(17) 1.11397(16) 0.14349(7) 0.0203(3) Uani 1 1 d . . . . .
O7B O 0.3677(2) 1.4792(2) 0.02455(9) 0.0377(5) Uani 1 1 d . . . . .
O4A O 0.08937(17) 0.74581(18) 0.45119(7) 0.0218(4) Uani 1 1 d . . . . .
O1D O 0.44802(18) 0.80150(18) 0.33636(8) 0.0261(4) Uani 1 1 d . . . . .
O10B O -0.0908(2) 1.6212(2) 0.17428(10) 0.0437(6) Uani 1 1 d . . . . .
O6B O 0.3639(2) 1.3575(2) 0.09565(9) 0.0338(5) Uani 1 1 d . . . . .
O10A O -0.1655(2) 0.7995(2) 0.33350(10) 0.0391(5) Uani 1 1 d . . . . .
N4B N 0.3251(2) 1.4091(2) 0.05187(9) 0.0259(5) Uani 1 1 d . . . . .
N2A N 0.5901(2) 0.6797(2) 0.43670(9) 0.0221(4) Uani 1 1 d . . . . .
O9A O 0.0042(2) 0.6293(2) 0.36118(9) 0.0331(5) Uani 1 1 d . . . . .
N1B N 0.5668(2) 0.8387(2) 0.14784(9) 0.0243(4) Uani 1 1 d . . . . .
O5A O 0.2580(2) 0.4119(2) 0.36058(8) 0.0337(5) Uani 1 1 d . . . . .
O8B O -0.0291(2) 1.4255(2) 0.15243(10) 0.0379(5) Uani 1 1 d . . . . .
O7A O 0.2396(3) 0.2807(2) 0.42663(12) 0.0542(7) Uani 1 1 d . . . . .
N1A N 0.7055(2) 0.5080(2) 0.34921(9) 0.0223(4) Uani 1 1 d . . . . .
C12A C 0.3214(3) 0.8021(3) 0.54452(11) 0.0246(5) Uani 1 1 d . . . . .
H34 H 0.3755 0.8144 0.5646 0.029 Uiso 1 1 calc R U . . .
C1E C 0.0157(3) 1.0232(3) 0.22817(12) 0.0318(6) Uani 1 1 d . . . . .
H35A H -0.0527 1.1049 0.2401 0.048 Uiso 1 1 calc R U . . .
H35B H 0.0562 0.9704 0.2579 0.048 Uiso 1 1 calc R U . . .
H35C H -0.0236 0.9814 0.2118 0.048 Uiso 1 1 calc R U . . .
C5B C 0.6143(3) 1.0174(3) 0.24164(12) 0.0283(6) Uani 1 1 d . . . . .
H36 H 0.6970 0.9523 0.2486 0.034 Uiso 1 1 calc R U . . .
C7A C 0.7167(3) 0.3907(3) 0.32656(11) 0.0258(5) Uani 1 1 d . . . . .
H37A H 0.6882 0.3410 0.3546 0.031 Uiso 1 1 calc R U . . .
H37B H 0.8100 0.3378 0.3135 0.031 Uiso 1 1 calc R U . . .
C1A C 0.4954(2) 0.4915(2) 0.29344(10) 0.0210(5) Uani 1 1 d . . . . .
C3B C 0.4177(3) 1.2115(2) 0.26674(11) 0.0245(5) Uani 1 1 d . . . . .
H39 H 0.3686 1.2775 0.2899 0.029 Uiso 1 1 calc R U . . .
C4A C 0.6097(3) 0.3970(3) 0.19220(11) 0.0268(5) Uani 1 1 d . . . . .
C21B C 0.1404(3) 1.3526(3) 0.25374(11) 0.0309(6) Uani 1 1 d . . . . .
H41A H 0.0528 1.3919 0.2428 0.046 Uiso 1 1 calc R U . . .
H41B H 0.1572 1.4169 0.2667 0.046 Uiso 1 1 calc R U . . .
H41C H 0.1449 1.2879 0.2814 0.046 Uiso 1 1 calc R U . . .
C5A C 0.6896(3) 0.3768(3) 0.23123(11) 0.0265(5) Uani 1 1 d . . . . .
H42 H 0.7822 0.3324 0.2232 0.032 Uiso 1 1 calc R U . . .
O9B O 0.1079(2) 1.5096(2) 0.13303(11) 0.0477(6) Uani 1 1 d . . . . .
C9A C 0.7374(3) 0.5935(3) 0.42696(11) 0.0260(5) Uani 1 1 d . . . . .
H44A H 0.7728 0.5677 0.4606 0.031 Uiso 1 1 calc R U . . .
H44B H 0.7823 0.6406 0.4055 0.031 Uiso 1 1 calc R U . . .
N3A N -0.0490(2) 0.7452(2) 0.34165(9) 0.0253(5) Uani 1 1 d . . . . .
C15B C 0.1115(2) 1.1702(2) 0.01710(10) 0.0219(5) Uani 1 1 d . . . . .
N3B N -0.0079(2) 1.5238(2) 0.15268(10) 0.0322(5) Uani 1 1 d . . . . .
C21A C 0.1945(3) 0.6457(3) 0.22903(11) 0.0314(6) Uani 1 1 d . . . . .
H49A H 0.1026 0.6900 0.2445 0.047 Uiso 1 1 calc R U . . .
H49B H 0.2040 0.5801 0.2072 0.047 Uiso 1 1 calc R U . . .
H49C H 0.2215 0.7057 0.2078 0.047 Uiso 1 1 calc R U . . .
C14B C 0.0541(3) 1.1573(3) -0.02392(11) 0.0254(5) Uani 1 1 d . . . . .
H50 H -0.0266 1.2229 -0.0327 0.030 Uiso 1 1 calc R U . . .
C41A C -0.0409(3) 0.7558(3) 0.47529(13) 0.0355(7) Uani 1 1 d . . . . .
H51A H -0.0721 0.7172 0.4533 0.053 Uiso 1 1 calc R U . . .
H51B H -0.1032 0.8447 0.4788 0.053 Uiso 1 1 calc R U . . .
H51C H -0.0336 0.7119 0.5097 0.053 Uiso 1 1 calc R U . . .
C2A C 0.4151(2) 0.5163(2) 0.25375(10) 0.0209(5) Uani 1 1 d . . . . .
C13B C 0.1184(3) 1.0444(3) -0.05217(11) 0.0276(5) Uani 1 1 d . . . . .
C2E C 0.1211(3) 1.0433(2) 0.18837(10) 0.0227(5) Uani 1 1 d . . . . .
C18A C 0.1177(3) 0.9472(3) 0.60518(12) 0.0343(6) Uani 1 1 d . . . . .
H55A H 0.1125 0.8942 0.6365 0.052 Uiso 1 1 calc R U . . .
H55B H 0.0290 1.0100 0.5994 0.052 Uiso 1 1 calc R U . . .
H55C H 0.1702 0.9900 0.6097 0.052 Uiso 1 1 calc R U . . .
C12B C 0.2388(3) 0.9485(3) -0.03819(11) 0.0259(5) Uani 1 1 d . . . . .
H56 H 0.2804 0.8728 -0.0563 0.031 Uiso 1 1 calc R U . . .
C32B C 0.3267(3) 0.7484(3) 0.08024(12) 0.0341(6) Uani 1 1 d . . . . .
H57A H 0.3168 0.7191 0.1167 0.051 Uiso 1 1 calc R U . . .
H57B H 0.3596 0.6770 0.0579 0.051 Uiso 1 1 calc R U . . .
H57C H 0.2413 0.8122 0.0713 0.051 Uiso 1 1 calc R U . . .
C2D C 0.3241(3) 0.8635(3) 0.33300(11) 0.0249(5) Uani 1 1 d . . . . .
C13A C 0.1826(3) 0.8643(3) 0.55804(11) 0.0252(5) Uani 1 1 d . . . . .
C2B C 0.3667(2) 1.2071(2) 0.22237(10) 0.0209(5) Uani 1 1 d . . . . .
C17B C 0.5985(4) 1.1195(3) 0.32586(14) 0.0418(8) Uani 1 1 d . . . . .
H61A H 0.5618 1.0817 0.3557 0.063 Uiso 1 1 calc R U . . .
H61B H 0.5740 1.2072 0.3324 0.063 Uiso 1 1 calc R U . . .
H61C H 0.6945 1.0721 0.3208 0.063 Uiso 1 1 calc R U . . .
C9B C 0.5556(3) 0.7026(3) 0.08402(11) 0.0328(6) Uani 1 1 d . . . . .
H62A H 0.6030 0.6539 0.0527 0.039 Uiso 1 1 calc R U . . .
H62B H 0.5420 0.6441 0.1121 0.039 Uiso 1 1 calc R U . . .
C41B C -0.0636(3) 1.3815(3) 0.03403(13) 0.0335(6) Uani 1 1 d . . . . .
H63A H -0.0911 1.4506 0.0570 0.050 Uiso 1 1 calc R U . . .
H63B H -0.1340 1.3555 0.0367 0.050 Uiso 1 1 calc R U . . .
H63C H -0.0453 1.4100 -0.0019 0.050 Uiso 1 1 calc R U . . .
C6A C 0.6342(3) 0.4213(2) 0.28207(11) 0.0242(5) Uani 1 1 d . . . . .
C4B C 0.5439(3) 1.1158(3) 0.27657(12) 0.0293(6) Uani 1 1 d . . . . .
C8A C 0.7672(3) 0.4739(3) 0.39880(11) 0.0268(5) Uani 1 1 d . . . . .
H66A H 0.8635 0.4244 0.3905 0.032 Uiso 1 1 calc R U . . .
H66B H 0.7330 0.4206 0.4223 0.032 Uiso 1 1 calc R U . . .
C16B C 0.2352(2) 1.0752(2) 0.02996(10) 0.0202(5) Uani 1 1 d . . . . .
C6B C 0.5633(2) 1.0145(2) 0.19620(11) 0.0235(5) Uani 1 1 d . . . . .
C16A C 0.3009(2) 0.7054(2) 0.47079(10) 0.0185(5) Uani 1 1 d . . . . .
C3A C 0.4696(3) 0.4691(2) 0.20385(10) 0.0232(5) Uani 1 1 d . . . . .
H70 H 0.4145 0.4848 0.1782 0.028 Uiso 1 1 calc R U . . .
C8B C 0.6399(3) 0.7582(3) 0.10102(11) 0.0304(6) Uani 1 1 d . . . . .
H71A H 0.7236 0.6889 0.1101 0.036 Uiso 1 1 calc R U . . .
H71B H 0.6608 0.8105 0.0719 0.036 Uiso 1 1 calc R U . . .
C32A C 0.5675(3) 0.8157(3) 0.43312(12) 0.0299(6) Uani 1 1 d . . . . .
H72A H 0.6012 0.8368 0.3981 0.045 Uiso 1 1 calc R U . . .
H72B H 0.6133 0.8277 0.4586 0.045 Uiso 1 1 calc R U . . .
H72C H 0.4731 0.8708 0.4403 0.045 Uiso 1 1 calc R U . . .
C14A C 0.1020(3) 0.8456(2) 0.52711(10) 0.0235(5) Uani 1 1 d . . . . .
H73 H 0.0092 0.8852 0.5355 0.028 Uiso 1 1 calc R U . . .
C7B C 0.6401(3) 0.9127(3) 0.15631(12) 0.0280(6) Uani 1 1 d . . . . .
H74A H 0.6595 0.9533 0.1227 0.034 Uiso 1 1 calc R U . . .
H74B H 0.7249 0.8532 0.1682 0.034 Uiso 1 1 calc R U . . .
C15A C 0.1608(2) 0.7687(2) 0.48440(10) 0.0200(5) Uani 1 1 d . . . . .
C1B C 0.4383(2) 1.1116(2) 0.18633(10) 0.0204(5) Uani 1 1 d . . . . .
C11A C 0.3817(2) 0.7222(2) 0.50213(10) 0.0208(5) Uani 1 1 d . . . . .
C10A C 0.5331(2) 0.6487(3) 0.49048(10) 0.0231(5) Uani 1 1 d . . . . .
H4A H 0.5730 0.6675 0.5168 0.028 Uiso 1 1 calc R U . . .
H4B H 0.5578 0.5573 0.4940 0.028 Uiso 1 1 calc R U . . .
C11B C 0.2995(3) 0.9619(2) 0.00229(10) 0.0222(5) Uani 1 1 d . . . . .
C10B C 0.4326(3) 0.8577(2) 0.01577(10) 0.0244(5) Uani 1 1 d . . . . .
H6A H 0.4642 0.7882 -0.0080 0.029 Uiso 1 1 calc R U . . .
H6B H 0.4977 0.8922 0.0104 0.029 Uiso 1 1 calc R U . . .
C31B C 0.5573(3) 0.7580(3) 0.19607(11) 0.0271(5) Uani 1 1 d . . . . .
H7A H 0.5216 0.8102 0.2264 0.041 Uiso 1 1 calc R U . . .
H7B H 0.6449 0.6911 0.2007 0.041 Uiso 1 1 calc R U . . .
H7C H 0.4993 0.7204 0.1925 0.041 Uiso 1 1 calc R U . . .
C31A C 0.7688(3) 0.5735(3) 0.30898(11) 0.0286(6) Uani 1 1 d . . . . .
H8A H 0.7366 0.5827 0.2757 0.043 Uiso 1 1 calc R U . . .
H8B H 0.8644 0.5232 0.3047 0.043 Uiso 1 1 calc R U . . .
H8C H 0.7465 0.6569 0.3205 0.043 Uiso 1 1 calc R U . . .
C1D C 0.2744(3) 1.0021(3) 0.31375(15) 0.0399(8) Uani 1 1 d . . . . .
H9A H 0.3053 1.0073 0.2766 0.060 Uiso 1 1 calc R U . . .
H9B H 0.3081 1.0442 0.3329 0.060 Uiso 1 1 calc R U . . .
H9C H 0.1782 1.0435 0.3195 0.060 Uiso 1 1 calc R U . . .
C18B C 0.0584(3) 1.0294(3) -0.09744(13) 0.0373(7) Uani 1 1 d . . . . .
H10A H -0.0075 0.9987 -0.0838 0.056 Uiso 1 1 calc R U . . .
H10B H 0.1278 0.9688 -0.1212 0.056 Uiso 1 1 calc R U . . .
H10C H 0.0167 1.1111 -0.1162 0.056 Uiso 1 1 calc R U . . .
C17A C 0.6688(3) 0.3384(3) 0.13912(12) 0.0375(7) Uani 1 1 d . . . . .
H11A H 0.7631 0.3153 0.1330 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6256 0.3996 0.1117 0.056 Uiso 1 1 calc R U . . .
H11C H 0.6555 0.2629 0.1387 0.056 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
Y2 O1B 2.2320(17) . ?
Y2 O3B 2.2785(17) . ?
Y2 O2E 2.3046(18) . ?
Y2 O5B 2.3960(19) . ?
Y2 O8B 2.432(2) . ?
Y2 O6B 2.468(2) . ?
Y2 O9B 2.537(2) . ?
Y2 O2B 2.5383(18) . ?
Y2 O4B 2.5622(18) . ?
Y2 N4B 2.850(2) . ?
Y2 N3B 2.916(2) . ?
Y2 Zn2 3.3293(4) . ?
Y1 O1A 2.2184(17) . ?
Y1 O2D 2.2995(18) . ?
Y1 O3A 2.3172(16) . ?
Y1 O8A 2.4278(18) . ?
Y1 O5A 2.431(2) . ?
Y1 O6A 2.4500(18) . ?
Y1 O4A 2.4752(18) . ?
Y1 O9A 2.4823(19) . ?
Y1 O2A 2.5683(18) . ?
Y1 N4A 2.867(2) . ?
Y1 N3A 2.884(2) . ?
Y1 Zn1 3.3164(4) . ?
Zn2 O1E 1.9865(18) . ?
Zn2 O1B 2.0342(18) . ?
Zn2 O3B 2.0378(17) . ?
Zn2 N1B 2.112(2) . ?
Zn2 N2B 2.134(2) . ?
Zn1 O1D 1.9658(18) . ?
Zn1 O3A 2.0344(17) . ?
Zn1 O1A 2.0482(18) . ?
Zn1 N1A 2.101(2) . ?
Zn1 N2A 2.147(2) . ?
O2E C2E 1.252(3) . ?
O6A N4A 1.264(3) . ?
O1A C1A 1.341(3) . ?
O2B C2B 1.404(3) . ?
O2B C21B 1.437(3) . ?
O8A N3A 1.259(3) . ?
O3A C16A 1.335(3) . ?
N4A O7A 1.222(3) . ?
N4A O5A 1.267(3) . ?
O3B C16B 1.341(3) . ?
O1E C2E 1.269(3) . ?
N2B C32B 1.484(4) . ?
N2B C9B 1.488(3) . ?
N2B C10B 1.502(3) . ?
O2D C2D 1.253(3) . ?
O2A C2A 1.401(3) . ?
O2A C21A 1.442(3) . ?
O4B C15B 1.393(3) . ?
O4B C41B 1.436(3) . ?
O5B N4B 1.282(3) . ?
O1B C1B 1.341(3) . ?
O7B N4B 1.219(3) . ?
O4A C15A 1.392(3) . ?
O4A C41A 1.449(3) . ?
O1D C2D 1.264(3) . ?
O10B N3B 1.219(3) . ?
O6B N4B 1.257(3) . ?
O10A N3A 1.218(3) . ?
N2A C32A 1.483(3) . ?
N2A C10A 1.490(3) . ?
N2A C9A 1.497(3) . ?
O9A N3A 1.282(3) . ?
N1B C31B 1.477(3) . ?
N1B C7B 1.494(4) . ?
N1B C8B 1.495(3) . ?
O8B N3B 1.274(3) . ?
N1A C8A 1.481(3) . ?
N1A C31A 1.482(3) . ?
N1A C7A 1.497(3) . ?
C12A C11A 1.389(4) . ?
C12A C13A 1.394(4) . ?
C1E C2E 1.510(4) . ?
C5B C4B 1.390(4) . ?
C5B C6B 1.397(4) . ?
C7A C6A 1.505(4) . ?
C1A C6A 1.396(4) . ?
C1A C2A 1.397(4) . ?
C3B C2B 1.378(4) . ?
C3B C4B 1.399(4) . ?
C4A C5A 1.391(4) . ?
C4A C3A 1.410(4) . ?
C4A C17A 1.505(4) . ?
C5A C6A 1.396(4) . ?
O9B N3B 1.258(3) . ?
C9A C8A 1.525(4) . ?
C15B C14B 1.384(4) . ?
C15B C16B 1.399(3) . ?
C14B C13B 1.405(4) . ?
C2A C3A 1.382(4) . ?
C13B C12B 1.387(4) . ?
C13B C18B 1.507(4) . ?
C18A C13A 1.507(4) . ?
C12B C11B 1.400(4) . ?
C2D C1D 1.501(4) . ?
C13A C14A 1.407(4) . ?
C2B C1B 1.388(4) . ?
C17B C4B 1.514(4) . ?
C9B C8B 1.514(4) . ?
C16B C11B 1.401(3) . ?
C6B C1B 1.395(3) . ?
C6B C7B 1.506(4) . ?
C16A C11A 1.405(3) . ?
C16A C15A 1.408(3) . ?
C14A C15A 1.377(4) . ?
C11A C10A 1.518(3) . ?
C11B C10B 1.510(4) . ?

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
O1B Y2 O3B 65.36(6) . . ?
O1B Y2 O2E 83.41(6) . . ?
O3B Y2 O2E 82.20(6) . . ?
O1B Y2 O5B 111.62(7) . . ?
O3B Y2 O5B 83.99(6) . . ?
O2E Y2 O5B 152.87(7) . . ?
O1B Y2 O8B 142.46(7) . . ?
O3B Y2 O8B 136.57(7) . . ?
O2E Y2 O8B 73.24(7) . . ?
O5B Y2 O8B 102.05(8) . . ?
O1B Y2 O6B 75.32(6) . . ?
O3B Y2 O6B 101.86(7) . . ?
O2E Y2 O6B 153.97(7) . . ?
O5B Y2 O6B 52.39(7) . . ?
O8B Y2 O6B 115.95(7) . . ?
O1B Y2 O9B 125.97(8) . . ?
O3B Y2 O9B 154.80(7) . . ?
O2E Y2 O9B 119.41(7) . . ?
O5B Y2 O9B 70.94(8) . . ?
O8B Y2 O9B 51.00(8) . . ?
O6B Y2 O9B 64.96(8) . . ?
O1B Y2 O2B 65.68(6) . . ?
O3B Y2 O2B 129.14(6) . . ?
O2E Y2 O2B 79.46(6) . . ?
O5B Y2 O2B 126.91(6) . . ?
O8B Y2 O2B 81.18(7) . . ?
O6B Y2 O2B 78.20(7) . . ?
O9B Y2 O2B 71.36(8) . . ?
O1B Y2 O4B 129.53(6) . . ?
O3B Y2 O4B 64.63(6) . . ?
O2E Y2 O4B 83.66(6) . . ?
O5B Y2 O4B 69.33(6) . . ?
O8B Y2 O4B 77.30(7) . . ?
O6B Y2 O4B 121.53(6) . . ?
O9B Y2 O4B 102.71(8) . . ?
O2B Y2 O4B 155.72(6) . . ?
O1B Y2 N4B 95.36(6) . . ?
O3B Y2 N4B 95.72(6) . . ?
O2E Y2 N4B 177.88(7) . . ?
O5B Y2 N4B 26.52(7) . . ?
O8B Y2 N4B 108.68(7) . . ?
O6B Y2 N4B 26.10(7) . . ?
O9B Y2 N4B 62.71(7) . . ?
O2B Y2 N4B 101.63(6) . . ?
O4B Y2 N4B 95.84(6) . . ?
O1B Y2 N3B 138.70(7) . . ?
O3B Y2 N3B 155.73(6) . . ?
O2E Y2 N3B 95.98(7) . . ?
O5B Y2 N3B 87.20(7) . . ?
O8B Y2 N3B 25.58(7) . . ?
O6B Y2 N3B 90.39(7) . . ?
O9B Y2 N3B 25.48(8) . . ?
O2B Y2 N3B 73.59(6) . . ?
O4B Y2 N3B 91.10(6) . . ?
N4B Y2 N3B 86.08(7) . . ?
O1B Y2 Zn2 36.62(5) . . ?
O3B Y2 Zn2 36.96(4) . . ?
O2E Y2 Zn2 63.53(5) . . ?
O5B Y2 Zn2 115.02(5) . . ?
O8B Y2 Zn2 136.69(6) . . ?
O6B Y2 Zn2 104.48(5) . . ?
O9B Y2 Zn2 162.26(6) . . ?
O2B Y2 Zn2 92.98(4) . . ?
O4B Y2 Zn2 94.97(4) . . ?
N4B Y2 Zn2 114.51(5) . . ?
N3B Y2 Zn2 157.70(5) . . ?
O1A Y1 O2D 84.49(7) . . ?
O1A Y1 O3A 65.99(6) . . ?
O2D Y1 O3A 77.50(6) . . ?
O1A Y1 O8A 134.28(6) . . ?
O2D Y1 O8A 66.49(6) . . ?
O3A Y1 O8A 133.31(6) . . ?
O1A Y1 O5A 77.33(7) . . ?
O2D Y1 O5A 155.46(7) . . ?
O3A Y1 O5A 109.08(7) . . ?
O8A Y1 O5A 116.11(7) . . ?
O1A Y1 O6A 102.38(7) . . ?
O2D Y1 O6A 150.18(7) . . ?
O3A Y1 O6A 79.01(6) . . ?
O8A Y1 O6A 120.55(6) . . ?
O5A Y1 O6A 52.04(7) . . ?
O1A Y1 O4A 132.25(6) . . ?
O2D Y1 O4A 83.69(7) . . ?
O3A Y1 O4A 66.30(6) . . ?
O8A Y1 O4A 80.68(6) . . ?
O5A Y1 O4A 120.77(6) . . ?
O6A Y1 O4A 70.13(6) . . ?
O1A Y1 O9A 141.77(7) . . ?
O2D Y1 O9A 118.19(6) . . ?
O3A Y1 O9A 144.56(7) . . ?
O8A Y1 O9A 51.83(6) . . ?
O5A Y1 O9A 70.59(7) . . ?
O6A Y1 O9A 73.69(6) . . ?
O4A Y1 O9A 83.23(7) . . ?
O1A Y1 O2A 65.69(6) . . ?
O2D Y1 O2A 85.71(7) . . ?
O3A Y1 O2A 129.94(6) . . ?
O8A Y1 O2A 77.15(6) . . ?
O5A Y1 O2A 71.89(6) . . ?
O6A Y1 O2A 123.71(6) . . ?
O4A Y1 O2A 157.75(6) . . ?
O9A Y1 O2A 84.64(7) . . ?
O1A Y1 N4A 89.25(7) . . ?
O2D Y1 N4A 170.78(7) . . ?
O3A Y1 N4A 93.78(7) . . ?
O8A Y1 N4A 122.54(6) . . ?
O5A Y1 N4A 26.05(7) . . ?
O6A Y1 N4A 26.01(7) . . ?
O4A Y1 N4A 95.62(7) . . ?
O9A Y1 N4A 70.74(7) . . ?
O2A Y1 N4A 97.89(7) . . ?
O1A Y1 N3A 146.85(7) . . ?
O2D Y1 N3A 91.90(6) . . ?
O3A Y1 N3A 145.12(6) . . ?
O8A Y1 N3A 25.61(6) . . ?
O5A Y1 N3A 94.37(7) . . ?
O6A Y1 N3A 97.00(6) . . ?
O4A Y1 N3A 79.66(6) . . ?
O9A Y1 N3A 26.29(6) . . ?
O2A Y1 N3A 81.20(6) . . ?
N4A Y1 N3A 97.02(7) . . ?
O1A Y1 Zn1 37.17(5) . . ?
O2D Y1 Zn1 61.09(4) . . ?
O3A Y1 Zn1 37.28(4) . . ?
O8A Y1 Zn1 127.29(4) . . ?
O5A Y1 Zn1 109.35(5) . . ?
O6A Y1 Zn1 107.79(5) . . ?
O4A Y1 Zn1 98.29(4) . . ?
O9A Y1 Zn1 178.16(5) . . ?
O2A Y1 Zn1 93.58(4) . . ?
N4A Y1 Zn1 110.07(5) . . ?
N3A Y1 Zn1 152.89(5) . . ?
O1E Zn2 O1B 103.27(7) . . ?
O1E Zn2 O3B 106.90(7) . . ?
O1B Zn2 O3B 73.48(7) . . ?
O1E Zn2 N1B 112.27(8) . . ?
O1B Zn2 N1B 89.89(8) . . ?
O3B Zn2 N1B 140.03(8) . . ?
O1E Zn2 N2B 102.45(8) . . ?
O1B Zn2 N2B 153.48(8) . . ?
O3B Zn2 N2B 92.93(8) . . ?
N1B Zn2 N2B 86.31(9) . . ?
O1E Zn2 Y2 87.95(5) . . ?
O1B Zn2 Y2 40.88(5) . . ?
O3B Zn2 Y2 42.24(5) . . ?
N1B Zn2 Y2 130.67(6) . . ?
N2B Zn2 Y2 134.50(6) . . ?
O1D Zn1 O3A 109.89(7) . . ?
O1D Zn1 O1A 103.86(8) . . ?
O3A Zn1 O1A 74.50(7) . . ?
O1D Zn1 N1A 111.74(8) . . ?
O3A Zn1 N1A 137.98(8) . . ?
O1A Zn1 N1A 90.24(8) . . ?
O1D Zn1 N2A 98.28(8) . . ?
O3A Zn1 N2A 93.04(7) . . ?
O1A Zn1 N2A 157.21(8) . . ?
N1A Zn1 N2A 86.51(9) . . ?
O1D Zn1 Y1 89.74(5) . . ?
O3A Zn1 Y1 43.62(5) . . ?
O1A Zn1 Y1 40.87(5) . . ?
N1A Zn1 Y1 130.89(6) . . ?
N2A Zn1 Y1 135.25(6) . . ?
C2E O2E Y2 141.82(17) . . ?
N4A O6A Y1 95.74(15) . . ?
C1A O1A Zn1 118.83(15) . . ?
C1A O1A Y1 126.69(15) . . ?
Zn1 O1A Y1 101.95(8) . . ?
C2B O2B C21B 115.1(2) . . ?
C2B O2B Y2 114.84(15) . . ?
C21B O2B Y2 126.66(15) . . ?
N3A O8A Y1 97.92(14) . . ?
C16A O3A Zn1 120.43(14) . . ?
C16A O3A Y1 122.02(14) . . ?
Zn1 O3A Y1 99.10(7) . . ?
O7A N4A O6A 121.7(3) . . ?
O7A N4A O5A 122.7(3) . . ?
O6A N4A O5A 115.6(2) . . ?
O7A N4A Y1 176.6(2) . . ?
O6A N4A Y1 58.25(12) . . ?
O5A N4A Y1 57.40(13) . . ?
C16B O3B Zn2 121.02(15) . . ?
C16B O3B Y2 126.49(15) . . ?
Zn2 O3B Y2 100.80(7) . . ?
C2E O1E Zn2 121.20(17) . . ?
C32B N2B C9B 108.2(2) . . ?
C32B N2B C10B 109.5(2) . . ?
C9B N2B C10B 110.7(2) . . ?
C32B N2B Zn2 115.02(17) . . ?
C9B N2B Zn2 104.83(17) . . ?
C10B N2B Zn2 108.43(15) . . ?
C2D O2D Y1 143.87(17) . . ?
C2A O2A C21A 115.7(2) . . ?
C2A O2A Y1 114.54(14) . . ?
C21A O2A Y1 128.51(15) . . ?
C15B O4B C41B 115.6(2) . . ?
C15B O4B Y2 116.71(14) . . ?
C41B O4B Y2 126.65(16) . . ?
N4B O5B Y2 96.90(15) . . ?
C1B O1B Zn2 120.91(15) . . ?
C1B O1B Y2 125.81(15) . . ?
Zn2 O1B Y2 102.49(7) . . ?
C15A O4A C41A 115.3(2) . . ?
C15A O4A Y1 116.77(14) . . ?
C41A O4A Y1 125.10(16) . . ?
C2D O1D Zn1 117.22(16) . . ?
N4B O6B Y2 94.17(15) . . ?
O7B N4B O6B 122.8(2) . . ?
O7B N4B O5B 121.6(2) . . ?
O6B N4B O5B 115.5(2) . . ?
O7B N4B Y2 173.08(19) . . ?
O6B N4B Y2 59.72(13) . . ?
O5B N4B Y2 56.58(12) . . ?
C32A N2A C10A 109.3(2) . . ?
C32A N2A C9A 109.5(2) . . ?
C10A N2A C9A 109.90(19) . . ?
C32A N2A Zn1 113.40(16) . . ?
C10A N2A Zn1 109.94(15) . . ?
C9A N2A Zn1 104.64(16) . . ?
N3A O9A Y1 94.65(14) . . ?
C31B N1B C7B 109.7(2) . . ?
C31B N1B C8B 111.1(2) . . ?
C7B N1B C8B 108.7(2) . . ?
C31B N1B Zn2 111.27(17) . . ?
C7B N1B Zn2 114.05(15) . . ?
C8B N1B Zn2 101.79(16) . . ?
N4A O5A Y1 96.55(16) . . ?
N3B O8B Y2 98.95(16) . . ?
C8A N1A C31A 111.4(2) . . ?
C8A N1A C7A 110.9(2) . . ?
C31A N1A C7A 109.2(2) . . ?
C8A N1A Zn1 100.76(16) . . ?
C31A N1A Zn1 111.02(16) . . ?
C7A N1A Zn1 113.37(15) . . ?
C11A C12A C13A 122.2(2) . . ?
C4B C5B C6B 121.3(2) . . ?
N1A C7A C6A 113.3(2) . . ?
O1A C1A C6A 121.3(2) . . ?
O1A C1A C2A 119.3(2) . . ?
C6A C1A C2A 119.5(2) . . ?
C2B C3B C4B 119.3(3) . . ?
C5A C4A C3A 118.9(2) . . ?
C5A C4A C17A 121.4(3) . . ?
C3A C4A C17A 119.6(3) . . ?
C4A C5A C6A 121.7(2) . . ?
N3B O9B Y2 94.37(17) . . ?
N2A C9A C8A 111.8(2) . . ?
O10A N3A O8A 122.2(2) . . ?
O10A N3A O9A 122.5(2) . . ?
O8A N3A O9A 115.3(2) . . ?
O10A N3A Y1 174.4(2) . . ?
O8A N3A Y1 56.48(12) . . ?
O9A N3A Y1 59.07(12) . . ?
C14B C15B O4B 125.2(2) . . ?
C14B C15B C16B 121.5(2) . . ?
O4B C15B C16B 113.4(2) . . ?
O10B N3B O9B 122.4(3) . . ?
O10B N3B O8B 121.9(3) . . ?
O9B N3B O8B 115.4(2) . . ?
O10B N3B Y2 170.8(2) . . ?
O9B N3B Y2 60.15(14) . . ?
O8B N3B Y2 55.47(13) . . ?
C15B C14B C13B 119.6(2) . . ?
C3A C2A C1A 121.5(2) . . ?
C3A C2A O2A 125.0(2) . . ?
C1A C2A O2A 113.4(2) . . ?
C12B C13B C14B 118.8(2) . . ?
C12B C13B C18B 120.8(3) . . ?
C14B C13B C18B 120.4(3) . . ?
O2E C2E O1E 125.0(2) . . ?
O2E C2E C1E 118.5(2) . . ?
O1E C2E C1E 116.5(2) . . ?
C13B C12B C11B 122.1(3) . . ?
O2D C2D O1D 124.8(2) . . ?
O2D C2D C1D 118.3(2) . . ?
O1D C2D C1D 116.9(2) . . ?
C12A C13A C14A 118.3(2) . . ?
C12A C13A C18A 122.1(2) . . ?
C14A C13A C18A 119.6(2) . . ?
C3B C2B C1B 121.9(2) . . ?
C3B C2B O2B 124.6(2) . . ?
C1B C2B O2B 113.5(2) . . ?
N2B C9B C8B 111.7(2) . . ?
C5A C6A C1A 119.0(2) . . ?
C5A C6A C7A 123.0(2) . . ?
C1A C6A C7A 117.9(2) . . ?
C5B C4B C3B 119.2(3) . . ?
C5B C4B C17B 121.6(3) . . ?
C3B C4B C17B 119.2(3) . . ?
N1A C8A C9A 111.5(2) . . ?
O3B C16B C15B 118.7(2) . . ?
O3B C16B C11B 122.1(2) . . ?
C15B C16B C11B 119.2(2) . . ?
C1B C6B C5B 119.0(3) . . ?
C1B C6B C7B 118.4(2) . . ?
C5B C6B C7B 122.5(2) . . ?
O3A C16A C11A 122.7(2) . . ?
O3A C16A C15A 118.9(2) . . ?
C11A C16A C15A 118.3(2) . . ?
C2A C3A C4A 119.4(2) . . ?
N1B C8B C9B 110.6(2) . . ?
C15A C14A C13A 119.9(2) . . ?
N1B C7B C6B 113.4(2) . . ?
C14A C15A O4A 124.0(2) . . ?
C14A C15A C16A 121.9(2) . . ?
O4A C15A C16A 114.1(2) . . ?
O1B C1B C2B 118.9(2) . . ?
O1B C1B C6B 121.8(2) . . ?
C2B C1B C6B 119.2(2) . . ?
C12A C11A C16A 119.3(2) . . ?
C12A C11A C10A 121.2(2) . . ?
C16A C11A C10A 119.5(2) . . ?
N2A C10A C11A 113.9(2) . . ?
C12B C11B C16B 118.7(2) . . ?
C12B C11B C10B 121.1(2) . . ?
C16B C11B C10B 120.1(2) . . ?
N2B C10B C11B 112.1(2) . . ?

_refine_diff_density_max         0.865
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.084

_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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1503433'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 Dy N4 O12 Zn'
_chemical_formula_sum            'C24 H33 Dy N4 O12 Zn'
_chemical_formula_weight         797.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.3119(4)
_cell_length_b                   11.6798(6)
_cell_length_c                   25.6158(10)
_cell_angle_alpha                82.889(4)
_cell_angle_beta                 79.959(3)
_cell_angle_gamma                62.936(4)
_cell_volume                     2963.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23604
_cell_measurement_theta_min      3.509
_cell_measurement_theta_max      76.590

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2284
_exptl_crystal_size_mid          0.1320
_exptl_crystal_size_min          0.0644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    14.914
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_reflns_number            23604
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.509
_diffrn_reflns_theta_max         76.590
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12100
_reflns_number_gt                11227
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+2.3362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12100
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_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 0.78220(2) 0.86832(2) 0.63039(2) 0.01286(5) Uani 1 1 d . . . . .
Dy2 Dy 0.80887(2) 0.22519(2) 0.88227(2) 0.01395(5) Uani 1 1 d . . . . .
Zn1 Zn 0.49371(4) 0.86424(4) 0.62299(2) 0.01380(9) Uani 1 1 d . . . . .
Zn2 Zn 0.62820(4) 0.54484(4) 0.87674(2) 0.01436(9) Uani 1 1 d . . . . .
N1A N 0.2968(3) 0.9909(3) 0.65098(11) 0.0170(5) Uani 1 1 d . . . . .
N1B N 0.4378(3) 0.6606(3) 0.85279(11) 0.0187(6) Uani 1 1 d . . . . .
N2A N 0.4102(3) 0.8201(3) 0.56349(11) 0.0191(6) Uani 1 1 d . . . . .
N2B N 0.5817(3) 0.6944(3) 0.92850(11) 0.0206(6) Uani 1 1 d . . . . .
N3A N 1.0499(3) 0.7555(3) 0.65885(12) 0.0206(6) Uani 1 1 d . . . . .
N3B N 0.6720(3) 0.0924(3) 0.94695(12) 0.0211(6) Uani 1 1 d . . . . .
N4A N 0.7708(3) 1.1148(3) 0.58976(13) 0.0248(6) Uani 1 1 d . . . . .
N4B N 1.0155(3) -0.0264(3) 0.84801(13) 0.0268(7) Uani 1 1 d . . . . .
O1B O 0.6199(2) 0.3850(2) 0.85674(9) 0.0160(4) Uani 1 1 d . . . . .
O1A O 0.5632(2) 0.9658(2) 0.65854(9) 0.0167(5) Uani 1 1 d . . . . .
O1D O 0.5544(2) 0.6972(2) 0.66386(10) 0.0223(5) Uani 1 1 d . . . . .
O1E O 0.7736(3) 0.5560(2) 0.82388(10) 0.0200(5) Uani 1 1 d . . . . .
O2B O 0.7634(2) 0.2028(2) 0.79052(9) 0.0169(5) Uani 1 1 d . . . . .
O2A O 0.7224(2) 0.9141(2) 0.72999(9) 0.0171(4) Uani 1 1 d . . . . .
O2D O 0.7607(3) 0.6811(2) 0.65567(11) 0.0229(5) Uani 1 1 d . . . . .
O2E O 0.9067(2) 0.3444(2) 0.83007(10) 0.0198(5) Uani 1 1 d . . . . .
O3B O 0.7158(2) 0.4032(2) 0.93215(9) 0.0159(4) Uani 1 1 d . . . . .
O3A O 0.6487(2) 0.8689(2) 0.57067(9) 0.0146(4) Uani 1 1 d . . . . .
O4B O 0.9462(2) 0.2228(2) 0.95252(9) 0.0175(5) Uani 1 1 d . . . . .
O4A O 0.9104(2) 0.7535(2) 0.54816(9) 0.0175(5) Uani 1 1 d . . . . .
O5A O 0.7422(3) 1.0898(3) 0.63860(11) 0.0298(6) Uani 1 1 d . . . . .
O5B O 0.6423(3) 0.1370(3) 0.90160(12) 0.0312(6) Uani 1 1 d . . . . .
O6A O 0.8117(3) 1.0209(2) 0.55993(10) 0.0227(5) Uani 1 1 d . . . . .
O6B O 0.7517(3) 0.1244(3) 0.96431(10) 0.0242(5) Uani 1 1 d . . . . .
O7A O 0.7588(4) 1.2210(3) 0.57232(15) 0.0465(9) Uani 1 1 d . . . . .
O7B O 0.6266(3) 0.0237(3) 0.97420(12) 0.0355(7) Uani 1 1 d . . . . .
O8A O 0.9739(2) 0.7005(2) 0.66874(10) 0.0198(5) Uani 1 1 d . . . . .
O9A O 0.9970(3) 0.8706(3) 0.63904(12) 0.0284(6) Uani 1 1 d . . . . .
O9B O 1.0346(3) 0.0739(3) 0.84533(13) 0.0317(6) Uani 1 1 d . . . . .
O10A O 1.1660(3) 0.7012(3) 0.66692(14) 0.0349(7) Uani 1 1 d . . . . .
O10B O 1.0950(3) -0.1234(3) 0.82639(13) 0.0350(7) Uani 1 1 d . . . . .
C1A C 0.5055(3) 1.0086(3) 0.70724(13) 0.0169(6) Uani 1 1 d . . . . .
C1B C 0.5656(3) 0.3870(3) 0.81408(13) 0.0150(6) Uani 1 1 d . . . . .
C1D C 0.7267(4) 0.4966(4) 0.6860(2) 0.0339(9) Uani 1 1 d . . . . .
H1D1 H 0.6523 0.4758 0.6933 0.051 Uiso 1 1 calc R U . . .
H1D2 H 0.7917 0.4431 0.6590 0.051 Uiso 1 1 calc R U . . .
H1D3 H 0.7669 0.4820 0.7178 0.051 Uiso 1 1 calc R U . . .
C1F C 0.9851(4) 0.4768(4) 0.77096(15) 0.0274(8) Uani 1 1 d . . . . .
H1F1 H 0.9522 0.5665 0.7601 0.041 Uiso 1 1 calc R U . . .
H1F2 H 1.0658 0.4490 0.7865 0.041 Uiso 1 1 calc R U . . .
H1F3 H 1.0036 0.4277 0.7406 0.041 Uiso 1 1 calc R U . . .
C2A C 0.5856(3) 0.9842(3) 0.74688(13) 0.0161(6) Uani 1 1 d . . . . .
C2B C 0.6359(3) 0.2912(3) 0.77783(13) 0.0160(6) Uani 1 1 d . . . . .
C2D C 0.6785(4) 0.6356(3) 0.66719(14) 0.0208(7) Uani 1 1 d . . . . .
C2F C 0.8810(3) 0.4568(3) 0.81124(13) 0.0189(6) Uani 1 1 d . . . . .
C3A C 0.5302(4) 1.0320(3) 0.79697(13) 0.0187(6) Uani 1 1 d . . . . .
H3A H 0.5850 1.0171 0.8227 0.022 Uiso 1 1 calc R U . . .
C3B C 0.5845(4) 0.2872(3) 0.73362(14) 0.0203(7) Uani 1 1 d . . . . .
H3B H 0.6330 0.2210 0.7105 0.024 Uiso 1 1 calc R U . . .
C4A C 0.3910(4) 1.1027(3) 0.80843(13) 0.0206(7) Uani 1 1 d . . . . .
C4B C 0.4594(4) 0.3831(4) 0.72386(15) 0.0243(7) Uani 1 1 d . . . . .
C5A C 0.3113(4) 1.1227(3) 0.76942(14) 0.0218(7) Uani 1 1 d . . . . .
H5A H 0.2187 1.1665 0.7775 0.026 Uiso 1 1 calc R U . . .
C5B C 0.3894(4) 0.4815(3) 0.75907(16) 0.0243(7) Uani 1 1 d . . . . .
H5B H 0.3064 0.5466 0.7522 0.029 Uiso 1 1 calc R U . . .
C6A C 0.3667(4) 1.0787(3) 0.71837(14) 0.0198(7) Uani 1 1 d . . . . .
C6B C 0.4408(3) 0.4848(3) 0.80462(14) 0.0195(7) Uani 1 1 d . . . . .
C7A C 0.2846(4) 1.1081(3) 0.67374(14) 0.0220(7) Uani 1 1 d . . . . .
H7A1 H 0.1912 1.1605 0.6867 0.026 Uiso 1 1 calc R U . . .
H7A2 H 0.3123 1.1582 0.6457 0.026 Uiso 1 1 calc R U . . .
C7B C 0.3652(3) 0.5862(3) 0.84471(15) 0.0225(7) Uani 1 1 d . . . . .
H7B1 H 0.2797 0.6455 0.8332 0.027 Uiso 1 1 calc R U . . .
H7B2 H 0.3472 0.5451 0.8784 0.027 Uiso 1 1 calc R U . . .
C8A C 0.2341(3) 1.0252(4) 0.60134(14) 0.0211(7) Uani 1 1 d . . . . .
H8A1 H 0.2679 1.0784 0.5777 0.025 Uiso 1 1 calc R U . . .
H8A2 H 0.1380 1.0748 0.6098 0.025 Uiso 1 1 calc R U . . .
C8B C 0.3662(4) 0.7417(4) 0.89937(14) 0.0263(8) Uani 1 1 d . . . . .
H8B1 H 0.3455 0.6899 0.9287 0.032 Uiso 1 1 calc R U . . .
H8B2 H 0.2824 0.8111 0.8903 0.032 Uiso 1 1 calc R U . . .
C9A C 0.2637(3) 0.9056(4) 0.57333(14) 0.0216(7) Uani 1 1 d . . . . .
H9A1 H 0.2193 0.8584 0.5949 0.026 Uiso 1 1 calc R U . . .
H9A2 H 0.2279 0.9313 0.5397 0.026 Uiso 1 1 calc R U . . .
C9B C 0.4503(4) 0.7977(3) 0.91636(14) 0.0265(8) Uani 1 1 d . . . . .
H9B1 H 0.4643 0.8556 0.8882 0.032 Uiso 1 1 calc R U . . .
H9B2 H 0.4028 0.8469 0.9476 0.032 Uiso 1 1 calc R U . . .
C10A C 0.4674(3) 0.8502(3) 0.50948(13) 0.0178(6) Uani 1 1 d . . . . .
H10A H 0.4422 0.9418 0.5057 0.021 Uiso 1 1 calc R U . . .
H10B H 0.4279 0.8306 0.4832 0.021 Uiso 1 1 calc R U . . .
C10B C 0.5721(4) 0.6421(3) 0.98466(13) 0.0213(7) Uani 1 1 d . . . . .
H10C H 0.5065 0.6084 0.9900 0.026 Uiso 1 1 calc R U . . .
H10D H 0.5407 0.7117 1.0084 0.026 Uiso 1 1 calc R U . . .
C11A C 0.6172(3) 0.7778(3) 0.49814(13) 0.0170(6) Uani 1 1 d . . . . .
C11B C 0.7037(4) 0.5373(3) 0.99879(13) 0.0181(6) Uani 1 1 d . . . . .
C12A C 0.6783(4) 0.6971(3) 0.45511(14) 0.0206(7) Uani 1 1 d . . . . .
H12A H 0.6245 0.6846 0.4351 0.025 Uiso 1 1 calc R U . . .
C12B C 0.7634(4) 0.5504(4) 1.03953(14) 0.0228(7) Uani 1 1 d . . . . .
H12B H 0.7220 0.6265 1.0574 0.027 Uiso 1 1 calc R U . . .
C13A C 0.8163(4) 0.6355(3) 0.44159(14) 0.0216(7) Uani 1 1 d . . . . .
C13B C 0.8827(4) 0.4534(4) 1.05427(14) 0.0229(7) Uani 1 1 d . . . . .
C14A C 0.8969(3) 0.6539(3) 0.47218(13) 0.0191(7) Uani 1 1 d . . . . .
H14A H 0.9896 0.6143 0.4637 0.023 Uiso 1 1 calc R U . . .
C14B C 0.9469(4) 0.3408(3) 1.02630(14) 0.0205(7) Uani 1 1 d . . . . .
H14B H 1.0270 0.2749 1.0355 0.025 Uiso 1 1 calc R U . . .
C15A C 0.8377(3) 0.7317(3) 0.51541(12) 0.0150(6) Uani 1 1 d . . . . .
C15B C 0.8909(3) 0.3275(3) 0.98485(13) 0.0171(6) Uani 1 1 d . . . . .
C16A C 0.6993(3) 0.7943(3) 0.52901(12) 0.0150(6) Uani 1 1 d . . . . .
C16B C 0.7679(3) 0.4235(3) 0.97104(12) 0.0151(6) Uani 1 1 d . . . . .
C17A C 0.3313(5) 1.1618(4) 0.86179(15) 0.0335(9) Uani 1 1 d . . . . .
H17A H 0.4012 1.1375 0.8834 0.050 Uiso 1 1 calc R U . . .
H17B H 0.2871 1.2538 0.8568 0.050 Uiso 1 1 calc R U . . .
H17C H 0.2677 1.1315 0.8791 0.050 Uiso 1 1 calc R U . . .
C17B C 0.4024(5) 0.3810(4) 0.6748(2) 0.0392(11) Uani 1 1 d . . . . .
H17D H 0.3160 0.4533 0.6740 0.059 Uiso 1 1 calc R U . . .
H17E H 0.4614 0.3857 0.6437 0.059 Uiso 1 1 calc R U . . .
H17F H 0.3938 0.3027 0.6758 0.059 Uiso 1 1 calc R U . . .
C18A C 0.8798(4) 0.5528(4) 0.39408(16) 0.0295(8) Uani 1 1 d . . . . .
H18A H 0.9754 0.5185 0.3910 0.044 Uiso 1 1 calc R U . . .
H18B H 0.8550 0.4834 0.3985 0.044 Uiso 1 1 calc R U . . .
H18C H 0.8491 0.6041 0.3625 0.044 Uiso 1 1 calc R U . . .
C18B C 0.9413(4) 0.4683(4) 1.09993(17) 0.0338(9) Uani 1 1 d . . . . .
H18D H 1.0233 0.3926 1.1045 0.051 Uiso 1 1 calc R U . . .
H18E H 0.9591 0.5420 1.0927 0.051 Uiso 1 1 calc R U . . .
H18F H 0.8789 0.4797 1.1318 0.051 Uiso 1 1 calc R U . . .
C21A C 0.8056(4) 0.8570(4) 0.77177(14) 0.0264(8) Uani 1 1 d . . . . .
H21A H 0.8973 0.8111 0.7565 0.040 Uiso 1 1 calc R U . . .
H21B H 0.7971 0.9235 0.7929 0.040 Uiso 1 1 calc R U . . .
H21C H 0.7777 0.7986 0.7938 0.040 Uiso 1 1 calc R U . . .
C21B C 0.8614(4) 0.1455(4) 0.74572(15) 0.0274(8) Uani 1 1 d . . . . .
H21D H 0.9451 0.0868 0.7578 0.041 Uiso 1 1 calc R U . . .
H21E H 0.8313 0.0998 0.7269 0.041 Uiso 1 1 calc R U . . .
H21F H 0.8733 0.2117 0.7225 0.041 Uiso 1 1 calc R U . . .
C31A C 0.2327(4) 0.9258(4) 0.69146(14) 0.0235(7) Uani 1 1 d . . . . .
H31A H 0.2747 0.9046 0.7231 0.035 Uiso 1 1 calc R U . . .
H31B H 0.1392 0.9825 0.6996 0.035 Uiso 1 1 calc R U . . .
H31C H 0.2430 0.8485 0.6777 0.035 Uiso 1 1 calc R U . . .
C31B C 0.4471(4) 0.7408(3) 0.80417(13) 0.0211(7) Uani 1 1 d . . . . .
H31D H 0.4935 0.6865 0.7748 0.032 Uiso 1 1 calc R U . . .
H31E H 0.3587 0.8006 0.7968 0.032 Uiso 1 1 calc R U . . .
H31F H 0.4953 0.7873 0.8094 0.032 Uiso 1 1 calc R U . . .
C32A C 0.4340(4) 0.6834(4) 0.56696(16) 0.0260(8) Uani 1 1 d . . . . .
H32A H 0.5285 0.6285 0.5606 0.039 Uiso 1 1 calc R U . . .
H32B H 0.3986 0.6627 0.6017 0.039 Uiso 1 1 calc R U . . .
H32C H 0.3903 0.6707 0.5408 0.039 Uiso 1 1 calc R U . . .
C32B C 0.6790(5) 0.7491(4) 0.92048(15) 0.0288(8) Uani 1 1 d . . . . .
H32D H 0.7648 0.6835 0.9282 0.043 Uiso 1 1 calc R U . . .
H32E H 0.6866 0.7812 0.8843 0.043 Uiso 1 1 calc R U . . .
H32F H 0.6486 0.8183 0.9438 0.043 Uiso 1 1 calc R U . . .
C41A C 1.0396(4) 0.7441(4) 0.52377(16) 0.0293(8) Uani 1 1 d . . . . .
H41A H 1.0818 0.7606 0.5494 0.044 Uiso 1 1 calc R U . . .
H41B H 1.0949 0.6592 0.5113 0.044 Uiso 1 1 calc R U . . .
H41C H 1.0279 0.8063 0.4944 0.044 Uiso 1 1 calc R U . . .
C41B C 1.0662(4) 0.1166(4) 0.96763(16) 0.0276(8) Uani 1 1 d . . . . .
H41D H 1.0971 0.0493 0.9434 0.041 Uiso 1 1 calc R U . . .
H41E H 1.1341 0.1449 0.9667 0.041 Uiso 1 1 calc R U . . .
H41F H 1.0478 0.0846 1.0029 0.041 Uiso 1 1 calc R U . . .
O8B1 O 0.8967(12) -0.0080(11) 0.8670(4) 0.0210(19) Uani 0.5 1 d . . P A 1
O8B2 O 0.9168(17) -0.0218(15) 0.8811(6) 0.076(6) Uani 0.5 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1A 2.229(2) . ?
Dy1 O2D 2.310(2) . ?
Dy1 O3A 2.327(2) . ?
Dy1 O8A 2.431(2) . ?
Dy1 O5A 2.445(3) . ?
Dy1 O6A 2.465(2) . ?
Dy1 O4A 2.491(2) . ?
Dy1 O9A 2.491(3) . ?
Dy1 O2A 2.581(2) . ?
Dy1 N3A 2.887(3) . ?
Dy1 N4A 2.891(3) . ?
Dy1 Zn1 3.3237(5) . ?
Dy2 O1B 2.244(2) . ?
Dy2 O3B 2.294(2) . ?
Dy2 O2E 2.319(2) . ?
Dy2 O6B 2.414(2) . ?
Dy2 O9B 2.450(3) . ?
Dy2 O5B 2.484(3) . ?
Dy2 O8B1 2.495(11) . ?
Dy2 O2B 2.560(2) . ?
Dy2 O4B 2.564(2) . ?
Dy2 O8B2 2.572(16) . ?
Dy2 N3B 2.864(3) . ?
Dy2 N4B 2.922(3) . ?
Zn1 O1D 1.975(2) . ?
Zn1 O3A 2.031(2) . ?
Zn1 O1A 2.054(2) . ?
Zn1 N1A 2.090(3) . ?
Zn1 N2A 2.149(3) . ?
Zn2 O1E 1.983(2) . ?
Zn2 O3B 2.037(2) . ?
Zn2 O1B 2.043(2) . ?
Zn2 N1B 2.109(3) . ?
Zn2 N2B 2.140(3) . ?
N1A C8A 1.487(4) . ?
N1A C31A 1.491(4) . ?
N1A C7A 1.493(4) . ?
N1B C31B 1.482(4) . ?
N1B C8B 1.491(4) . ?
N1B C7B 1.492(5) . ?
N2A C32A 1.488(4) . ?
N2A C9A 1.490(4) . ?
N2A C10A 1.493(4) . ?
N2B C32B 1.480(5) . ?
N2B C9B 1.483(5) . ?
N2B C10B 1.497(4) . ?
N3A O10A 1.215(4) . ?
N3A O8A 1.265(4) . ?
N3A O9A 1.276(4) . ?
N3B O7B 1.227(4) . ?
N3B O5B 1.250(4) . ?
N3B O6B 1.279(4) . ?
N4A O7A 1.220(4) . ?
N4A O5A 1.269(4) . ?
N4A O6A 1.275(4) . ?
N4B O10B 1.206(4) . ?
N4B O8B2 1.262(17) . ?
N4B O8B1 1.274(13) . ?
N4B O9B 1.276(5) . ?
O1B C1B 1.336(4) . ?
O1A C1A 1.344(4) . ?
O1D C2D 1.266(5) . ?
O1E C2F 1.264(4) . ?
O2B C2B 1.406(4) . ?
O2B C21B 1.437(4) . ?
O2A C2A 1.397(4) . ?
O2A C21A 1.442(4) . ?
O2D C2D 1.245(4) . ?
O2E C2F 1.259(4) . ?
O3B C16B 1.336(4) . ?
O3A C16A 1.338(4) . ?
O4B C15B 1.395(4) . ?
O4B C41B 1.437(4) . ?
O4A C15A 1.389(4) . ?
O4A C41A 1.447(4) . ?
C1A C2A 1.396(5) . ?
C1A C6A 1.396(5) . ?
C1B C2B 1.392(5) . ?
C1B C6B 1.393(5) . ?
C1D C2D 1.503(5) . ?
C1F C2F 1.508(5) . ?
C2A C3A 1.389(4) . ?
C2B C3B 1.375(5) . ?
C3A C4A 1.401(5) . ?
C3B C4B 1.389(5) . ?
C4A C5A 1.389(5) . ?
C4A C17A 1.512(5) . ?
C4B C5B 1.393(6) . ?
C4B C17B 1.515(5) . ?
C5A C6A 1.398(5) . ?
C5B C6B 1.403(5) . ?
C6A C7A 1.507(5) . ?
C6B C7B 1.503(5) . ?
C8A C9A 1.522(5) . ?
C8B C9B 1.517(6) . ?
C10A C11A 1.502(5) . ?
C10B C11B 1.505(5) . ?
C11A C12A 1.407(5) . ?
C11A C16A 1.408(5) . ?
C11B C12B 1.396(5) . ?
C11B C16B 1.405(4) . ?
C12A C13A 1.387(5) . ?
C12B C13B 1.388(6) . ?
C13A C14A 1.400(5) . ?
C13A C18A 1.512(5) . ?
C13B C14B 1.398(5) . ?
C13B C18B 1.504(5) . ?
C14A C15A 1.392(5) . ?
C14B C15B 1.384(5) . ?
C15A C16A 1.392(5) . ?
C15B C16B 1.405(5) . ?

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
O1A Dy1 O2D 84.37(9) . . ?
O1A Dy1 O3A 65.97(8) . . ?
O2D Dy1 O3A 77.42(9) . . ?
O1A Dy1 O8A 133.83(9) . . ?
O2D Dy1 O8A 66.57(8) . . ?
O3A Dy1 O8A 133.65(8) . . ?
O1A Dy1 O5A 77.49(9) . . ?
O2D Dy1 O5A 155.88(9) . . ?
O3A Dy1 O5A 108.68(9) . . ?
O8A Dy1 O5A 116.20(9) . . ?
O1A Dy1 O6A 102.72(9) . . ?
O2D Dy1 O6A 149.93(9) . . ?
O3A Dy1 O6A 79.00(8) . . ?
O8A Dy1 O6A 120.60(8) . . ?
O5A Dy1 O6A 51.80(9) . . ?
O1A Dy1 O4A 131.78(8) . . ?
O2D Dy1 O4A 83.63(9) . . ?
O3A Dy1 O4A 65.86(8) . . ?
O8A Dy1 O4A 81.57(8) . . ?
O5A Dy1 O4A 120.35(8) . . ?
O6A Dy1 O4A 69.76(8) . . ?
O1A Dy1 O9A 141.73(9) . . ?
O2D Dy1 O9A 118.20(9) . . ?
O3A Dy1 O9A 144.71(9) . . ?
O8A Dy1 O9A 51.79(8) . . ?
O5A Dy1 O9A 70.69(10) . . ?
O6A Dy1 O9A 73.70(9) . . ?
O4A Dy1 O9A 83.76(9) . . ?
O1A Dy1 O2A 65.43(8) . . ?
O2D Dy1 O2A 85.86(9) . . ?
O3A Dy1 O2A 129.72(7) . . ?
O8A Dy1 O2A 76.95(8) . . ?
O5A Dy1 O2A 72.25(8) . . ?
O6A Dy1 O2A 123.82(8) . . ?
O4A Dy1 O2A 158.41(8) . . ?
O9A Dy1 O2A 84.68(9) . . ?
O1A Dy1 N3A 146.58(9) . . ?
O2D Dy1 N3A 92.07(9) . . ?
O3A Dy1 N3A 145.42(8) . . ?
O8A Dy1 N3A 25.72(8) . . ?
O5A Dy1 N3A 94.38(10) . . ?
O6A Dy1 N3A 96.89(9) . . ?
O4A Dy1 N3A 80.40(8) . . ?
O9A Dy1 N3A 26.14(8) . . ?
O2A Dy1 N3A 81.19(8) . . ?
O1A Dy1 N4A 89.32(9) . . ?
O2D Dy1 N4A 170.46(9) . . ?
O3A Dy1 N4A 93.49(9) . . ?
O8A Dy1 N4A 122.74(9) . . ?
O5A Dy1 N4A 25.82(9) . . ?
O6A Dy1 N4A 26.01(9) . . ?
O4A Dy1 N4A 95.36(9) . . ?
O9A Dy1 N4A 70.99(9) . . ?
O2A Dy1 N4A 98.02(9) . . ?
N3A Dy1 N4A 97.12(9) . . ?
O1A Dy1 Zn1 37.23(6) . . ?
O2D Dy1 Zn1 61.08(6) . . ?
O3A Dy1 Zn1 37.09(5) . . ?
O8A Dy1 Zn1 127.33(6) . . ?
O5A Dy1 Zn1 109.28(7) . . ?
O6A Dy1 Zn1 107.76(6) . . ?
O4A Dy1 Zn1 97.73(5) . . ?
O9A Dy1 Zn1 178.19(7) . . ?
O2A Dy1 Zn1 93.59(5) . . ?
N3A Dy1 Zn1 153.04(6) . . ?
N4A Dy1 Zn1 109.82(7) . . ?
O1B Dy2 O3B 65.32(8) . . ?
O1B Dy2 O2E 82.91(9) . . ?
O3B Dy2 O2E 81.67(8) . . ?
O1B Dy2 O6B 108.53(9) . . ?
O3B Dy2 O6B 82.80(8) . . ?
O2E Dy2 O6B 154.56(9) . . ?
O1B Dy2 O9B 140.86(10) . . ?
O3B Dy2 O9B 136.69(9) . . ?
O2E Dy2 O9B 72.48(9) . . ?
O6B Dy2 O9B 106.57(10) . . ?
O1B Dy2 O5B 75.32(9) . . ?
O3B Dy2 O5B 103.82(10) . . ?
O2E Dy2 O5B 152.37(9) . . ?
O6B Dy2 O5B 51.92(9) . . ?
O9B Dy2 O5B 115.27(10) . . ?
O1B Dy2 O8B1 126.1(2) . . ?
O3B Dy2 O8B1 155.4(3) . . ?
O2E Dy2 O8B1 119.3(3) . . ?
O6B Dy2 O8B1 72.9(3) . . ?
O9B Dy2 O8B1 51.3(3) . . ?
O5B Dy2 O8B1 64.1(3) . . ?
O1B Dy2 O2B 65.52(8) . . ?
O3B Dy2 O2B 129.00(8) . . ?
O2E Dy2 O2B 79.74(8) . . ?
O6B Dy2 O2B 125.58(8) . . ?
O9B Dy2 O2B 80.21(9) . . ?
O5B Dy2 O2B 75.89(9) . . ?
O8B1 Dy2 O2B 71.1(2) . . ?
O1B Dy2 O4B 129.17(8) . . ?
O3B Dy2 O4B 64.16(8) . . ?
O2E Dy2 O4B 84.75(8) . . ?
O6B Dy2 O4B 70.34(8) . . ?
O9B Dy2 O4B 79.12(9) . . ?
O5B Dy2 O4B 122.25(9) . . ?
O8B1 Dy2 O4B 102.8(2) . . ?
O2B Dy2 O4B 157.12(7) . . ?
O1B Dy2 O8B2 134.3(4) . . ?
O3B Dy2 O8B2 147.4(4) . . ?
O2E Dy2 O8B2 121.6(4) . . ?
O6B Dy2 O8B2 66.8(3) . . ?
O9B Dy2 O8B2 50.1(4) . . ?
O5B Dy2 O8B2 67.0(4) . . ?
O2B Dy2 O8B2 80.6(4) . . ?
O4B Dy2 O8B2 93.5(4) . . ?
O1B Dy2 N3B 93.63(9) . . ?
O3B Dy2 N3B 95.84(8) . . ?
O2E Dy2 N3B 176.35(8) . . ?
O6B Dy2 N3B 26.33(9) . . ?
O9B Dy2 N3B 111.09(9) . . ?
O5B Dy2 N3B 25.79(9) . . ?
O8B1 Dy2 N3B 63.7(3) . . ?
O2B Dy2 N3B 99.92(8) . . ?
O4B Dy2 N3B 96.60(9) . . ?
O8B2 Dy2 N3B 61.8(4) . . ?
O1B Dy2 N4B 139.24(9) . . ?
O3B Dy2 N4B 155.14(9) . . ?
O2E Dy2 N4B 96.00(9) . . ?
O6B Dy2 N4B 89.72(9) . . ?
O9B Dy2 N4B 25.60(10) . . ?
O5B Dy2 N4B 89.74(10) . . ?
O8B1 Dy2 N4B 25.7(3) . . ?
O2B Dy2 N4B 74.15(8) . . ?
O4B Dy2 N4B 90.99(8) . . ?
O8B2 Dy2 N4B 25.6(4) . . ?
N3B Dy2 N4B 87.38(9) . . ?
O1D Zn1 O3A 109.76(10) . . ?
O1D Zn1 O1A 103.72(10) . . ?
O3A Zn1 O1A 74.82(9) . . ?
O1D Zn1 N1A 111.71(11) . . ?
O3A Zn1 N1A 138.13(10) . . ?
O1A Zn1 N1A 89.99(10) . . ?
O1D Zn1 N2A 98.32(11) . . ?
O3A Zn1 N2A 93.23(10) . . ?
O1A Zn1 N2A 157.41(11) . . ?
N1A Zn1 N2A 86.39(11) . . ?
O1D Zn1 Dy1 89.64(7) . . ?
O3A Zn1 Dy1 43.71(6) . . ?
O1A Zn1 Dy1 41.04(6) . . ?
N1A Zn1 Dy1 130.80(8) . . ?
N2A Zn1 Dy1 135.56(8) . . ?
O1E Zn2 O3B 107.47(10) . . ?
O1E Zn2 O1B 103.24(10) . . ?
O3B Zn2 O1B 73.78(9) . . ?
O1E Zn2 N1B 111.85(11) . . ?
O3B Zn2 N1B 139.90(11) . . ?
O1B Zn2 N1B 89.68(11) . . ?
O1E Zn2 N2B 102.57(11) . . ?
O3B Zn2 N2B 92.78(10) . . ?
O1B Zn2 N2B 153.50(11) . . ?
N1B Zn2 N2B 86.29(12) . . ?
O1E Zn2 Dy2 88.30(7) . . ?
O3B Zn2 Dy2 42.40(6) . . ?
O1B Zn2 Dy2 41.01(6) . . ?
N1B Zn2 Dy2 130.58(8) . . ?
N2B Zn2 Dy2 134.52(8) . . ?
C8A N1A C31A 110.9(3) . . ?
C8A N1A C7A 110.8(3) . . ?
C31A N1A C7A 108.8(3) . . ?
C8A N1A Zn1 100.9(2) . . ?
C31A N1A Zn1 111.6(2) . . ?
C7A N1A Zn1 113.7(2) . . ?
C31B N1B C8B 111.1(3) . . ?
C31B N1B C7B 109.9(3) . . ?
C8B N1B C7B 109.3(3) . . ?
C31B N1B Zn2 111.1(2) . . ?
C8B N1B Zn2 101.6(2) . . ?
C7B N1B Zn2 113.7(2) . . ?
C32A N2A C9A 109.6(3) . . ?
C32A N2A C10A 108.8(3) . . ?
C9A N2A C10A 110.3(3) . . ?
C32A N2A Zn1 113.3(2) . . ?
C9A N2A Zn1 104.9(2) . . ?
C10A N2A Zn1 109.9(2) . . ?
C32B N2B C9B 108.4(3) . . ?
C32B N2B C10B 109.3(3) . . ?
C9B N2B C10B 111.0(3) . . ?
C32B N2B Zn2 114.7(2) . . ?
C9B N2B Zn2 105.0(2) . . ?
C10B N2B Zn2 108.4(2) . . ?
O10A N3A O8A 122.0(3) . . ?
O10A N3A O9A 122.3(3) . . ?
O8A N3A O9A 115.6(3) . . ?
O10A N3A Dy1 174.1(3) . . ?
O8A N3A Dy1 56.54(16) . . ?
O9A N3A Dy1 59.32(16) . . ?
O7B N3B O5B 122.9(3) . . ?
O7B N3B O6B 121.1(3) . . ?
O5B N3B O6B 116.0(3) . . ?
O7B N3B Dy2 173.0(3) . . ?
O5B N3B Dy2 59.87(18) . . ?
O6B N3B Dy2 56.81(16) . . ?
O7A N4A O5A 122.8(3) . . ?
O7A N4A O6A 122.2(3) . . ?
O5A N4A O6A 115.0(3) . . ?
O7A N4A Dy1 176.5(3) . . ?
O5A N4A Dy1 57.07(17) . . ?
O6A N4A Dy1 58.02(16) . . ?
O10B N4B O8B2 122.5(8) . . ?
O10B N4B O8B1 122.1(6) . . ?
O10B N4B O9B 122.6(4) . . ?
O8B2 N4B O9B 114.1(8) . . ?
O8B1 N4B O9B 114.1(5) . . ?
O10B N4B Dy2 170.1(3) . . ?
O8B2 N4B Dy2 61.5(7) . . ?
O8B1 N4B Dy2 58.1(5) . . ?
O9B N4B Dy2 56.05(17) . . ?
C1B O1B Zn2 121.28(19) . . ?
C1B O1B Dy2 125.73(19) . . ?
Zn2 O1B Dy2 102.31(10) . . ?
C1A O1A Zn1 119.3(2) . . ?
C1A O1A Dy1 126.5(2) . . ?
Zn1 O1A Dy1 101.73(9) . . ?
C2D O1D Zn1 117.1(2) . . ?
C2F O1E Zn2 121.2(2) . . ?
C2B O2B C21B 114.9(3) . . ?
C2B O2B Dy2 114.56(18) . . ?
C21B O2B Dy2 126.9(2) . . ?
C2A O2A C21A 115.4(3) . . ?
C2A O2A Dy1 114.73(19) . . ?
C21A O2A Dy1 128.6(2) . . ?
C2D O2D Dy1 143.9(2) . . ?
C2F O2E Dy2 142.0(2) . . ?
C16B O3B Zn2 121.57(19) . . ?
C16B O3B Dy2 126.70(19) . . ?
Zn2 O3B Dy2 100.80(9) . . ?
C16A O3A Zn1 120.6(2) . . ?
C16A O3A Dy1 122.1(2) . . ?
Zn1 O3A Dy1 99.20(9) . . ?
C15B O4B C41B 115.1(3) . . ?
C15B O4B Dy2 117.57(19) . . ?
C41B O4B Dy2 126.7(2) . . ?
C15A O4A C41A 115.7(3) . . ?
C15A O4A Dy1 116.55(19) . . ?
C41A O4A Dy1 124.8(2) . . ?
N4A O5A Dy1 97.1(2) . . ?
N3B O5B Dy2 94.3(2) . . ?
N4A O6A Dy1 95.97(19) . . ?
N3B O6B Dy2 96.86(19) . . ?
N3A O8A Dy1 97.74(19) . . ?
N3A O9A Dy1 94.54(18) . . ?
N4B O9B Dy2 98.4(2) . . ?
O1A C1A C2A 119.5(3) . . ?
O1A C1A C6A 120.8(3) . . ?
C2A C1A C6A 119.7(3) . . ?
O1B C1B C2B 119.5(3) . . ?
O1B C1B C6B 121.2(3) . . ?
C2B C1B C6B 119.2(3) . . ?
C3A C2A C1A 121.2(3) . . ?
C3A C2A O2A 125.3(3) . . ?
C1A C2A O2A 113.4(3) . . ?
C3B C2B C1B 122.2(3) . . ?
C3B C2B O2B 124.4(3) . . ?
C1B C2B O2B 113.4(3) . . ?
O2D C2D O1D 125.1(3) . . ?
O2D C2D C1D 119.2(3) . . ?
O1D C2D C1D 115.7(3) . . ?
O2E C2F O1E 124.8(3) . . ?
O2E C2F C1F 118.5(3) . . ?
O1E C2F C1F 116.7(3) . . ?
C2A C3A C4A 119.4(3) . . ?
C2B C3B C4B 119.4(3) . . ?
C5A C4A C3A 119.1(3) . . ?
C5A C4A C17A 121.4(3) . . ?
C3A C4A C17A 119.4(3) . . ?
C3B C4B C5B 119.1(3) . . ?
C3B C4B C17B 119.9(4) . . ?
C5B C4B C17B 121.0(4) . . ?
C4A C5A C6A 121.7(3) . . ?
C4B C5B C6B 121.7(3) . . ?
C1A C6A C5A 118.7(3) . . ?
C1A C6A C7A 117.9(3) . . ?
C5A C6A C7A 123.3(3) . . ?
C1B C6B C5B 118.4(3) . . ?
C1B C6B C7B 118.5(3) . . ?
C5B C6B C7B 123.1(3) . . ?
N1A C7A C6A 113.7(3) . . ?
N1B C7B C6B 113.7(3) . . ?
N1A C8A C9A 111.4(3) . . ?
N1B C8B C9B 111.3(3) . . ?
N2A C9A C8A 111.6(3) . . ?
N2B C9B C8B 111.0(3) . . ?
N2A C10A C11A 114.0(3) . . ?
N2B C10B C11B 112.8(3) . . ?
C12A C11A C16A 118.7(3) . . ?
C12A C11A C10A 120.9(3) . . ?
C16A C11A C10A 120.3(3) . . ?
C12B C11B C16B 119.0(3) . . ?
C12B C11B C10B 121.1(3) . . ?
C16B C11B C10B 119.9(3) . . ?
C13A C12A C11A 122.2(3) . . ?
C13B C12B C11B 122.1(3) . . ?
C12A C13A C14A 118.6(3) . . ?
C12A C13A C18A 121.3(3) . . ?
C14A C13A C18A 120.0(3) . . ?
C12B C13B C14B 118.8(3) . . ?
C12B C13B C18B 120.7(3) . . ?
C14B C13B C18B 120.4(4) . . ?
C15A C14A C13A 119.7(3) . . ?
C15B C14B C13B 119.9(3) . . ?
O4A C15A C14A 123.3(3) . . ?
O4A C15A C16A 114.7(3) . . ?
C14A C15A C16A 122.0(3) . . ?
C14B C15B O4B 126.0(3) . . ?
C14B C15B C16B 121.4(3) . . ?
O4B C15B C16B 112.6(3) . . ?
O3A C16A C15A 119.0(3) . . ?
O3A C16A C11A 122.2(3) . . ?
C15A C16A C11A 118.8(3) . . ?
O3B C16B C15B 118.9(3) . . ?
O3B C16B C11B 122.4(3) . . ?
C15B C16B C11B 118.8(3) . . ?
N4B O8B1 Dy2 96.2(5) . . ?
N4B O8B2 Dy2 92.9(8) . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.105

_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_Compound10
_database_code_depnum_ccdc_archive 'CCDC 1503434'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 Er N4 O12 Zn'
_chemical_formula_sum            'C24 H33 Er N4 O12 Zn'
_chemical_formula_weight         802.17

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'
Er Er -0.2586 4.9576 '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'

_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                   11.2780(4)
_cell_length_b                   11.6650(5)
_cell_length_c                   25.6084(8)
_cell_angle_alpha                82.789(3)
_cell_angle_beta                 79.834(3)
_cell_angle_gamma                63.148(4)
_cell_volume                     2954.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13438
_cell_measurement_theta_min      1.6070
_cell_measurement_theta_max      28.0660

_exptl_crystal_description       prismatic
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2276
_exptl_crystal_size_mid          0.1430
_exptl_crystal_size_min          0.0630
_exptl_absorpt_coefficient_mu    3.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22375
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12975
_reflns_number_gt                11603
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0154P)²+3.5433P] 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         12975
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Er2 Er 0.80426(2) 1.22806(2) 0.38161(2) 0.01434(4) Uani 1 1 d . . . . .
Zn2 Zn 0.62407(3) 1.54604(3) 0.37625(2) 0.01490(8) Uani 1 1 d . . . . .
O2B O 0.7612(2) 1.2050(2) 0.29042(8) 0.0179(5) Uani 1 1 d . . . . .
O1B O 0.6165(2) 1.38612(19) 0.35641(8) 0.0158(4) Uani 1 1 d . . . . .
O4B O 0.9455(2) 1.2245(2) 0.45035(8) 0.0179(5) Uani 1 1 d . . . . .
O3B O 0.7120(2) 1.4036(2) 0.43138(8) 0.0176(5) Uani 1 1 d . . . . .
O1E O 0.7709(2) 1.5563(2) 0.32381(8) 0.0203(5) Uani 1 1 d . . . . .
Er1 Er 0.78094(2) 0.86828(2) 0.13009(2) 0.01358(4) Uani 1 1 d . . . . .
Zn1 Zn 0.49255(3) 0.86438(3) 0.12305(2) 0.01506(8) Uani 1 1 d . . . . .
C17A C 0.3328(4) 1.1627(4) 0.36104(14) 0.0335(9) Uani 1 1 d . . . . .
H1AA H 0.3762 1.1021 0.3886 0.050 Uiso 1 1 calc R U . . .
H1AB H 0.2385 1.1855 0.3672 0.050 Uiso 1 1 calc R U . . .
H1AC H 0.3459 1.2384 0.3610 0.050 Uiso 1 1 calc R U . . .
O3A O 0.6488(2) 0.8691(2) 0.07092(8) 0.0158(4) Uani 1 1 d . . . . .
O2A O 0.7232(2) 0.9122(2) 0.22922(8) 0.0173(5) Uani 1 1 d . . . . .
O1A O 0.5635(2) 0.9651(2) 0.15814(8) 0.0181(5) Uani 1 1 d . . . . .
O8A O 0.9721(2) 0.7010(2) 0.16717(9) 0.0214(5) Uani 1 1 d . . . . .
O2E O 0.9039(2) 1.3448(2) 0.32967(8) 0.0204(5) Uani 1 1 d . . . . .
O5B O 0.7587(2) 1.1214(2) 0.46308(9) 0.0235(5) Uani 1 1 d . . . . .
O1D O 0.5524(2) 0.6980(2) 0.16385(9) 0.0229(5) Uani 1 1 d . . . . .
O4A O 0.91093(19) 0.7539(2) 0.04899(8) 0.0175(5) Uani 1 1 d . . . . .
O2D O 0.7599(2) 0.6823(2) 0.15509(9) 0.0241(5) Uani 1 1 d . . . . .
O6A O 0.8108(2) 1.0192(2) 0.06040(9) 0.0233(5) Uani 1 1 d . . . . .
O6B O 0.6370(2) 1.1430(2) 0.40335(10) 0.0317(6) Uani 1 1 d . . . . .
O5A O 0.7404(3) 1.0878(2) 0.13918(9) 0.0300(6) Uani 1 1 d . . . . .
N4B N 0.6743(3) 1.0925(3) 0.44747(11) 0.0214(6) Uani 1 1 d . . . . .
O9A O 0.9942(2) 0.8720(2) 0.13917(10) 0.0288(6) Uani 1 1 d . . . . .
O10A O 1.1643(2) 0.7020(3) 0.16680(11) 0.0366(6) Uani 1 1 d . . . . .
O10B O 1.0906(2) 0.8794(2) 0.32586(11) 0.0382(7) Uani 1 1 d . . . . .
N2B N 0.5770(3) 1.6951(3) 0.42801(10) 0.0207(6) Uani 1 1 d . . . . .
O8B O 1.0284(2) 1.0760(2) 0.34701(11) 0.0334(6) Uani 1 1 d . . . . .
O7B O 0.6318(3) 1.0217(2) 0.47457(10) 0.0339(6) Uani 1 1 d . . . . .
N1A N 0.2951(2) 0.9920(2) 0.15113(10) 0.0173(6) Uani 1 1 d . . . . .
N2A N 0.4099(2) 0.8201(3) 0.06347(10) 0.0184(6) Uani 1 1 d . . . . .
C16A C 0.6999(3) 0.7939(3) 0.02916(12) 0.0145(6) Uani 1 1 d . . . . .
N4A N 0.7702(3) 1.1126(3) 0.09021(12) 0.0248(6) Uani 1 1 d . . . . .
N1B N 0.4336(3) 1.6615(2) 0.35214(10) 0.0193(6) Uani 1 1 d . . . . .
C12A C 0.6799(3) 0.6974(3) -0.04462(13) 0.0210(7) Uani 1 1 d . . . . .
H7BA H 0.6260 0.6851 -0.0648 0.025 Uiso 1 1 calc R U . . .
C11A C 0.6185(3) 0.7773(3) -0.00182(12) 0.0167(6) Uani 1 1 d . . . . .
N3A N 1.0476(3) 0.7563(3) 0.15827(11) 0.0224(6) Uani 1 1 d . . . . .
N3B N 1.0081(3) 0.9772(3) 0.34733(12) 0.0289(7) Uani 1 1 d . . . . .
O9B O 0.8925(3) 0.9905(3) 0.36788(12) 0.0497(8) Uani 1 1 d . . . . .
C2E C 0.8792(3) 1.4567(3) 0.31122(12) 0.0189(7) Uani 1 1 d . . . . .
C14A C 0.8978(3) 0.6543(3) -0.02706(12) 0.0200(7) Uani 1 1 d . . . . .
H1CA H 0.9906 0.6147 -0.0354 0.024 Uiso 1 1 calc R U . . .
C2D C 0.6766(3) 0.6360(3) 0.16690(13) 0.0221(7) Uani 1 1 d . . . . .
C15A C 0.8393(3) 0.7306(3) 0.01567(12) 0.0173(6) Uani 1 1 d . . . . .
C3A C 0.5310(3) 1.0316(3) 0.29626(12) 0.0194(7) Uani 1 1 d . . . . .
H6AA H 0.5861 1.0162 0.3219 0.023 Uiso 1 1 calc R U . . .
C10A C 0.4673(3) 0.8509(3) 0.00951(12) 0.0191(7) Uani 1 1 d . . . . .
H7AA H 0.4428 0.9423 0.0059 0.023 Uiso 1 1 calc R U . . .
H7AB H 0.4276 0.8319 -0.0169 0.023 Uiso 1 1 calc R U . . .
C10B C 0.5688(3) 1.6420(3) 0.48420(12) 0.0208(7) Uani 1 1 d . . . . .
H0BA H 0.5031 1.6080 0.4899 0.025 Uiso 1 1 calc R U . . .
H0BB H 0.5380 1.7113 0.5080 0.025 Uiso 1 1 calc R U . . .
C1E C 0.9848(3) 1.4769(3) 0.27154(14) 0.0281(8) Uani 1 1 d . . . . .
H1BA H 0.9446 1.5290 0.2415 0.042 Uiso 1 1 calc R U . . .
H1BB H 1.0537 1.3952 0.2599 0.042 Uiso 1 1 calc R U . . .
H1BC H 1.0233 1.5195 0.2879 0.042 Uiso 1 1 calc R U . . .
C11B C 0.7010(3) 1.5374(3) 0.49785(12) 0.0175(6) Uani 1 1 d . . . . .
C2A C 0.5858(3) 0.9841(3) 0.24621(12) 0.0159(6) Uani 1 1 d . . . . .
C1A C 0.5055(3) 1.0085(3) 0.20690(12) 0.0172(6) Uani 1 1 d . . . . .
C2B C 0.6339(3) 1.2930(3) 0.27741(12) 0.0167(6) Uani 1 1 d . . . . .
C3B C 0.5826(3) 1.2889(3) 0.23315(13) 0.0202(7) Uani 1 1 d . . . . .
H6BA H 0.6312 1.2227 0.2100 0.024 Uiso 1 1 calc R U . . .
C1B C 0.5621(3) 1.3888(3) 0.31373(12) 0.0159(6) Uani 1 1 d . . . . .
C15B C 0.8893(3) 1.3287(3) 0.48280(12) 0.0159(6) Uani 1 1 d . . . . .
C16B C 0.7655(3) 1.4239(3) 0.47017(12) 0.0165(6) Uani 1 1 d . . . . .
C14B C 0.9460(3) 1.3424(3) 0.52394(13) 0.0214(7) Uani 1 1 d . . . . .
H1DA H 1.0268 1.2769 0.5327 0.026 Uiso 1 1 calc R U . . .
C6B C 0.4369(3) 1.4856(3) 0.30383(13) 0.0178(6) Uani 1 1 d . . . . .
C9A C 0.2624(3) 0.9070(3) 0.07348(13) 0.0231(7) Uani 1 1 d . . . . .
H3DA H 0.2174 0.8599 0.0950 0.028 Uiso 1 1 calc R U . . .
H3DB H 0.2268 0.9330 0.0399 0.028 Uiso 1 1 calc R U . . .
C9B C 0.4436(4) 1.7973(3) 0.41615(14) 0.0294(8) Uani 1 1 d . . . . .
H4DA H 0.4567 1.8565 0.3882 0.035 Uiso 1 1 calc R U . . .
H4DB H 0.3959 1.8455 0.4476 0.035 Uiso 1 1 calc R U . . .
C8B C 0.3601(3) 1.7418(3) 0.39906(13) 0.0272(8) Uani 1 1 d . . . . .
H5DA H 0.3392 1.6894 0.4282 0.033 Uiso 1 1 calc R U . . .
H5DB H 0.2764 1.8111 0.3899 0.033 Uiso 1 1 calc R U . . .
C6A C 0.3666(3) 1.0785(3) 0.21800(13) 0.0199(7) Uani 1 1 d . . . . .
C5A C 0.3119(3) 1.1235(3) 0.26911(13) 0.0232(7) Uani 1 1 d . . . . .
H7DA H 0.2193 1.1685 0.2773 0.028 Uiso 1 1 calc R U . . .
C8A C 0.2330(3) 1.0259(3) 0.10148(13) 0.0233(7) Uani 1 1 d . . . . .
H2AA H 0.2671 1.0793 0.0779 0.028 Uiso 1 1 calc R U . . .
H2AB H 0.1367 1.0752 0.1099 0.028 Uiso 1 1 calc R U . . .
C13A C 0.8184(3) 0.6357(3) -0.05809(13) 0.0225(7) Uani 1 1 d . . . . .
C4A C 0.3922(3) 1.1028(3) 0.30780(13) 0.0225(7) Uani 1 1 d . . . . .
C12B C 0.7627(3) 1.5502(3) 0.53796(13) 0.0224(7) Uani 1 1 d . . . . .
H9AA H 0.7218 1.6262 0.5558 0.027 Uiso 1 1 calc R U . . .
C32A C 0.4321(3) 0.6844(3) 0.06703(14) 0.0265(8) Uani 1 1 d . . . . .
H3CA H 0.5265 0.6290 0.0605 0.040 Uiso 1 1 calc R U . . .
H3CB H 0.3875 0.6723 0.0410 0.040 Uiso 1 1 calc R U . . .
H3CC H 0.3965 0.6638 0.1019 0.040 Uiso 1 1 calc R U . . .
C13B C 0.8825(3) 1.4540(3) 0.55221(13) 0.0230(7) Uani 1 1 d . . . . .
C7A C 0.2835(3) 1.1087(3) 0.17335(13) 0.0234(7) Uani 1 1 d . . . . .
H5CA H 0.1901 1.1612 0.1864 0.028 Uiso 1 1 calc R U . . .
H5CB H 0.3117 1.1585 0.1452 0.028 Uiso 1 1 calc R U . . .
C31A C 0.2308(3) 0.9267(3) 0.19130(13) 0.0252(8) Uani 1 1 d . . . . .
H6CA H 0.2573 0.8413 0.1809 0.038 Uiso 1 1 calc R U . . .
H6CB H 0.1350 0.9745 0.1938 0.038 Uiso 1 1 calc R U . . .
H6CC H 0.2583 0.9220 0.2252 0.038 Uiso 1 1 calc R U . . .
C31B C 0.4430(3) 1.7426(3) 0.30410(13) 0.0238(7) Uani 1 1 d . . . . .
H7CA H 0.5033 1.7780 0.3073 0.036 Uiso 1 1 calc R U . . .
H7CB H 0.3558 1.8112 0.3001 0.036 Uiso 1 1 calc R U . . .
H7CC H 0.4760 1.6913 0.2735 0.036 Uiso 1 1 calc R U . . .
C7B C 0.3609(3) 1.5874(3) 0.34373(14) 0.0236(7) Uani 1 1 d . . . . .
H8CA H 0.2758 1.6467 0.3319 0.028 Uiso 1 1 calc R U . . .
H8CB H 0.3417 1.5467 0.3774 0.028 Uiso 1 1 calc R U . . .
C4B C 0.4566(3) 1.3853(3) 0.22322(14) 0.0244(7) Uani 1 1 d . . . . .
C5B C 0.3864(3) 1.4825(3) 0.25827(14) 0.0247(7) Uani 1 1 d . . . . .
H1 H 0.3034 1.5473 0.2513 0.030 Uiso 1 1 calc R U . . .
C21A C 0.8071(3) 0.8532(4) 0.27060(13) 0.0280(8) Uani 1 1 d . . . . .
H2A H 0.7788 0.7944 0.2924 0.042 Uiso 1 1 calc R U . . .
H2B H 0.7997 0.9186 0.2920 0.042 Uiso 1 1 calc R U . . .
H2C H 0.8986 0.8074 0.2550 0.042 Uiso 1 1 calc R U . . .
C41B C 1.0648(3) 1.1172(3) 0.46551(15) 0.0301(8) Uani 1 1 d . . . . .
H3A H 1.0465 1.0879 0.5014 0.045 Uiso 1 1 calc R U . . .
H3B H 1.1350 1.1435 0.4631 0.045 Uiso 1 1 calc R U . . .
H3C H 1.0923 1.0487 0.4422 0.045 Uiso 1 1 calc R U . . .
C41A C 1.0411(3) 0.7439(4) 0.02498(15) 0.0315(9) Uani 1 1 d . . . . .
H5A H 1.0339 0.7883 -0.0094 0.047 Uiso 1 1 calc R U . . .
H5B H 1.1031 0.6549 0.0212 0.047 Uiso 1 1 calc R U . . .
H5C H 1.0727 0.7818 0.0471 0.047 Uiso 1 1 calc R U . . .
C18A C 0.8833(4) 0.5530(4) -0.10532(14) 0.0323(9) Uani 1 1 d . . . . .
H6A H 0.8343 0.5053 -0.1083 0.048 Uiso 1 1 calc R U . . .
H6B H 0.9742 0.4942 -0.1007 0.048 Uiso 1 1 calc R U . . .
H6C H 0.8827 0.6066 -0.1370 0.048 Uiso 1 1 calc R U . . .
C32B C 0.6732(4) 1.7516(3) 0.41987(14) 0.0304(8) Uani 1 1 d . . . . .
H7A H 0.7590 1.6873 0.4282 0.046 Uiso 1 1 calc R U . . .
H7B H 0.6411 1.8219 0.4427 0.046 Uiso 1 1 calc R U . . .
H7C H 0.6818 1.7824 0.3835 0.046 Uiso 1 1 calc R U . . .
C1D C 0.7268(4) 0.4973(3) 0.18597(17) 0.0352(9) Uani 1 1 d . . . . .
H8A H 0.6894 0.4915 0.2223 0.053 Uiso 1 1 calc R U . . .
H8B H 0.8229 0.4584 0.1833 0.053 Uiso 1 1 calc R U . . .
H8C H 0.7004 0.4533 0.1645 0.053 Uiso 1 1 calc R U . . .
C18B C 0.9435(4) 1.4691(4) 0.59755(15) 0.0326(9) Uani 1 1 d . . . . .
H9A H 0.9809 1.3885 0.6176 0.049 Uiso 1 1 calc R U . . .
H9B H 0.8753 1.5333 0.6203 0.049 Uiso 1 1 calc R U . . .
H9C H 1.0129 1.4951 0.5835 0.049 Uiso 1 1 calc R U . . .
C17B C 0.4024(4) 1.3813(4) 0.17391(16) 0.0386(10) Uani 1 1 d . . . . .
H10A H 0.4656 1.3797 0.1432 0.058 Uiso 1 1 calc R U . . .
H10B H 0.3188 1.4561 0.1712 0.058 Uiso 1 1 calc R U . . .
H10C H 0.3886 1.3053 0.1761 0.058 Uiso 1 1 calc R U . . .
O7A O 0.7603(3) 1.2188(3) 0.07322(12) 0.0478(8) Uani 1 1 d . . . . .
C21B C 0.8607(3) 1.1469(3) 0.24581(13) 0.0262(8) Uani 1 1 d . . . . .
H8DA H 0.8586 1.2122 0.2186 0.039 Uiso 1 1 calc R U . . .
H8DB H 0.8418 1.0850 0.2320 0.039 Uiso 1 1 calc R U . . .
H8DC H 0.9479 1.1047 0.2571 0.039 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
Er2 O1B 2.226(2) . ?
Er2 O3B 2.272(2) . ?
Er2 O2E 2.299(2) . ?
Er2 O5B 2.390(2) . ?
Er2 O8B 2.424(2) . ?
Er2 O6B 2.456(2) . ?
Er2 O9B 2.534(3) . ?
Er2 O2B 2.537(2) . ?
Er2 O4B 2.559(2) . ?
Er2 N4B 2.837(3) . ?
Er2 N3B 2.910(3) . ?
Er2 Zn2 3.3270(4) . ?
Zn2 O1E 1.979(2) . ?
Zn2 O1B 2.035(2) . ?
Zn2 O3B 2.038(2) . ?
Zn2 N1B 2.111(3) . ?
Zn2 N2B 2.135(3) . ?
O2B C2B 1.406(3) . ?
O2B C21B 1.442(4) . ?
O1B C1B 1.335(4) . ?
O4B C15B 1.394(3) . ?
O4B C41B 1.438(4) . ?
O3B C16B 1.344(4) . ?
O1E C2E 1.272(4) . ?
Er1 O1A 2.210(2) . ?
Er1 O2D 2.288(2) . ?
Er1 O3A 2.302(2) . ?
Er1 O8A 2.411(2) . ?
Er1 O5A 2.423(2) . ?
Er1 O6A 2.436(2) . ?
Er1 O4A 2.469(2) . ?
Er1 O9A 2.477(2) . ?
Er1 O2A 2.564(2) . ?
Er1 N4A 2.860(3) . ?
Er1 N3A 2.873(3) . ?
Er1 Zn1 3.3100(4) . ?
Zn1 O1D 1.967(2) . ?
Zn1 O3A 2.032(2) . ?
Zn1 O1A 2.049(2) . ?
Zn1 N1A 2.097(2) . ?
Zn1 N2A 2.144(3) . ?
C17A C4A 1.513(4) . ?
O3A C16A 1.344(3) . ?
O2A C2A 1.405(3) . ?
O2A C21A 1.440(4) . ?
O1A C1A 1.347(3) . ?
O8A N3A 1.259(3) . ?
O2E C2E 1.252(4) . ?
O5B N4B 1.281(3) . ?
O1D C2D 1.265(4) . ?
O4A C15A 1.398(4) . ?
O4A C41A 1.446(4) . ?
O2D C2D 1.258(4) . ?
O6A N4A 1.270(3) . ?
O6B N4B 1.256(4) . ?
O5A N4A 1.272(4) . ?
N4B O7B 1.220(4) . ?
O9A N3A 1.276(4) . ?
O10A N3A 1.222(3) . ?
O10B N3B 1.220(3) . ?
N2B C32B 1.478(4) . ?
N2B C9B 1.493(4) . ?
N2B C10B 1.498(4) . ?
O8B N3B 1.271(4) . ?
N1A C7A 1.483(4) . ?
N1A C8A 1.484(4) . ?
N1A C31A 1.485(4) . ?
N2A C32A 1.481(4) . ?
N2A C10A 1.492(4) . ?
N2A C9A 1.500(4) . ?
C16A C15A 1.399(4) . ?
C16A C11A 1.403(4) . ?
N4A O7A 1.222(4) . ?
N1B C31B 1.473(4) . ?
N1B C7B 1.489(4) . ?
N1B C8B 1.496(4) . ?
C12A C13A 1.391(4) . ?
C12A C11A 1.398(4) . ?
C11A C10A 1.514(4) . ?
N3B O9B 1.263(4) . ?
C2E C1E 1.508(4) . ?
C14A C15A 1.373(4) . ?
C14A C13A 1.396(4) . ?
C2D C1D 1.499(5) . ?
C3A C2A 1.386(4) . ?
C3A C4A 1.396(4) . ?
C10B C11B 1.506(4) . ?
C11B C12B 1.395(4) . ?
C11B C16B 1.403(4) . ?
C2A C1A 1.390(4) . ?
C1A C6A 1.396(4) . ?
C2B C3B 1.376(4) . ?
C2B C1B 1.395(4) . ?
C3B C4B 1.400(4) . ?
C1B C6B 1.395(4) . ?
C15B C14B 1.384(4) . ?
C15B C16B 1.398(4) . ?
C14B C13B 1.394(4) . ?
C6B C5B 1.397(4) . ?
C6B C7B 1.505(4) . ?
C9A C8A 1.516(5) . ?
C9B C8B 1.504(5) . ?
C6A C5A 1.401(4) . ?
C6A C7A 1.513(4) . ?
C5A C4A 1.385(5) . ?
C13A C18A 1.507(4) . ?
C12B C13B 1.386(5) . ?
C13B C18B 1.515(4) . ?
C4B C5B 1.382(5) . ?
C4B C17B 1.511(5) . ?

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
O1B Er2 O3B 65.43(7) . . ?
O1B Er2 O2E 83.56(8) . . ?
O3B Er2 O2E 82.35(8) . . ?
O1B Er2 O5B 111.25(8) . . ?
O3B Er2 O5B 83.70(8) . . ?
O2E Er2 O5B 152.97(8) . . ?
O1B Er2 O8B 142.27(8) . . ?
O3B Er2 O8B 136.59(8) . . ?
O2E Er2 O8B 72.94(8) . . ?
O5B Er2 O8B 102.61(9) . . ?
O1B Er2 O6B 75.16(8) . . ?
O3B Er2 O6B 102.19(8) . . ?
O2E Er2 O6B 153.65(8) . . ?
O5B Er2 O6B 52.64(8) . . ?
O8B Er2 O6B 115.84(9) . . ?
O1B Er2 O9B 126.43(9) . . ?
O3B Er2 O9B 154.11(9) . . ?
O2E Er2 O9B 119.64(8) . . ?
O5B Er2 O9B 70.59(9) . . ?
O8B Er2 O9B 51.12(9) . . ?
O6B Er2 O9B 64.76(9) . . ?
O1B Er2 O2B 65.95(7) . . ?
O3B Er2 O2B 129.50(7) . . ?
O2E Er2 O2B 79.57(7) . . ?
O5B Er2 O2B 126.73(7) . . ?
O8B Er2 O2B 80.80(8) . . ?
O6B Er2 O2B 77.67(8) . . ?
O9B Er2 O2B 71.76(9) . . ?
O1B Er2 O4B 129.81(7) . . ?
O3B Er2 O4B 64.82(7) . . ?
O2E Er2 O4B 83.81(7) . . ?
O5B Er2 O4B 69.30(7) . . ?
O8B Er2 O4B 77.28(7) . . ?
O6B Er2 O4B 121.82(8) . . ?
O9B Er2 O4B 101.84(9) . . ?
O2B Er2 O4B 155.58(7) . . ?
O1B Er2 N4B 95.02(8) . . ?
O3B Er2 N4B 95.64(8) . . ?
O2E Er2 N4B 177.89(7) . . ?
O5B Er2 N4B 26.65(8) . . ?
O8B Er2 N4B 109.06(8) . . ?
O6B Er2 N4B 26.21(8) . . ?
O9B Er2 N4B 62.47(8) . . ?
O2B Er2 N4B 101.30(8) . . ?
O4B Er2 N4B 95.94(8) . . ?
O1B Er2 N3B 138.89(8) . . ?
O3B Er2 N3B 155.47(8) . . ?
O2E Er2 N3B 95.83(8) . . ?
O5B Er2 N3B 87.44(8) . . ?
O8B Er2 N3B 25.54(9) . . ?
O6B Er2 N3B 90.30(9) . . ?
O9B Er2 N3B 25.65(9) . . ?
O2B Er2 N3B 73.50(7) . . ?
O4B Er2 N3B 90.66(7) . . ?
N4B Er2 N3B 86.27(8) . . ?
O1B Er2 Zn2 36.67(5) . . ?
O3B Er2 Zn2 36.98(5) . . ?
O2E Er2 Zn2 63.70(5) . . ?
O5B Er2 Zn2 114.67(5) . . ?
O8B Er2 Zn2 136.57(7) . . ?
O6B Er2 Zn2 104.53(6) . . ?
O9B Er2 Zn2 162.84(8) . . ?
O2B Er2 Zn2 93.32(5) . . ?
O4B Er2 Zn2 95.22(5) . . ?
N4B Er2 Zn2 114.27(5) . . ?
N3B Er2 Zn2 157.80(6) . . ?
O1E Zn2 O1B 102.99(9) . . ?
O1E Zn2 O3B 106.78(9) . . ?
O1B Zn2 O3B 73.30(8) . . ?
O1E Zn2 N1B 112.29(10) . . ?
O1B Zn2 N1B 89.95(9) . . ?
O3B Zn2 N1B 140.08(10) . . ?
O1E Zn2 N2B 102.83(10) . . ?
O1B Zn2 N2B 153.38(10) . . ?
O3B Zn2 N2B 93.10(9) . . ?
N1B Zn2 N2B 86.21(10) . . ?
O1E Zn2 Er2 87.76(6) . . ?
O1B Zn2 Er2 40.79(6) . . ?
O3B Zn2 Er2 42.11(6) . . ?
N1B Zn2 Er2 130.64(7) . . ?
N2B Zn2 Er2 134.57(7) . . ?
C2B O2B C21B 115.2(2) . . ?
C2B O2B Er2 114.49(16) . . ?
C21B O2B Er2 126.76(18) . . ?
C1B O1B Zn2 120.79(18) . . ?
C1B O1B Er2 125.92(18) . . ?
Zn2 O1B Er2 102.55(9) . . ?
C15B O4B C41B 115.8(2) . . ?
C15B O4B Er2 116.46(17) . . ?
C41B O4B Er2 126.73(18) . . ?
C16B O3B Zn2 121.20(19) . . ?
C16B O3B Er2 126.48(18) . . ?
Zn2 O3B Er2 100.90(8) . . ?
C2E O1E Zn2 121.6(2) . . ?
O1A Er1 O2D 84.76(8) . . ?
O1A Er1 O3A 66.12(7) . . ?
O2D Er1 O3A 77.60(8) . . ?
O1A Er1 O8A 134.36(8) . . ?
O2D Er1 O8A 66.34(8) . . ?
O3A Er1 O8A 133.24(7) . . ?
O1A Er1 O5A 76.87(8) . . ?
O2D Er1 O5A 155.41(8) . . ?
O3A Er1 O5A 108.79(8) . . ?
O8A Er1 O5A 116.47(8) . . ?
O1A Er1 O6A 102.63(8) . . ?
O2D Er1 O6A 149.88(8) . . ?
O3A Er1 O6A 78.93(7) . . ?
O8A Er1 O6A 120.28(8) . . ?
O5A Er1 O6A 52.42(7) . . ?
O1A Er1 O4A 132.66(7) . . ?
O2D Er1 O4A 83.54(8) . . ?
O3A Er1 O4A 66.58(7) . . ?
O8A Er1 O4A 80.28(7) . . ?
O5A Er1 O4A 120.96(8) . . ?
O6A Er1 O4A 69.89(7) . . ?
O1A Er1 O9A 141.11(8) . . ?
O2D Er1 O9A 118.18(8) . . ?
O3A Er1 O9A 144.96(8) . . ?
O8A Er1 O9A 51.93(8) . . ?
O5A Er1 O9A 70.60(8) . . ?
O6A Er1 O9A 73.73(8) . . ?
O4A Er1 O9A 83.51(8) . . ?
O1A Er1 O2A 65.78(7) . . ?
O2D Er1 O2A 85.87(8) . . ?
O3A Er1 O2A 130.17(7) . . ?
O8A Er1 O2A 77.13(7) . . ?
O5A Er1 O2A 71.81(7) . . ?
O6A Er1 O2A 123.94(7) . . ?
O4A Er1 O2A 157.34(7) . . ?
O9A Er1 O2A 83.95(7) . . ?
O1A Er1 N4A 89.06(8) . . ?
O2D Er1 N4A 170.68(8) . . ?
O3A Er1 N4A 93.53(8) . . ?
O8A Er1 N4A 122.74(8) . . ?
O5A Er1 N4A 26.22(8) . . ?
O6A Er1 N4A 26.22(7) . . ?
O4A Er1 N4A 95.62(8) . . ?
O9A Er1 N4A 70.82(8) . . ?
O2A Er1 N4A 97.96(8) . . ?
O1A Er1 N3A 146.55(8) . . ?
O2D Er1 N3A 91.90(8) . . ?
O3A Er1 N3A 145.38(7) . . ?
O8A Er1 N3A 25.71(8) . . ?
O5A Er1 N3A 94.49(8) . . ?
O6A Er1 N3A 96.83(8) . . ?
O4A Er1 N3A 79.61(7) . . ?
O9A Er1 N3A 26.28(8) . . ?
O2A Er1 N3A 80.79(7) . . ?
N4A Er1 N3A 97.08(8) . . ?
O1A Er1 Zn1 37.27(5) . . ?
O2D Er1 Zn1 61.33(5) . . ?
O3A Er1 Zn1 37.27(5) . . ?
O8A Er1 Zn1 127.39(5) . . ?
O5A Er1 Zn1 108.92(6) . . ?
O6A Er1 Zn1 107.80(5) . . ?
O4A Er1 Zn1 98.55(5) . . ?
O9A Er1 Zn1 177.75(6) . . ?
O2A Er1 Zn1 93.81(5) . . ?
N4A Er1 Zn1 109.78(6) . . ?
N3A Er1 Zn1 153.11(6) . . ?
O1D Zn1 O3A 109.63(9) . . ?
O1D Zn1 O1A 103.71(9) . . ?
O3A Zn1 O1A 74.24(8) . . ?
O1D Zn1 N1A 111.90(10) . . ?
O3A Zn1 N1A 138.01(10) . . ?
O1A Zn1 N1A 90.10(9) . . ?
O1D Zn1 N2A 98.33(10) . . ?
O3A Zn1 N2A 93.24(9) . . ?
O1A Zn1 N2A 157.26(10) . . ?
N1A Zn1 N2A 86.80(10) . . ?
O1D Zn1 Er1 89.65(6) . . ?
O3A Zn1 Er1 43.32(6) . . ?
O1A Zn1 Er1 40.79(5) . . ?
N1A Zn1 Er1 130.65(7) . . ?
N2A Zn1 Er1 135.17(7) . . ?
C16A O3A Zn1 120.44(18) . . ?
C16A O3A Er1 121.95(17) . . ?
Zn1 O3A Er1 99.41(8) . . ?
C2A O2A C21A 116.0(2) . . ?
C2A O2A Er1 114.41(17) . . ?
C21A O2A Er1 128.41(18) . . ?
C1A O1A Zn1 119.11(19) . . ?
C1A O1A Er1 126.67(19) . . ?
Zn1 O1A Er1 101.94(8) . . ?
N3A O8A Er1 98.11(18) . . ?
C2E O2E Er2 141.6(2) . . ?
N4B O5B Er2 96.52(18) . . ?
C2D O1D Zn1 117.2(2) . . ?
C15A O4A C41A 115.4(2) . . ?
C15A O4A Er1 116.61(17) . . ?
C41A O4A Er1 125.20(18) . . ?
C2D O2D Er1 143.8(2) . . ?
N4A O6A Er1 95.87(18) . . ?
N4B O6B Er2 94.06(18) . . ?
N4A O5A Er1 96.43(18) . . ?
O7B N4B O6B 122.7(3) . . ?
O7B N4B O5B 121.4(3) . . ?
O6B N4B O5B 115.9(3) . . ?
O7B N4B Er2 172.6(2) . . ?
O6B N4B Er2 59.73(16) . . ?
O5B N4B Er2 56.83(15) . . ?
N3A O9A Er1 94.45(18) . . ?
C32B N2B C9B 108.6(3) . . ?
C32B N2B C10B 109.1(3) . . ?
C9B N2B C10B 111.0(2) . . ?
C32B N2B Zn2 114.8(2) . . ?
C9B N2B Zn2 104.73(19) . . ?
C10B N2B Zn2 108.43(19) . . ?
N3B O8B Er2 99.17(19) . . ?
C7A N1A C8A 110.7(3) . . ?
C7A N1A C31A 109.4(2) . . ?
C8A N1A C31A 110.7(2) . . ?
C7A N1A Zn1 113.87(19) . . ?
C8A N1A Zn1 100.63(17) . . ?
C31A N1A Zn1 111.23(19) . . ?
C32A N2A C10A 109.2(2) . . ?
C32A N2A C9A 109.6(3) . . ?
C10A N2A C9A 110.1(2) . . ?
C32A N2A Zn1 113.6(2) . . ?
C10A N2A Zn1 109.96(19) . . ?
C9A N2A Zn1 104.26(18) . . ?
O3A C16A C15A 119.1(3) . . ?
O3A C16A C11A 122.3(3) . . ?
C15A C16A C11A 118.6(3) . . ?
O7A N4A O6A 122.6(3) . . ?
O7A N4A O5A 122.2(3) . . ?
O6A N4A O5A 115.2(3) . . ?
O7A N4A Er1 177.5(2) . . ?
O6A N4A Er1 57.92(15) . . ?
O5A N4A Er1 57.35(15) . . ?
C31B N1B C7B 110.0(3) . . ?
C31B N1B C8B 111.0(2) . . ?
C7B N1B C8B 108.6(3) . . ?
C31B N1B Zn2 111.2(2) . . ?
C7B N1B Zn2 113.85(19) . . ?
C8B N1B Zn2 101.91(19) . . ?
C13A C12A C11A 122.4(3) . . ?
C12A C11A C16A 118.7(3) . . ?
C12A C11A C10A 121.3(3) . . ?
C16A C11A C10A 120.0(3) . . ?
O10A N3A O8A 122.1(3) . . ?
O10A N3A O9A 122.7(3) . . ?
O8A N3A O9A 115.2(3) . . ?
O10A N3A Er1 174.6(2) . . ?
O8A N3A Er1 56.17(15) . . ?
O9A N3A Er1 59.28(15) . . ?
O10B N3B O9B 121.9(3) . . ?
O10B N3B O8B 122.5(3) . . ?
O9B N3B O8B 115.4(3) . . ?
O10B N3B Er2 171.0(2) . . ?
O9B N3B Er2 60.29(16) . . ?
O8B N3B Er2 55.29(15) . . ?
N3B O9B Er2 94.1(2) . . ?
O2E C2E O1E 124.8(3) . . ?
O2E C2E C1E 118.4(3) . . ?
O1E C2E C1E 116.8(3) . . ?
C15A C14A C13A 120.3(3) . . ?
O2D C2D O1D 124.7(3) . . ?
O2D C2D C1D 118.2(3) . . ?
O1D C2D C1D 117.1(3) . . ?
C14A C15A O4A 124.1(3) . . ?
C14A C15A C16A 122.0(3) . . ?
O4A C15A C16A 113.9(3) . . ?
C2A C3A C4A 119.4(3) . . ?
N2A C10A C11A 113.7(3) . . ?
N2B C10B C11B 113.0(2) . . ?
C12B C11B C16B 118.3(3) . . ?
C12B C11B C10B 121.3(3) . . ?
C16B C11B C10B 120.4(3) . . ?
C3A C2A C1A 121.2(3) . . ?
C3A C2A O2A 125.3(3) . . ?
C1A C2A O2A 113.5(3) . . ?
O1A C1A C2A 119.2(3) . . ?
O1A C1A C6A 120.8(3) . . ?
C2A C1A C6A 120.0(3) . . ?
C3B C2B C1B 121.8(3) . . ?
C3B C2B O2B 124.6(3) . . ?
C1B C2B O2B 113.6(3) . . ?
C2B C3B C4B 119.4(3) . . ?
O1B C1B C2B 118.9(3) . . ?
O1B C1B C6B 122.1(3) . . ?
C2B C1B C6B 119.0(3) . . ?
C14B C15B O4B 125.6(3) . . ?
C14B C15B C16B 120.9(3) . . ?
O4B C15B C16B 113.6(3) . . ?
O3B C16B C15B 118.5(3) . . ?
O3B C16B C11B 121.9(3) . . ?
C15B C16B C11B 119.6(3) . . ?
C15B C14B C13B 120.2(3) . . ?
C1B C6B C5B 118.9(3) . . ?
C1B C6B C7B 118.1(3) . . ?
C5B C6B C7B 123.0(3) . . ?
N2A C9A C8A 112.1(3) . . ?
N2B C9B C8B 111.9(3) . . ?
N1B C8B C9B 110.6(3) . . ?
C1A C6A C5A 118.3(3) . . ?
C1A C6A C7A 118.3(3) . . ?
C5A C6A C7A 123.3(3) . . ?
C4A C5A C6A 121.7(3) . . ?
N1A C8A C9A 111.6(3) . . ?
C12A C13A C14A 118.1(3) . . ?
C12A C13A C18A 122.0(3) . . ?
C14A C13A C18A 120.0(3) . . ?
C5A C4A C3A 119.3(3) . . ?
C5A C4A C17A 121.0(3) . . ?
C3A C4A C17A 119.6(3) . . ?
C13B C12B C11B 122.4(3) . . ?
C12B C13B C14B 118.6(3) . . ?
C12B C13B C18B 120.9(3) . . ?
C14B C13B C18B 120.5(3) . . ?
N1A C7A C6A 113.2(3) . . ?
N1B C7B C6B 113.9(3) . . ?
C5B C4B C3B 119.2(3) . . ?
C5B C4B C17B 121.9(3) . . ?
C3B C4B C17B 118.9(3) . . ?
C4B C5B C6B 121.6(3) . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.101

_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_Compound11
_database_code_depnum_ccdc_archive 'CCDC 1503435'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 N4 O12 Tm Zn'
_chemical_formula_sum            'C24 H33 N4 O12 Tm Zn'
_chemical_formula_weight         803.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -8.0393 4.1821 '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                   11.1639(4)
_cell_length_b                   11.7254(5)
_cell_length_c                   25.6988(8)
_cell_angle_alpha                83.027(3)
_cell_angle_beta                 79.709(3)
_cell_angle_gamma                62.765(4)
_cell_volume                     2939.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22273
_cell_measurement_theta_min      3.500
_cell_measurement_theta_max      68.113

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2260
_exptl_crystal_size_mid          0.1574
_exptl_crystal_size_min          0.0620
_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  0.46288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_reflns_number            22273
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.500
_diffrn_reflns_theta_max         68.113
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10716
_reflns_number_gt                10117
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0378P)²+5.9226P] 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         10716
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Tm1 Tm 0.27982(2) 0.86479(2) 0.13067(2) 0.01649(6) Uani 1 1 d . . . . .
Zn1 Zn -0.01097(5) 0.86416(5) 0.12241(2) 0.01743(11) Uani 1 1 d . . . . .
O3A O 0.1480(3) 0.8681(3) 0.07115(10) 0.0189(5) Uani 1 1 d . . . . .
O1A O 0.0616(3) 0.9626(3) 0.15821(11) 0.0236(6) Uani 1 1 d . . . . .
O1D O 0.0479(3) 0.6986(3) 0.16306(12) 0.0281(6) Uani 1 1 d . . . . .
O8A O 0.4709(3) 0.6980(3) 0.16827(11) 0.0251(6) Uani 1 1 d . . . . .
O6A O 0.3121(3) 1.0144(3) 0.06198(11) 0.0272(6) Uani 1 1 d . . . . .
O2A O 0.2211(3) 0.9101(3) 0.22951(10) 0.0217(5) Uani 1 1 d . . . . .
O4A O 0.4138(3) 0.7496(3) 0.04960(10) 0.0222(6) Uani 1 1 d . . . . .
O2D O 0.2577(3) 0.6808(3) 0.15485(12) 0.0275(6) Uani 1 1 d . . . . .
N4A N 0.2722(4) 1.1062(4) 0.09221(15) 0.0328(8) Uani 1 1 d . . . . .
N2A N -0.0944(3) 0.8225(3) 0.06220(13) 0.0242(7) Uani 1 1 d . . . . .
C2A C 0.0830(4) 0.9818(4) 0.24673(15) 0.0215(8) Uani 1 1 d . . . . .
O5A O 0.2401(4) 1.0826(3) 0.14042(13) 0.0382(8) Uani 1 1 d . . . . .
N3A N 0.5477(3) 0.7520(4) 0.15872(14) 0.0273(7) Uani 1 1 d . . . . .
O9A O 0.4931(3) 0.8671(3) 0.13938(13) 0.0360(7) Uani 1 1 d . . . . .
O10A O 0.6649(3) 0.6983(3) 0.16746(15) 0.0444(9) Uani 1 1 d . . . . .
O7A O 0.2636(5) 1.2115(3) 0.07535(17) 0.0603(12) Uani 1 1 d . . . . .
C2D C 0.1728(4) 0.6369(4) 0.16696(16) 0.0257(8) Uani 1 1 d . . . . .
N1A N -0.2100(3) 0.9928(3) 0.15030(13) 0.0227(7) Uani 1 1 d . . . . .
C10A C -0.0347(4) 0.8538(4) 0.00884(15) 0.0242(8) Uani 1 1 d . . . . .
H44A H -0.0586 0.9448 0.0061 0.029 Uiso 1 1 calc R U . . .
H44B H -0.0749 0.8369 -0.0180 0.029 Uiso 1 1 calc R U . . .
C16A C 0.2003(4) 0.7935(3) 0.02928(14) 0.0185(7) Uani 1 1 d . . . . .
C11A C 0.1177(4) 0.7787(4) -0.00225(15) 0.0217(8) Uani 1 1 d . . . . .
C7A C -0.2223(4) 1.1089(4) 0.17317(17) 0.0286(9) Uani 1 1 d . . . . .
H57A H -0.3171 1.1616 0.1863 0.034 Uiso 1 1 calc R U . . .
H57B H -0.1935 1.1586 0.1454 0.034 Uiso 1 1 calc R U . . .
C8A C -0.2726(4) 1.0278(4) 0.10091(17) 0.0299(9) Uani 1 1 d . . . . .
H60A H -0.2381 1.0811 0.0778 0.036 Uiso 1 1 calc R U . . .
H60B H -0.3703 1.0774 0.1094 0.036 Uiso 1 1 calc R U . . .
C12A C 0.1804(4) 0.6994(4) -0.04521(16) 0.0265(8) Uani 1 1 d . . . . .
H63 H 0.1261 0.6880 -0.0656 0.032 Uiso 1 1 calc R U . . .
C6A C -0.1383(4) 1.0772(4) 0.21776(16) 0.0266(8) Uani 1 1 d . . . . .
C21A C 0.3062(4) 0.8583(5) 0.27058(17) 0.0340(10) Uani 1 1 d . . . . .
H67A H 0.2828 0.7972 0.2926 0.051 Uiso 1 1 calc R U . . .
H67B H 0.2929 0.9265 0.2916 0.051 Uiso 1 1 calc R U . . .
H67C H 0.3997 0.8165 0.2550 0.051 Uiso 1 1 calc R U . . .
C3A C 0.0266(4) 1.0306(4) 0.29614(15) 0.0243(8) Uani 1 1 d . . . . .
H68 H 0.0821 1.0160 0.3217 0.029 Uiso 1 1 calc R U . . .
C14A C 0.4019(4) 0.6526(4) -0.02719(15) 0.0263(9) Uani 1 1 d . . . . .
H69 H 0.4962 0.6116 -0.0353 0.032 Uiso 1 1 calc R U . . .
C1A C 0.0013(4) 1.0066(4) 0.20691(15) 0.0228(8) Uani 1 1 d . . . . .
C9A C -0.2420(4) 0.9089(4) 0.07206(17) 0.0289(9) Uani 1 1 d . . . . .
H72A H -0.2880 0.8623 0.0931 0.035 Uiso 1 1 calc R U . . .
H72B H -0.2776 0.9356 0.0385 0.035 Uiso 1 1 calc R U . . .
C5A C -0.1954(4) 1.1223(4) 0.26917(17) 0.0295(9) Uani 1 1 d . . . . .
H74 H -0.2895 1.1663 0.2774 0.035 Uiso 1 1 calc R U . . .
C41A C 0.5467(5) 0.7365(5) 0.02619(19) 0.0390(11) Uani 1 1 d . . . . .
H75A H 0.5418 0.7768 -0.0087 0.059 Uiso 1 1 calc R U . . .
H75B H 0.6096 0.6471 0.0241 0.059 Uiso 1 1 calc R U . . .
H75C H 0.5770 0.7770 0.0476 0.059 Uiso 1 1 calc R U . . .
C18A C 0.3867(5) 0.5555(5) -0.10626(19) 0.0394(11) Uani 1 1 d . . . . .
H77A H 0.3385 0.5070 -0.1091 0.059 Uiso 1 1 calc R U . . .
H77B H 0.4796 0.4977 -0.1024 0.059 Uiso 1 1 calc R U . . .
H77C H 0.3838 0.6099 -0.1376 0.059 Uiso 1 1 calc R U . . .
C13A C 0.3209(4) 0.6367(4) -0.05858(16) 0.0283(9) Uani 1 1 d . . . . .
C15A C 0.3413(4) 0.7295(4) 0.01596(14) 0.0204(7) Uani 1 1 d . . . . .
C4A C -0.1146(4) 1.1024(4) 0.30779(16) 0.0268(9) Uani 1 1 d . . . . .
C31A C -0.2754(4) 0.9279(4) 0.18985(17) 0.0309(9) Uani 1 1 d . . . . .
H88A H -0.2486 0.8431 0.1789 0.046 Uiso 1 1 calc R U . . .
H88B H -0.3725 0.9763 0.1925 0.046 Uiso 1 1 calc R U . . .
H88C H -0.2474 0.9222 0.2237 0.046 Uiso 1 1 calc R U . . .
C32A C -0.0704(5) 0.6864(4) 0.06494(19) 0.0340(10) Uani 1 1 d . . . . .
H89A H 0.0256 0.6314 0.0580 0.051 Uiso 1 1 calc R U . . .
H89B H -0.1154 0.6747 0.0390 0.051 Uiso 1 1 calc R U . . .
H89C H -0.1057 0.6651 0.0996 0.051 Uiso 1 1 calc R U . . .
C1D C 0.2225(5) 0.4985(4) 0.1868(2) 0.0398(11) Uani 1 1 d . . . . .
H92A H 0.1753 0.4942 0.2215 0.060 Uiso 1 1 calc R U . . .
H92B H 0.3184 0.4613 0.1883 0.060 Uiso 1 1 calc R U . . .
H92C H 0.2055 0.4518 0.1631 0.060 Uiso 1 1 calc R U . . .
Tm2 Tm 0.30047(2) 0.23348(2) 0.38209(2) 0.01773(6) Uani 1 1 d . . . . .
Zn2 Zn 0.11631(5) 0.54787(4) 0.37630(2) 0.01607(10) Uani 1 1 d . . . . .
O4B O 0.4437(3) 0.2291(2) 0.44913(10) 0.0193(5) Uani 1 1 d . . . . .
O3B O 0.2071(3) 0.4075(2) 0.43128(10) 0.0189(5) Uani 1 1 d . . . . .
O1E O 0.2670(3) 0.5540(2) 0.32389(10) 0.0219(5) Uani 1 1 d . . . . .
N4B N 0.1861(4) 0.0844(3) 0.44483(15) 0.0309(8) Uani 1 1 d . . . . .
O2B O 0.2602(3) 0.2065(2) 0.29171(10) 0.0207(5) Uani 1 1 d . . . . .
O5B O 0.2615(3) 0.1222(3) 0.46156(10) 0.0220(5) Uani 1 1 d . . . . .
O2E O 0.4037(3) 0.3429(2) 0.33003(10) 0.0216(5) Uani 1 1 d . . . . .
C2E C 0.3773(4) 0.4549(4) 0.31199(14) 0.0211(8) Uani 1 1 d . . . . .
N1B N -0.0764(3) 0.6624(3) 0.35257(12) 0.0210(7) Uani 1 1 d . . . . .
N2B N 0.0686(3) 0.6977(3) 0.42695(12) 0.0221(7) Uani 1 1 d . . . . .
O7B O 0.1434(4) 0.0141(3) 0.47216(14) 0.0428(8) Uani 1 1 d . . . . .
C12B C 0.2599(4) 0.5555(4) 0.53655(15) 0.0241(8) Uani 1 1 d . . . . .
H35 H 0.2183 0.6314 0.5545 0.029 Uiso 1 1 calc R U . . .
C15B C 0.3876(4) 0.3340(4) 0.48141(14) 0.0187(7) Uani 1 1 d . . . . .
C1E C 0.4845(4) 0.4753(4) 0.27289(17) 0.0305(9) Uani 1 1 d . . . . .
H46A H 0.4432 0.5311 0.2440 0.046 Uiso 1 1 calc R U . . .
H46B H 0.5527 0.3942 0.2597 0.046 Uiso 1 1 calc R U . . .
H46C H 0.5259 0.5136 0.2901 0.046 Uiso 1 1 calc R U . . .
C13B C 0.3815(4) 0.4595(4) 0.55025(15) 0.0243(8) Uani 1 1 d . . . . .
C1B C 0.0558(4) 0.3888(3) 0.31446(15) 0.0189(7) Uani 1 1 d . . . . .
C14B C 0.4465(4) 0.3472(4) 0.52195(15) 0.0217(8) Uani 1 1 d . . . . .
H50 H 0.5289 0.2818 0.5303 0.026 Uiso 1 1 calc R U . . .
C8B C -0.1501(4) 0.7426(4) 0.39934(16) 0.0286(9) Uani 1 1 d . . . . .
H51A H -0.1702 0.6902 0.4284 0.034 Uiso 1 1 calc R U . . .
H51B H -0.2357 0.8112 0.3906 0.034 Uiso 1 1 calc R U . . .
C3B C 0.0819(4) 0.2883(4) 0.23376(16) 0.0257(8) Uani 1 1 d . . . . .
H52 H 0.1328 0.2219 0.2107 0.031 Uiso 1 1 calc R U . . .
C6B C -0.0697(4) 0.4857(4) 0.30436(16) 0.0225(8) Uani 1 1 d . . . . .
C10B C 0.0623(4) 0.6463(4) 0.48353(14) 0.0234(8) Uani 1 1 d . . . . .
H54A H 0.0313 0.7164 0.5069 0.028 Uiso 1 1 calc R U . . .
H54B H -0.0039 0.6124 0.4900 0.028 Uiso 1 1 calc R U . . .
O6B O 0.1607(6) 0.1241(5) 0.39855(17) 0.0803(18) Uani 1 1 d . . . . .
C16B C 0.2618(4) 0.4291(3) 0.46942(14) 0.0185(7) Uani 1 1 d . . . . .
C5B C -0.1184(4) 0.4813(4) 0.25837(18) 0.0287(9) Uani 1 1 d . . . . .
H58 H -0.2025 0.5457 0.2511 0.034 Uiso 1 1 calc R U . . .
C11B C 0.1971(4) 0.5425(4) 0.49666(14) 0.0215(8) Uani 1 1 d . . . . .
C9B C -0.0678(4) 0.7992(4) 0.41633(16) 0.0293(9) Uani 1 1 d . . . . .
H61A H -0.0566 0.8593 0.3888 0.035 Uiso 1 1 calc R U . . .
H61B H -0.1161 0.8461 0.4481 0.035 Uiso 1 1 calc R U . . .
C31B C -0.0685(4) 0.7434(4) 0.30441(16) 0.0256(8) Uani 1 1 d . . . . .
H62A H -0.0129 0.7838 0.3083 0.038 Uiso 1 1 calc R U . . .
H62B H -0.1582 0.8080 0.2995 0.038 Uiso 1 1 calc R U . . .
H62C H -0.0291 0.6908 0.2742 0.038 Uiso 1 1 calc R U . . .
C41B C 0.5610(4) 0.1201(4) 0.46532(18) 0.0300(9) Uani 1 1 d . . . . .
H64A H 0.5398 0.0944 0.5013 0.045 Uiso 1 1 calc R U . . .
H64B H 0.6346 0.1425 0.4627 0.045 Uiso 1 1 calc R U . . .
H64C H 0.5870 0.0505 0.4428 0.045 Uiso 1 1 calc R U . . .
C7B C -0.1488(4) 0.5876(4) 0.34394(17) 0.0252(8) Uani 1 1 d . . . . .
H66A H -0.2349 0.6464 0.3320 0.030 Uiso 1 1 calc R U . . .
H66B H -0.1685 0.5475 0.3775 0.030 Uiso 1 1 calc R U . . .
C2B C 0.1314(4) 0.2928(3) 0.27843(15) 0.0204(8) Uani 1 1 d . . . . .
C18B C 0.4427(4) 0.4738(4) 0.59544(17) 0.0308(9) Uani 1 1 d . . . . .
H76A H 0.5120 0.5008 0.5817 0.046 Uiso 1 1 calc R U . . .
H76B H 0.4822 0.3929 0.6147 0.046 Uiso 1 1 calc R U . . .
H76C H 0.3731 0.5369 0.6186 0.046 Uiso 1 1 calc R U . . .
C79 C 0.3633(5) 0.1502(4) 0.24766(18) 0.0367(11) Uani 1 1 d . . . . .
H79A H 0.3625 0.2164 0.2215 0.055 Uiso 1 1 calc R U . . .
H79B H 0.3455 0.0897 0.2324 0.055 Uiso 1 1 calc R U . . .
H79C H 0.4508 0.1069 0.2596 0.055 Uiso 1 1 calc R U . . .
C4B C -0.0440(5) 0.3828(4) 0.22324(18) 0.0289(9) Uani 1 1 d . . . . .
O8B O 0.5031(4) 0.0608(3) 0.35499(16) 0.0568(12) Uani 1 1 d . . . . .
N3B N 0.5028(4) -0.0469(5) 0.35098(16) 0.0462(12) Uani 1 1 d . . . . .
C32B C 0.1653(5) 0.7554(4) 0.41788(17) 0.0307(9) Uani 1 1 d . . . . .
H91A H 0.2529 0.6919 0.4259 0.046 Uiso 1 1 calc R U . . .
H91B H 0.1322 0.8263 0.4404 0.046 Uiso 1 1 calc R U . . .
H91C H 0.1730 0.7852 0.3815 0.046 Uiso 1 1 calc R U . . .
C17A C -0.1746(5) 1.1638(5) 0.36044(18) 0.0407(11) Uani 1 1 d . . . . .
H2A H -0.1240 1.1078 0.3874 0.061 Uiso 1 1 calc R U . . .
H2B H -0.2678 1.1787 0.3687 0.061 Uiso 1 1 calc R U . . .
H2C H -0.1702 1.2441 0.3588 0.061 Uiso 1 1 calc R U . . .
C17B C -0.0990(6) 0.3790(5) 0.1743(2) 0.0447(13) Uani 1 1 d . . . . .
H3A H -0.0491 0.4007 0.1436 0.067 Uiso 1 1 calc R U . . .
H3B H -0.1934 0.4396 0.1766 0.067 Uiso 1 1 calc R U . . .
H3C H -0.0896 0.2943 0.1715 0.067 Uiso 1 1 calc R U . . .
O1B O 0.1089(3) 0.3868(2) 0.35793(10) 0.0189(5) Uani 1 1 d . . . . .
O10B O 0.5742(3) -0.1176(3) 0.31777(16) 0.0469(9) Uani 1 1 d . . . . .
O9B1 O 0.3779(8) -0.0045(7) 0.3640(3) 0.0472(18) Uani 0.5 1 d . . P A 1
O9B2 O 0.4642(9) -0.1139(6) 0.3912(3) 0.055(2) Uani 0.5 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O1A 2.185(3) . ?
Tm1 O2D 2.282(3) . ?
Tm1 O3A 2.290(2) . ?
Tm1 O8A 2.402(3) . ?
Tm1 O5A 2.420(3) . ?
Tm1 O6A 2.433(3) . ?
Tm1 O9A 2.444(3) . ?
Tm1 O4A 2.475(3) . ?
Tm1 O2A 2.565(3) . ?
Tm1 N4A 2.851(4) . ?
Tm1 N3A 2.851(3) . ?
Tm1 Zn1 3.2944(5) . ?
Zn1 O1D 1.969(3) . ?
Zn1 O3A 2.028(3) . ?
Zn1 O1A 2.053(3) . ?
Zn1 N1A 2.086(3) . ?
Zn1 N2A 2.148(3) . ?
O3A C16A 1.342(4) . ?
O1A C1A 1.351(5) . ?
O1D C2D 1.259(5) . ?
O8A N3A 1.256(4) . ?
O6A N4A 1.265(5) . ?
O2A C2A 1.393(5) . ?
O2A C21A 1.435(5) . ?
O4A C15A 1.389(5) . ?
O4A C41A 1.443(5) . ?
O2D C2D 1.251(5) . ?
N4A O7A 1.224(5) . ?
N4A O5A 1.261(5) . ?
N2A C9A 1.480(5) . ?
N2A C32A 1.488(5) . ?
N2A C10A 1.495(5) . ?
C2A C3A 1.378(6) . ?
C2A C1A 1.407(6) . ?
N3A O10A 1.215(5) . ?
N3A O9A 1.278(5) . ?
C2D C1D 1.509(6) . ?
N1A C8A 1.482(5) . ?
N1A C31A 1.484(5) . ?
N1A C7A 1.486(5) . ?
C10A C11A 1.506(5) . ?
C16A C15A 1.396(5) . ?
C16A C11A 1.408(5) . ?
C11A C12A 1.397(6) . ?
C7A C6A 1.514(6) . ?
C8A C9A 1.528(6) . ?
C12A C13A 1.390(6) . ?
C6A C1A 1.383(6) . ?
C6A C5A 1.411(6) . ?
C3A C4A 1.401(6) . ?
C14A C15A 1.385(6) . ?
C14A C13A 1.398(6) . ?
C5A C4A 1.387(6) . ?
C18A C13A 1.507(6) . ?
C4A C17A 1.506(6) . ?
Tm2 O1B 2.208(2) . ?
Tm2 O3B 2.249(3) . ?
Tm2 O2E 2.269(3) . ?
Tm2 O8B 2.300(3) . ?
Tm2 O5B 2.371(3) . ?
Tm2 O6B 2.392(4) . ?
Tm2 O2B 2.525(3) . ?
Tm2 O4B 2.533(3) . ?
Tm2 O9B1 2.591(7) . ?
Tm2 N4B 2.812(4) . ?
Tm2 Zn2 3.2981(5) . ?
Zn2 O1E 1.981(3) . ?
Zn2 O3B 2.038(2) . ?
Zn2 O1B 2.042(3) . ?
Zn2 N1B 2.105(3) . ?
Zn2 N2B 2.125(3) . ?
O4B C15B 1.397(5) . ?
O4B C41B 1.433(4) . ?
O3B C16B 1.346(4) . ?
O1E C2E 1.266(5) . ?
N4B O7B 1.224(5) . ?
N4B O6B 1.256(5) . ?
N4B O5B 1.267(4) . ?
O2B C2B 1.403(4) . ?
O2B C79 1.436(5) . ?
O2E C2E 1.254(5) . ?
C2E C1E 1.508(5) . ?
N1B C31B 1.481(5) . ?
N1B C8B 1.489(5) . ?
N1B C7B 1.494(5) . ?
N2B C32B 1.488(6) . ?
N2B C9B 1.490(5) . ?
N2B C10B 1.507(5) . ?
C12B C13B 1.382(6) . ?
C12B C11B 1.400(6) . ?
C15B C14B 1.386(5) . ?
C15B C16B 1.396(5) . ?
C13B C14B 1.400(6) . ?
C13B C18B 1.510(5) . ?
C1B O1B 1.348(5) . ?
C1B C6B 1.387(5) . ?
C1B C2B 1.393(5) . ?
C8B C9B 1.499(6) . ?
C3B C2B 1.377(6) . ?
C3B C4B 1.383(6) . ?
C6B C5B 1.402(6) . ?
C6B C7B 1.500(6) . ?
C10B C11B 1.505(5) . ?
C16B C11B 1.395(5) . ?
C5B C4B 1.395(6) . ?
C4B C17B 1.509(6) . ?
O8B N3B 1.281(6) . ?
N3B O10B 1.173(5) . ?
N3B O9B1 1.242(8) . ?
N3B O9B2 1.352(8) . ?

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
O1A Tm1 O2D 84.91(10) . . ?
O1A Tm1 O3A 66.42(9) . . ?
O2D Tm1 O3A 78.02(10) . . ?
O1A Tm1 O8A 133.93(10) . . ?
O2D Tm1 O8A 66.33(9) . . ?
O3A Tm1 O8A 133.82(9) . . ?
O1A Tm1 O5A 76.93(11) . . ?
O2D Tm1 O5A 155.51(11) . . ?
O3A Tm1 O5A 108.69(11) . . ?
O8A Tm1 O5A 116.00(11) . . ?
O1A Tm1 O6A 102.63(10) . . ?
O2D Tm1 O6A 150.04(10) . . ?
O3A Tm1 O6A 78.66(9) . . ?
O8A Tm1 O6A 120.46(10) . . ?
O5A Tm1 O6A 52.28(10) . . ?
O1A Tm1 O9A 141.08(11) . . ?
O2D Tm1 O9A 118.53(10) . . ?
O3A Tm1 O9A 144.13(10) . . ?
O8A Tm1 O9A 52.35(9) . . ?
O5A Tm1 O9A 70.19(12) . . ?
O6A Tm1 O9A 73.08(10) . . ?
O1A Tm1 O4A 132.97(9) . . ?
O2D Tm1 O4A 83.61(10) . . ?
O3A Tm1 O4A 66.60(9) . . ?
O8A Tm1 O4A 80.68(9) . . ?
O5A Tm1 O4A 120.82(10) . . ?
O6A Tm1 O4A 69.96(9) . . ?
O9A Tm1 O4A 83.03(11) . . ?
O1A Tm1 O2A 66.01(9) . . ?
O2D Tm1 O2A 86.35(10) . . ?
O3A Tm1 O2A 130.88(9) . . ?
O8A Tm1 O2A 76.51(9) . . ?
O5A Tm1 O2A 71.38(10) . . ?
O6A Tm1 O2A 123.34(9) . . ?
O9A Tm1 O2A 83.87(10) . . ?
O4A Tm1 O2A 157.18(9) . . ?
O1A Tm1 N4A 89.27(11) . . ?
O2D Tm1 N4A 171.17(11) . . ?
O3A Tm1 N4A 93.58(10) . . ?
O8A Tm1 N4A 122.29(10) . . ?
O5A Tm1 N4A 26.07(11) . . ?
O6A Tm1 N4A 26.22(10) . . ?
O9A Tm1 N4A 69.98(10) . . ?
O4A Tm1 N4A 95.61(10) . . ?
O2A Tm1 N4A 97.35(10) . . ?
O1A Tm1 N3A 146.52(10) . . ?
O2D Tm1 N3A 92.01(10) . . ?
O3A Tm1 N3A 145.30(10) . . ?
O8A Tm1 N3A 25.91(10) . . ?
O5A Tm1 N3A 94.16(12) . . ?
O6A Tm1 N3A 96.56(10) . . ?
O9A Tm1 N3A 26.52(10) . . ?
O4A Tm1 N3A 79.39(9) . . ?
O2A Tm1 N3A 80.54(9) . . ?
N4A Tm1 N3A 96.49(11) . . ?
O1A Tm1 Zn1 37.56(7) . . ?
O2D Tm1 Zn1 61.43(7) . . ?
O3A Tm1 Zn1 37.41(6) . . ?
O8A Tm1 Zn1 127.45(7) . . ?
O5A Tm1 Zn1 109.17(9) . . ?
O6A Tm1 Zn1 107.77(7) . . ?
O9A Tm1 Zn1 178.38(9) . . ?
O4A Tm1 Zn1 98.54(6) . . ?
O2A Tm1 Zn1 94.52(6) . . ?
N4A Tm1 Zn1 110.14(8) . . ?
N3A Tm1 Zn1 153.34(7) . . ?
O1D Zn1 O3A 110.05(11) . . ?
O1D Zn1 O1A 103.30(12) . . ?
O3A Zn1 O1A 73.89(10) . . ?
O1D Zn1 N1A 111.74(12) . . ?
O3A Zn1 N1A 137.64(12) . . ?
O1A Zn1 N1A 90.08(12) . . ?
O1D Zn1 N2A 98.89(13) . . ?
O3A Zn1 N2A 93.36(11) . . ?
O1A Zn1 N2A 157.11(12) . . ?
N1A Zn1 N2A 86.85(13) . . ?
O1D Zn1 Tm1 89.63(8) . . ?
O3A Zn1 Tm1 43.33(7) . . ?
O1A Zn1 Tm1 40.45(7) . . ?
N1A Zn1 Tm1 130.29(10) . . ?
N2A Zn1 Tm1 135.31(9) . . ?
C16A O3A Zn1 120.2(2) . . ?
C16A O3A Tm1 122.1(2) . . ?
Zn1 O3A Tm1 99.27(10) . . ?
C1A O1A Zn1 118.9(2) . . ?
C1A O1A Tm1 127.0(2) . . ?
Zn1 O1A Tm1 101.99(11) . . ?
C2D O1D Zn1 117.0(3) . . ?
N3A O8A Tm1 97.5(2) . . ?
N4A O6A Tm1 95.6(2) . . ?
C2A O2A C21A 115.3(3) . . ?
C2A O2A Tm1 114.7(2) . . ?
C21A O2A Tm1 129.4(2) . . ?
C15A O4A C41A 115.3(3) . . ?
C15A O4A Tm1 116.2(2) . . ?
C41A O4A Tm1 125.6(2) . . ?
C2D O2D Tm1 143.5(3) . . ?
O7A N4A O5A 122.5(4) . . ?
O7A N4A O6A 121.8(4) . . ?
O5A N4A O6A 115.7(3) . . ?
O7A N4A Tm1 177.4(4) . . ?
O5A N4A Tm1 57.5(2) . . ?
O6A N4A Tm1 58.16(19) . . ?
C9A N2A C32A 110.2(3) . . ?
C9A N2A C10A 110.2(3) . . ?
C32A N2A C10A 109.3(3) . . ?
C9A N2A Zn1 104.5(2) . . ?
C32A N2A Zn1 113.0(3) . . ?
C10A N2A Zn1 109.5(2) . . ?
C3A C2A O2A 126.0(4) . . ?
C3A C2A C1A 121.0(4) . . ?
O2A C2A C1A 112.9(3) . . ?
N4A O5A Tm1 96.4(2) . . ?
O10A N3A O8A 122.2(4) . . ?
O10A N3A O9A 122.8(4) . . ?
O8A N3A O9A 115.0(3) . . ?
O10A N3A Tm1 175.2(3) . . ?
O8A N3A Tm1 56.63(18) . . ?
O9A N3A Tm1 58.65(18) . . ?
N3A O9A Tm1 94.8(2) . . ?
O2D C2D O1D 125.1(4) . . ?
O2D C2D C1D 118.2(4) . . ?
O1D C2D C1D 116.7(4) . . ?
C8A N1A C31A 110.7(3) . . ?
C8A N1A C7A 110.6(3) . . ?
C31A N1A C7A 109.4(3) . . ?
C8A N1A Zn1 100.8(2) . . ?
C31A N1A Zn1 110.7(3) . . ?
C7A N1A Zn1 114.3(2) . . ?
N2A C10A C11A 113.6(3) . . ?
O3A C16A C15A 119.0(3) . . ?
O3A C16A C11A 122.3(3) . . ?
C15A C16A C11A 118.7(3) . . ?
C12A C11A C16A 118.6(4) . . ?
C12A C11A C10A 121.5(3) . . ?
C16A C11A C10A 119.8(3) . . ?
N1A C7A C6A 113.0(3) . . ?
N1A C8A C9A 111.6(3) . . ?
C13A C12A C11A 122.5(4) . . ?
C1A C6A C5A 118.5(4) . . ?
C1A C6A C7A 118.5(4) . . ?
C5A C6A C7A 122.9(4) . . ?
C2A C3A C4A 119.8(4) . . ?
C15A C14A C13A 119.8(4) . . ?
O1A C1A C6A 121.0(4) . . ?
O1A C1A C2A 119.0(3) . . ?
C6A C1A C2A 119.9(4) . . ?
N2A C9A C8A 112.2(3) . . ?
C4A C5A C6A 121.6(4) . . ?
C12A C13A C14A 118.4(4) . . ?
C12A C13A C18A 121.8(4) . . ?
C14A C13A C18A 119.8(4) . . ?
C14A C15A O4A 123.7(3) . . ?
C14A C15A C16A 122.0(4) . . ?
O4A C15A C16A 114.3(3) . . ?
C5A C4A C3A 119.1(4) . . ?
C5A C4A C17A 121.4(4) . . ?
C3A C4A C17A 119.4(4) . . ?
O1B Tm2 O3B 66.10(9) . . ?
O1B Tm2 O2E 85.89(9) . . ?
O3B Tm2 O2E 83.65(9) . . ?
O1B Tm2 O8B 145.54(11) . . ?
O3B Tm2 O8B 143.07(11) . . ?
O2E Tm2 O8B 81.89(14) . . ?
O1B Tm2 O5B 111.89(9) . . ?
O3B Tm2 O5B 85.53(9) . . ?
O2E Tm2 O5B 153.12(9) . . ?
O8B Tm2 O5B 92.35(14) . . ?
O1B Tm2 O6B 79.73(14) . . ?
O3B Tm2 O6B 109.82(17) . . ?
O2E Tm2 O6B 153.73(11) . . ?
O8B Tm2 O6B 97.72(19) . . ?
O5B Tm2 O6B 52.94(10) . . ?
O1B Tm2 O2B 66.44(9) . . ?
O3B Tm2 O2B 130.32(8) . . ?
O2E Tm2 O2B 79.21(9) . . ?
O8B Tm2 O2B 79.63(10) . . ?
O5B Tm2 O2B 125.76(9) . . ?
O6B Tm2 O2B 74.92(12) . . ?
O1B Tm2 O4B 131.05(9) . . ?
O3B Tm2 O4B 65.26(8) . . ?
O2E Tm2 O4B 83.69(9) . . ?
O8B Tm2 O4B 79.47(10) . . ?
O5B Tm2 O4B 69.43(9) . . ?
O6B Tm2 O4B 122.23(10) . . ?
O2B Tm2 O4B 154.60(8) . . ?
O1B Tm2 O9B1 120.96(19) . . ?
O3B Tm2 O9B1 155.59(18) . . ?
O2E Tm2 O9B1 118.97(18) . . ?
O8B Tm2 O9B1 43.9(2) . . ?
O5B Tm2 O9B1 70.11(18) . . ?
O6B Tm2 O9B1 54.0(2) . . ?
O2B Tm2 O9B1 67.49(18) . . ?
O4B Tm2 O9B1 105.77(19) . . ?
O1B Tm2 N4B 96.87(10) . . ?
O3B Tm2 N4B 99.23(10) . . ?
O2E Tm2 N4B 176.63(10) . . ?
O8B Tm2 N4B 94.75(15) . . ?
O5B Tm2 N4B 26.60(10) . . ?
O6B Tm2 N4B 26.37(11) . . ?
O2B Tm2 N4B 100.08(9) . . ?
O4B Tm2 N4B 95.88(9) . . ?
O9B1 Tm2 N4B 57.90(18) . . ?
O1B Tm2 Zn2 37.33(7) . . ?
O3B Tm2 Zn2 37.42(6) . . ?
O2E Tm2 Zn2 65.23(7) . . ?
O8B Tm2 Zn2 147.12(13) . . ?
O5B Tm2 Zn2 116.82(7) . . ?
O6B Tm2 Zn2 111.64(14) . . ?
O2B Tm2 Zn2 93.62(6) . . ?
O4B Tm2 Zn2 96.13(6) . . ?
O9B1 Tm2 Zn2 157.96(18) . . ?
N4B Tm2 Zn2 118.14(8) . . ?
O1E Zn2 O3B 105.63(11) . . ?
O1E Zn2 O1B 103.04(11) . . ?
O3B Zn2 O1B 73.13(10) . . ?
O1E Zn2 N1B 112.97(12) . . ?
O3B Zn2 N1B 140.54(12) . . ?
O1B Zn2 N1B 90.12(11) . . ?
O1E Zn2 N2B 102.96(12) . . ?
O3B Zn2 N2B 93.10(11) . . ?
O1B Zn2 N2B 153.05(12) . . ?
N1B Zn2 N2B 86.23(12) . . ?
O1E Zn2 Tm2 86.69(8) . . ?
O3B Zn2 Tm2 42.10(7) . . ?
O1B Zn2 Tm2 40.97(7) . . ?
N1B Zn2 Tm2 131.03(9) . . ?
N2B Zn2 Tm2 134.51(8) . . ?
C15B O4B C41B 115.5(3) . . ?
C15B O4B Tm2 116.4(2) . . ?
C41B O4B Tm2 126.6(2) . . ?
C16B O3B Zn2 121.2(2) . . ?
C16B O3B Tm2 126.6(2) . . ?
Zn2 O3B Tm2 100.48(10) . . ?
C2E O1E Zn2 122.4(2) . . ?
O7B N4B O6B 123.8(4) . . ?
O7B N4B O5B 121.7(3) . . ?
O6B N4B O5B 114.6(3) . . ?
O7B N4B Tm2 176.5(3) . . ?
O6B N4B Tm2 57.8(2) . . ?
O5B N4B Tm2 56.87(18) . . ?
C2B O2B C79 115.3(3) . . ?
C2B O2B Tm2 114.5(2) . . ?
C79 O2B Tm2 126.1(3) . . ?
N4B O5B Tm2 96.5(2) . . ?
C2E O2E Tm2 139.8(3) . . ?
O2E C2E O1E 125.4(4) . . ?
O2E C2E C1E 118.2(3) . . ?
O1E C2E C1E 116.4(3) . . ?
C31B N1B C8B 111.0(3) . . ?
C31B N1B C7B 109.4(3) . . ?
C8B N1B C7B 109.3(3) . . ?
C31B N1B Zn2 111.7(2) . . ?
C8B N1B Zn2 101.5(2) . . ?
C7B N1B Zn2 113.7(2) . . ?
C32B N2B C9B 108.5(3) . . ?
C32B N2B C10B 108.8(3) . . ?
C9B N2B C10B 110.5(3) . . ?
C32B N2B Zn2 115.1(2) . . ?
C9B N2B Zn2 105.2(2) . . ?
C10B N2B Zn2 108.6(2) . . ?
C13B C12B C11B 122.3(4) . . ?
C14B C15B C16B 121.1(3) . . ?
C14B C15B O4B 125.4(3) . . ?
C16B C15B O4B 113.5(3) . . ?
C12B C13B C14B 118.8(4) . . ?
C12B C13B C18B 121.0(4) . . ?
C14B C13B C18B 120.2(4) . . ?
O1B C1B C6B 121.5(3) . . ?
O1B C1B C2B 118.7(3) . . ?
C6B C1B C2B 119.8(3) . . ?
C15B C14B C13B 119.7(3) . . ?
N1B C8B C9B 111.5(3) . . ?
C2B C3B C4B 119.7(4) . . ?
C1B C6B C5B 118.2(4) . . ?
C1B C6B C7B 118.6(3) . . ?
C5B C6B C7B 123.2(4) . . ?
C11B C10B N2B 113.1(3) . . ?
N4B O6B Tm2 95.8(2) . . ?
O3B C16B C11B 122.2(3) . . ?
O3B C16B C15B 118.1(3) . . ?
C11B C16B C15B 119.8(3) . . ?
C4B C5B C6B 121.7(4) . . ?
C16B C11B C12B 118.3(3) . . ?
C16B C11B C10B 120.2(3) . . ?
C12B C11B C10B 121.5(4) . . ?
N2B C9B C8B 111.4(3) . . ?
N1B C7B C6B 113.7(3) . . ?
C3B C2B C1B 121.5(4) . . ?
C3B C2B O2B 124.8(4) . . ?
C1B C2B O2B 113.7(3) . . ?
C3B C4B C5B 119.0(4) . . ?
C3B C4B C17B 120.1(4) . . ?
C5B C4B C17B 120.8(4) . . ?
N3B O8B Tm2 118.5(3) . . ?
O10B N3B O9B1 129.4(6) . . ?
O10B N3B O8B 122.2(5) . . ?
O9B1 N3B O8B 94.2(5) . . ?
O10B N3B O9B2 108.7(5) . . ?
O8B N3B O9B2 125.1(5) . . ?
C1B O1B Zn2 119.7(2) . . ?
C1B O1B Tm2 125.8(2) . . ?
Zn2 O1B Tm2 101.70(11) . . ?
N3B O9B1 Tm2 103.4(5) . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.112

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT241_Compound11          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O6B Check 
RESPONSE: This atom is affected by the disorder of a neighbouring coordination 
nitrate anion.
;
# end Validation Reply Form
