# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1818433'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H94 Cl5 N15 O22 Tb2 Zn5'
_chemical_formula_weight         2463.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   31.7901(10)
_cell_length_b                   19.3393(8)
_cell_length_c                   20.8912(13)
_cell_angle_alpha                90
_cell_angle_beta                 124.8200(10)
_cell_angle_gamma                90
_cell_volume                     10544.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.1223
_cell_measurement_theta_max      25.3708

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             4928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33121
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9560
_reflns_number_gt                6800
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0004P)²+274.9873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9560
_refine_ls_number_parameters     623
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5485(3) 0.4018(4) 0.1545(4) 0.0303(18) Uani 1 1 d . . . . .
C2 C 0.5470(3) 0.4641(5) 0.1881(5) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.5049(3) 0.5067(4) 0.1519(5) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.5051 0.5492 0.1750 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4618(3) 0.4855(5) 0.0803(6) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.4322 0.5142 0.0542 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4611(3) 0.4242(5) 0.0466(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.4309 0.4104 -0.0016 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5043(3) 0.3819(5) 0.0825(5) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.5007(3) 0.3098(5) 0.0493(5) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.4671 0.3067 -0.0027 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5127(5) 0.1917(6) 0.0662(7) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.4805 0.1656 0.0315 0.079 Uiso 1 1 calc R U . . .
H8B H 0.5376 0.1610 0.1095 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5342(5) 0.2154(5) 0.0211(6) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.5671 0.1922 0.0400 0.072 Uiso 1 1 calc R U . . .
H9B H 0.5097 0.2066 -0.0354 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5411(4) 0.3323(5) -0.0236(5) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.5399 0.3823 -0.0145 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5100 0.3206 -0.0755 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5882(4) 0.3170(5) -0.0225(5) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.5870 0.2691 -0.0402 0.055 Uiso 1 1 calc R U . . .
H11B H 0.5905 0.3493 -0.0572 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6769(4) 0.3356(4) 0.0745(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.6799 0.3358 0.0317 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7229(3) 0.3605(4) 0.2170(5) 0.0307(19) Uani 1 1 d . . . . .
C14 C 0.7236(4) 0.3462(4) 0.1508(5) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.7703(4) 0.3445(5) 0.1595(6) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.7710 0.3362 0.1153 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8159(4) 0.3546(5) 0.2317(6) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.8474 0.3519 0.2367 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8160(4) 0.3688(5) 0.2971(6) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.8473 0.3762 0.3464 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7700(3) 0.3719(4) 0.2890(5) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.5956(3) 0.5435(4) 0.2958(5) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.5911 0.5803 0.2602 0.059 Uiso 1 1 calc R U . . .
H19B H 0.6293 0.5482 0.3454 0.059 Uiso 1 1 calc R U . . .
H19C H 0.5688 0.5471 0.3053 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8090(3) 0.4003(5) 0.4235(5) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.8350 0.3647 0.4377 0.064 Uiso 1 1 calc R U . . .
H20B H 0.8010 0.4011 0.4624 0.064 Uiso 1 1 calc R U . . .
H20C H 0.8222 0.4455 0.4218 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6984(3) 0.3455(3) 0.4838(4) 0.0198(15) Uani 1 1 d . . . . .
C22 C 0.6468(3) 0.3273(4) 0.4412(4) 0.0270(17) Uani 1 1 d . . . . .
C23 C 0.6265(3) 0.2930(4) 0.4763(5) 0.0324(19) Uani 1 1 d . . . . .
H23 H 0.5912 0.2807 0.4469 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6586(3) 0.2770(4) 0.5550(5) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.6452 0.2534 0.5796 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7095(3) 0.2948(4) 0.5978(5) 0.0305(18) Uani 1 1 d . . . . .
H25 H 0.7309 0.2835 0.6516 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7302(3) 0.3291(4) 0.5632(4) 0.0272(17) Uani 1 1 d . . . . .
C27 C 0.7860(3) 0.3520(4) 0.6101(4) 0.0240(16) Uani 1 1 d . . . . .
H27 H 0.8041 0.3291 0.5893 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8176(3) 0.4003(4) 0.7381(4) 0.0310(18) Uani 1 1 d . . . . .
H28A H 0.8535 0.4162 0.7732 0.037 Uiso 1 1 calc R U . . .
H28B H 0.8033 0.3920 0.7689 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7849(3) 0.4515(4) 0.6715(5) 0.034(2) Uani 1 1 d . . . . .
H29A H 0.7485 0.4492 0.6534 0.041 Uiso 1 1 calc R U . . .
H29B H 0.7974 0.4994 0.6883 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8417(3) 0.4496(4) 0.6280(5) 0.0337(19) Uani 1 1 d . . . . .
H30A H 0.8500 0.4216 0.5969 0.040 Uiso 1 1 calc R U . . .
H30B H 0.8682 0.4405 0.6839 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8419(3) 0.5259(4) 0.6108(5) 0.036(2) Uani 1 1 d . . . . .
H31A H 0.8380 0.5546 0.6463 0.044 Uiso 1 1 calc R U . . .
H31B H 0.8746 0.5384 0.6180 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8017(3) 0.5848(4) 0.4884(5) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.8310 0.6139 0.5151 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7266(3) 0.5500(4) 0.3569(5) 0.0283(18) Uani 1 1 d . . . . .
C34 C 0.7648(3) 0.5974(4) 0.4067(5) 0.0325(19) Uani 1 1 d . . . . .
C35 C 0.7713(4) 0.6572(4) 0.3743(5) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.7977 0.6891 0.4075 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7398(4) 0.6700(4) 0.2953(6) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.7425 0.7122 0.2748 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7041(4) 0.6209(4) 0.2462(5) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.6833 0.6289 0.1915 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6982(3) 0.5607(4) 0.2750(5) 0.0309(18) Uani 1 1 d . . . . .
C39 C 0.5650(3) 0.3336(6) 0.3192(5) 0.050(3) Uani 1 1 d . . . . .
H39A H 0.5606 0.2833 0.3172 0.076 Uiso 1 1 calc R U . . .
H39B H 0.5485 0.3516 0.2662 0.076 Uiso 1 1 calc R U . . .
H39C H 0.5492 0.3547 0.3433 0.076 Uiso 1 1 calc R U . . .
C40 C 0.6359(4) 0.5148(5) 0.1484(5) 0.046(2) Uani 1 1 d . . . . .
H40A H 0.6179 0.5593 0.1339 0.069 Uiso 1 1 calc R U . . .
H40B H 0.6108 0.4772 0.1241 0.069 Uiso 1 1 calc R U . . .
H40C H 0.6584 0.5132 0.1304 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6652(3) 0.2223(4) 0.2713(5) 0.0311(18) Uani 1 1 d . . . . .
Cl1 Cl 0.67473(8) 0.51851(11) 0.50380(12) 0.0367(5) Uani 1 1 d . . . . .
Cl2B Cl 0.5000 0.6785(2) 0.2500 0.0768(12) Uani 1 2 d S T P . .
Cl2C Cl 0.5580(3) 0.8467(4) 0.3568(6) 0.231(4) Uani 1 1 d . . . . .
N1 N 0.5028(3) 0.2530(4) 0.0971(5) 0.056(2) Uani 1 1 d . . . . .
H1A H 0.5291 0.2597 0.1479 0.067 Uiso 1 1 d R U . . .
N2 N 0.5416(3) 0.2913(4) 0.0381(4) 0.0426(19) Uani 1 1 d . . . . .
N3 N 0.6321(3) 0.3260(4) 0.0584(4) 0.0381(18) Uani 1 1 d . . . . .
N4 N 0.7908(2) 0.4292(3) 0.6086(4) 0.0245(14) Uani 1 1 d . . . . .
N5 N 0.7983(2) 0.5374(3) 0.5287(4) 0.0292(15) Uani 1 1 d . . . . .
N6 N 0.8136(3) 0.3386(3) 0.6940(4) 0.0300(15) Uani 1 1 d . . . . .
N1S N 0.5589(8) 0.7981(15) 0.1950(18) 0.112(10) Uani 0.5 1 d D U P . .
N2S N 0.5754(10) 0.7497(14) 0.1811(13) 0.094(8) Uani 0.5 1 d D U P . .
N3S N 0.5919(9) 0.7030(16) 0.1659(16) 0.113(10) Uani 0.5 1 d D U P . .
O1 O 0.5914(2) 0.3648(3) 0.1941(3) 0.0302(13) Uani 1 1 d . . . . .
O2 O 0.6805(2) 0.3649(3) 0.2142(3) 0.0310(13) Uani 1 1 d . . . . .
O3 O 0.5921(2) 0.4768(3) 0.2614(3) 0.0292(12) Uani 1 1 d . . . . .
O4 O 0.7633(2) 0.3846(3) 0.3481(3) 0.0363(14) Uani 1 1 d . . . . .
O5 O 0.71532(19) 0.3811(3) 0.4471(3) 0.0240(11) Uani 1 1 d . . . . .
O6 O 0.7145(2) 0.4928(3) 0.3801(3) 0.0276(12) Uani 1 1 d . . . . .
O7 O 0.6183(2) 0.3499(3) 0.3643(3) 0.0314(13) Uani 1 1 d . . . . .
O8 O 0.6663(2) 0.5071(3) 0.2322(3) 0.0333(13) Uani 1 1 d . . . . .
O9 O 0.6385(2) 0.2225(3) 0.1969(3) 0.0380(14) Uani 1 1 d . . . . .
O10 O 0.6721(2) 0.2738(3) 0.3141(3) 0.0281(12) Uani 1 1 d . . . . .
O11A O 0.8319(6) 0.7346(8) 0.5766(9) 0.093(6) Uani 0.596(17) 1 d . U P A 1
H11C H 0.8447 0.7455 0.5517 0.112 Uiso 0.596(17) 1 d R U P A 1
H11D H 0.8545 0.7487 0.6225 0.112 Uiso 0.596(17) 1 d R U P A 1
O11B O 0.8369(7) 0.7896(9) 0.6167(10) 0.059(6) Uani 0.404(17) 1 d . U P A 2
H11E H 0.8284 0.8254 0.5882 0.070 Uiso 0.404(17) 1 d R U P A 2
H11F H 0.8244 0.7922 0.6433 0.070 Uiso 0.404(17) 1 d R U P A 2
Tb1 Tb 0.66962(2) 0.39375(2) 0.31117(2) 0.02414(11) Uani 1 1 d . . . . .
Zn1 Zn 0.61564(4) 0.30897(5) 0.13826(5) 0.0309(2) Uani 1 1 d . . . . .
Zn2 Zn 0.73654(3) 0.47725(4) 0.49480(5) 0.0245(2) Uani 1 1 d . . . . .
Zn3 Zn 0.51853(15) 0.78777(19) 0.2413(3) 0.1028(12) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.331(9) . ?
C1 C6 1.404(11) . ?
C1 C2 1.410(12) . ?
C2 C3 1.373(11) . ?
C2 O3 1.399(9) . ?
C3 C4 1.394(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.533(13) . ?
C7 N1 1.459(11) . ?
C7 N2 1.489(12) . ?
C7 H7 1.0000 . ?
C8 N1 1.468(13) . ?
C8 C9 1.516(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.496(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.505(11) . ?
C10 C11 1.515(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.463(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.275(11) . ?
C12 C14 1.444(13) . ?
C12 H12 0.9500 . ?
C13 O2 1.319(10) . ?
C13 C18 1.408(11) . ?
C13 C14 1.423(11) . ?
C14 C15 1.389(12) . ?
C15 C16 1.384(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(12) . ?
C17 H17 0.9500 . ?
C18 O4 1.389(10) . ?
C19 O3 1.450(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.439(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O5 1.351(8) . ?
C21 C22 1.391(10) . ?
C21 C26 1.400(10) . ?
C22 O7 1.389(9) . ?
C22 C23 1.393(11) . ?
C23 C24 1.388(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.521(11) . ?
C27 N6 1.468(9) . ?
C27 N4 1.503(9) . ?
C27 H27 1.0000 . ?
C28 N6 1.467(9) . ?
C28 C29 1.532(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.493(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.481(10) . ?
C30 C31 1.520(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N5 1.482(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N5 1.290(10) . ?
C32 C34 1.436(11) . ?
C32 H32 0.9500 . ?
C33 O6 1.349(9) . ?
C33 C34 1.398(11) . ?
C33 C38 1.421(11) . ?
C34 C35 1.413(11) . ?
C35 C36 1.378(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(11) . ?
C37 H37 0.9500 . ?
C38 O8 1.367(9) . ?
C39 O7 1.428(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.446(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O10 1.271(9) . ?
C41 O9 1.276(9) . ?
C41 N6 1.345(10) 7_656 ?
Cl1 Zn2 2.226(2) . ?
Cl2B Zn3 2.228(6) 2_655 ?
Cl2B Zn3 2.228(6) . ?
Cl2C Zn3 2.289(10) . ?
Cl2C Zn3 2.394(9) 2_655 ?
N1 H1A 0.9100 . ?
N2 Zn1 2.100(7) . ?
N3 Zn1 2.043(7) . ?
N4 Zn2 2.193(6) . ?
N5 Zn2 2.030(6) . ?
N6 C41 1.345(10) 7_656 ?
N1S N2S 1.188(8) . ?
N1S Zn3 2.01(3) . ?
N2S N3S 1.176(8) . ?
O1 Zn1 2.036(5) . ?
O1 Tb1 2.352(5) . ?
O2 Zn1 2.050(6) . ?
O2 Tb1 2.310(5) . ?
O3 Tb1 2.609(5) . ?
O4 Tb1 2.622(6) . ?
O5 Zn2 2.035(5) . ?
O5 Tb1 2.350(5) . ?
O6 Zn2 2.099(5) . ?
O6 Tb1 2.331(5) . ?
O7 Tb1 2.583(5) . ?
O8 Tb1 2.708(5) . ?
O9 Zn1 1.951(5) . ?
O10 Tb1 2.321(5) . ?
O11A H11C 0.8501 . ?
O11A H11D 0.8500 . ?
O11B H11E 0.8500 . ?
O11B H11F 0.8502 . ?
Tb1 Zn1 3.4063(10) . ?
Tb1 Zn2 3.5398(9) . ?
Zn3 Zn3 1.416(7) 2_655 ?
Zn3 Cl2C 2.394(9) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.2(8) . . ?
O1 C1 C2 117.7(7) . . ?
C6 C1 C2 118.0(8) . . ?
C3 C2 O3 124.5(8) . . ?
C3 C2 C1 122.6(8) . . ?
O3 C2 C1 112.9(7) . . ?
C2 C3 C4 117.8(8) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 121.5(8) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.6(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(8) . . ?
C5 C6 C7 119.6(8) . . ?
C1 C6 C7 120.3(8) . . ?
N1 C7 N2 103.0(7) . . ?
N1 C7 C6 114.4(8) . . ?
N2 C7 C6 116.3(7) . . ?
N1 C7 H7 107.6 . . ?
N2 C7 H7 107.6 . . ?
C6 C7 H7 107.6 . . ?
N1 C8 C9 108.3(9) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 102.5(8) . . ?
N2 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
N2 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
N2 C10 C11 110.9(8) . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 C10 106.2(7) . . ?
N3 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
N3 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N3 C12 C14 126.9(8) . . ?
N3 C12 H12 116.5 . . ?
C14 C12 H12 116.5 . . ?
O2 C13 C18 118.3(7) . . ?
O2 C13 C14 123.6(8) . . ?
C18 C13 C14 118.2(8) . . ?
C15 C14 C13 119.1(8) . . ?
C15 C14 C12 119.3(8) . . ?
C13 C14 C12 121.6(8) . . ?
C16 C15 C14 120.9(9) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.9(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 O4 126.2(8) . . ?
C17 C18 C13 122.1(8) . . ?
O4 C18 C13 111.7(7) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 118.1(6) . . ?
O5 C21 C26 122.3(7) . . ?
C22 C21 C26 119.5(7) . . ?
O7 C22 C21 114.4(7) . . ?
O7 C22 C23 124.5(7) . . ?
C21 C22 C23 121.0(7) . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.9(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.1(7) . . ?
C25 C26 C27 121.8(7) . . ?
C21 C26 C27 119.1(7) . . ?
N6 C27 N4 101.6(6) . . ?
N6 C27 C26 113.6(6) . . ?
N4 C27 C26 111.8(6) . . ?
N6 C27 H27 109.9 . . ?
N4 C27 H27 109.9 . . ?
C26 C27 H27 109.9 . . ?
N6 C28 C29 100.7(6) . . ?
N6 C28 H28A 111.6 . . ?
C29 C28 H28A 111.6 . . ?
N6 C28 H28B 111.6 . . ?
C29 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
N4 C29 C28 104.4(6) . . ?
N4 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
N4 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
N4 C30 C31 110.3(7) . . ?
N4 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N4 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N5 C31 C30 106.9(6) . . ?
N5 C31 H31A 110.3 . . ?
C30 C31 H31A 110.3 . . ?
N5 C31 H31B 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
N5 C32 C34 125.5(8) . . ?
N5 C32 H32 117.2 . . ?
C34 C32 H32 117.2 . . ?
O6 C33 C34 125.1(7) . . ?
O6 C33 C38 115.8(7) . . ?
C34 C33 C38 119.1(7) . . ?
C33 C34 C35 118.9(8) . . ?
C33 C34 C32 123.1(7) . . ?
C35 C34 C32 117.7(8) . . ?
C36 C35 C34 121.0(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 121.1(8) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
O8 C38 C37 126.3(7) . . ?
O8 C38 C33 113.7(7) . . ?
C37 C38 C33 119.9(8) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 O9 125.6(7) . . ?
O10 C41 N6 118.3(7) . 7_656 ?
O9 C41 N6 116.0(7) . 7_656 ?
Zn3 Cl2B Zn3 37.1(2) 2_655 . ?
Zn3 Cl2C Zn3 35.1(2) . 2_655 ?
C7 N1 C8 104.1(8) . . ?
C7 N1 H1A 110.1 . . ?
C8 N1 H1A 110.0 . . ?
C7 N2 C9 103.8(8) . . ?
C7 N2 C10 115.1(7) . . ?
C9 N2 C10 113.0(8) . . ?
C7 N2 Zn1 112.7(5) . . ?
C9 N2 Zn1 109.3(6) . . ?
C10 N2 Zn1 103.0(6) . . ?
C12 N3 C11 120.5(8) . . ?
C12 N3 Zn1 125.2(6) . . ?
C11 N3 Zn1 113.8(6) . . ?
C30 N4 C29 110.5(6) . . ?
C30 N4 C27 111.6(6) . . ?
C29 N4 C27 101.8(6) . . ?
C30 N4 Zn2 104.1(4) . . ?
C29 N4 Zn2 114.5(5) . . ?
C27 N4 Zn2 114.6(4) . . ?
C32 N5 C31 119.3(7) . . ?
C32 N5 Zn2 127.2(6) . . ?
C31 N5 Zn2 113.4(5) . . ?
C41 N6 C28 122.5(6) 7_656 . ?
C41 N6 C27 124.9(6) 7_656 . ?
C28 N6 C27 112.6(6) . . ?
N2S N1S Zn3 122(3) . . ?
N3S N2S N1S 178(4) . . ?
C1 O1 Zn1 121.2(5) . . ?
C1 O1 Tb1 128.2(5) . . ?
Zn1 O1 Tb1 101.6(2) . . ?
C13 O2 Zn1 123.5(5) . . ?
C13 O2 Tb1 129.7(5) . . ?
Zn1 O2 Tb1 102.6(2) . . ?
C2 O3 C19 116.0(6) . . ?
C2 O3 Tb1 118.3(5) . . ?
C19 O3 Tb1 124.3(5) . . ?
C18 O4 C20 116.0(7) . . ?
C18 O4 Tb1 118.4(5) . . ?
C20 O4 Tb1 125.2(5) . . ?
C21 O5 Zn2 108.4(4) . . ?
C21 O5 Tb1 124.6(4) . . ?
Zn2 O5 Tb1 107.4(2) . . ?
C33 O6 Zn2 123.4(5) . . ?
C33 O6 Tb1 130.6(5) . . ?
Zn2 O6 Tb1 106.0(2) . . ?
C22 O7 C39 115.9(6) . . ?
C22 O7 Tb1 116.4(4) . . ?
C39 O7 Tb1 126.4(5) . . ?
C38 O8 C40 116.5(6) . . ?
C38 O8 Tb1 117.3(4) . . ?
C40 O8 Tb1 126.1(5) . . ?
C41 O9 Zn1 121.1(5) . . ?
C41 O10 Tb1 140.8(5) . . ?
H11C O11A H11D 102.7 . . ?
H11E O11B H11F 109.3 . . ?
O2 Tb1 O10 76.24(19) . . ?
O2 Tb1 O6 113.26(19) . . ?
O10 Tb1 O6 143.67(18) . . ?
O2 Tb1 O5 137.38(18) . . ?
O10 Tb1 O5 82.85(17) . . ?
O6 Tb1 O5 66.49(17) . . ?
O2 Tb1 O1 68.22(19) . . ?
O10 Tb1 O1 77.81(18) . . ?
O6 Tb1 O1 138.51(18) . . ?
O5 Tb1 O1 142.06(18) . . ?
O2 Tb1 O7 138.14(19) . . ?
O10 Tb1 O7 71.38(18) . . ?
O6 Tb1 O7 108.55(17) . . ?
O5 Tb1 O7 63.46(17) . . ?
O1 Tb1 O7 79.45(18) . . ?
O2 Tb1 O3 112.30(18) . . ?
O10 Tb1 O3 129.49(18) . . ?
O6 Tb1 O3 81.13(17) . . ?
O5 Tb1 O3 109.70(17) . . ?
O1 Tb1 O3 62.33(17) . . ?
O7 Tb1 O3 71.89(17) . . ?
O2 Tb1 O4 61.85(18) . . ?
O10 Tb1 O4 84.82(19) . . ?
O6 Tb1 O4 71.42(18) . . ?
O5 Tb1 O4 79.79(17) . . ?
O1 Tb1 O4 129.69(17) . . ?
O7 Tb1 O4 137.83(17) . . ?
O3 Tb1 O4 144.52(18) . . ?
O2 Tb1 O8 68.57(18) . . ?
O10 Tb1 O8 144.49(17) . . ?
O6 Tb1 O8 60.57(17) . . ?
O5 Tb1 O8 127.06(17) . . ?
O1 Tb1 O8 84.76(18) . . ?
O7 Tb1 O8 135.40(17) . . ?
O3 Tb1 O8 63.85(17) . . ?
O4 Tb1 O8 82.91(18) . . ?
O2 Tb1 Zn1 35.97(14) . . ?
O10 Tb1 Zn1 62.35(12) . . ?
O6 Tb1 Zn1 144.17(12) . . ?
O5 Tb1 Zn1 145.16(12) . . ?
O1 Tb1 Zn1 35.83(13) . . ?
O7 Tb1 Zn1 103.79(12) . . ?
O3 Tb1 Zn1 94.85(11) . . ?
O4 Tb1 Zn1 94.57(12) . . ?
O8 Tb1 Zn1 85.57(12) . . ?
O2 Tb1 Zn2 139.68(14) . . ?
O10 Tb1 Zn2 115.92(12) . . ?
O6 Tb1 Zn2 34.76(12) . . ?
O5 Tb1 Zn2 33.25(12) . . ?
O1 Tb1 Zn2 149.31(13) . . ?
O7 Tb1 Zn2 79.64(12) . . ?
O3 Tb1 Zn2 89.84(11) . . ?
O4 Tb1 Zn2 80.38(12) . . ?
O8 Tb1 Zn2 94.66(11) . . ?
Zn1 Tb1 Zn2 174.86(3) . . ?
O9 Zn1 O1 102.8(2) . . ?
O9 Zn1 N3 118.3(3) . . ?
O1 Zn1 N3 137.8(3) . . ?
O9 Zn1 O2 96.7(2) . . ?
O1 Zn1 O2 79.6(2) . . ?
N3 Zn1 O2 86.2(3) . . ?
O9 Zn1 N2 106.8(3) . . ?
O1 Zn1 N2 94.7(3) . . ?
N3 Zn1 N2 82.9(3) . . ?
O2 Zn1 N2 156.4(3) . . ?
O9 Zn1 Tb1 88.00(16) . . ?
O1 Zn1 Tb1 42.56(14) . . ?
N3 Zn1 Tb1 125.5(2) . . ?
O2 Zn1 Tb1 41.44(14) . . ?
N2 Zn1 Tb1 137.2(2) . . ?
N5 Zn2 O5 132.7(2) . . ?
N5 Zn2 O6 86.7(2) . . ?
O5 Zn2 O6 76.75(19) . . ?
N5 Zn2 N4 81.9(2) . . ?
O5 Zn2 N4 88.8(2) . . ?
O6 Zn2 N4 147.3(2) . . ?
N5 Zn2 Cl1 119.3(2) . . ?
O5 Zn2 Cl1 107.89(16) . . ?
O6 Zn2 Cl1 108.06(16) . . ?
N4 Zn2 Cl1 104.23(18) . . ?
N5 Zn2 Tb1 120.17(19) . . ?
O5 Zn2 Tb1 39.30(13) . . ?
O6 Zn2 Tb1 39.28(14) . . ?
N4 Zn2 Tb1 126.56(16) . . ?
Cl1 Zn2 Tb1 103.99(6) . . ?
Zn3 Zn3 N1S 167.4(9) 2_655 . ?
Zn3 Zn3 Cl2B 71.47(10) 2_655 . ?
N1S Zn3 Cl2B 113.9(8) . . ?
Zn3 Zn3 Cl2C 76.5(4) 2_655 . ?
N1S Zn3 Cl2C 109.9(8) . . ?
Cl2B Zn3 Cl2C 113.4(3) . . ?
Zn3 Zn3 Cl2C 68.4(4) 2_655 2_655 ?
N1S Zn3 Cl2C 99.0(9) . 2_655 ?
Cl2B Zn3 Cl2C 109.5(3) . 2_655 ?
Cl2C Zn3 Cl2C 110.1(4) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.91 2.61 3.193(10) 122.6 .

_refine_diff_density_max         2.669
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.174

_vrf_PLAT420_complex_2           
;
PROBLEM:  D-H Without Acceptor       O11A     --H11C   
RESPONSE: RESPONSE: the acceptors of O11a-H11c or 
O11a-H11d are the O atoms of the disordered 
water molecules in the crystal 
lattice.We used the program SQUEEZE,a part of 
the PLATON package of crystallographic software, 
to remove their contributions to the overall 
intensity data.                                           
;
_vrf_PLAT910_complex_2           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          16 Note   
RESPONSE: Theta min = 3.1223 deg. The theta value of the missing reflections 
are less than 3.1223 deg. and therefore reflections were excluded.                                           
;


####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1818434'
_audit_update_record             
;
2018-07-01 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H94 Cl2 Dy2 N18 O22 Zn4'
_chemical_formula_weight         2341.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.585(2)
_cell_length_b                   14.9255(19)
_cell_length_c                   22.836(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.876(3)
_cell_angle_gamma                90
_cell_volume                     5198.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4850
_cell_measurement_theta_min      2.2308
_cell_measurement_theta_max      22.8167

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.449
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27463
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9394
_reflns_number_gt                4828
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+113.4660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9394
_refine_ls_number_parameters     600
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.53788(5) 0.21250(5) 0.12543(3) 0.0441(2) Uani 1 1 d . . . . .
Zn1 Zn 0.53348(13) 0.13663(13) 0.26375(7) 0.0532(5) Uani 1 1 d . . . . .
Zn2 Zn 0.57384(12) 0.28310(13) -0.01321(6) 0.0530(5) Uani 1 1 d . . . . .
O1 O 0.4630(6) 0.2214(7) 0.2034(4) 0.051(3) Uani 1 1 d . . . . .
O2 O 0.6231(7) 0.1596(7) 0.2125(4) 0.051(3) Uani 1 1 d . . . . .
O3 O 0.4652(7) 0.3656(7) 0.1395(5) 0.060(3) Uani 1 1 d . . . . .
O4 O 0.6881(6) 0.1339(7) 0.1227(4) 0.054(3) Uani 1 1 d . . . . .
O5 O 0.5199(6) 0.1810(6) 0.0249(3) 0.045(3) Uani 1 1 d . . . . .
O6 O 0.6222(7) 0.3048(7) 0.0772(4) 0.056(3) Uani 1 1 d . . . . .
O7 O 0.3788(6) 0.2095(7) 0.0663(4) 0.048(2) Uani 1 1 d . . . . .
O8 O 0.6444(7) 0.3418(7) 0.1903(4) 0.057(3) Uani 1 1 d . . . . .
O9 O 0.4992(7) 0.0186(7) 0.2266(4) 0.052(3) Uani 1 1 d . . . . .
O10 O 0.4906(6) 0.0671(7) 0.1318(4) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.3208(10) 0.1475(13) 0.2718(7) 0.092(5) Uani 1 1 d . . . . .
H1A H 0.3298 0.1446 0.2346 0.111 Uiso 1 1 d R U . . .
N2 N 0.4592(10) 0.1587(11) 0.3293(6) 0.074(4) Uani 1 1 d . . . . .
N3 N 0.6367(11) 0.1494(9) 0.3359(5) 0.063(4) Uani 1 1 d . . . . .
N4 N 0.5679(8) 0.1958(9) -0.0930(5) 0.056(4) Uani 1 1 d . . . . .
N5 N 0.6942(9) 0.3012(10) -0.0253(5) 0.070(4) Uani 1 1 d . . . . .
N6 N 0.5068(8) 0.0786(8) -0.1528(4) 0.049(3) Uani 1 1 d . . . . .
N7 N 0.4852(9) 0.3754(7) -0.0460(4) 0.038(3) Uani 1 1 d D U . . .
N8 N 0.4183(10) 0.3872(12) -0.0356(8) 0.093(6) Uani 1 1 d D U . . .
N9 N 0.3490(11) 0.4042(17) -0.0263(9) 0.141(8) Uani 1 1 d D U . . .
C1 C 0.4264(10) 0.2955(12) 0.2225(7) 0.058(4) Uani 1 1 d . . . . .
C2 C 0.4304(10) 0.3757(13) 0.1906(7) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.3961(13) 0.4583(13) 0.2089(9) 0.079(6) Uani 1 1 d . . . . .
H3 H 0.3975 0.5110 0.1874 0.095 Uiso 1 1 calc R U . . .
C4 C 0.3622(14) 0.4561(17) 0.2582(10) 0.094(7) Uani 1 1 d . . . . .
H4 H 0.3408 0.5090 0.2713 0.113 Uiso 1 1 calc R U . . .
C5 C 0.3575(14) 0.3782(17) 0.2908(10) 0.096(7) Uani 1 1 d . . . . .
H5 H 0.3336 0.3802 0.3249 0.115 Uiso 1 1 calc R U . . .
C6 C 0.3878(12) 0.2978(14) 0.2730(8) 0.073(5) Uani 1 1 d . . . . .
C7 C 0.3786(12) 0.2126(16) 0.3060(8) 0.077(6) Uani 1 1 d . . . . .
H7 H 0.3534 0.2287 0.3405 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3436(14) 0.0604(15) 0.3046(10) 0.095(7) Uani 1 1 d . U . . .
H8A H 0.3505 0.0135 0.2765 0.115 Uiso 1 1 calc R U . . .
H8B H 0.2970 0.0430 0.3246 0.115 Uiso 1 1 calc R U . . .
C9 C 0.4310(14) 0.0729(16) 0.3515(9) 0.098(7) Uani 1 1 d . . . . .
H9A H 0.4212 0.0780 0.3919 0.117 Uiso 1 1 calc R U . . .
H9B H 0.4725 0.0251 0.3496 0.117 Uiso 1 1 calc R U . . .
C10 C 0.5248(13) 0.2026(14) 0.3798(8) 0.080(6) Uani 1 1 d . . . . .
H10A H 0.5334 0.2644 0.3692 0.096 Uiso 1 1 calc R U . . .
H10B H 0.5008 0.2028 0.4157 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6061(15) 0.1588(14) 0.3918(7) 0.084(6) Uani 1 1 d . . . . .
H11A H 0.6001 0.1002 0.4089 0.101 Uiso 1 1 calc R U . . .
H11B H 0.6480 0.1932 0.4203 0.101 Uiso 1 1 calc R U . . .
C12 C 0.7168(14) 0.1433(11) 0.3358(7) 0.065(5) Uani 1 1 d . . . . .
H12 H 0.7546 0.1445 0.3730 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7065(9) 0.1408(10) 0.2248(6) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.7591(11) 0.1343(10) 0.2826(6) 0.051(4) Uani 1 1 d . . . . .
C15 C 0.8475(11) 0.1146(11) 0.2895(8) 0.063(5) Uani 1 1 d . . . . .
H15 H 0.8819 0.1088 0.3277 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8831(12) 0.1040(12) 0.2426(10) 0.077(6) Uani 1 1 d . . . . .
H16 H 0.9429 0.0926 0.2484 0.092 Uiso 1 1 calc R U . . .
C17 C 0.8352(11) 0.1093(11) 0.1859(8) 0.063(5) Uani 1 1 d . . . . .
H17 H 0.8616 0.1019 0.1532 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7480(11) 0.1257(10) 0.1779(7) 0.053(4) Uani 1 1 d . . . . .
C19 C 0.4791(13) 0.4450(12) 0.1076(8) 0.083(6) Uani 1 1 d . . . . .
H19A H 0.4237 0.4685 0.0872 0.125 Uiso 1 1 calc R U . . .
H19B H 0.5143 0.4308 0.0789 0.125 Uiso 1 1 calc R U . . .
H19C H 0.5089 0.4889 0.1352 0.125 Uiso 1 1 calc R U . . .
C20 C 0.7294(11) 0.1148(13) 0.0701(6) 0.075(6) Uani 1 1 d . . . . .
H20A H 0.7701 0.1617 0.0664 0.112 Uiso 1 1 calc R U . . .
H20B H 0.6847 0.1120 0.0344 0.112 Uiso 1 1 calc R U . . .
H20C H 0.7599 0.0586 0.0761 0.112 Uiso 1 1 calc R U . . .
C21 C 0.4429(10) 0.1595(10) -0.0112(6) 0.046(4) Uani 1 1 d . . . . .
C22 C 0.3659(10) 0.1726(10) 0.0084(6) 0.045(4) Uani 1 1 d . . . . .
C23 C 0.2835(11) 0.1533(11) -0.0260(6) 0.060(5) Uani 1 1 d . . . . .
H23 H 0.2327 0.1615 -0.0112 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2807(12) 0.1210(12) -0.0841(7) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.2267 0.1098 -0.1092 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3565(10) 0.1055(11) -0.1045(6) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.3524 0.0824 -0.1428 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4392(10) 0.1231(10) -0.0696(5) 0.045(4) Uani 1 1 d . . . . .
C27 C 0.5244(10) 0.1084(9) -0.0908(5) 0.047(4) Uani 1 1 d . . . . .
H27 H 0.5626 0.0662 -0.0648 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5019(11) 0.1551(11) -0.1946(6) 0.062(5) Uani 1 1 d . . . . .
H28A H 0.4452 0.1580 -0.2218 0.074 Uiso 1 1 calc R U . . .
H28B H 0.5476 0.1519 -0.2177 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5158(12) 0.2357(10) -0.1511(6) 0.064(5) Uani 1 1 d . . . . .
H29A H 0.5485 0.2830 -0.1657 0.076 Uiso 1 1 calc R U . . .
H29B H 0.4601 0.2595 -0.1455 0.076 Uiso 1 1 calc R U . . .
C30 C 0.6624(11) 0.1852(12) -0.0986(7) 0.069(5) Uani 1 1 d . . . . .
H30A H 0.6910 0.1397 -0.0710 0.082 Uiso 1 1 calc R U . . .
H30B H 0.6652 0.1669 -0.1389 0.082 Uiso 1 1 calc R U . . .
C31 C 0.7078(11) 0.2740(14) -0.0843(6) 0.078(6) Uani 1 1 d . . . . .
H31A H 0.7699 0.2683 -0.0838 0.094 Uiso 1 1 calc R U . . .
H31B H 0.6832 0.3183 -0.1142 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7640(12) 0.3334(13) 0.0106(7) 0.076(6) Uani 1 1 d . . . . .
H32 H 0.8146 0.3415 -0.0044 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6968(11) 0.3411(11) 0.1022(6) 0.058(5) Uani 1 1 d . . . . .
C34 C 0.7662(10) 0.3572(11) 0.0731(6) 0.055(4) Uani 1 1 d . . . . .
C35 C 0.8468(13) 0.3923(12) 0.1038(7) 0.074(6) Uani 1 1 d . . . . .
H35 H 0.8924 0.4002 0.0838 0.089 Uiso 1 1 calc R U . . .
C36 C 0.8585(12) 0.4152(11) 0.1638(7) 0.065(5) Uani 1 1 d . . . . .
H36 H 0.9108 0.4410 0.1835 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7924(11) 0.3994(10) 0.1936(7) 0.057(4) Uani 1 1 d . . . . .
H37 H 0.8010 0.4128 0.2341 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7120(10) 0.3634(10) 0.1643(6) 0.048(4) Uani 1 1 d . . . . .
C39 C 0.3019(11) 0.2373(15) 0.0850(9) 0.097(7) Uani 1 1 d . U . . .
H39A H 0.2709 0.2798 0.0570 0.146 Uiso 1 1 calc R U . . .
H39B H 0.3176 0.2646 0.1238 0.146 Uiso 1 1 calc R U . . .
H39C H 0.2652 0.1862 0.0871 0.146 Uiso 1 1 calc R U . . .
C40 C 0.6540(11) 0.3592(11) 0.2537(5) 0.058(5) Uani 1 1 d . . . . .
H40A H 0.7117 0.3422 0.2742 0.087 Uiso 1 1 calc R U . . .
H40B H 0.6112 0.3252 0.2690 0.087 Uiso 1 1 calc R U . . .
H40C H 0.6453 0.4219 0.2598 0.087 Uiso 1 1 calc R U . . .
C41 C 0.4943(9) 0.0057(11) 0.1698(6) 0.042(4) Uani 1 1 d . . . . .
Cl1A Cl 1.0018(13) 0.1278(14) 0.0202(7) 0.164(9) Uani 0.444(15) 1 d . U P A 1
Cl1B Cl 0.1402(12) 0.2051(13) 0.2484(10) 0.219(10) Uani 0.556(15) 1 d . U P A 2
O11 O 0.5561(10) 0.4522(12) 0.4028(10) 0.170(8) Uani 1 1 d . U . . .
H11C H 0.5455 0.5049 0.4135 0.203 Uiso 1 1 d R U . . .
H11D H 0.5454 0.4161 0.4292 0.203 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.292(9) . ?
Dy1 O5 2.303(8) . ?
Dy1 O10 2.306(10) . ?
Dy1 O6 2.332(10) . ?
Dy1 O1 2.325(9) . ?
Dy1 O7 2.568(9) . ?
Dy1 O3 2.600(11) . ?
Dy1 O4 2.631(10) . ?
Dy1 O8 2.768(10) . ?
Dy1 Zn1 3.3696(18) . ?
Dy1 Zn2 3.4896(17) . ?
Zn1 O9 1.979(10) . ?
Zn1 O1 2.021(10) . ?
Zn1 O2 2.028(10) . ?
Zn1 N3 2.062(13) . ?
Zn1 N2 2.099(14) . ?
Zn2 N5 1.969(14) . ?
Zn2 N7 1.984(12) . ?
Zn2 O5 2.022(9) . ?
Zn2 O6 2.071(8) . ?
Zn2 N4 2.226(12) . ?
O1 C1 1.358(18) . ?
O2 C13 1.303(16) . ?
O3 C2 1.391(18) . ?
O3 C19 1.432(18) . ?
O4 C18 1.411(16) . ?
O4 C20 1.502(16) . ?
O5 C21 1.348(15) . ?
O6 C33 1.303(17) . ?
O7 C22 1.407(15) . ?
O7 C39 1.415(18) . ?
O8 C38 1.350(17) . ?
O8 C40 1.447(15) . ?
O9 C41 1.299(15) . ?
O10 C41 1.254(15) . ?
N1 C7 1.44(2) . ?
N1 C8 1.51(2) . ?
N1 H1A 0.8902 . ?
N2 C7 1.49(2) . ?
N2 C9 1.48(2) . ?
N2 C10 1.52(2) . ?
N3 C12 1.25(2) . ?
N3 C11 1.46(2) . ?
N4 C27 1.476(17) . ?
N4 C30 1.51(2) . ?
N4 C29 1.526(17) . ?
N5 C32 1.312(19) . ?
N5 C31 1.465(17) . ?
N6 C41 1.317(18) 3_655 ?
N6 C27 1.456(15) . ?
N6 C28 1.480(17) . ?
N7 N8 1.130(8) . ?
N8 N9 1.170(8) . ?
C1 C2 1.41(2) . ?
C1 C6 1.41(2) . ?
C2 C3 1.44(2) . ?
C3 C4 1.34(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.50(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.56(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.40(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.50(2) . ?
C12 H12 0.9300 . ?
C13 C18 1.379(19) . ?
C13 C14 1.406(17) . ?
C14 C15 1.39(2) . ?
C15 C16 1.31(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.38(2) . ?
C21 C26 1.429(18) . ?
C22 C23 1.39(2) . ?
C23 C24 1.41(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.52(2) . ?
C27 H27 0.9800 . ?
C28 C29 1.55(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.51(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.47(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.40(2) . ?
C33 C38 1.429(19) . ?
C34 C35 1.41(2) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.37(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.40(2) . ?
C37 H37 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N6 1.317(18) 3_655 ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?

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
O2 Dy1 O5 136.4(3) . . ?
O2 Dy1 O10 75.9(3) . . ?
O5 Dy1 O10 84.0(3) . . ?
O2 Dy1 O6 109.4(3) . . ?
O5 Dy1 O6 67.3(3) . . ?
O10 Dy1 O6 143.6(3) . . ?
O2 Dy1 O1 69.4(3) . . ?
O5 Dy1 O1 142.9(3) . . ?
O10 Dy1 O1 77.8(4) . . ?
O6 Dy1 O1 138.5(4) . . ?
O2 Dy1 O7 140.8(3) . . ?
O5 Dy1 O7 64.3(3) . . ?
O10 Dy1 O7 74.4(3) . . ?
O6 Dy1 O7 109.8(3) . . ?
O1 Dy1 O7 79.7(3) . . ?
O2 Dy1 O3 112.6(3) . . ?
O5 Dy1 O3 109.6(3) . . ?
O10 Dy1 O3 131.8(3) . . ?
O6 Dy1 O3 80.9(4) . . ?
O1 Dy1 O3 63.5(4) . . ?
O7 Dy1 O3 71.5(3) . . ?
O2 Dy1 O4 60.5(3) . . ?
O5 Dy1 O4 79.2(3) . . ?
O10 Dy1 O4 83.1(3) . . ?
O6 Dy1 O4 70.2(4) . . ?
O1 Dy1 O4 129.3(3) . . ?
O7 Dy1 O4 138.4(3) . . ?
O3 Dy1 O4 143.9(3) . . ?
O2 Dy1 O8 66.4(3) . . ?
O5 Dy1 O8 127.8(3) . . ?
O10 Dy1 O8 141.8(3) . . ?
O6 Dy1 O8 60.4(3) . . ?
O1 Dy1 O8 83.7(3) . . ?
O7 Dy1 O8 134.6(3) . . ?
O3 Dy1 O8 63.2(3) . . ?
O4 Dy1 O8 83.4(3) . . ?
O2 Dy1 Zn1 36.0(3) . . ?
O5 Dy1 Zn1 147.6(2) . . ?
O10 Dy1 Zn1 63.6(2) . . ?
O6 Dy1 Zn1 139.8(2) . . ?
O1 Dy1 Zn1 36.0(2) . . ?
O7 Dy1 Zn1 106.5(2) . . ?
O3 Dy1 Zn1 94.9(2) . . ?
O4 Dy1 Zn1 93.5(2) . . ?
O8 Dy1 Zn1 81.8(2) . . ?
O2 Dy1 Zn2 135.9(3) . . ?
O5 Dy1 Zn2 33.6(2) . . ?
O10 Dy1 Zn2 117.0(2) . . ?
O6 Dy1 Zn2 35.0(2) . . ?
O1 Dy1 Zn2 151.3(2) . . ?
O7 Dy1 Zn2 81.1(2) . . ?
O3 Dy1 Zn2 90.1(2) . . ?
O4 Dy1 Zn2 78.7(2) . . ?
O8 Dy1 Zn2 94.8(2) . . ?
Zn1 Dy1 Zn2 171.89(5) . . ?
O9 Zn1 O1 101.8(4) . . ?
O9 Zn1 O2 93.4(4) . . ?
O1 Zn1 O2 81.0(4) . . ?
O9 Zn1 N3 121.5(5) . . ?
O1 Zn1 N3 135.4(5) . . ?
O2 Zn1 N3 85.9(5) . . ?
O9 Zn1 N2 107.8(5) . . ?
O1 Zn1 N2 94.9(5) . . ?
O2 Zn1 N2 158.8(5) . . ?
N3 Zn1 N2 82.5(6) . . ?
O9 Zn1 Dy1 87.3(3) . . ?
O1 Zn1 Dy1 42.5(3) . . ?
O2 Zn1 Dy1 41.6(3) . . ?
N3 Zn1 Dy1 123.7(4) . . ?
N2 Zn1 Dy1 137.4(4) . . ?
N5 Zn2 N7 117.5(6) . . ?
N5 Zn2 O5 131.0(5) . . ?
N7 Zn2 O5 111.5(5) . . ?
N5 Zn2 O6 87.5(4) . . ?
N7 Zn2 O6 110.4(4) . . ?
O5 Zn2 O6 77.7(4) . . ?
N5 Zn2 N4 81.1(5) . . ?
N7 Zn2 N4 100.9(4) . . ?
O5 Zn2 N4 87.8(4) . . ?
O6 Zn2 N4 148.5(5) . . ?
N5 Zn2 Dy1 120.2(4) . . ?
N7 Zn2 Dy1 108.8(3) . . ?
O5 Zn2 Dy1 39.0(2) . . ?
O6 Zn2 Dy1 40.3(3) . . ?
N4 Zn2 Dy1 125.4(3) . . ?
C1 O1 Zn1 119.7(8) . . ?
C1 O1 Dy1 127.1(9) . . ?
Zn1 O1 Dy1 101.4(4) . . ?
C13 O2 Zn1 127.9(8) . . ?
C13 O2 Dy1 129.5(8) . . ?
Zn1 O2 Dy1 102.4(4) . . ?
C2 O3 C19 117.6(14) . . ?
C2 O3 Dy1 117.0(10) . . ?
C19 O3 Dy1 123.3(11) . . ?
C18 O4 C20 112.6(12) . . ?
C18 O4 Dy1 116.5(9) . . ?
C20 O4 Dy1 129.3(9) . . ?
C21 O5 Zn2 108.2(7) . . ?
C21 O5 Dy1 124.7(9) . . ?
Zn2 O5 Dy1 107.4(4) . . ?
C33 O6 Zn2 127.6(9) . . ?
C33 O6 Dy1 125.2(8) . . ?
Zn2 O6 Dy1 104.7(4) . . ?
C22 O7 C39 115.7(12) . . ?
C22 O7 Dy1 115.9(8) . . ?
C39 O7 Dy1 128.4(9) . . ?
C38 O8 C40 117.9(11) . . ?
C38 O8 Dy1 111.6(8) . . ?
C40 O8 Dy1 126.0(9) . . ?
C41 O9 Zn1 121.0(10) . . ?
C41 O10 Dy1 139.6(9) . . ?
C7 N1 C8 104.8(16) . . ?
C7 N1 H1A 110.3 . . ?
C8 N1 H1A 111.3 . . ?
C7 N2 C9 107.5(15) . . ?
C7 N2 C10 115.0(15) . . ?
C9 N2 C10 108.3(15) . . ?
C7 N2 Zn1 112.2(10) . . ?
C9 N2 Zn1 110.8(12) . . ?
C10 N2 Zn1 103.0(11) . . ?
C12 N3 C11 121.1(15) . . ?
C12 N3 Zn1 127.2(12) . . ?
C11 N3 Zn1 111.5(13) . . ?
C27 N4 C30 111.9(13) . . ?
C27 N4 C29 102.0(10) . . ?
C30 N4 C29 108.7(12) . . ?
C27 N4 Zn2 115.5(8) . . ?
C30 N4 Zn2 104.7(8) . . ?
C29 N4 Zn2 114.1(10) . . ?
C32 N5 C31 114.7(14) . . ?
C32 N5 Zn2 130.9(11) . . ?
C31 N5 Zn2 114.4(10) . . ?
C41 N6 C27 124.5(12) 3_655 . ?
C41 N6 C28 123.5(11) 3_655 . ?
C27 N6 C28 111.5(11) . . ?
N8 N7 Zn2 129.1(13) . . ?
N7 N8 N9 176(3) . . ?
O1 C1 C2 117.3(15) . . ?
O1 C1 C6 124.2(16) . . ?
C2 C1 C6 118.4(17) . . ?
C1 C2 O3 114.1(16) . . ?
C1 C2 C3 121.2(17) . . ?
O3 C2 C3 124.7(17) . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 123(2) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119(2) . . ?
C1 C6 C7 119.5(16) . . ?
C5 C6 C7 121.0(18) . . ?
N1 C7 N2 102.5(17) . . ?
N1 C7 C6 114.5(16) . . ?
N2 C7 C6 118.3(15) . . ?
N1 C7 H7 107.0 . . ?
N2 C7 H7 107.0 . . ?
C6 C7 H7 107.0 . . ?
N1 C8 C9 108.7(17) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 98.5(16) . . ?
N2 C9 H9A 112.1 . . ?
C8 C9 H9A 112.1 . . ?
N2 C9 H9B 112.1 . . ?
C8 C9 H9B 112.1 . . ?
H9A C9 H9B 109.7 . . ?
C11 C10 N2 112.7(15) . . ?
C11 C10 H10A 109.0 . . ?
N2 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 N3 108.6(15) . . ?
C10 C11 H11A 110.0 . . ?
N3 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
N3 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C14 127.8(15) . . ?
N3 C12 H12 116.1 . . ?
C14 C12 H12 116.1 . . ?
O2 C13 C18 118.3(12) . . ?
O2 C13 C14 125.5(13) . . ?
C18 C13 C14 116.2(14) . . ?
C13 C14 C15 119.6(15) . . ?
C13 C14 C12 119.0(15) . . ?
C15 C14 C12 121.3(14) . . ?
C16 C15 C14 120.7(16) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 121.9(18) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.6(17) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 122.8(15) . . ?
C17 C18 O4 126.6(15) . . ?
C13 C18 O4 110.5(13) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 119.4(13) . . ?
O5 C21 C26 121.5(14) . . ?
C22 C21 C26 119.1(13) . . ?
C21 C22 O7 113.3(12) . . ?
C21 C22 C23 123.5(13) . . ?
O7 C22 C23 123.2(14) . . ?
C22 C23 C24 116.8(15) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C25 C24 C23 121.0(15) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 122.2(14) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 117.4(14) . . ?
C25 C26 C27 123.8(12) . . ?
C21 C26 C27 118.8(12) . . ?
N6 C27 N4 103.4(10) . . ?
N6 C27 C26 110.6(11) . . ?
N4 C27 C26 108.7(12) . . ?
N6 C27 H27 111.3 . . ?
N4 C27 H27 111.3 . . ?
C26 C27 H27 111.3 . . ?
N6 C28 C29 101.7(10) . . ?
N6 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
N6 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
N4 C29 C28 103.6(12) . . ?
N4 C29 H29A 111.0 . . ?
C28 C29 H29A 111.0 . . ?
N4 C29 H29B 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 N4 108.1(14) . . ?
C31 C30 H30A 110.1 . . ?
N4 C30 H30A 110.1 . . ?
C31 C30 H30B 110.1 . . ?
N4 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N5 C31 C30 107.0(13) . . ?
N5 C31 H31A 110.3 . . ?
C30 C31 H31A 110.3 . . ?
N5 C31 H31B 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
N5 C32 C34 123.2(15) . . ?
N5 C32 H32 118.4 . . ?
C34 C32 H32 118.4 . . ?
O6 C33 C34 124.8(13) . . ?
O6 C33 C38 118.9(14) . . ?
C34 C33 C38 116.3(14) . . ?
C33 C34 C35 121.7(14) . . ?
C33 C34 C32 123.6(14) . . ?
C35 C34 C32 114.5(14) . . ?
C36 C35 C34 120.5(17) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.3(16) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.4(15) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
O8 C38 C37 125.8(13) . . ?
O8 C38 C33 113.3(12) . . ?
C37 C38 C33 120.8(15) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 O9 124.6(14) . . ?
O10 C41 N6 119.9(12) . 3_655 ?
O9 C41 N6 115.5(13) . 3_655 ?
H11C O11 H11D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 138.8(11) . . . . ?
Dy1 O1 C1 C2 2.8(18) . . . . ?
Zn1 O1 C1 C6 -38.8(19) . . . . ?
Dy1 O1 C1 C6 -174.8(12) . . . . ?
O1 C1 C2 O3 5.6(19) . . . . ?
C6 C1 C2 O3 -176.6(13) . . . . ?
O1 C1 C2 C3 -177.8(13) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C19 O3 C2 C1 -174.4(13) . . . . ?
Dy1 O3 C2 C1 -10.3(15) . . . . ?
C19 O3 C2 C3 9(2) . . . . ?
Dy1 O3 C2 C3 173.2(12) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
O3 C2 C3 C4 177.8(16) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
O1 C1 C6 C5 175.9(16) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
O1 C1 C6 C7 -5(3) . . . . ?
C2 C1 C6 C7 176.9(15) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C4 C5 C6 C7 -177(2) . . . . ?
C8 N1 C7 N2 32.9(16) . . . . ?
C8 N1 C7 C6 162.3(15) . . . . ?
C9 N2 C7 N1 -44.7(17) . . . . ?
C10 N2 C7 N1 -165.5(15) . . . . ?
Zn1 N2 C7 N1 77.3(14) . . . . ?
C9 N2 C7 C6 -171.7(16) . . . . ?
C10 N2 C7 C6 68(2) . . . . ?
Zn1 N2 C7 C6 -49.6(19) . . . . ?
C1 C6 C7 N1 -65(2) . . . . ?
C5 C6 C7 N1 114(2) . . . . ?
C1 C6 C7 N2 56(2) . . . . ?
C5 C6 C7 N2 -124.9(19) . . . . ?
C7 N1 C8 C9 -12(2) . . . . ?
C7 N2 C9 C8 34.7(18) . . . . ?
C10 N2 C9 C8 159.6(15) . . . . ?
Zn1 N2 C9 C8 -88.2(15) . . . . ?
N1 C8 C9 N2 -14(2) . . . . ?
C7 N2 C10 C11 -167.8(16) . . . . ?
C9 N2 C10 C11 72(2) . . . . ?
Zn1 N2 C10 C11 -45.5(19) . . . . ?
N2 C10 C11 N3 52(2) . . . . ?
C12 N3 C11 C10 154.0(18) . . . . ?
Zn1 N3 C11 C10 -31.1(19) . . . . ?
C11 N3 C12 C14 -179.3(16) . . . . ?
Zn1 N3 C12 C14 7(3) . . . . ?
Zn1 O2 C13 C18 152.9(10) . . . . ?
Dy1 O2 C13 C18 -20(2) . . . . ?
Zn1 O2 C13 C14 -27(2) . . . . ?
Dy1 O2 C13 C14 160.0(11) . . . . ?
O2 C13 C14 C15 -179.4(14) . . . . ?
C18 C13 C14 C15 1(2) . . . . ?
O2 C13 C14 C12 4(2) . . . . ?
C18 C13 C14 C12 -175.6(14) . . . . ?
N3 C12 C14 C13 6(3) . . . . ?
N3 C12 C14 C15 -170.1(18) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C12 C14 C15 C16 177.8(17) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C13 3(3) . . . . ?
C16 C17 C18 O4 179.7(15) . . . . ?
O2 C13 C18 C17 177.3(15) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
O2 C13 C18 O4 0(2) . . . . ?
C14 C13 C18 O4 179.8(12) . . . . ?
C20 O4 C18 C17 5(2) . . . . ?
Dy1 O4 C18 C17 -162.1(14) . . . . ?
C20 O4 C18 C13 -178.0(13) . . . . ?
Dy1 O4 C18 C13 15.2(15) . . . . ?
Zn2 O5 C21 C22 -114.7(12) . . . . ?
Dy1 O5 C21 C22 12.9(18) . . . . ?
Zn2 O5 C21 C26 65.3(15) . . . . ?
Dy1 O5 C21 C26 -167.0(10) . . . . ?
O5 C21 C22 O7 0.7(19) . . . . ?
C26 C21 C22 O7 -179.4(12) . . . . ?
O5 C21 C22 C23 179.2(14) . . . . ?
C26 C21 C22 C23 -1(2) . . . . ?
C39 O7 C22 C21 170.6(15) . . . . ?
Dy1 O7 C22 C21 -11.5(15) . . . . ?
C39 O7 C22 C23 -8(2) . . . . ?
Dy1 O7 C22 C23 169.9(12) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
O7 C22 C23 C24 176.8(14) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C24 C25 C26 C27 -178.9(15) . . . . ?
O5 C21 C26 C25 -178.1(13) . . . . ?
C22 C21 C26 C25 2(2) . . . . ?
O5 C21 C26 C27 0(2) . . . . ?
C22 C21 C26 C27 -179.7(13) . . . . ?
C41 N6 C27 N4 148.3(14) 3_655 . . . ?
C28 N6 C27 N4 -24.2(16) . . . . ?
C41 N6 C27 C26 -95.5(17) 3_655 . . . ?
C28 N6 C27 C26 92.1(15) . . . . ?
C30 N4 C27 N6 -76.6(13) . . . . ?
C29 N4 C27 N6 39.4(15) . . . . ?
Zn2 N4 C27 N6 163.8(9) . . . . ?
C30 N4 C27 C26 165.8(10) . . . . ?
C29 N4 C27 C26 -78.1(13) . . . . ?
Zn2 N4 C27 C26 46.2(12) . . . . ?
C25 C26 C27 N6 3(2) . . . . ?
C21 C26 C27 N6 -175.0(12) . . . . ?
C25 C26 C27 N4 116.1(15) . . . . ?
C21 C26 C27 N4 -62.1(16) . . . . ?
C41 N6 C28 C29 -174.1(14) 3_655 . . . ?
C27 N6 C28 C29 -1.6(17) . . . . ?
C27 N4 C29 C28 -41.0(15) . . . . ?
C30 N4 C29 C28 77.4(15) . . . . ?
Zn2 N4 C29 C28 -166.2(9) . . . . ?
N6 C28 C29 N4 25.9(16) . . . . ?
C27 N4 C30 C31 -165.3(11) . . . . ?
C29 N4 C30 C31 82.8(14) . . . . ?
Zn2 N4 C30 C31 -39.5(13) . . . . ?
C32 N5 C31 C30 136.3(17) . . . . ?
Zn2 N5 C31 C30 -43.8(18) . . . . ?
N4 C30 C31 N5 54.7(17) . . . . ?
C31 N5 C32 C34 -174.7(17) . . . . ?
Zn2 N5 C32 C34 5(3) . . . . ?
Zn2 O6 C33 C34 -13(2) . . . . ?
Dy1 O6 C33 C34 146.8(13) . . . . ?
Zn2 O6 C33 C38 169.9(11) . . . . ?
Dy1 O6 C33 C38 -31(2) . . . . ?
O6 C33 C34 C35 -176.6(16) . . . . ?
C38 C33 C34 C35 1(3) . . . . ?
O6 C33 C34 C32 -1(3) . . . . ?
C38 C33 C34 C32 176.2(16) . . . . ?
N5 C32 C34 C33 6(3) . . . . ?
N5 C32 C34 C35 -178.8(18) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C32 C34 C35 C36 -178.2(17) . . . . ?
C34 C35 C36 C37 3(3) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C40 O8 C38 C37 2(2) . . . . ?
Dy1 O8 C38 C37 -155.6(13) . . . . ?
C40 O8 C38 C33 178.3(13) . . . . ?
Dy1 O8 C38 C33 20.8(16) . . . . ?
C36 C37 C38 O8 176.9(15) . . . . ?
C36 C37 C38 C33 1(2) . . . . ?
O6 C33 C38 O8 1(2) . . . . ?
C34 C33 C38 O8 -176.6(14) . . . . ?
O6 C33 C38 C37 177.6(14) . . . . ?
C34 C33 C38 C37 0(2) . . . . ?
Dy1 O10 C41 O9 30(2) . . . . ?
Dy1 O10 C41 N6 -150.0(11) . . . 3_655 ?
Zn1 O9 C41 O10 -16.7(19) . . . . ?
Zn1 O9 C41 N6 163.3(10) . . . 3_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11D Cl1A 0.85 2.41 3.20(3) 156.4 4_566
O11 H11C Cl1A 0.85 2.58 3.38(3) 157.3 2_655
N1 H1A O1 0.89 2.60 3.162(19) 122.1 .

_refine_diff_density_max         2.624
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.198

_vrf_PLAT342_complex_1           
;
PROBLEM:  Low Bond Precision on  C-C Bonds    0.02334 Ang.   
RESPONSE: the C atoms on the organic ligands in 1 may disorder. 
However, the reflections of complex 1 is weak,and there are 
no high-angle reflections with 2theta above 45 deg.
Therefore,the disorder was not resolved.                                            
;
_vrf_PLAT973_complex_1           
;
PROBLEM: Check Calcd Positive Resid. Density on Dy1 1.76 eA-3  
RESPONSE: The diffractions were collected at room 
temperature,which may result the presence of some resid. peaks 
around metal atoms.
;


####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1876977'
_audit_update_record             
;
2018-11-03 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H94 Cl5 Gd2 N15 O22 Zn5'
_chemical_formula_weight         2460.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   31.9019(14)
_cell_length_b                   19.2849(9)
_cell_length_c                   20.9039(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.8110(10)
_cell_angle_gamma                90
_cell_volume                     10559.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    8078
_cell_measurement_theta_min      3.1111
_cell_measurement_theta_max      25.3426

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             4920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.549
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29732
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9155
_reflns_number_gt                5401
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0035P)²+231.3283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9155
_refine_ls_number_parameters     623
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5477(3) 0.4023(6) 0.1545(5) 0.031(2) Uani 1 1 d . U . . .
C2 C 0.5468(4) 0.4637(5) 0.1878(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.5044(4) 0.5055(6) 0.1511(6) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.5042 0.5478 0.1743 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4617(4) 0.4846(7) 0.0792(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.4324 0.5137 0.0528 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4610(4) 0.4240(6) 0.0464(6) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.4309 0.4100 -0.0017 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5043(4) 0.3819(6) 0.0828(5) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.5010(4) 0.3097(6) 0.0500(5) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.4675 0.3069 -0.0020 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5132(6) 0.1885(7) 0.0676(9) 0.076(4) Uani 1 1 d . . . . .
H8A H 0.4814 0.1618 0.0331 0.091 Uiso 1 1 calc R U . . .
H8B H 0.5382 0.1585 0.1117 0.091 Uiso 1 1 calc R U . . .
C9 C 0.5352(6) 0.2136(7) 0.0219(7) 0.067(4) Uani 1 1 d . . . . .
H9A H 0.5684 0.1912 0.0414 0.081 Uiso 1 1 calc R U . . .
H9B H 0.5112 0.2043 -0.0346 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5414(5) 0.3328(7) -0.0229(6) 0.059(4) Uani 1 1 d . . . . .
H10A H 0.5410 0.3827 -0.0124 0.071 Uiso 1 1 calc R U . . .
H10B H 0.5104 0.3223 -0.0752 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5889(4) 0.3163(7) -0.0214(6) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.5876 0.2679 -0.0384 0.062 Uiso 1 1 calc R U . . .
H11B H 0.5913 0.3480 -0.0564 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6760(5) 0.3362(6) 0.0738(6) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.6789 0.3375 0.0310 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7222(4) 0.3601(5) 0.2171(6) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.7222(4) 0.3464(5) 0.1504(6) 0.039(3) Uani 1 1 d . . . . .
C15 C 0.7693(5) 0.3452(6) 0.1593(7) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.7702 0.3371 0.1153 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8142(5) 0.3556(6) 0.2314(8) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.8456 0.3534 0.2362 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8149(4) 0.3692(6) 0.2966(7) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.8463 0.3766 0.3458 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7695(4) 0.3717(6) 0.2890(6) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.5946(4) 0.5426(5) 0.2955(6) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.5890 0.5798 0.2596 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6285 0.5477 0.3443 0.064 Uiso 1 1 calc R U . . .
H19C H 0.5685 0.5452 0.3064 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8084(4) 0.4002(7) 0.4236(5) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.8341 0.3645 0.4376 0.072 Uiso 1 1 calc R U . . .
H20B H 0.8001 0.4005 0.4621 0.072 Uiso 1 1 calc R U . . .
H20C H 0.8219 0.4457 0.4230 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6979(3) 0.3451(5) 0.4845(5) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.6465(4) 0.3269(5) 0.4423(5) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.6259(4) 0.2931(5) 0.4758(5) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.5908 0.2806 0.4458 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6578(4) 0.2773(5) 0.5556(6) 0.037(3) Uani 1 1 d . . . . .
H24 H 0.6444 0.2542 0.5803 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7090(4) 0.2956(5) 0.5981(6) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.7303 0.2845 0.6520 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7298(4) 0.3297(5) 0.5637(5) 0.027(2) Uani 1 1 d . . . . .
C27 C 0.7858(4) 0.3529(5) 0.6107(5) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.8039 0.3299 0.5899 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6831(4) 0.0994(5) 0.2619(5) 0.035(2) Uani 1 1 d . . . . .
H28A H 0.6972 0.1080 0.2311 0.042 Uiso 1 1 calc R U . . .
H28B H 0.6473 0.0833 0.2269 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7840(4) 0.4523(5) 0.6714(5) 0.037(3) Uani 1 1 d . . . . .
H29A H 0.7478 0.4497 0.6534 0.044 Uiso 1 1 calc R U . . .
H29B H 0.7964 0.5003 0.6882 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8413(4) 0.4510(6) 0.6274(6) 0.038(3) Uani 1 1 d . . . . .
H30A H 0.8677 0.4421 0.6833 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8496 0.4229 0.5964 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8412(4) 0.5255(6) 0.6103(6) 0.047(3) Uani 1 1 d . . . . .
H31A H 0.8737 0.5380 0.6171 0.056 Uiso 1 1 calc R U . . .
H31B H 0.8376 0.5543 0.6461 0.056 Uiso 1 1 calc R U . . .
C32 C 0.8015(4) 0.5853(5) 0.4891(6) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.8307 0.6143 0.5162 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7258(4) 0.5503(5) 0.3569(6) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.7651(4) 0.5982(6) 0.4069(6) 0.038(3) Uani 1 1 d . . . . .
C35 C 0.7718(5) 0.6585(6) 0.3754(7) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.7978 0.6908 0.4087 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7407(5) 0.6701(6) 0.2964(7) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.7440 0.7118 0.2755 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7037(4) 0.6204(6) 0.2462(6) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.6825 0.6287 0.1916 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6982(4) 0.5607(5) 0.2756(6) 0.036(3) Uani 1 1 d . . . . .
C39 C 0.5650(4) 0.3321(7) 0.3194(6) 0.053(3) Uani 1 1 d . . . . .
H39A H 0.5612 0.2816 0.3189 0.079 Uiso 1 1 calc R U . . .
H39B H 0.5486 0.3488 0.2659 0.079 Uiso 1 1 calc R U . . .
H39C H 0.5488 0.3538 0.3425 0.079 Uiso 1 1 calc R U . . .
C40 C 0.6352(4) 0.5158(7) 0.1492(5) 0.052(3) Uani 1 1 d . . . . .
H40A H 0.6176 0.5606 0.1348 0.078 Uiso 1 1 calc R U . . .
H40B H 0.6100 0.4783 0.1253 0.078 Uiso 1 1 calc R U . . .
H40C H 0.6574 0.5137 0.1307 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6647(4) 0.2213(6) 0.2720(6) 0.036(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67433(10) 0.51920(15) 0.50355(15) 0.0442(7) Uani 1 1 d . . . . .
Cl2B Cl 0.5000 0.6787(3) 0.2500 0.1002(19) Uani 1 2 d S T P . .
Cl2C Cl 0.5559(5) 0.8487(6) 0.3554(9) 0.341(7) Uani 1 1 d . . . . .
Gd1 Gd 0.66897(2) 0.39387(3) 0.31110(3) 0.02827(14) Uani 1 1 d . . . . .
N1 N 0.5028(4) 0.2519(6) 0.0968(6) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.5316 0.2595 0.1443 0.073 Uiso 1 1 d R U . . .
N2 N 0.5414(4) 0.2898(5) 0.0384(5) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.6321(4) 0.3257(5) 0.0585(5) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.7900(3) 0.4297(4) 0.6082(4) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.7976(3) 0.5375(4) 0.5286(4) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.6870(3) 0.1609(4) 0.3060(4) 0.035(2) Uani 1 1 d . . . . .
N1S N 0.5592(11) 0.7996(15) 0.1952(19) 0.125(11) Uani 0.5 1 d D U P . .
N2S N 0.5746(10) 0.7512(13) 0.1808(16) 0.089(8) Uani 0.5 1 d D U P . .
N3S N 0.5908(9) 0.7042(14) 0.1672(14) 0.090(8) Uani 0.5 1 d D U P . .
O1 O 0.5901(2) 0.3641(4) 0.1932(3) 0.0330(17) Uani 1 1 d . . . . .
O2 O 0.6798(3) 0.3655(4) 0.2130(4) 0.0382(18) Uani 1 1 d . . . . .
O3 O 0.5912(2) 0.4762(3) 0.2606(3) 0.0318(16) Uani 1 1 d . . . . .
O4 O 0.7630(2) 0.3856(4) 0.3476(4) 0.0395(17) Uani 1 1 d . . . . .
O5 O 0.7150(2) 0.3813(3) 0.4480(3) 0.0280(15) Uani 1 1 d . . . . .
O6 O 0.7144(2) 0.4946(3) 0.3805(3) 0.0288(15) Uani 1 1 d . . . . .
O7 O 0.6181(2) 0.3495(4) 0.3644(3) 0.0341(17) Uani 1 1 d . . . . .
O8 O 0.6659(3) 0.5083(4) 0.2330(4) 0.0365(17) Uani 1 1 d . . . . .
O9 O 0.6384(3) 0.2218(4) 0.1973(4) 0.0400(18) Uani 1 1 d . . . . .
O10 O 0.6720(2) 0.2735(3) 0.3145(4) 0.0317(15) Uani 1 1 d . . . . .
O11A O 0.6632(8) 0.7080(13) 0.3830(12) 0.079(9) Uani 0.44(2) 1 d . U P A 1
H11C H 0.6677 0.6774 0.3582 0.119 Uiso 0.44(2) 1 d R U P A 1
H11D H 0.6852 0.7400 0.3977 0.119 Uiso 0.44(2) 1 d R U P A 1
O11B O 0.6659(8) 0.7670(12) 0.4206(11) 0.106(9) Uani 0.56(2) 1 d . U P A 2
H11F H 0.6383 0.7880 0.4054 0.127 Uiso 0.56(2) 1 d R U P A 2
H11E H 0.6611 0.7235 0.4188 0.159 Uiso 0.56(2) 1 d R U P A 2
Zn1 Zn 0.61532(5) 0.30830(6) 0.13830(6) 0.0358(3) Uani 1 1 d . . . . .
Zn2 Zn 0.73611(4) 0.47780(6) 0.49490(6) 0.0293(3) Uani 1 1 d . . . . .
Zn3 Zn 0.5201(2) 0.7883(3) 0.2426(4) 0.141(2) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.332(10) . ?
C1 C2 1.381(14) . ?
C1 C6 1.396(13) . ?
C2 C3 1.372(13) . ?
C2 O3 1.386(11) . ?
C3 C4 1.393(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.528(15) . ?
C7 N1 1.463(13) . ?
C7 N2 1.492(14) . ?
C7 H7 1.0000 . ?
C8 N1 1.486(16) . ?
C8 C9 1.550(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.497(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.527(14) . ?
C10 C11 1.529(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.447(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.262(13) . ?
C12 C14 1.442(15) . ?
C12 H12 0.9500 . ?
C13 O2 1.309(11) . ?
C13 C18 1.411(13) . ?
C13 C14 1.420(14) . ?
C14 C15 1.405(14) . ?
C15 C16 1.378(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(14) . ?
C17 H17 0.9500 . ?
C18 O4 1.381(11) . ?
C19 O3 1.446(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.441(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O5 1.358(11) . ?
C21 C22 1.390(13) . ?
C21 C26 1.393(12) . ?
C22 C23 1.370(13) . ?
C22 O7 1.407(11) . ?
C23 C24 1.404(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.534(13) . ?
C27 N6 1.460(11) 7_656 ?
C27 N4 1.491(11) . ?
C27 H27 1.0000 . ?
C28 N6 1.463(12) . ?
C28 C29 1.539(13) 7_656 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.503(12) . ?
C29 C28 1.539(13) 7_656 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.481(15) . ?
C30 N4 1.501(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N5 1.481(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N5 1.290(12) . ?
C32 C34 1.443(14) . ?
C32 H32 0.9500 . ?
C33 O6 1.317(10) . ?
C33 C38 1.412(13) . ?
C33 C34 1.422(14) . ?
C34 C35 1.412(14) . ?
C35 C36 1.375(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.414(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(14) . ?
C37 H37 0.9500 . ?
C38 O8 1.353(12) . ?
C39 O7 1.431(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.447(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O10 1.273(12) . ?
C41 O9 1.282(11) . ?
C41 N6 1.340(13) . ?
Cl1 Zn2 2.227(3) . ?
Cl2B Zn3 2.240(9) 2_655 ?
Cl2B Zn3 2.240(9) . ?
Cl2C Zn3 2.269(15) . ?
Cl2C Zn3 2.401(14) 2_655 ?
Gd1 O10 2.323(6) . ?
Gd1 O2 2.332(6) . ?
Gd1 O6 2.362(6) . ?
Gd1 O5 2.369(6) . ?
Gd1 O1 2.378(6) . ?
Gd1 O7 2.583(6) . ?
Gd1 O3 2.609(6) . ?
Gd1 O4 2.644(7) . ?
Gd1 O8 2.712(6) . ?
Gd1 Zn1 3.4121(13) . ?
Gd1 Zn2 3.5459(12) . ?
N1 H1A 0.9001 . ?
N2 Zn1 2.103(9) . ?
N3 Zn1 2.050(8) . ?
N4 Zn2 2.185(8) . ?
N5 Zn2 2.024(9) . ?
N6 C27 1.460(11) 7_656 ?
N1S N2S 1.171(8) . ?
N1S Zn3 2.00(3) . ?
N2S N3S 1.158(8) . ?
O1 Zn1 2.045(6) . ?
O2 Zn1 2.055(7) . ?
O5 Zn2 2.031(6) . ?
O6 Zn2 2.101(6) . ?
O9 Zn1 1.952(7) . ?
O11A H11C 0.8501 . ?
O11A H11D 0.8500 . ?
O11B H11F 0.8502 . ?
O11B H11E 0.8501 . ?
Zn3 Zn3 1.483(10) 2_655 ?
Zn3 Cl2C 2.401(14) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.2(8) . . ?
O1 C1 C6 122.5(10) . . ?
C2 C1 C6 119.3(9) . . ?
C3 C2 C1 121.3(10) . . ?
C3 C2 O3 125.0(9) . . ?
C1 C2 O3 113.7(8) . . ?
C2 C3 C4 118.6(11) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 121.4(10) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.2(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.2(11) . . ?
C5 C6 C7 119.5(9) . . ?
C1 C6 C7 120.7(9) . . ?
N1 C7 N2 101.8(9) . . ?
N1 C7 C6 115.4(8) . . ?
N2 C7 C6 117.5(9) . . ?
N1 C7 H7 107.2 . . ?
N2 C7 H7 107.2 . . ?
C6 C7 H7 107.2 . . ?
N1 C8 C9 106.4(11) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 102.2(11) . . ?
N2 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
N2 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
N2 C10 C11 110.2(10) . . ?
N2 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C10 106.2(9) . . ?
N3 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
N3 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N3 C12 C14 125.9(10) . . ?
N3 C12 H12 117.1 . . ?
C14 C12 H12 117.1 . . ?
O2 C13 C18 119.5(9) . . ?
O2 C13 C14 121.9(9) . . ?
C18 C13 C14 118.5(9) . . ?
C15 C14 C13 118.2(10) . . ?
C15 C14 C12 118.9(10) . . ?
C13 C14 C12 122.9(10) . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 122.0(11) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C16 118.3(11) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 O4 126.1(10) . . ?
C17 C18 C13 122.4(10) . . ?
O4 C18 C13 111.4(8) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 118.7(8) . . ?
O5 C21 C26 121.3(8) . . ?
C22 C21 C26 119.9(9) . . ?
C23 C22 C21 122.1(9) . . ?
C23 C22 O7 124.0(9) . . ?
C21 C22 O7 113.8(8) . . ?
C22 C23 C24 118.3(10) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.9(9) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.6(9) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 118.2(9) . . ?
C25 C26 C27 122.2(8) . . ?
C21 C26 C27 119.6(8) . . ?
N6 C27 N4 102.6(7) 7_656 . ?
N6 C27 C26 113.0(8) 7_656 . ?
N4 C27 C26 111.2(8) . . ?
N6 C27 H27 109.9 7_656 . ?
N4 C27 H27 109.9 . . ?
C26 C27 H27 109.9 . . ?
N6 C28 C29 100.6(7) . 7_656 ?
N6 C28 H28A 111.6 . . ?
C29 C28 H28A 111.6 7_656 . ?
N6 C28 H28B 111.6 . . ?
C29 C28 H28B 111.6 7_656 . ?
H28A C28 H28B 109.4 . . ?
N4 C29 C28 104.3(8) . 7_656 ?
N4 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 7_656 . ?
N4 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 7_656 . ?
H29A C29 H29B 108.9 . . ?
C31 C30 N4 110.5(9) . . ?
C31 C30 H30A 109.6 . . ?
N4 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N4 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 N5 107.5(9) . . ?
C30 C31 H31A 110.2 . . ?
N5 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
N5 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
N5 C32 C34 125.4(10) . . ?
N5 C32 H32 117.3 . . ?
C34 C32 H32 117.3 . . ?
O6 C33 C38 116.8(9) . . ?
O6 C33 C34 124.7(9) . . ?
C38 C33 C34 118.3(9) . . ?
C35 C34 C33 119.8(9) . . ?
C35 C34 C32 117.6(10) . . ?
C33 C34 C32 122.4(9) . . ?
C36 C35 C34 119.7(11) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.4(11) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.3(10) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O8 C38 C37 125.5(10) . . ?
O8 C38 C33 113.8(8) . . ?
C37 C38 C33 120.7(10) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 O9 125.2(10) . . ?
O10 C41 N6 119.1(9) . . ?
O9 C41 N6 115.7(10) . . ?
Zn3 Cl2B Zn3 38.7(3) 2_655 . ?
Zn3 Cl2C Zn3 36.9(3) . 2_655 ?
O10 Gd1 O2 76.6(2) . . ?
O10 Gd1 O6 143.4(2) . . ?
O2 Gd1 O6 112.7(2) . . ?
O10 Gd1 O5 82.8(2) . . ?
O2 Gd1 O5 137.6(2) . . ?
O6 Gd1 O5 66.6(2) . . ?
O10 Gd1 O1 78.0(2) . . ?
O2 Gd1 O1 68.5(2) . . ?
O6 Gd1 O1 138.6(2) . . ?
O5 Gd1 O1 141.9(2) . . ?
O10 Gd1 O7 71.4(2) . . ?
O2 Gd1 O7 138.3(2) . . ?
O6 Gd1 O7 108.9(2) . . ?
O5 Gd1 O7 63.5(2) . . ?
O1 Gd1 O7 79.2(2) . . ?
O10 Gd1 O3 129.4(2) . . ?
O2 Gd1 O3 111.8(2) . . ?
O6 Gd1 O3 81.7(2) . . ?
O5 Gd1 O3 110.0(2) . . ?
O1 Gd1 O3 61.8(2) . . ?
O7 Gd1 O3 71.9(2) . . ?
O10 Gd1 O4 84.8(2) . . ?
O2 Gd1 O4 61.7(2) . . ?
O6 Gd1 O4 71.0(2) . . ?
O5 Gd1 O4 80.0(2) . . ?
O1 Gd1 O4 129.8(2) . . ?
O7 Gd1 O4 138.1(2) . . ?
O3 Gd1 O4 144.5(2) . . ?
O10 Gd1 O8 144.9(2) . . ?
O2 Gd1 O8 68.5(2) . . ?
O6 Gd1 O8 60.0(2) . . ?
O5 Gd1 O8 126.5(2) . . ?
O1 Gd1 O8 85.4(2) . . ?
O7 Gd1 O8 135.5(2) . . ?
O3 Gd1 O8 64.0(2) . . ?
O4 Gd1 O8 82.5(2) . . ?
O10 Gd1 Zn1 62.35(15) . . ?
O2 Gd1 Zn1 36.10(17) . . ?
O6 Gd1 Zn1 144.01(14) . . ?
O5 Gd1 Zn1 145.09(15) . . ?
O1 Gd1 Zn1 36.09(15) . . ?
O7 Gd1 Zn1 103.74(14) . . ?
O3 Gd1 Zn1 94.58(13) . . ?
O4 Gd1 Zn1 94.42(14) . . ?
O8 Gd1 Zn1 86.14(14) . . ?
O10 Gd1 Zn2 115.74(15) . . ?
O2 Gd1 Zn2 139.37(17) . . ?
O6 Gd1 Zn2 34.89(14) . . ?
O5 Gd1 Zn2 33.18(15) . . ?
O1 Gd1 Zn2 149.33(15) . . ?
O7 Gd1 Zn2 79.83(14) . . ?
O3 Gd1 Zn2 90.40(14) . . ?
O4 Gd1 Zn2 80.27(14) . . ?
O8 Gd1 Zn2 94.16(14) . . ?
Zn1 Gd1 Zn2 174.58(3) . . ?
C7 N1 C8 106.6(10) . . ?
C7 N1 H1A 103.9 . . ?
C8 N1 H1A 105.0 . . ?
C7 N2 C9 106.1(10) . . ?
C7 N2 C10 114.3(9) . . ?
C9 N2 C10 113.7(9) . . ?
C7 N2 Zn1 112.2(6) . . ?
C9 N2 Zn1 108.8(7) . . ?
C10 N2 Zn1 101.7(7) . . ?
C12 N3 C11 120.1(9) . . ?
C12 N3 Zn1 126.0(8) . . ?
C11 N3 Zn1 113.5(7) . . ?
C27 N4 C30 111.5(8) . . ?
C27 N4 C29 101.4(7) . . ?
C30 N4 C29 110.5(8) . . ?
C27 N4 Zn2 115.4(6) . . ?
C30 N4 Zn2 103.7(6) . . ?
C29 N4 Zn2 114.5(6) . . ?
C32 N5 C31 118.7(9) . . ?
C32 N5 Zn2 127.7(7) . . ?
C31 N5 Zn2 113.5(6) . . ?
C41 N6 C27 124.5(8) . 7_656 ?
C41 N6 C28 122.8(8) . . ?
C27 N6 C28 112.6(7) 7_656 . ?
N2S N1S Zn3 121(3) . . ?
N3S N2S N1S 179(4) . . ?
C1 O1 Zn1 122.6(5) . . ?
C1 O1 Gd1 127.1(6) . . ?
Zn1 O1 Gd1 100.7(3) . . ?
C13 O2 Zn1 123.8(6) . . ?
C13 O2 Gd1 128.8(6) . . ?
Zn1 O2 Gd1 101.9(3) . . ?
C2 O3 C19 116.4(7) . . ?
C2 O3 Gd1 118.5(5) . . ?
C19 O3 Gd1 123.7(5) . . ?
C18 O4 C20 116.9(8) . . ?
C18 O4 Gd1 118.4(6) . . ?
C20 O4 Gd1 124.5(6) . . ?
C21 O5 Zn2 109.2(5) . . ?
C21 O5 Gd1 124.1(5) . . ?
Zn2 O5 Gd1 107.2(3) . . ?
C33 O6 Zn2 124.8(6) . . ?
C33 O6 Gd1 130.1(6) . . ?
Zn2 O6 Gd1 105.1(3) . . ?
C22 O7 C39 115.3(7) . . ?
C22 O7 Gd1 117.0(5) . . ?
C39 O7 Gd1 126.4(5) . . ?
C38 O8 C40 117.1(8) . . ?
C38 O8 Gd1 117.4(6) . . ?
C40 O8 Gd1 125.3(6) . . ?
C41 O9 Zn1 121.6(7) . . ?
C41 O10 Gd1 141.3(6) . . ?
H11C O11A H11D 109.4 . . ?
H11F O11B H11E 109.4 . . ?
O9 Zn1 O1 102.9(3) . . ?
O9 Zn1 N3 118.3(3) . . ?
O1 Zn1 N3 137.8(3) . . ?
O9 Zn1 O2 97.3(3) . . ?
O1 Zn1 O2 80.5(3) . . ?
N3 Zn1 O2 85.2(3) . . ?
O9 Zn1 N2 106.7(3) . . ?
O1 Zn1 N2 93.9(3) . . ?
N3 Zn1 N2 83.5(4) . . ?
O2 Zn1 N2 156.1(3) . . ?
O9 Zn1 Gd1 87.94(19) . . ?
O1 Zn1 Gd1 43.23(17) . . ?
N3 Zn1 Gd1 125.2(3) . . ?
O2 Zn1 Gd1 41.96(18) . . ?
N2 Zn1 Gd1 137.2(3) . . ?
N5 Zn2 O5 132.7(3) . . ?
N5 Zn2 O6 86.1(3) . . ?
O5 Zn2 O6 77.8(2) . . ?
N5 Zn2 N4 81.8(3) . . ?
O5 Zn2 N4 88.4(3) . . ?
O6 Zn2 N4 147.5(3) . . ?
N5 Zn2 Cl1 119.7(3) . . ?
O5 Zn2 Cl1 107.64(19) . . ?
O6 Zn2 Cl1 107.78(19) . . ?
N4 Zn2 Cl1 104.4(2) . . ?
N5 Zn2 Gd1 120.2(2) . . ?
O5 Zn2 Gd1 39.66(16) . . ?
O6 Zn2 Gd1 40.02(17) . . ?
N4 Zn2 Gd1 126.6(2) . . ?
Cl1 Zn2 Gd1 103.68(8) . . ?
Zn3 Zn3 N1S 164.3(11) 2_655 . ?
Zn3 Zn3 Cl2B 70.67(14) 2_655 . ?
N1S Zn3 Cl2B 114.9(9) . . ?
Zn3 Zn3 Cl2C 76.4(5) 2_655 . ?
N1S Zn3 Cl2C 112.0(9) . . ?
Cl2B Zn3 Cl2C 114.0(4) . . ?
Zn3 Zn3 Cl2C 66.7(5) 2_655 2_655 ?
N1S Zn3 Cl2C 97.8(10) . 2_655 ?
Cl2B Zn3 Cl2C 109.1(4) . 2_655 ?
Cl2C Zn3 Cl2C 107.5(7) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11B H11F Cl2C 0.85 2.50 3.35(3) 177.8 .
N1 H1A O1 0.90 2.53 3.177(12) 128.8 .

_refine_diff_density_max         1.949
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.180

_vrf_PLAT420_complex_3           
;
PROBLEM:  D-H Without Acceptor       O11b     --H11e   
RESPONSE: RESPONSE: the acceptors of O11B-H11E 
are the O atoms of the disordered 
water molecules in the crystal 
lattice.We used the program SQUEEZE,a part of 
the PLATON package of crystallographic software, 
to remove their contributions to the overall 
intensity data.                                           
;
_vrf_PLAT910_complex_3           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          16 Note   
RESPONSE: Theta min = 3.1111 deg. The theta value of the missing reflections 
are less than 3.1111 deg. and therefore reflections were excluded.                                           
;
# end Validation Reply Form

#===END


