# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_20180528lzw189_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1875819'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 N4 O13 Zn3, C H2 Cl2'
_chemical_formula_sum            'C39 H36 Cl2 N4 O13 Zn3'
_chemical_formula_weight         1035.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7572(9)
_cell_length_b                   16.4079(9)
_cell_length_c                   16.4852(9)
_cell_angle_alpha                90.038(2)
_cell_angle_beta                 104.887(2)
_cell_angle_gamma                97.172(2)
_cell_volume                     4084.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30142
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11066
_reflns_number_total             14368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         14368
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+8.6593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C61'
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C60, O26, C61', C61, O25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H60A(0.5) H60B(0.5) H60C(0.5) H60D(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) C61'(0.5) H61C(0.5) H61D(0.5)
5.a Riding coordinates:
 O13(H13C,H13D), O23(H23A,H23B)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C23(H23C,H23D), C50(H50A,
 H50B), C51(H51A,H51B), C60(H60A,H60B), C60(H60C,H60D), C61(H61A,H61B),
 C61'(H61C,H61D), C77(H77A,H77B), C78(H78A,H78B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C16(H16),
 C17(H17), C21(H21), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
 C49(H49), C52(H52), C54(H54), C55(H55), C59(H59), C62(H62), C65(H65), C66(H66),
  C67(H67), C68(H68), C70(H70), C71(H71)
5.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C74(H74A,H74B,H74C), C76(H76A,H76B,
 H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7138(3) 0.4992(3) 0.8784(3) 0.0300(11) Uani 1 1 d . . . . .
C2 C 0.6470(3) 0.4499(3) 0.9063(3) 0.0344(11) Uani 1 1 d . . . . .
H2 H 0.588915 0.465018 0.892540 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6626(4) 0.3820(3) 0.9518(3) 0.0399(13) Uani 1 1 d . . . . .
H3 H 0.615238 0.350058 0.967691 0.048 Uiso 1 1 calc R . . . .
C4 C 0.7479(4) 0.3584(3) 0.9757(3) 0.0390(13) Uani 1 1 d . . . . .
C5 C 0.7656(5) 0.2893(4) 1.0251(4) 0.0528(16) Uani 1 1 d . . . . .
H5 H 0.718535 0.257447 1.041461 0.063 Uiso 1 1 calc R . . . .
C6 C 0.8480(5) 0.2674(4) 1.0497(4) 0.0607(18) Uani 1 1 d . . . . .
H6 H 0.858209 0.220008 1.082150 0.073 Uiso 1 1 calc R . . . .
C7 C 0.9173(5) 0.3141(4) 1.0276(4) 0.0574(17) Uani 1 1 d . . . . .
H7 H 0.975279 0.298834 1.044969 0.069 Uiso 1 1 calc R . . . .
C8 C 0.9028(4) 0.3821(4) 0.9808(3) 0.0452(14) Uani 1 1 d . . . . .
H8 H 0.951587 0.414360 0.967685 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8176(4) 0.4058(3) 0.9514(3) 0.0353(12) Uani 1 1 d . . . . .
C10 C 0.7995(3) 0.4772(3) 0.8997(3) 0.0317(11) Uani 1 1 d . . . . .
C11 C 0.8706(3) 0.5207(3) 0.8697(3) 0.0372(12) Uani 1 1 d . . . . .
H11 H 0.925475 0.498990 0.883757 0.045 Uiso 1 1 calc R . . . .
C12 C 0.9497(4) 0.6836(3) 0.7645(4) 0.0490(15) Uani 1 1 d . . . . .
H12A H 1.009919 0.714542 0.780888 0.059 Uiso 1 1 calc R . . . .
H12B H 0.909020 0.717209 0.781894 0.059 Uiso 1 1 calc R . . . .
C13 C 0.9219(4) 0.6706(4) 0.6721(4) 0.0493(15) Uani 1 1 d . . . . .
H13A H 0.910661 0.723923 0.646218 0.059 Uiso 1 1 calc R . . . .
H13B H 0.971463 0.651924 0.653429 0.059 Uiso 1 1 calc R . . . .
C14 C 0.7025(4) 0.6230(3) 0.5958(3) 0.0361(12) Uani 1 1 d . . . . .
H14 H 0.714012 0.602295 0.546324 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6114(3) 0.6338(3) 0.5916(3) 0.0304(11) Uani 1 1 d . . . . .
C16 C 0.5472(4) 0.6061(3) 0.5170(3) 0.0423(13) Uani 1 1 d . . . . .
H16 H 0.564954 0.581705 0.472821 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4605(4) 0.6137(3) 0.5073(3) 0.0410(13) Uani 1 1 d . . . . .
H17 H 0.417969 0.594748 0.456688 0.049 Uiso 1 1 calc R . . . .
C18 C 0.4335(3) 0.6499(3) 0.5731(3) 0.0318(11) Uani 1 1 d . . . . .
C19 C 0.4946(3) 0.6777(3) 0.6469(3) 0.0264(10) Uani 1 1 d . . . . .
C20 C 0.5863(3) 0.6697(3) 0.6579(3) 0.0247(10) Uani 1 1 d . . . . .
C21 C 0.3390(3) 0.6523(3) 0.5587(3) 0.0381(12) Uani 1 1 d . . . . .
H21 H 0.302100 0.632721 0.505495 0.046 Uiso 1 1 calc R . . . .
C22 C 0.1640(4) 0.7311(4) 0.5832(4) 0.0594(19) Uani 1 1 d . . . . .
H22A H 0.099547 0.715186 0.559921 0.071 Uiso 1 1 calc R . . . .
H22B H 0.183832 0.772895 0.546400 0.071 Uiso 1 1 calc R . . . .
C23 C 0.1791(4) 0.7697(4) 0.6688(5) 0.0581(19) Uani 1 1 d . . . . .
H23C H 0.242193 0.792989 0.689409 0.070 Uiso 1 1 calc R . . . .
H23D H 0.143019 0.815499 0.665103 0.070 Uiso 1 1 calc R . . . .
C24 C 0.2005(3) 0.6026(3) 0.7961(3) 0.0318(11) Uani 1 1 d . . . . .
H24 H 0.140238 0.596590 0.797954 0.038 Uiso 1 1 calc R . . . .
C25 C 0.2535(3) 0.5416(3) 0.8377(3) 0.0266(10) Uani 1 1 d . . . . .
C26 C 0.2088(3) 0.4714(3) 0.8705(3) 0.0282(10) Uani 1 1 d . . . . .
C27 C 0.1154(3) 0.4553(3) 0.8544(3) 0.0350(12) Uani 1 1 d . . . . .
H27 H 0.079149 0.492020 0.822173 0.042 Uiso 1 1 calc R . . . .
C28 C 0.0773(4) 0.3864(3) 0.8856(3) 0.0387(12) Uani 1 1 d . . . . .
H28 H 0.014550 0.375329 0.872620 0.046 Uiso 1 1 calc R . . . .
C29 C 0.1272(4) 0.3329(3) 0.9351(3) 0.0409(13) Uani 1 1 d . . . . .
H29 H 0.099043 0.286908 0.957441 0.049 Uiso 1 1 calc R . . . .
C30 C 0.2170(4) 0.3465(3) 0.9518(3) 0.0389(13) Uani 1 1 d . . . . .
H30 H 0.251381 0.309818 0.986250 0.047 Uiso 1 1 calc R . . . .
C31 C 0.2601(3) 0.4144(3) 0.9187(3) 0.0293(11) Uani 1 1 d . . . . .
C32 C 0.3525(3) 0.4264(3) 0.9323(3) 0.0320(11) Uani 1 1 d . . . . .
H32 H 0.386956 0.388685 0.965037 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3935(3) 0.4911(3) 0.8995(3) 0.0293(11) Uani 1 1 d . . . . .
H33 H 0.456154 0.497721 0.910171 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3455(3) 0.5491(3) 0.8497(3) 0.0274(10) Uani 1 1 d . . . . .
C35 C 0.8406(4) 0.8668(4) 0.9453(4) 0.0518(15) Uani 1 1 d . . . . .
H35A H 0.816747 0.919371 0.936378 0.078 Uiso 1 1 calc GR . . . .
H35B H 0.898436 0.871837 0.932583 0.078 Uiso 1 1 calc GR . . . .
H35C H 0.847376 0.851843 1.003971 0.078 Uiso 1 1 calc GR . . . .
C36 C 0.7792(3) 0.8024(3) 0.8895(3) 0.0325(11) Uani 1 1 d . . . . .
C37 C 0.4348(5) 0.9267(4) 0.8835(6) 0.081(2) Uani 1 1 d . . . . .
H37A H 0.492534 0.953165 0.916659 0.122 Uiso 1 1 calc GR . . . .
H37B H 0.395424 0.914002 0.920393 0.122 Uiso 1 1 calc GR . . . .
H37C H 0.408831 0.963917 0.840282 0.122 Uiso 1 1 calc GR . . . .
C38 C 0.4465(4) 0.8487(3) 0.8423(4) 0.0431(13) Uani 1 1 d . . . . .
C39 C 0.2102(3) 0.1852(3) 0.5193(3) 0.0341(11) Uani 1 1 d . . . . .
C40 C 0.1397(4) 0.1433(3) 0.4556(3) 0.0426(13) Uani 1 1 d . . . . .
H40 H 0.080939 0.139962 0.461494 0.051 Uiso 1 1 calc R . . . .
C41 C 0.1537(4) 0.1079(3) 0.3865(3) 0.0499(15) Uani 1 1 d . . . . .
H41 H 0.104548 0.080832 0.345310 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2386(4) 0.1103(3) 0.3745(3) 0.0442(14) Uani 1 1 d . . . . .
C43 C 0.2519(6) 0.0720(4) 0.3021(4) 0.064(2) Uani 1 1 d . . . . .
H43 H 0.202711 0.044344 0.261395 0.077 Uiso 1 1 calc R . . . .
C44 C 0.3356(6) 0.0749(4) 0.2908(4) 0.065(2) Uani 1 1 d . . . . .
H44 H 0.344117 0.049912 0.242011 0.078 Uiso 1 1 calc R . . . .
C45 C 0.4076(5) 0.1142(4) 0.3508(4) 0.0538(17) Uani 1 1 d . . . . .
H45 H 0.465461 0.115698 0.343040 0.065 Uiso 1 1 calc R . . . .
C46 C 0.3961(4) 0.1510(3) 0.4209(3) 0.0423(14) Uani 1 1 d . . . . .
H46 H 0.446389 0.177377 0.461338 0.051 Uiso 1 1 calc R . . . .
C47 C 0.3117(4) 0.1506(3) 0.4348(3) 0.0365(12) Uani 1 1 d . . . . .
C48 C 0.2965(3) 0.1901(3) 0.5092(3) 0.0309(11) Uani 1 1 d . . . . .
C49 C 0.3719(3) 0.2322(3) 0.5691(3) 0.0316(11) Uani 1 1 d . . . . .
H49 H 0.428206 0.229324 0.559111 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4554(3) 0.3692(3) 0.7381(3) 0.0390(12) Uani 1 1 d . . . . .
H50A H 0.513124 0.377280 0.780749 0.047 Uiso 1 1 calc R . . . .
H50B H 0.409222 0.350580 0.767251 0.047 Uiso 1 1 calc R . . . .
C51 C 0.4374(3) 0.4498(3) 0.6997(3) 0.0388(13) Uani 1 1 d . . . . .
H51A H 0.436260 0.489203 0.744743 0.047 Uiso 1 1 calc R . . . .
H51B H 0.487188 0.470970 0.675922 0.047 Uiso 1 1 calc R . . . .
C52 C 0.2179(3) 0.4572(3) 0.6379(3) 0.0352(12) Uani 1 1 d . . . . .
H52 H 0.231901 0.508516 0.614588 0.042 Uiso 1 1 calc R . . . .
C53 C 0.1278(3) 0.4362(3) 0.6437(3) 0.0319(11) Uani 1 1 d . . . . .
C54 C 0.0669(3) 0.4920(3) 0.6093(3) 0.0390(12) Uani 1 1 d . . . . .
H54 H 0.086534 0.540635 0.584536 0.047 Uiso 1 1 calc R . . . .
C55 C -0.0188(3) 0.4765(3) 0.6116(3) 0.0389(12) Uani 1 1 d . . . . .
H55 H -0.058441 0.514759 0.589018 0.047 Uiso 1 1 calc R . . . .
C56 C -0.0499(3) 0.4047(3) 0.6469(3) 0.0302(11) Uani 1 1 d . . . . .
C57 C 0.0081(3) 0.3480(3) 0.6805(3) 0.0261(10) Uani 1 1 d . . . . .
C58 C 0.0985(3) 0.3644(3) 0.6797(3) 0.0266(10) Uani 1 1 d . . . . .
C59 C -0.1420(3) 0.3942(3) 0.6477(3) 0.0326(11) Uani 1 1 d . . . . .
H59 H -0.174506 0.438770 0.629299 0.039 Uiso 1 1 calc R . . . .
C60 C -0.3151(4) 0.3078(5) 0.7186(4) 0.0654(18) Uani 1 1 d D U . . .
H60A H -0.354334 0.345793 0.731507 0.078 Uiso 0.5 1 calc R . P A 1
H60B H -0.269029 0.300438 0.770678 0.078 Uiso 0.5 1 calc R . P A 1
H60C H -0.291406 0.345448 0.768456 0.078 Uiso 0.5 1 calc R . P B 2
H60D H -0.378943 0.312970 0.698449 0.078 Uiso 0.5 1 calc R . P B 2
C61 C -0.3706(8) 0.2219(8) 0.6837(8) 0.050(3) Uani 0.5 1 d . U P C 1
H61A H -0.416791 0.211355 0.714745 0.059 Uiso 0.5 1 calc R . P C 1
H61B H -0.401942 0.229628 0.624527 0.059 Uiso 0.5 1 calc R . P C 1
C61' C -0.3097(8) 0.2312(8) 0.7465(7) 0.056(3) Uani 0.5 1 d D U P C 2
H61C H -0.346219 0.222967 0.787269 0.067 Uiso 0.5 1 calc R . P C 2
H61D H -0.247572 0.228970 0.778178 0.067 Uiso 0.5 1 calc R . P C 2
C62 C -0.3000(3) 0.1033(3) 0.5782(3) 0.0363(12) Uani 1 1 d . . . . .
H62 H -0.359200 0.077428 0.569588 0.044 Uiso 1 1 calc R . . . .
C63 C -0.2513(3) 0.0791(3) 0.5209(3) 0.0293(11) Uani 1 1 d . . . . .
C64 C -0.2989(3) 0.0293(3) 0.4475(3) 0.0337(11) Uani 1 1 d . . . . .
C65 C -0.3925(4) 0.0085(3) 0.4233(4) 0.0419(13) Uani 1 1 d . . . . .
H65 H -0.427178 0.029423 0.455885 0.050 Uiso 1 1 calc R . . . .
C66 C -0.4336(4) -0.0410(4) 0.3542(4) 0.0502(15) Uani 1 1 d . . . . .
H66 H -0.496252 -0.054089 0.340176 0.060 Uiso 1 1 calc R . . . .
C67 C -0.3864(4) -0.0725(4) 0.3043(4) 0.0545(16) Uani 1 1 d . . . . .
H67 H -0.416061 -0.107898 0.257210 0.065 Uiso 1 1 calc R . . . .
C68 C -0.2964(4) -0.0522(3) 0.3233(3) 0.0459(14) Uani 1 1 d . . . . .
H68 H -0.263810 -0.072586 0.288243 0.055 Uiso 1 1 calc R . . . .
C69 C -0.2516(4) -0.0017(3) 0.3938(3) 0.0372(12) Uani 1 1 d . . . . .
C70 C -0.1581(4) 0.0179(3) 0.4153(3) 0.0365(12) Uani 1 1 d . . . . .
H70 H -0.125606 -0.002840 0.380457 0.044 Uiso 1 1 calc R . . . .
C71 C -0.1139(3) 0.0651(3) 0.4838(3) 0.0335(11) Uani 1 1 d . . . . .
H71 H -0.051168 0.076020 0.496302 0.040 Uiso 1 1 calc R . . . .
C72 C -0.1590(3) 0.0992(3) 0.5382(3) 0.0303(11) Uani 1 1 d . . . . .
C73 C 0.2776(3) 0.1939(3) 0.8403(3) 0.0298(11) Uani 1 1 d . . . . .
C74 C 0.3412(4) 0.1627(4) 0.9144(3) 0.0447(14) Uani 1 1 d . . . . .
H74A H 0.327697 0.179268 0.966335 0.067 Uiso 1 1 calc GR . . . .
H74B H 0.401880 0.185744 0.915268 0.067 Uiso 1 1 calc GR . . . .
H74C H 0.335495 0.102550 0.909897 0.067 Uiso 1 1 calc GR . . . .
C75 C -0.0594(3) 0.1396(3) 0.8443(3) 0.0335(11) Uani 1 1 d . . . . .
C76 C -0.0732(4) 0.0973(4) 0.9212(3) 0.0473(14) Uani 1 1 d . . . . .
H76A H -0.067236 0.138338 0.966145 0.071 Uiso 1 1 calc GR . . . .
H76B H -0.028729 0.059703 0.939317 0.071 Uiso 1 1 calc GR . . . .
H76C H -0.132537 0.066105 0.908367 0.071 Uiso 1 1 calc GR . . . .
C77 C 0.1118(6) 0.9818(5) 0.8397(8) 0.118(4) Uani 1 1 d . . . . .
H77A H 0.100593 1.024937 0.797731 0.142 Uiso 1 1 calc R . . . .
H77B H 0.128722 1.009276 0.896085 0.142 Uiso 1 1 calc R . . . .
C78 C 0.6782(9) 0.1120(8) 0.8896(8) 0.159(6) Uani 1 1 d . . . . .
H78A H 0.684777 0.107931 0.831660 0.191 Uiso 1 1 calc R . . . .
H78B H 0.729927 0.149038 0.922883 0.191 Uiso 1 1 calc R . . . .
Cl1 Cl 0.19697(17) 0.93632(16) 0.8271(2) 0.1190(10) Uani 1 1 d . . . . .
Cl2 Cl 0.01482(14) 0.91669(14) 0.82985(16) 0.0945(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6801(2) 0.0190(2) 0.9303(2) 0.1480(13) Uani 1 1 d . . . . .
Cl4 Cl 0.5820(2) 0.1565(2) 0.8868(2) 0.1358(11) Uani 1 1 d . . . . .
N1 N 0.7682(3) 0.6385(3) 0.6593(3) 0.0364(10) Uani 1 1 d . . . . .
N2 N 0.8672(3) 0.5853(3) 0.8260(3) 0.0373(10) Uani 1 1 d . . . . .
N3 N 0.3010(3) 0.6787(3) 0.6120(3) 0.0367(10) Uani 1 1 d . . . . .
N4 N 0.2270(3) 0.6638(2) 0.7572(3) 0.0340(10) Uani 1 1 d . . . . .
N5 N 0.2802(2) 0.4128(2) 0.6615(2) 0.0296(9) Uani 1 1 d . . . . .
N6 N 0.3705(2) 0.2735(3) 0.6351(3) 0.0318(9) Uani 1 1 d . . . . .
N7 N -0.1837(2) 0.3308(3) 0.6707(3) 0.0321(9) Uani 1 1 d . . . . .
N8 N -0.2715(3) 0.1562(3) 0.6396(3) 0.0353(10) Uani 1 1 d . . . . .
O1 O 0.6427(2) 0.69813(19) 0.72830(19) 0.0284(7) Uani 1 1 d . . . . .
O2 O 0.8447(2) 0.6122(2) 0.6416(3) 0.0490(10) Uani 1 1 d . . . . .
O3 O 0.9498(2) 0.6087(2) 0.8073(3) 0.0544(11) Uani 1 1 d . . . . .
O4 O 0.6896(2) 0.5633(2) 0.8345(2) 0.0353(8) Uani 1 1 d . . . . .
O5 O 0.8112(2) 0.7501(2) 0.8546(2) 0.0412(9) Uani 1 1 d . . . . .
O6 O 0.6977(2) 0.8029(2) 0.8826(2) 0.0403(9) Uani 1 1 d . . . . .
O7 O 0.5233(2) 0.8343(2) 0.8496(3) 0.0502(10) Uani 1 1 d . . . . .
O8 O 0.3764(3) 0.8045(2) 0.8028(3) 0.0490(10) Uani 1 1 d . . . . .
O9 O 0.4746(2) 0.71384(19) 0.70997(19) 0.0286(7) Uani 1 1 d . . . . .
O10 O 0.3914(2) 0.6082(2) 0.8182(2) 0.0323(8) Uani 1 1 d . . . . .
O11 O 0.1567(2) 0.7123(2) 0.7276(3) 0.0483(10) Uani 1 1 d . . . . .
O12 O 0.2077(2) 0.6604(2) 0.5796(2) 0.0450(10) Uani 1 1 d . . . . .
O13 O 0.5659(2) 0.6466(2) 0.87634(19) 0.0321(8) Uani 1 1 d . . . . .
H13C H 0.592874 0.610100 0.862476 0.039 Uiso 1 1 d R . . . .
H13D H 0.502824 0.615860 0.852676 0.039 Uiso 1 1 d R . . . .
O14 O 0.1890(2) 0.2157(2) 0.5845(2) 0.0352(8) Uani 1 1 d . . . . .
O15 O 0.4574(2) 0.3064(2) 0.6788(2) 0.0407(9) Uani 1 1 d . . . . .
O16 O 0.3558(2) 0.4480(2) 0.6344(2) 0.0369(8) Uani 1 1 d . . . . .
O17 O 0.15148(19) 0.31104(18) 0.71597(19) 0.0264(7) Uani 1 1 d . . . . .
O18 O -0.0171(2) 0.27989(19) 0.71578(19) 0.0270(7) Uani 1 1 d . . . . .
O19 O 0.1963(2) 0.1742(2) 0.8332(2) 0.0353(8) Uani 1 1 d . . . . .
O20 O 0.3108(2) 0.2358(2) 0.7895(2) 0.0349(8) Uani 1 1 d . . . . .
O21 O 0.0171(2) 0.1473(2) 0.8332(2) 0.0408(9) Uani 1 1 d . . . . .
O22 O -0.1260(2) 0.1653(2) 0.7977(2) 0.0414(9) Uani 1 1 d . . . . .
O23 O 0.0637(2) 0.13806(19) 0.6573(2) 0.0339(8) Uani 1 1 d . . . . .
H23A H 0.012227 0.140352 0.627242 0.041 Uiso 1 1 d R . . . .
H23B H 0.094907 0.160032 0.618912 0.041 Uiso 1 1 d R . . . .
O24 O -0.1100(2) 0.1467(2) 0.6014(2) 0.0331(8) Uani 1 1 d . . . . .
O25 O -0.3368(3) 0.1579(3) 0.6846(3) 0.0573(11) Uani 1 1 d . U . . .
O26 O -0.2746(2) 0.3407(2) 0.6547(3) 0.0582(12) Uani 1 1 d . U . . .
Zn1 Zn 0.26016(3) 0.28517(3) 0.68068(3) 0.02852(14) Uani 1 1 d . . . . .
Zn2 Zn -0.14043(3) 0.21360(3) 0.68646(3) 0.02809(14) Uani 1 1 d . . . . .
Zn3 Zn 0.08658(3) 0.21276(3) 0.76234(3) 0.02810(14) Uani 1 1 d . . . . .
Zn4 Zn 0.35652(4) 0.69700(3) 0.74296(4) 0.03036(14) Uani 1 1 d . . . . .
Zn5 Zn 0.58345(4) 0.74892(3) 0.80999(3) 0.02878(14) Uani 1 1 d . . . . .
Zn6 Zn 0.75623(4) 0.64991(4) 0.78439(4) 0.03172(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.418(7) . ?
C1 C10 1.400(7) . ?
C1 O4 1.316(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(8) . ?
C4 C5 1.410(7) . ?
C4 C9 1.409(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.351(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(7) . ?
C9 C10 1.462(7) . ?
C10 C11 1.447(7) . ?
C11 H11 0.9500 . ?
C11 N2 1.281(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.480(9) . ?
C12 O3 1.417(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O2 1.430(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.452(7) . ?
C14 N1 1.268(7) . ?
C15 C16 1.409(7) . ?
C15 C20 1.408(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(7) . ?
C18 C19 1.380(7) . ?
C18 C21 1.453(7) . ?
C19 C20 1.431(6) . ?
C19 O9 1.322(5) . ?
C20 O1 1.311(6) . ?
C21 H21 0.9500 . ?
C21 N3 1.284(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.497(9) . ?
C22 O12 1.430(7) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 O11 1.430(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.444(6) . ?
C24 N4 1.277(6) . ?
C25 C26 1.453(6) . ?
C25 C34 1.400(6) . ?
C26 C27 1.417(7) . ?
C26 C31 1.422(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.414(7) . ?
C31 C32 1.403(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.419(6) . ?
C34 O10 1.324(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.478(8) . ?
C36 O5 1.258(6) . ?
C36 O6 1.262(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.501(8) . ?
C38 O7 1.238(6) . ?
C38 O8 1.264(7) . ?
C39 C40 1.421(7) . ?
C39 C48 1.405(7) . ?
C39 O14 1.319(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(8) . ?
C42 C43 1.423(8) . ?
C42 C47 1.404(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.367(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.405(8) . ?
C47 C48 1.473(6) . ?
C48 C49 1.433(7) . ?
C49 H49 0.9500 . ?
C49 N6 1.288(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.493(8) . ?
C50 O15 1.428(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 O16 1.445(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.446(7) . ?
C52 N5 1.276(6) . ?
C53 C54 1.422(7) . ?
C53 C58 1.400(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.352(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.404(7) . ?
C56 C57 1.401(6) . ?
C56 C59 1.443(7) . ?
C57 C58 1.419(6) . ?
C57 O18 1.324(5) . ?
C58 O17 1.322(5) . ?
C59 H59 0.9500 . ?
C59 N7 1.271(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C61 1.586(14) . ?
C60 C61' 1.344(12) . ?
C60 O26 1.437(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 O25 1.233(13) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C61' O25 1.521(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.445(7) . ?
C62 N8 1.283(7) . ?
C63 C64 1.441(7) . ?
C63 C72 1.404(7) . ?
C64 C65 1.423(7) . ?
C64 C69 1.425(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.365(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.403(8) . ?
C69 C70 1.419(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.349(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.432(7) . ?
C72 O24 1.313(6) . ?
C73 C74 1.504(7) . ?
C73 O19 1.256(6) . ?
C73 O20 1.257(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.496(7) . ?
C75 O21 1.256(6) . ?
C75 O22 1.251(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 Cl1 1.672(8) . ?
C77 Cl2 1.722(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 Cl3 1.668(11) . ?
C78 Cl4 1.753(10) . ?
N1 O2 1.424(5) . ?
N1 Zn6 2.129(4) . ?
N2 O3 1.420(5) . ?
N2 Zn6 2.121(4) . ?
N3 O12 1.422(5) . ?
N3 Zn4 2.116(4) . ?
N4 O11 1.428(5) . ?
N4 Zn4 2.118(4) . ?
N5 O16 1.433(4) . ?
N5 Zn1 2.116(4) . ?
N6 O15 1.412(5) . ?
N6 Zn1 2.092(4) . ?
N7 O26 1.419(5) . ?
N7 Zn2 2.114(4) . ?
N8 O25 1.419(5) . ?
N8 Zn2 2.108(4) . ?
O1 Zn5 2.054(3) . ?
O1 Zn6 2.046(3) . ?
O4 Zn6 1.969(3) . ?
O5 Zn6 1.979(4) . ?
O6 Zn5 1.988(4) . ?
O7 Zn5 1.985(3) . ?
O8 Zn4 1.971(4) . ?
O9 Zn4 2.056(3) . ?
O9 Zn5 2.071(3) . ?
O10 Zn4 1.954(3) . ?
O13 H13C 0.8401 . ?
O13 H13D 1.0338 . ?
O13 Zn5 2.033(3) . ?
O14 Zn1 1.959(3) . ?
O17 Zn1 2.036(3) . ?
O17 Zn3 2.055(3) . ?
O18 Zn2 2.046(3) . ?
O18 Zn3 2.068(3) . ?
O19 Zn3 1.998(3) . ?
O20 Zn1 1.985(3) . ?
O21 Zn3 2.021(3) . ?
O22 Zn2 1.969(3) . ?
O23 H23A 0.8400 . ?
O23 H23B 0.9426 . ?
O23 Zn3 2.048(3) . ?
O24 Zn2 1.968(3) . ?

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
C10 C1 C2 118.3(4) . . ?
O4 C1 C2 116.6(4) . . ?
O4 C1 C10 125.1(4) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.9(5) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 121.3(5) . . ?
C3 C4 C9 119.2(5) . . ?
C9 C4 C5 119.4(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(6) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 119.6(5) . . ?
C8 C9 C4 117.0(5) . . ?
C8 C9 C10 123.4(5) . . ?
C1 C10 C9 119.2(4) . . ?
C1 C10 C11 122.2(4) . . ?
C11 C10 C9 118.5(4) . . ?
C10 C11 H11 116.6 . . ?
N2 C11 C10 126.8(4) . . ?
N2 C11 H11 116.6 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
O3 C12 H12A 109.1 . . ?
O3 C12 H12B 109.1 . . ?
O3 C12 C13 112.5(5) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O2 C13 C12 114.6(4) . . ?
O2 C13 H13A 108.6 . . ?
O2 C13 H13B 108.6 . . ?
C15 C14 H14 116.9 . . ?
N1 C14 H14 116.9 . . ?
N1 C14 C15 126.1(4) . . ?
C16 C15 C14 117.0(4) . . ?
C20 C15 C14 122.8(5) . . ?
C20 C15 C16 120.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C21 116.0(5) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 C21 123.3(5) . . ?
C18 C19 C20 120.0(4) . . ?
O9 C19 C18 124.0(4) . . ?
O9 C19 C20 116.0(4) . . ?
C15 C20 C19 118.2(4) . . ?
O1 C20 C15 123.4(4) . . ?
O1 C20 C19 118.4(4) . . ?
C18 C21 H21 117.2 . . ?
N3 C21 C18 125.5(5) . . ?
N3 C21 H21 117.2 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
O12 C22 H22A 108.4 . . ?
O12 C22 H22B 108.4 . . ?
O12 C22 C23 115.5(5) . . ?
C22 C23 H23C 109.1 . . ?
C22 C23 H23D 109.1 . . ?
H23C C23 H23D 107.9 . . ?
O11 C23 C22 112.3(5) . . ?
O11 C23 H23C 109.1 . . ?
O11 C23 H23D 109.1 . . ?
C25 C24 H24 117.0 . . ?
N4 C24 H24 117.0 . . ?
N4 C24 C25 126.0(4) . . ?
C24 C25 C26 117.7(4) . . ?
C34 C25 C24 122.8(4) . . ?
C34 C25 C26 119.5(4) . . ?
C27 C26 C25 123.0(4) . . ?
C27 C26 C31 117.9(4) . . ?
C31 C26 C25 119.1(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.1(5) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.1(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 119.4(5) . . ?
C32 C31 C26 119.3(4) . . ?
C32 C31 C30 121.3(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C25 C34 C33 118.9(4) . . ?
O10 C34 C25 124.0(4) . . ?
O10 C34 C33 117.2(4) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
O5 C36 C35 118.5(5) . . ?
O5 C36 O6 124.7(5) . . ?
O6 C36 C35 116.7(5) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O7 C38 C37 117.1(6) . . ?
O7 C38 O8 126.4(5) . . ?
O8 C38 C37 116.4(5) . . ?
C48 C39 C40 118.2(5) . . ?
O14 C39 C40 116.8(5) . . ?
O14 C39 C48 125.1(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(5) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.7(6) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 120.8(6) . . ?
C41 C42 C47 119.6(5) . . ?
C47 C42 C43 119.6(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(7) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(6) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C46 118.0(5) . . ?
C42 C47 C48 118.7(5) . . ?
C46 C47 C48 123.3(5) . . ?
C39 C48 C47 119.7(5) . . ?
C39 C48 C49 122.5(4) . . ?
C49 C48 C47 117.7(4) . . ?
C48 C49 H49 116.9 . . ?
N6 C49 C48 126.2(4) . . ?
N6 C49 H49 116.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
O15 C50 H50A 108.8 . . ?
O15 C50 H50B 108.8 . . ?
O15 C50 C51 113.8(4) . . ?
C50 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
O16 C51 C50 115.6(4) . . ?
O16 C51 H51A 108.4 . . ?
O16 C51 H51B 108.4 . . ?
C53 C52 H52 117.2 . . ?
N5 C52 H52 117.2 . . ?
N5 C52 C53 125.6(4) . . ?
C54 C53 C52 116.9(4) . . ?
C58 C53 C52 123.5(4) . . ?
C58 C53 C54 119.5(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(5) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C59 117.0(4) . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 C59 123.1(4) . . ?
C56 C57 C58 119.5(4) . . ?
O18 C57 C56 122.7(4) . . ?
O18 C57 C58 117.8(4) . . ?
C53 C58 C57 119.5(4) . . ?
O17 C58 C53 123.3(4) . . ?
O17 C58 C57 117.2(4) . . ?
C56 C59 H59 117.0 . . ?
N7 C59 C56 126.0(4) . . ?
N7 C59 H59 117.0 . . ?
H60A C60 H60B 108.5 . . ?
H60C C60 H60D 106.5 . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
C61' C60 H60C 106.4 . . ?
C61' C60 H60D 106.4 . . ?
C61' C60 O26 123.6(6) . . ?
O26 C60 H60A 110.2 . . ?
O26 C60 H60B 110.2 . . ?
O26 C60 H60C 106.4 . . ?
O26 C60 H60D 106.4 . . ?
O26 C60 C61 107.5(6) . . ?
C60 C61 H61A 106.6 . . ?
C60 C61 H61B 106.6 . . ?
H61A C61 H61B 106.5 . . ?
O25 C61 C60 123.0(9) . . ?
O25 C61 H61A 106.6 . . ?
O25 C61 H61B 106.6 . . ?
C60 C61' H61C 107.3 . . ?
C60 C61' H61D 107.3 . . ?
C60 C61' O25 120.1(9) . . ?
H61C C61' H61D 106.9 . . ?
O25 C61' H61C 107.3 . . ?
O25 C61' H61D 107.3 . . ?
C63 C62 H62 116.7 . . ?
N8 C62 H62 116.7 . . ?
N8 C62 C63 126.6(4) . . ?
C64 C63 C62 118.4(4) . . ?
C72 C63 C62 121.3(5) . . ?
C72 C63 C64 120.3(4) . . ?
C65 C64 C63 124.1(5) . . ?
C65 C64 C69 116.2(5) . . ?
C69 C64 C63 119.7(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.4(5) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 H66 119.2 . . ?
C65 C66 C67 121.6(6) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.3(6) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(5) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C64 120.6(5) . . ?
C68 C69 C70 121.2(5) . . ?
C70 C69 C64 118.1(5) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 122.0(5) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 H71 119.1 . . ?
C70 C71 C72 121.7(5) . . ?
C72 C71 H71 119.1 . . ?
C63 C72 C71 118.2(5) . . ?
O24 C72 C63 125.0(4) . . ?
O24 C72 C71 116.8(4) . . ?
O19 C73 C74 117.4(4) . . ?
O19 C73 O20 125.8(4) . . ?
O20 C73 C74 116.8(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O21 C75 C76 117.8(5) . . ?
O22 C75 C76 116.0(4) . . ?
O22 C75 O21 126.2(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H77A C77 H77B 107.5 . . ?
Cl1 C77 H77A 108.6 . . ?
Cl1 C77 H77B 108.6 . . ?
Cl1 C77 Cl2 114.8(5) . . ?
Cl2 C77 H77A 108.6 . . ?
Cl2 C77 H77B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
Cl3 C78 H78A 108.6 . . ?
Cl3 C78 H78B 108.6 . . ?
Cl3 C78 Cl4 114.7(8) . . ?
Cl4 C78 H78A 108.6 . . ?
Cl4 C78 H78B 108.6 . . ?
C14 N1 O2 109.5(4) . . ?
C14 N1 Zn6 123.6(3) . . ?
O2 N1 Zn6 121.8(3) . . ?
C11 N2 O3 110.2(4) . . ?
C11 N2 Zn6 126.5(3) . . ?
O3 N2 Zn6 123.3(3) . . ?
C21 N3 O12 108.7(4) . . ?
C21 N3 Zn4 126.4(3) . . ?
O12 N3 Zn4 120.0(3) . . ?
C24 N4 O11 109.8(4) . . ?
C24 N4 Zn4 127.0(3) . . ?
O11 N4 Zn4 123.1(3) . . ?
C52 N5 O16 109.4(4) . . ?
C52 N5 Zn1 124.2(3) . . ?
O16 N5 Zn1 120.2(3) . . ?
C49 N6 O15 110.2(4) . . ?
C49 N6 Zn1 127.0(3) . . ?
O15 N6 Zn1 122.6(3) . . ?
C59 N7 O26 109.2(4) . . ?
C59 N7 Zn2 125.5(3) . . ?
O26 N7 Zn2 121.7(3) . . ?
C62 N8 O25 109.4(4) . . ?
C62 N8 Zn2 126.9(3) . . ?
O25 N8 Zn2 122.4(3) . . ?
C20 O1 Zn5 113.0(3) . . ?
C20 O1 Zn6 124.8(3) . . ?
Zn6 O1 Zn5 114.75(15) . . ?
N1 O2 C13 112.1(4) . . ?
C12 O3 N2 111.1(4) . . ?
C1 O4 Zn6 132.1(3) . . ?
C36 O5 Zn6 132.2(3) . . ?
C36 O6 Zn5 137.7(3) . . ?
C38 O7 Zn5 137.6(4) . . ?
C38 O8 Zn4 131.9(3) . . ?
C19 O9 Zn4 127.6(3) . . ?
C19 O9 Zn5 113.3(3) . . ?
Zn4 O9 Zn5 113.71(14) . . ?
C34 O10 Zn4 132.6(3) . . ?
N4 O11 C23 109.9(4) . . ?
N3 O12 C22 111.6(4) . . ?
H13C O13 H13D 96.3 . . ?
Zn5 O13 H13C 109.5 . . ?
Zn5 O13 H13D 110.1 . . ?
C39 O14 Zn1 131.2(3) . . ?
N6 O15 C50 110.5(3) . . ?
N5 O16 C51 112.4(3) . . ?
C58 O17 Zn1 125.1(3) . . ?
C58 O17 Zn3 113.1(3) . . ?
Zn1 O17 Zn3 114.14(14) . . ?
C57 O18 Zn2 126.8(3) . . ?
C57 O18 Zn3 112.3(3) . . ?
Zn2 O18 Zn3 115.29(14) . . ?
C73 O19 Zn3 134.0(3) . . ?
C73 O20 Zn1 133.8(3) . . ?
C75 O21 Zn3 138.6(3) . . ?
C75 O22 Zn2 129.3(3) . . ?
H23A O23 H23B 97.7 . . ?
Zn3 O23 H23A 109.5 . . ?
Zn3 O23 H23B 112.2 . . ?
C72 O24 Zn2 132.2(3) . . ?
C61 O25 N8 117.3(6) . . ?
N8 O25 C61' 108.7(5) . . ?
N7 O26 C60 113.3(4) . . ?
N6 Zn1 N5 88.15(15) . . ?
O14 Zn1 N5 116.70(15) . . ?
O14 Zn1 N6 87.58(15) . . ?
O14 Zn1 O17 92.88(13) . . ?
O14 Zn1 O20 120.51(15) . . ?
O17 Zn1 N5 84.56(13) . . ?
O17 Zn1 N6 172.06(14) . . ?
O20 Zn1 N5 122.79(15) . . ?
O20 Zn1 N6 93.60(14) . . ?
O20 Zn1 O17 92.99(12) . . ?
N8 Zn2 N7 90.78(16) . . ?
O18 Zn2 N7 83.62(14) . . ?
O18 Zn2 N8 171.18(14) . . ?
O22 Zn2 N7 117.85(16) . . ?
O22 Zn2 N8 94.13(15) . . ?
O22 Zn2 O18 94.51(13) . . ?
O24 Zn2 N7 126.84(15) . . ?
O24 Zn2 N8 86.53(15) . . ?
O24 Zn2 O18 91.36(13) . . ?
O24 Zn2 O22 115.30(15) . . ?
O17 Zn3 O18 79.65(11) . . ?
O19 Zn3 O17 95.30(13) . . ?
O19 Zn3 O18 163.17(14) . . ?
O19 Zn3 O21 88.50(13) . . ?
O19 Zn3 O23 100.67(14) . . ?
O21 Zn3 O17 160.39(14) . . ?
O21 Zn3 O18 91.20(13) . . ?
O21 Zn3 O23 102.65(15) . . ?
O23 Zn3 O17 95.55(13) . . ?
O23 Zn3 O18 95.82(13) . . ?
N3 Zn4 N4 87.12(16) . . ?
O8 Zn4 N3 123.96(17) . . ?
O8 Zn4 N4 95.49(16) . . ?
O8 Zn4 O9 94.44(14) . . ?
O9 Zn4 N3 83.74(14) . . ?
O9 Zn4 N4 169.17(15) . . ?
O10 Zn4 N3 123.44(16) . . ?
O10 Zn4 N4 86.61(14) . . ?
O10 Zn4 O8 112.59(16) . . ?
O10 Zn4 O9 93.57(12) . . ?
O1 Zn5 O9 79.32(12) . . ?
O6 Zn5 O1 93.50(14) . . ?
O6 Zn5 O9 164.11(13) . . ?
O6 Zn5 O13 99.83(14) . . ?
O7 Zn5 O1 154.48(15) . . ?
O7 Zn5 O6 88.62(16) . . ?
O7 Zn5 O9 91.92(14) . . ?
O7 Zn5 O13 107.47(15) . . ?
O13 Zn5 O1 97.23(12) . . ?
O13 Zn5 O9 95.15(13) . . ?
N2 Zn6 N1 89.08(16) . . ?
O1 Zn6 N1 83.97(14) . . ?
O1 Zn6 N2 170.56(16) . . ?
O4 Zn6 N1 122.03(16) . . ?
O4 Zn6 N2 86.92(14) . . ?
O4 Zn6 O1 91.35(13) . . ?
O4 Zn6 O5 117.40(15) . . ?
O5 Zn6 N1 120.57(16) . . ?
O5 Zn6 N2 94.77(17) . . ?
O5 Zn6 O1 94.26(14) . . ?

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
C1 C2 C3 C4 1.8(8) . . . . ?
C1 C10 C11 N2 4.6(9) . . . . ?
C2 C1 C10 C9 -1.5(7) . . . . ?
C2 C1 C10 C11 176.0(5) . . . . ?
C2 C1 O4 Zn6 178.7(3) . . . . ?
C2 C3 C4 C5 178.1(5) . . . . ?
C2 C3 C4 C9 -0.4(8) . . . . ?
C3 C4 C5 C6 -178.6(6) . . . . ?
C3 C4 C9 C8 176.6(5) . . . . ?
C3 C4 C9 C10 -1.8(7) . . . . ?
C4 C5 C6 C7 1.2(10) . . . . ?
C4 C9 C10 C1 2.8(7) . . . . ?
C4 C9 C10 C11 -174.8(5) . . . . ?
C5 C4 C9 C8 -1.9(7) . . . . ?
C5 C4 C9 C10 179.6(5) . . . . ?
C5 C6 C7 C8 -0.2(10) . . . . ?
C6 C7 C8 C9 -1.9(9) . . . . ?
C7 C8 C9 C4 2.9(8) . . . . ?
C7 C8 C9 C10 -178.7(5) . . . . ?
C8 C9 C10 C1 -175.6(5) . . . . ?
C8 C9 C10 C11 6.9(8) . . . . ?
C9 C4 C5 C6 -0.1(9) . . . . ?
C9 C10 C11 N2 -177.9(5) . . . . ?
C10 C1 C2 C3 -0.8(7) . . . . ?
C10 C1 O4 Zn6 -0.7(7) . . . . ?
C10 C11 N2 O3 -178.8(5) . . . . ?
C10 C11 N2 Zn6 0.4(8) . . . . ?
C11 N2 O3 C12 -175.6(5) . . . . ?
C12 C13 O2 N1 63.8(6) . . . . ?
C13 C12 O3 N2 -91.9(5) . . . . ?
C14 C15 C16 C17 -180.0(5) . . . . ?
C14 C15 C20 C19 179.7(4) . . . . ?
C14 C15 C20 O1 1.7(7) . . . . ?
C14 N1 O2 C13 138.0(5) . . . . ?
C15 C14 N1 O2 174.2(4) . . . . ?
C15 C14 N1 Zn6 19.2(7) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C15 C20 O1 Zn5 178.5(3) . . . . ?
C15 C20 O1 Zn6 -33.3(5) . . . . ?
C16 C15 C20 C19 -0.7(6) . . . . ?
C16 C15 C20 O1 -178.7(4) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C16 C17 C18 C21 -177.5(5) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C17 C18 C19 O9 178.3(4) . . . . ?
C17 C18 C21 N3 176.3(5) . . . . ?
C18 C19 C20 C15 0.7(6) . . . . ?
C18 C19 C20 O1 178.8(4) . . . . ?
C18 C19 O9 Zn4 28.6(6) . . . . ?
C18 C19 O9 Zn5 -179.2(3) . . . . ?
C18 C21 N3 O12 -171.7(4) . . . . ?
C18 C21 N3 Zn4 -17.0(7) . . . . ?
C19 C18 C21 N3 -1.2(8) . . . . ?
C19 C20 O1 Zn5 0.5(5) . . . . ?
C19 C20 O1 Zn6 148.7(3) . . . . ?
C20 C15 C16 C17 0.4(8) . . . . ?
C20 C19 O9 Zn4 -152.6(3) . . . . ?
C20 C19 O9 Zn5 -0.4(4) . . . . ?
C21 C18 C19 C20 177.0(4) . . . . ?
C21 C18 C19 O9 -4.3(7) . . . . ?
C21 N3 O12 C22 -129.9(5) . . . . ?
C22 C23 O11 N4 80.0(6) . . . . ?
C23 C22 O12 N3 -58.3(6) . . . . ?
C24 C25 C26 C27 8.1(7) . . . . ?
C24 C25 C26 C31 -174.0(4) . . . . ?
C24 C25 C34 C33 172.9(4) . . . . ?
C24 C25 C34 O10 -6.2(7) . . . . ?
C24 N4 O11 C23 -167.2(5) . . . . ?
C25 C24 N4 O11 -177.5(5) . . . . ?
C25 C24 N4 Zn4 -1.3(8) . . . . ?
C25 C26 C27 C28 178.3(4) . . . . ?
C25 C26 C31 C30 179.1(4) . . . . ?
C25 C26 C31 C32 -1.1(7) . . . . ?
C25 C34 O10 Zn4 -4.6(7) . . . . ?
C26 C25 C34 C33 -5.0(7) . . . . ?
C26 C25 C34 O10 176.0(4) . . . . ?
C26 C27 C28 C29 2.3(8) . . . . ?
C26 C31 C32 C33 -0.7(7) . . . . ?
C27 C26 C31 C30 -2.8(7) . . . . ?
C27 C26 C31 C32 177.0(4) . . . . ?
C27 C28 C29 C30 -2.3(8) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C26 3.0(7) . . . . ?
C29 C30 C31 C32 -176.8(5) . . . . ?
C30 C31 C32 C33 179.1(4) . . . . ?
C31 C26 C27 C28 0.3(7) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C25 3.3(7) . . . . ?
C32 C33 C34 O10 -177.6(4) . . . . ?
C33 C34 O10 Zn4 176.4(3) . . . . ?
C34 C25 C26 C27 -174.0(4) . . . . ?
C34 C25 C26 C31 3.9(7) . . . . ?
C35 C36 O5 Zn6 174.1(4) . . . . ?
C35 C36 O6 Zn5 168.8(4) . . . . ?
C37 C38 O7 Zn5 -177.5(5) . . . . ?
C37 C38 O8 Zn4 -177.5(5) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C39 C48 C49 N6 -4.1(7) . . . . ?
C40 C39 C48 C47 -1.4(7) . . . . ?
C40 C39 C48 C49 178.9(4) . . . . ?
C40 C39 O14 Zn1 -173.8(3) . . . . ?
C40 C41 C42 C43 179.3(5) . . . . ?
C40 C41 C42 C47 -0.4(8) . . . . ?
C41 C42 C43 C44 179.8(5) . . . . ?
C41 C42 C47 C46 179.4(5) . . . . ?
C41 C42 C47 C48 -0.4(7) . . . . ?
C42 C43 C44 C45 0.9(9) . . . . ?
C42 C47 C48 C39 1.3(7) . . . . ?
C42 C47 C48 C49 -178.9(4) . . . . ?
C43 C42 C47 C46 -0.4(7) . . . . ?
C43 C42 C47 C48 179.8(5) . . . . ?
C43 C44 C45 C46 -0.6(9) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C42 0.7(7) . . . . ?
C45 C46 C47 C48 -179.5(5) . . . . ?
C46 C47 C48 C39 -178.5(4) . . . . ?
C46 C47 C48 C49 1.3(7) . . . . ?
C47 C42 C43 C44 -0.4(8) . . . . ?
C47 C48 C49 N6 176.2(4) . . . . ?
C48 C39 C40 C41 0.5(7) . . . . ?
C48 C39 O14 Zn1 7.1(7) . . . . ?
C48 C49 N6 O15 -179.9(4) . . . . ?
C48 C49 N6 Zn1 4.9(7) . . . . ?
C49 N6 O15 C50 164.5(4) . . . . ?
C50 C51 O16 N5 54.2(5) . . . . ?
C51 C50 O15 N6 -78.5(5) . . . . ?
C52 C53 C54 C55 179.5(5) . . . . ?
C52 C53 C58 C57 -178.3(5) . . . . ?
C52 C53 C58 O17 3.7(8) . . . . ?
C52 N5 O16 C51 135.0(4) . . . . ?
C53 C52 N5 O16 171.4(5) . . . . ?
C53 C52 N5 Zn1 19.1(7) . . . . ?
C53 C54 C55 C56 -0.8(9) . . . . ?
C53 C58 O17 Zn1 -32.6(6) . . . . ?
C53 C58 O17 Zn3 179.9(4) . . . . ?
C54 C53 C58 C57 0.8(7) . . . . ?
C54 C53 C58 O17 -177.2(5) . . . . ?
C54 C55 C56 C57 0.0(8) . . . . ?
C54 C55 C56 C59 179.1(5) . . . . ?
C55 C56 C57 C58 1.1(7) . . . . ?
C55 C56 C57 O18 178.9(5) . . . . ?
C55 C56 C59 N7 174.1(5) . . . . ?
C56 C57 C58 C53 -1.5(7) . . . . ?
C56 C57 C58 O17 176.6(4) . . . . ?
C56 C57 O18 Zn2 30.2(6) . . . . ?
C56 C57 O18 Zn3 -177.9(4) . . . . ?
C56 C59 N7 O26 -174.3(5) . . . . ?
C56 C59 N7 Zn2 -15.6(7) . . . . ?
C57 C56 C59 N7 -6.9(8) . . . . ?
C57 C58 O17 Zn1 149.3(3) . . . . ?
C57 C58 O17 Zn3 1.9(5) . . . . ?
C58 C53 C54 C55 0.4(8) . . . . ?
C58 C57 O18 Zn2 -152.0(3) . . . . ?
C58 C57 O18 Zn3 0.0(5) . . . . ?
C59 C56 C57 C58 -177.9(5) . . . . ?
C59 C56 C57 O18 0.0(7) . . . . ?
C59 N7 O26 C60 -142.4(5) . . . . ?
C60 C61 O25 N8 -60.2(12) . . . . ?
C60 C61' O25 N8 72.5(10) . . . . ?
C61 C60 O26 N7 -101.8(7) . . . . ?
C61' C60 O26 N7 -51.1(10) . . . . ?
C62 C63 C64 C65 6.1(7) . . . . ?
C62 C63 C64 C69 -174.3(4) . . . . ?
C62 C63 C72 C71 172.7(4) . . . . ?
C62 C63 C72 O24 -6.6(7) . . . . ?
C62 N8 O25 C61 -114.6(8) . . . . ?
C62 N8 O25 C61' -169.6(6) . . . . ?
C63 C62 N8 O25 -175.6(5) . . . . ?
C63 C62 N8 Zn2 -8.4(7) . . . . ?
C63 C64 C65 C66 -178.1(5) . . . . ?
C63 C64 C69 C68 178.2(4) . . . . ?
C63 C64 C69 C70 0.1(7) . . . . ?
C63 C72 O24 Zn2 -6.2(7) . . . . ?
C64 C63 C72 C71 -3.5(6) . . . . ?
C64 C63 C72 O24 177.2(4) . . . . ?
C64 C65 C66 C67 -0.6(9) . . . . ?
C64 C69 C70 C71 -0.6(7) . . . . ?
C65 C64 C69 C68 -2.1(7) . . . . ?
C65 C64 C69 C70 179.7(4) . . . . ?
C65 C66 C67 C68 -1.5(9) . . . . ?
C66 C67 C68 C69 1.6(9) . . . . ?
C67 C68 C69 C64 0.2(8) . . . . ?
C67 C68 C69 C70 178.3(5) . . . . ?
C68 C69 C70 C71 -178.8(5) . . . . ?
C69 C64 C65 C66 2.3(7) . . . . ?
C69 C70 C71 C72 -0.9(7) . . . . ?
C70 C71 C72 C63 3.0(7) . . . . ?
C70 C71 C72 O24 -177.6(4) . . . . ?
C71 C72 O24 Zn2 174.5(3) . . . . ?
C72 C63 C64 C65 -177.6(5) . . . . ?
C72 C63 C64 C69 2.0(6) . . . . ?
C74 C73 O19 Zn3 167.2(4) . . . . ?
C74 C73 O20 Zn1 175.6(3) . . . . ?
C76 C75 O21 Zn3 -164.6(4) . . . . ?
C76 C75 O22 Zn2 -173.2(4) . . . . ?
N1 C14 C15 C16 -174.7(5) . . . . ?
N1 C14 C15 C20 5.0(8) . . . . ?
N4 C24 C25 C26 -173.2(5) . . . . ?
N4 C24 C25 C34 8.9(8) . . . . ?
N5 C52 C53 C54 -176.4(5) . . . . ?
N5 C52 C53 C58 2.7(8) . . . . ?
N8 C62 C63 C64 -169.7(5) . . . . ?
N8 C62 C63 C72 14.1(8) . . . . ?
O3 C12 C13 O2 46.2(6) . . . . ?
O4 C1 C2 C3 179.8(5) . . . . ?
O4 C1 C10 C9 177.9(4) . . . . ?
O4 C1 C10 C11 -4.6(8) . . . . ?
O5 C36 O6 Zn5 -13.3(8) . . . . ?
O6 C36 O5 Zn6 -3.8(7) . . . . ?
O7 C38 O8 Zn4 3.2(9) . . . . ?
O8 C38 O7 Zn5 1.8(10) . . . . ?
O9 C19 C20 C15 -178.2(4) . . . . ?
O9 C19 C20 O1 0.0(6) . . . . ?
O12 C22 C23 O11 -55.0(6) . . . . ?
O14 C39 C40 C41 -178.6(5) . . . . ?
O14 C39 C48 C47 177.6(4) . . . . ?
O14 C39 C48 C49 -2.1(7) . . . . ?
O15 C50 C51 O16 57.3(5) . . . . ?
O18 C57 C58 C53 -179.4(4) . . . . ?
O18 C57 C58 O17 -1.3(6) . . . . ?
O19 C73 O20 Zn1 -2.3(8) . . . . ?
O20 C73 O19 Zn3 -14.9(8) . . . . ?
O21 C75 O22 Zn2 8.1(8) . . . . ?
O22 C75 O21 Zn3 14.1(9) . . . . ?
O26 C60 C61 O25 80.4(12) . . . . ?
O26 C60 C61' O25 -53.7(12) . . . . ?
Zn1 N5 O16 C51 -71.3(4) . . . . ?
Zn1 N6 O15 C50 -20.0(5) . . . . ?
Zn2 N7 O26 C60 57.9(6) . . . . ?
Zn2 N8 O25 C61 77.5(8) . . . . ?
Zn2 N8 O25 C61' 22.6(7) . . . . ?
Zn4 N3 O12 C22 73.4(4) . . . . ?
Zn4 N4 O11 C23 16.4(6) . . . . ?
Zn6 N1 O2 C13 -66.4(5) . . . . ?
Zn6 N2 O3 C12 5.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20180131w128_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1875820'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 N10 O24 Sm Zn4, C2 H2 Cl6, H2 N O4'
_chemical_formula_sum            'C74 H68 Cl6 N11 O28 Sm Zn4'
_chemical_formula_weight         2183.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.8229(9)
_cell_length_b                   23.2495(12)
_cell_length_c                   24.2036(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.673(2)
_cell_angle_gamma                90
_cell_volume                     8968.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.5671
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38065
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8065
_reflns_number_total             10314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+45.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 O12-H12A
 0.87 with sigma of 0.01
 O20-N6
 1.2 with sigma of 0.02
 C36A-C35A = C35-C36
 1.5 with sigma of 0.01
 H29-H36D_$1
 2.2 with sigma of 0.02
 C35-H12
 1.978389 with sigma of 0.02
 Zn2-H12
 2.614584 with sigma of 0.02
 C35A-H12A
 1.883287 with sigma of 0.02
 Zn2-H12A
 2.588463 with sigma of 0.02
 Cl6-C39 \\sim C39-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(Cl5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl6, Cl8, Cl7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O20, N6, O21, O13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, C39, Cl5, Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, Cl8, Cl7, Cl9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C35A, C35, C36, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H12(0.5) H12A(0.5) C35(0.5) H35A(0.5) H35B(0.5) C35A(0.5)
 H35C(0.5) H35D(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36A(0.5) H36D(0.5)
 H36E(0.5) H36F(0.5) Cl1(0.55) Cl2(0.55) Cl3(0.55) C38(0.55) H38(0.55)
 H13C(0.5) H13D(0.5) Cl6(0.2) Cl8(0.25) Cl7(0.25) Cl5(0.2) N6(0.5) O20(0.5)
 O21(0.5) Cl4(0.2) C39(0.2) H39(0.2) C40(0.25) H40(0.25) Cl9(0.25)
6.a Riding coordinates:
 O13(H13C,H13D)
6.b Ternary CH refined with riding coordinates:
 C38(H38), C39(H39), C40(H40)
6.c Secondary CH2 refined with riding coordinates:
 C12(H12B,H12C), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C35(H35A,
 H35B), C35A(H35C,H35D)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C16(H16),
 C17(H17), C21(H21), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.500000 0.37407(2) 0.250000 0.02248(9) Uani 1 2 d S T P . .
Zn1 Zn 0.62164(3) 0.47739(2) 0.35069(2) 0.03000(14) Uani 1 1 d . . . . .
Zn2 Zn 0.36676(3) 0.26576(2) 0.27801(2) 0.02908(14) Uani 1 1 d D . . . .
O1 O 0.6063(2) 0.44834(13) 0.26717(14) 0.0301(7) Uani 1 1 d . . . . .
O2 O 0.5532(2) 0.59608(16) 0.34002(17) 0.0477(9) Uani 1 1 d . . . . .
O3 O 0.6423(3) 0.55356(16) 0.46308(16) 0.0472(9) Uani 1 1 d . . . . .
O4 O 0.53488(19) 0.41822(13) 0.34576(13) 0.0275(6) Uani 1 1 d . . . . .
O5 O 0.44480(19) 0.32640(13) 0.31870(13) 0.0276(6) Uani 1 1 d . . . . .
O6 O 0.3313(2) 0.17984(16) 0.36829(17) 0.0456(9) Uani 1 1 d . . . . .
O7 O 0.4241(2) 0.14433(15) 0.28847(18) 0.0447(9) Uani 1 1 d . . . . .
O8 O 0.3893(2) 0.30252(13) 0.20739(14) 0.0289(7) Uani 1 1 d . . . . .
O9 O 0.8664(3) 0.4531(3) 0.3937(3) 0.100(2) Uani 1 1 d . . . . .
O10 O 0.7381(2) 0.44529(17) 0.39024(18) 0.0485(9) Uani 1 1 d . . . . .
O11 O 0.7756(3) 0.51355(19) 0.3455(2) 0.0670(13) Uani 1 1 d . . . . .
O12 O 0.2457(2) 0.29017(19) 0.2531(2) 0.0545(11) Uani 1 1 d D U . . .
H12 H 0.211(2) 0.281(5) 0.271(4) 0.082 Uiso 0.5 1 d DR . . A -1
H12A H 0.2055(11) 0.2657(16) 0.250(4) 0.082 Uiso 0.5 1 d DR . . B 2
N1 N 0.5926(3) 0.55520(17) 0.31289(18) 0.0357(9) Uani 1 1 d . . . . .
N2 N 0.6069(3) 0.50339(18) 0.43182(18) 0.0368(9) Uani 1 1 d . . . . .
N3 N 0.3673(3) 0.23275(17) 0.35972(19) 0.0366(9) Uani 1 1 d . . . . .
N4 N 0.3969(3) 0.19065(16) 0.2479(2) 0.0354(9) Uani 1 1 d . . . . .
N5 N 0.7928(3) 0.4705(2) 0.3767(2) 0.0512(12) Uani 1 1 d . . . . .
C1 C 0.6327(3) 0.47811(18) 0.22929(19) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.6662(3) 0.4469(2) 0.1916(2) 0.0368(11) Uani 1 1 d . . . . .
H2 H 0.670035 0.406199 0.194734 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6930(3) 0.4740(2) 0.1514(2) 0.0420(12) Uani 1 1 d . . . . .
H3 H 0.715116 0.451811 0.126744 0.050 Uiso 1 1 calc R . . . .
C4 C 0.6888(3) 0.5345(2) 0.1450(2) 0.0420(13) Uani 1 1 d . . . . .
C5 C 0.7189(4) 0.5627(3) 0.1036(3) 0.0547(16) Uani 1 1 d . . . . .
H5 H 0.742379 0.540657 0.079577 0.066 Uiso 1 1 calc R . . . .
C6 C 0.7144(5) 0.6205(3) 0.0979(3) 0.067(2) Uani 1 1 d . . . . .
H6 H 0.736008 0.638933 0.070693 0.080 Uiso 1 1 calc R . . . .
C7 C 0.6783(5) 0.6531(3) 0.1319(3) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.673953 0.693577 0.126762 0.082 Uiso 1 1 calc R . . . .
C8 C 0.6488(4) 0.6277(2) 0.1726(3) 0.0535(16) Uani 1 1 d . . . . .
H8 H 0.624721 0.650825 0.195454 0.064 Uiso 1 1 calc R . . . .
C9 C 0.6538(3) 0.5671(2) 0.1812(2) 0.0398(12) Uani 1 1 d . . . . .
C10 C 0.6276(3) 0.53827(19) 0.2252(2) 0.0309(10) Uani 1 1 d . . . . .
C11 C 0.5967(3) 0.5726(2) 0.2635(2) 0.0371(11) Uani 1 1 d . . . . .
H11 H 0.578217 0.610582 0.251402 0.045 Uiso 1 1 calc R . . . .
C12 C 0.6142(4) 0.6271(2) 0.3856(3) 0.0491(14) Uani 1 1 d . . . . .
H12B H 0.584097 0.651120 0.406249 0.059 Uiso 1 1 calc R . . . .
H12C H 0.645073 0.653339 0.367522 0.059 Uiso 1 1 calc R . . . .
C13 C 0.6769(4) 0.5903(2) 0.4298(2) 0.0460(13) Uani 1 1 d . . . . .
H13A H 0.707175 0.566433 0.409222 0.055 Uiso 1 1 calc R . . . .
H13B H 0.718562 0.615893 0.456917 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5750(3) 0.4722(2) 0.4626(2) 0.0366(11) Uani 1 1 d . . . . .
H14 H 0.579979 0.485672 0.500609 0.044 Uiso 1 1 calc R . . . .
C15 C 0.5315(3) 0.4175(2) 0.4446(2) 0.0324(10) Uani 1 1 d . . . . .
C16 C 0.5083(3) 0.3876(2) 0.4877(2) 0.0404(12) Uani 1 1 d . . . . .
H16 H 0.522027 0.402779 0.526079 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4659(4) 0.3364(2) 0.4742(2) 0.0447(13) Uani 1 1 d . . . . .
H17 H 0.451738 0.316112 0.503765 0.054 Uiso 1 1 calc R . . . .
C18 C 0.4430(3) 0.3132(2) 0.4177(2) 0.0353(11) Uani 1 1 d . . . . .
C19 C 0.4644(3) 0.3435(2) 0.3740(2) 0.0298(9) Uani 1 1 d . . . . .
C20 C 0.5118(3) 0.3952(2) 0.3886(2) 0.0281(9) Uani 1 1 d . . . . .
C21 C 0.4009(3) 0.2581(2) 0.4085(2) 0.0383(11) Uani 1 1 d . . . . .
H21 H 0.397841 0.238690 0.442350 0.046 Uiso 1 1 calc R . . . .
C22 C 0.2944(3) 0.1501(2) 0.3150(3) 0.0426(12) Uani 1 1 d . . . . .
H22A H 0.269361 0.178592 0.283836 0.051 Uiso 1 1 calc R . . . .
H22B H 0.248395 0.125553 0.318856 0.051 Uiso 1 1 calc R . . . .
C23 C 0.3543(4) 0.1135(2) 0.2969(3) 0.0472(14) Uani 1 1 d . . . . .
H23A H 0.376566 0.083559 0.326952 0.057 Uiso 1 1 calc R . . . .
H23B H 0.323351 0.093798 0.260048 0.057 Uiso 1 1 calc R . . . .
C24 C 0.4069(3) 0.1792(2) 0.1988(2) 0.0368(11) Uani 1 1 d . . . . .
H24 H 0.425905 0.141694 0.193765 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3917(3) 0.2183(2) 0.1508(2) 0.0354(11) Uani 1 1 d . . . . .
C26 C 0.3918(4) 0.1965(2) 0.0943(3) 0.0465(14) Uani 1 1 d . . . . .
C27 C 0.4173(5) 0.1398(3) 0.0866(4) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.433197 0.113899 0.118671 0.082 Uiso 1 1 calc R . . . .
C28 C 0.4190(7) 0.1224(4) 0.0328(5) 0.098(3) Uani 1 1 d . . . . .
H28 H 0.437425 0.084611 0.028129 0.118 Uiso 1 1 calc R . . . .
C29 C 0.3932(7) 0.1604(4) -0.0167(4) 0.098(3) Uani 1 1 d . . . . .
H29 H 0.393510 0.147839 -0.053990 0.118 Uiso 1 1 calc DR . . . .
C30 C 0.3690(5) 0.2133(3) -0.0094(3) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.351706 0.238438 -0.041997 0.084 Uiso 1 1 calc R . . . .
C31 C 0.3680(4) 0.2333(3) 0.0450(3) 0.0507(15) Uani 1 1 d . . . . .
C32 C 0.3419(4) 0.2896(3) 0.0520(2) 0.0474(13) Uani 1 1 d . . . . .
H32 H 0.321135 0.313556 0.018733 0.057 Uiso 1 1 calc R . . . .
C33 C 0.3456(3) 0.3104(2) 0.1052(2) 0.0380(11) Uani 1 1 d . . . . .
H33 H 0.327118 0.348477 0.108369 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3765(3) 0.27651(19) 0.15577(19) 0.0259(9) Uani 1 1 d . . . . .
C35 C 0.1982(12) 0.3223(8) 0.1981(8) 0.062(4) Uani 0.5 1 d D U . C -1
H35A H 0.238106 0.343796 0.183473 0.074 Uiso 0.5 1 calc R . . C -1
H35B H 0.167646 0.294564 0.167642 0.074 Uiso 0.5 1 calc R . . C -1
C35A C 0.2101(10) 0.3382(7) 0.2169(7) 0.052(4) Uani 0.5 1 d D U . C 2
H35C H 0.253658 0.360169 0.206410 0.063 Uiso 0.5 1 calc R . . C 2
H35D H 0.180645 0.364197 0.236182 0.063 Uiso 0.5 1 calc R . . C 2
C36 C 0.1371(10) 0.3632(7) 0.2104(8) 0.080(4) Uani 0.5 1 d D U . C -1
H36A H 0.161727 0.379617 0.249446 0.120 Uiso 0.5 1 calc GR . . C -1
H36B H 0.085370 0.342684 0.208263 0.120 Uiso 0.5 1 calc GR . . C -1
H36C H 0.124305 0.394229 0.181389 0.120 Uiso 0.5 1 calc GR . . C -1
C36A C 0.1496(14) 0.3100(9) 0.1640(8) 0.115(7) Uani 0.5 1 d D U . C 2
H36D H 0.176368 0.305501 0.133780 0.172 Uiso 0.5 1 calc DGR . . C 2
H36E H 0.099416 0.334006 0.149128 0.172 Uiso 0.5 1 calc GR . . C 2
H36F H 0.133695 0.272098 0.174808 0.172 Uiso 0.5 1 calc GR . . C 2
Cl1 Cl 0.2255(4) 0.2484(2) 0.4737(2) 0.1148(16) Uani 0.55 1 d . . . D 2
Cl2 Cl 0.2158(4) 0.3444(2) 0.4012(3) 0.137(2) Uani 0.55 1 d . . . D 2
Cl3 Cl 0.0716(5) 0.3052(5) 0.4336(5) 0.212(5) Uani 0.55 1 d . . . D 2
C38 C 0.1605(12) 0.2902(8) 0.4162(10) 0.115(7) Uani 0.55 1 d . . . D 2
H38 H 0.143125 0.264937 0.380962 0.138 Uiso 0.55 1 calc R . . D 2
O13 O 0.1408(4) 0.2460(4) 0.3025(4) 0.147(3) Uani 1 1 d . U . . .
H13C H 0.166523 0.241701 0.339657 0.220 Uiso 0.5 1 d R . . E 1
H13D H 0.127583 0.211141 0.289647 0.220 Uiso 0.5 1 d R . . E 1
Cl6 Cl 0.0968(13) 0.4594(7) 0.4202(10) 0.153(6) Uani 0.2 1 d D U . F 1
Cl8 Cl -0.0693(13) 0.5073(10) 0.2027(11) 0.168(7) Uani 0.25 1 d . U . G -2
Cl7 Cl 0.0026(8) 0.3941(6) 0.2138(7) 0.143(5) Uani 0.25 1 d . U . G -2
Cl5 Cl 0.0876(11) 0.4542(9) 0.5223(9) 0.153(6) Uani 0.2 1 d . U . F 1
N6 N 0.0575(10) 0.2338(7) 0.2635(8) 0.095(4) Uani 0.5 1 d D U . H 2
O20 O 0.0155(15) 0.2372(10) 0.2063(8) 0.157(7) Uani 0.5 1 d D U . H 2
O21 O -0.0030(15) 0.2126(8) 0.2736(9) 0.141(7) Uani 0.5 1 d . U . H 2
Cl4 Cl 0.0804(16) 0.3558(8) 0.4709(14) 0.191(12) Uani 0.2 1 d D U . F 1
C39 C 0.067(3) 0.4262(10) 0.4690(16) 0.087(13) Uani 0.2 1 d D U . F 1
H39 H 0.004236 0.430241 0.453774 0.104 Uiso 0.2 1 calc R . . F 1
C40 C 0.018(2) 0.4772(17) 0.220(2) 0.120(14) Uani 0.25 1 d . U . G -2
H40 H 0.036259 0.485932 0.185804 0.144 Uiso 0.25 1 calc R . . G -2
Cl9 Cl 0.0921(13) 0.4871(8) 0.2673(9) 0.159(7) Uani 0.25 1 d . U . G -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
Sm1 O1 2.424(3) 2_655 ?
Sm1 O1 2.424(3) . ?
Sm1 O4 2.429(3) 2_655 ?
Sm1 O4 2.429(3) . ?
Sm1 O5 2.418(3) 2_655 ?
Sm1 O5 2.417(3) . ?
Sm1 O8 2.464(3) 2_655 ?
Sm1 O8 2.464(3) . ?
Zn1 O1 2.067(3) . ?
Zn1 O4 1.981(3) . ?
Zn1 O10 2.028(4) . ?
Zn1 N1 2.015(4) . ?
Zn1 N2 2.143(4) . ?
Zn2 O5 1.963(3) . ?
Zn2 O8 2.052(3) . ?
Zn2 O12 2.012(4) . ?
Zn2 N3 2.118(4) . ?
Zn2 N4 2.019(4) . ?
O1 C1 1.333(5) . ?
O2 N1 1.432(5) . ?
O2 C12 1.436(7) . ?
O3 N2 1.414(5) . ?
O3 C13 1.420(7) . ?
O4 C20 1.330(5) . ?
O5 C19 1.332(5) . ?
O6 N3 1.416(5) . ?
O6 C22 1.420(7) . ?
O7 N4 1.431(5) . ?
O7 C23 1.445(6) . ?
O8 C34 1.342(5) . ?
O9 N5 1.240(7) . ?
O10 N5 1.221(6) . ?
O11 N5 1.231(6) . ?
O12 H12 0.871(10) . ?
O12 H12A 0.870(10) . ?
O12 C35 1.512(16) . ?
O12 C35A 1.427(15) . ?
N1 C11 1.286(6) . ?
N2 C14 1.275(6) . ?
N3 C21 1.279(7) . ?
N4 C24 1.280(7) . ?
C1 C2 1.416(7) . ?
C1 C10 1.403(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(8) . ?
C4 C5 1.421(7) . ?
C4 C9 1.419(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(7) . ?
C9 C10 1.443(7) . ?
C10 C11 1.439(7) . ?
C11 H11 0.9500 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 C13 1.505(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.461(7) . ?
C15 C16 1.409(7) . ?
C15 C20 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(7) . ?
C18 C19 1.410(6) . ?
C18 C21 1.447(7) . ?
C19 C20 1.422(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.488(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.432(7) . ?
C25 C26 1.459(7) . ?
C25 C34 1.389(6) . ?
C26 C27 1.416(8) . ?
C26 C31 1.417(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.440(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.325(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(8) . ?
C31 C32 1.407(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.407(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.498(9) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.506(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
Cl1 Cl1 1.278(10) 7_556 ?
Cl1 C38 1.76(2) . ?
Cl2 C38 1.67(2) . ?
Cl3 C38 1.71(2) . ?
C38 H38 1.0000 . ?
O13 H13C 0.8694 . ?
O13 H13D 0.8701 . ?
O13 N6 1.445(18) . ?
Cl6 C39 1.62(2) . ?
Cl8 C40 1.55(4) . ?
Cl7 C40 1.95(4) . ?
Cl5 C39 1.39(4) . ?
N6 N6 1.83(3) 2 ?
N6 O20 1.62(3) 2 ?
N6 O20 1.341(17) . ?
N6 O21 1.17(3) 2 ?
N6 O21 1.22(2) . ?
O20 O21 0.82(3) 2 ?
O21 O21 1.18(4) 2 ?
Cl4 C39 1.65(2) . ?
C39 H39 1.0000 . ?
C40 H40 1.0000 . ?
C40 Cl9 1.42(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
Zn1 Sm1 Zn1 95.252(19) . 2_655 ?
Zn1 Sm1 Zn2 127.032(13) . . ?
Zn1 Sm1 Zn2 127.032(12) 2_655 2_655 ?
Zn1 Sm1 Zn2 110.278(13) 2_655 . ?
Zn1 Sm1 Zn2 110.278(13) . 2_655 ?
Zn2 Sm1 Zn2 90.516(18) 2_655 . ?
O1 Sm1 Zn1 82.40(8) . 2_655 ?
O1 Sm1 Zn1 34.12(7) . . ?
O1 Sm1 Zn1 34.12(7) 2_655 2_655 ?
O1 Sm1 Zn1 82.39(8) 2_655 . ?
O1 Sm1 Zn2 93.52(7) . 2_655 ?
O1 Sm1 Zn2 93.52(7) 2_655 . ?
O1 Sm1 Zn2 160.30(7) . . ?
O1 Sm1 Zn2 160.30(7) 2_655 2_655 ?
O1 Sm1 O1 89.14(15) . 2_655 ?
O1 Sm1 O4 78.59(11) . 2_655 ?
O1 Sm1 O4 66.15(10) 2_655 2_655 ?
O1 Sm1 O4 78.59(10) 2_655 . ?
O1 Sm1 O4 66.15(10) . . ?
O1 Sm1 O8 89.54(11) . 2_655 ?
O1 Sm1 O8 165.94(10) . . ?
O1 Sm1 O8 89.54(11) 2_655 . ?
O1 Sm1 O8 165.94(10) 2_655 2_655 ?
O4 Sm1 Zn1 106.14(7) 2_655 . ?
O4 Sm1 Zn1 106.15(7) . 2_655 ?
O4 Sm1 Zn1 32.03(7) 2_655 2_655 ?
O4 Sm1 Zn1 32.04(7) . . ?
O4 Sm1 Zn2 95.24(7) 2_655 2_655 ?
O4 Sm1 Zn2 120.25(7) 2_655 . ?
O4 Sm1 Zn2 95.24(7) . . ?
O4 Sm1 Zn2 120.24(7) . 2_655 ?
O4 Sm1 O4 130.00(14) 2_655 . ?
O4 Sm1 O8 127.17(10) 2_655 2_655 ?
O4 Sm1 O8 127.17(10) . . ?
O4 Sm1 O8 88.09(10) 2_655 . ?
O4 Sm1 O8 88.09(10) . 2_655 ?
O5 Sm1 Zn1 95.83(7) 2_655 2_655 ?
O5 Sm1 Zn1 121.09(7) . 2_655 ?
O5 Sm1 Zn1 95.83(7) . . ?
O5 Sm1 Zn1 121.09(7) 2_655 . ?
O5 Sm1 Zn2 102.10(7) . 2_655 ?
O5 Sm1 Zn2 31.24(7) . . ?
O5 Sm1 Zn2 102.10(7) 2_655 . ?
O5 Sm1 Zn2 31.24(7) 2_655 2_655 ?
O5 Sm1 O1 91.14(10) . 2_655 ?
O5 Sm1 O1 129.30(10) . . ?
O5 Sm1 O1 91.14(10) 2_655 . ?
O5 Sm1 O1 129.30(10) 2_655 2_655 ?
O5 Sm1 O4 145.23(10) 2_655 . ?
O5 Sm1 O4 64.28(10) . . ?
O5 Sm1 O4 145.23(10) . 2_655 ?
O5 Sm1 O4 64.28(10) 2_655 2_655 ?
O5 Sm1 O5 125.42(14) . 2_655 ?
O5 Sm1 O8 78.92(10) 2_655 . ?
O5 Sm1 O8 64.72(10) 2_655 2_655 ?
O5 Sm1 O8 64.72(10) . . ?
O5 Sm1 O8 78.92(10) . 2_655 ?
O8 Sm1 Zn1 158.89(7) 2_655 2_655 ?
O8 Sm1 Zn1 158.89(7) . . ?
O8 Sm1 Zn1 88.70(7) 2_655 . ?
O8 Sm1 Zn1 88.70(7) . 2_655 ?
O8 Sm1 Zn2 83.16(7) 2_655 . ?
O8 Sm1 Zn2 83.16(7) . 2_655 ?
O8 Sm1 Zn2 33.75(7) . . ?
O8 Sm1 Zn2 33.74(7) 2_655 2_655 ?
O8 Sm1 O8 95.06(15) 2_655 . ?
O1 Zn1 N2 166.63(15) . . ?
O4 Zn1 O1 81.67(12) . . ?
O4 Zn1 O10 110.78(14) . . ?
O4 Zn1 N1 121.94(15) . . ?
O4 Zn1 N2 87.25(14) . . ?
O10 Zn1 O1 98.09(15) . . ?
O10 Zn1 N2 92.80(17) . . ?
N1 Zn1 O1 85.02(14) . . ?
N1 Zn1 O10 127.00(16) . . ?
N1 Zn1 N2 94.62(16) . . ?
O5 Zn2 O8 81.18(12) . . ?
O5 Zn2 O12 113.46(17) . . ?
O5 Zn2 N3 89.39(14) . . ?
O5 Zn2 N4 126.68(15) . . ?
O8 Zn2 N3 169.01(15) . . ?
O12 Zn2 O8 94.13(15) . . ?
O12 Zn2 N3 94.80(17) . . ?
O12 Zn2 N4 118.89(19) . . ?
N4 Zn2 O8 85.67(14) . . ?
N4 Zn2 N3 95.58(17) . . ?
Zn1 O1 Sm1 104.77(12) . . ?
C1 O1 Sm1 129.9(3) . . ?
C1 O1 Zn1 122.5(3) . . ?
N1 O2 C12 111.3(4) . . ?
N2 O3 C13 111.9(4) . . ?
Zn1 O4 Sm1 107.41(12) . . ?
C20 O4 Sm1 122.1(3) . . ?
C20 O4 Zn1 128.8(3) . . ?
Zn2 O5 Sm1 109.07(13) . . ?
C19 O5 Sm1 121.9(3) . . ?
C19 O5 Zn2 129.0(3) . . ?
N3 O6 C22 111.9(4) . . ?
N4 O7 C23 112.0(4) . . ?
Zn2 O8 Sm1 104.42(13) . . ?
C34 O8 Sm1 124.7(2) . . ?
C34 O8 Zn2 124.8(3) . . ?
N5 O10 Zn1 113.2(3) . . ?
Zn2 O12 H12 124.1(17) . . ?
Zn2 O12 H12A 122(2) . . ?
C35 O12 Zn2 127.0(7) . . ?
C35 O12 H12 108.7(17) . . ?
C35A O12 Zn2 126.1(7) . . ?
C35A O12 H12A 107(2) . . ?
O2 N1 Zn1 117.9(3) . . ?
C11 N1 Zn1 128.9(3) . . ?
C11 N1 O2 112.8(4) . . ?
O3 N2 Zn1 124.8(3) . . ?
C14 N2 Zn1 124.7(3) . . ?
C14 N2 O3 109.9(4) . . ?
O6 N3 Zn2 125.3(3) . . ?
C21 N3 Zn2 124.4(3) . . ?
C21 N3 O6 110.4(4) . . ?
O7 N4 Zn2 117.7(3) . . ?
C24 N4 Zn2 129.6(3) . . ?
C24 N4 O7 111.9(4) . . ?
O10 N5 O9 120.8(5) . . ?
O10 N5 O11 120.4(5) . . ?
O11 N5 O9 118.9(5) . . ?
O1 C1 C2 117.8(4) . . ?
O1 C1 C10 122.7(4) . . ?
C10 C1 C2 119.6(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 C9 118.7(5) . . ?
C9 C4 C5 120.1(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(6) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.1(5) . . ?
C4 C9 C10 119.5(5) . . ?
C8 C9 C10 123.3(5) . . ?
C1 C10 C9 119.3(4) . . ?
C1 C10 C11 122.3(4) . . ?
C11 C10 C9 118.4(4) . . ?
N1 C11 C10 124.1(4) . . ?
N1 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
O2 C12 H12B 108.5 . . ?
O2 C12 H12C 108.5 . . ?
O2 C12 C13 115.3(4) . . ?
H12B C12 H12C 107.5 . . ?
C13 C12 H12B 108.5 . . ?
C13 C12 H12C 108.5 . . ?
O3 C13 C12 115.1(5) . . ?
O3 C13 H13A 108.5 . . ?
O3 C13 H13B 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 H14 117.1 . . ?
N2 C14 C15 125.8(5) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 116.1(4) . . ?
C20 C15 C14 123.8(4) . . ?
C20 C15 C16 120.1(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 C21 117.2(4) . . ?
C19 C18 C21 123.9(5) . . ?
O5 C19 C18 124.3(4) . . ?
O5 C19 C20 116.1(4) . . ?
C18 C19 C20 119.6(4) . . ?
O4 C20 C15 124.8(4) . . ?
O4 C20 C19 115.3(4) . . ?
C15 C20 C19 119.8(4) . . ?
N3 C21 C18 126.8(5) . . ?
N3 C21 H21 116.6 . . ?
C18 C21 H21 116.6 . . ?
O6 C22 H22A 108.8 . . ?
O6 C22 H22B 108.8 . . ?
O6 C22 C23 113.9(5) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
O7 C23 C22 114.6(4) . . ?
O7 C23 H23A 108.6 . . ?
O7 C23 H23B 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N4 C24 H24 117.3 . . ?
N4 C24 C25 125.4(4) . . ?
C25 C24 H24 117.3 . . ?
C24 C25 C26 119.1(5) . . ?
C34 C25 C24 122.5(4) . . ?
C34 C25 C26 118.4(5) . . ?
C27 C26 C25 122.5(6) . . ?
C27 C26 C31 117.9(6) . . ?
C31 C26 C25 119.6(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(8) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(8) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.8(7) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.1(8) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 120.3(6) . . ?
C30 C31 C32 121.3(6) . . ?
C32 C31 C26 118.4(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
O8 C34 C25 122.7(4) . . ?
O8 C34 C33 117.5(4) . . ?
C25 C34 C33 119.8(4) . . ?
O12 C35 H35A 109.7 . . ?
O12 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 O12 110.0(12) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
O12 C35A H35C 111.2 . . ?
O12 C35A H35D 111.2 . . ?
O12 C35A C36A 102.6(13) . . ?
H35C C35A H35D 109.2 . . ?
C36A C35A H35C 111.2 . . ?
C36A C35A H35D 111.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Cl1 Cl1 C38 142.7(10) 7_556 . ?
Cl1 C38 H38 106.8 . . ?
Cl2 C38 Cl1 109.8(11) . . ?
Cl2 C38 Cl3 119.3(12) . . ?
Cl2 C38 H38 106.8 . . ?
Cl3 C38 Cl1 106.8(13) . . ?
Cl3 C38 H38 106.8 . . ?
H13C O13 H13D 104.5 . . ?
O13 N6 N6 157.7(16) . 2 ?
O13 N6 O20 114.3(17) . 2 ?
O20 N6 O13 138.0(18) . . ?
O21 N6 O13 160.7(19) 2 . ?
O21 N6 O13 130.0(18) . . ?
O21 N6 O20 92(2) . . ?
O21 N6 O20 37.3(13) 2 . ?
O21 N6 O21 59(2) 2 . ?
O21 O20 N6 60(2) 2 . ?
N6 O21 N6 100.0(19) 2 . ?
N6 O21 O21 63(2) 2 2 ?
O20 O21 N6 103(3) 2 . ?
O20 O21 O21 134(3) 2 2 ?
O21 O21 N6 58.1(17) 2 . ?
Cl6 C39 Cl4 115(2) . . ?
Cl6 C39 H39 102.9 . . ?
Cl5 C39 Cl6 114(2) . . ?
Cl5 C39 Cl4 117(2) . . ?
Cl5 C39 H39 102.9 . . ?
Cl4 C39 H39 102.9 . . ?
Cl8 C40 Cl7 110(2) . . ?
Cl8 C40 H40 101.7 . . ?
Cl7 C40 H40 101.7 . . ?
Cl9 C40 Cl8 131(4) . . ?
Cl9 C40 Cl7 106(2) . . ?
Cl9 C40 H40 101.7 . . ?

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
Sm1 O1 C1 C2 -59.0(5) . . . . ?
Sm1 O1 C1 C10 120.5(4) . . . . ?
Sm1 O4 C20 C15 178.3(3) . . . . ?
Sm1 O4 C20 C19 -0.9(5) . . . . ?
Sm1 O5 C19 C18 -171.6(4) . . . . ?
Sm1 O5 C19 C20 6.8(5) . . . . ?
Sm1 O8 C34 C25 111.2(4) . . . . ?
Sm1 O8 C34 C33 -69.3(5) . . . . ?
Zn1 O1 C1 C2 142.9(3) . . . . ?
Zn1 O1 C1 C10 -37.6(6) . . . . ?
Zn1 O4 C20 C15 15.3(6) . . . . ?
Zn1 O4 C20 C19 -163.9(3) . . . . ?
Zn1 O10 N5 O9 -174.4(6) . . . . ?
Zn1 O10 N5 O11 5.2(7) . . . . ?
Zn1 N1 C11 C10 -2.6(7) . . . . ?
Zn1 N2 C14 C15 -10.0(8) . . . . ?
Zn2 O5 C19 C18 12.3(6) . . . . ?
Zn2 O5 C19 C20 -169.3(3) . . . . ?
Zn2 O8 C34 C25 -36.9(6) . . . . ?
Zn2 O8 C34 C33 142.6(3) . . . . ?
Zn2 O12 C35 C36 -143.9(11) . . . . ?
Zn2 O12 C35A C36A 116.2(13) . . . . ?
Zn2 N3 C21 C18 0.9(8) . . . . ?
Zn2 N4 C24 C25 -5.3(8) . . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
O1 C1 C10 C9 -177.0(4) . . . . ?
O1 C1 C10 C11 2.6(7) . . . . ?
O2 N1 C11 C10 -175.3(4) . . . . ?
O2 C12 C13 O3 -63.2(6) . . . . ?
O3 N2 C14 C15 178.9(5) . . . . ?
O5 C19 C20 O4 -3.7(6) . . . . ?
O5 C19 C20 C15 177.0(4) . . . . ?
O6 N3 C21 C18 -179.3(5) . . . . ?
O6 C22 C23 O7 -59.6(6) . . . . ?
O7 N4 C24 C25 -175.0(4) . . . . ?
N1 O2 C12 C13 -51.2(6) . . . . ?
N2 O3 C13 C12 79.8(6) . . . . ?
N2 C14 C15 C16 174.1(5) . . . . ?
N2 C14 C15 C20 -6.8(8) . . . . ?
N3 O6 C22 C23 86.0(5) . . . . ?
N4 O7 C23 C22 -55.1(7) . . . . ?
N4 C24 C25 C26 -169.5(5) . . . . ?
N4 C24 C25 C34 10.2(8) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C10 C11 N1 19.6(8) . . . . ?
C2 C1 C10 C9 2.4(7) . . . . ?
C2 C1 C10 C11 -177.9(4) . . . . ?
C2 C3 C4 C5 178.5(5) . . . . ?
C2 C3 C4 C9 -1.4(8) . . . . ?
C3 C4 C5 C6 179.9(6) . . . . ?
C3 C4 C9 C8 -178.6(5) . . . . ?
C3 C4 C9 C10 3.3(7) . . . . ?
C4 C5 C6 C7 -1.5(10) . . . . ?
C4 C9 C10 C1 -3.8(7) . . . . ?
C4 C9 C10 C11 176.6(4) . . . . ?
C5 C4 C9 C8 1.5(7) . . . . ?
C5 C4 C9 C10 -176.6(5) . . . . ?
C5 C6 C7 C8 1.8(10) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C4 -1.2(8) . . . . ?
C7 C8 C9 C10 176.8(5) . . . . ?
C8 C9 C10 C1 178.2(5) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C9 C4 C5 C6 -0.2(8) . . . . ?
C9 C10 C11 N1 -160.8(5) . . . . ?
C10 C1 C2 C3 -0.6(7) . . . . ?
C12 O2 N1 Zn1 84.5(4) . . . . ?
C12 O2 N1 C11 -101.9(5) . . . . ?
C13 O3 N2 Zn1 10.3(6) . . . . ?
C13 O3 N2 C14 -178.6(5) . . . . ?
C14 C15 C16 C17 178.8(5) . . . . ?
C14 C15 C20 O4 5.0(7) . . . . ?
C14 C15 C20 C19 -175.8(5) . . . . ?
C15 C16 C17 C18 -1.4(9) . . . . ?
C16 C15 C20 O4 -176.0(5) . . . . ?
C16 C15 C20 C19 3.2(7) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C16 C17 C18 C21 178.0(5) . . . . ?
C17 C18 C19 O5 -178.8(5) . . . . ?
C17 C18 C19 C20 2.9(7) . . . . ?
C17 C18 C21 N3 172.1(5) . . . . ?
C18 C19 C20 O4 174.7(4) . . . . ?
C18 C19 C20 C15 -4.6(7) . . . . ?
C19 C18 C21 N3 -10.1(9) . . . . ?
C20 C15 C16 C17 -0.3(8) . . . . ?
C21 C18 C19 O5 3.4(8) . . . . ?
C21 C18 C19 C20 -174.9(5) . . . . ?
C22 O6 N3 Zn2 0.6(6) . . . . ?
C22 O6 N3 C21 -179.2(4) . . . . ?
C23 O7 N4 Zn2 82.6(4) . . . . ?
C23 O7 N4 C24 -106.4(5) . . . . ?
C24 C25 C26 C27 -8.7(8) . . . . ?
C24 C25 C26 C31 173.2(5) . . . . ?
C24 C25 C34 O8 12.2(7) . . . . ?
C24 C25 C34 C33 -167.3(4) . . . . ?
C25 C26 C27 C28 -177.6(7) . . . . ?
C25 C26 C31 C30 179.0(5) . . . . ?
C25 C26 C31 C32 -2.3(8) . . . . ?
C26 C25 C34 O8 -168.1(4) . . . . ?
C26 C25 C34 C33 12.4(7) . . . . ?
C26 C27 C28 C29 -1.5(13) . . . . ?
C26 C31 C32 C33 5.5(9) . . . . ?
C27 C26 C31 C30 0.8(9) . . . . ?
C27 C26 C31 C32 179.4(6) . . . . ?
C27 C28 C29 C30 1.2(15) . . . . ?
C28 C29 C30 C31 0.3(14) . . . . ?
C29 C30 C31 C26 -1.2(11) . . . . ?
C29 C30 C31 C32 -179.8(8) . . . . ?
C30 C31 C32 C33 -175.9(6) . . . . ?
C31 C26 C27 C28 0.5(10) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C32 C33 C34 O8 170.8(4) . . . . ?
C32 C33 C34 C25 -9.7(7) . . . . ?
C34 C25 C26 C27 171.6(5) . . . . ?
C34 C25 C26 C31 -6.5(7) . . . . ?
Cl1 Cl1 C38 Cl2 56(2) 7_556 . . . ?
Cl1 Cl1 C38 Cl3 -75.1(19) 7_556 . . . ?
O13 N6 O20 N6 -161.0(17) . . . 2 ?
O13 N6 O20 O21 150(3) . . . 2 ?
O13 N6 O21 N6 152.1(14) . . . 2 ?
O13 N6 O21 O20 67(3) . . . 2 ?
O13 N6 O21 O21 -159(3) . . . 2 ?
N6 N6 O20 O21 -49(2) 2 . . 2 ?
N6 N6 O21 O20 -85(3) 2 . . 2 ?
N6 N6 O21 O21 49(2) 2 . . 2 ?
O20 N6 O20 N6 -6(2) 2 . . 2 ?
O20 N6 O20 O21 -54(4) 2 . . 2 ?
O20 N6 O21 N6 -30(2) . . . 2 ?
O20 N6 O21 N6 85(3) 2 . . 2 ?
O20 N6 O21 O20 -115(3) . . . 2 ?
O20 N6 O21 O21 134(3) 2 . . 2 ?
O20 N6 O21 O21 18.7(17) . . . 2 ?
O21 N6 O20 N6 21.6(17) . . . 2 ?
O21 N6 O20 N6 49(2) 2 . . 2 ?
O21 N6 O20 O21 -27(3) . . . 2 ?
O21 N6 O21 N6 -49(2) 2 . . 2 ?
O21 N6 O21 O20 -134(3) 2 . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_w131_sq
_database_code_depnum_ccdc_archive 'CCDC 1875821'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 Eu N10 O24 Zn4, C2 H2 Cl6, C2 H6 N O4'
_chemical_formula_sum            'C76 H72 Cl6 Eu N11 O28 Zn4'
_chemical_formula_weight         2213.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.8834(9)
_cell_length_b                   23.1409(12)
_cell_length_c                   24.3047(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.679(2)
_cell_angle_gamma                90
_cell_volume                     8995.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.6759
_exptl_absorpt_correction_T_min  0.4811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40357
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.691
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7685
_reflns_number_total             10453
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10453
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+43.6746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C45-C47
 1.5 with sigma of 0.01
 H30B-H36_$1
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, Cl8, Cl7, Cl9, C42, Cl4, Cl6, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, Cl8, Cl9, Cl7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, O14, N6, C45, O18, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) Cl4(0.25) C38(0.5) H38(0.5) H14(0.5)
 Cl6(0.25) Cl5(0.25) C42(0.25) H42(0.25) N6(0.5) O19(0.5) O18(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) Cl8(0.25) Cl7(0.25) Cl9(0.25) C46(0.25) H46(0.25) C47(0.5)
 H47A(0.5) H47B(0.5) H47C(0.5)
6.a Riding coordinates:
 O12(H12), O14(H14), C47(H47A,H47B,H47C)
6.b Ternary CH refined with riding coordinates:
 C38(H38), C42(H42), C46(H46)
6.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C16(H16A,H16B), C17(H17A,H17B), C29(H29A,H29B),
 C29(H29C,H29D), C45(H45A,H45B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C33(H33), C34(H34),
  C35(H35), C36(H36)
6.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3769(3) 0.7233(2) 0.1560(2) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.3467(3) 0.6895(2) 0.1054(2) 0.0364(12) Uani 1 1 d . . . . .
H2 H 0.328990 0.651011 0.108197 0.044 Uiso 1 1 calc R . . . .
C3 C 0.3425(4) 0.7112(3) 0.0526(3) 0.0503(16) Uani 1 1 d . . . . .
H3 H 0.322180 0.687292 0.019275 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3926(4) 0.7825(2) 0.1515(3) 0.0385(13) Uani 1 1 d . . . . .
C5 C 0.4072(4) 0.8214(2) 0.1995(3) 0.0448(15) Uani 1 1 d . . . . .
H5 H 0.425728 0.859302 0.194776 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3534(5) 0.8868(2) 0.2960(3) 0.0583(19) Uani 1 1 d . . . . .
H6A H 0.323015 0.906368 0.259008 0.070 Uiso 1 1 calc R . . . .
H6B H 0.374745 0.917120 0.325797 0.070 Uiso 1 1 calc R . . . .
C7 C 0.2935(4) 0.8499(2) 0.3134(3) 0.0415(14) Uani 1 1 d . . . . .
H7A H 0.247412 0.874491 0.316982 0.050 Uiso 1 1 calc R . . . .
H7B H 0.269097 0.821311 0.282334 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3995(3) 0.7416(2) 0.4070(2) 0.0363(13) Uani 1 1 d . . . . .
H8 H 0.395320 0.760703 0.440525 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4425(3) 0.6862(2) 0.4163(2) 0.0331(12) Uani 1 1 d . . . . .
C10 C 0.4645(4) 0.6629(3) 0.4728(2) 0.0405(13) Uani 1 1 d . . . . .
H10 H 0.449335 0.682825 0.502064 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5074(4) 0.6121(3) 0.4859(2) 0.0392(13) Uani 1 1 d . . . . .
H11 H 0.521187 0.597019 0.524145 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5318(3) 0.5812(2) 0.4433(2) 0.0319(11) Uani 1 1 d . . . . .
C13 C 0.5118(3) 0.6043(2) 0.3875(2) 0.0255(10) Uani 1 1 d . . . . .
C14 C 0.4648(3) 0.6560(2) 0.3734(2) 0.0280(11) Uani 1 1 d . . . . .
C15 C 0.5752(4) 0.5272(2) 0.4613(2) 0.0369(13) Uani 1 1 d . . . . .
H15 H 0.580531 0.513831 0.499262 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6771(4) 0.4088(3) 0.4285(3) 0.0494(16) Uani 1 1 d . . . . .
H16A H 0.719094 0.383497 0.455529 0.059 Uiso 1 1 calc R . . . .
H16B H 0.706788 0.433142 0.407919 0.059 Uiso 1 1 calc R . . . .
C17 C 0.6153(4) 0.3713(3) 0.3845(3) 0.0509(16) Uani 1 1 d . . . . .
H17A H 0.646557 0.345192 0.366624 0.061 Uiso 1 1 calc R . . . .
H17B H 0.585428 0.346992 0.404973 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5969(4) 0.4269(2) 0.2628(2) 0.0361(13) Uani 1 1 d . . . . .
H18 H 0.578784 0.388694 0.250945 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6270(3) 0.4614(2) 0.2241(2) 0.0287(11) Uani 1 1 d . . . . .
C20 C 0.6537(4) 0.4330(2) 0.1805(2) 0.0386(13) Uani 1 1 d . . . . .
C21 C 0.6476(5) 0.3720(3) 0.1713(3) 0.0596(19) Uani 1 1 d . . . . .
H21 H 0.622929 0.348591 0.193512 0.072 Uiso 1 1 calc R . . . .
C22 C 0.6771(6) 0.3472(4) 0.1306(4) 0.083(3) Uani 1 1 d . . . . .
H22 H 0.673324 0.306500 0.125386 0.100 Uiso 1 1 calc R . . . .
C23 C 0.7119(5) 0.3797(4) 0.0971(3) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.731950 0.361153 0.069302 0.088 Uiso 1 1 calc R . . . .
C24 C 0.7181(4) 0.4385(3) 0.1032(3) 0.0545(18) Uani 1 1 d . . . . .
H24 H 0.742118 0.460696 0.079661 0.065 Uiso 1 1 calc R . . . .
C25 C 0.6885(3) 0.4659(3) 0.1447(2) 0.0386(13) Uani 1 1 d . . . . .
C26 C 0.6933(3) 0.5265(2) 0.1517(2) 0.0382(13) Uani 1 1 d . . . . .
H26 H 0.715727 0.548972 0.127488 0.046 Uiso 1 1 calc R . . . .
C27 C 0.6668(3) 0.5533(2) 0.1922(2) 0.0331(12) Uani 1 1 d . . . . .
H27 H 0.671284 0.594190 0.195800 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6325(3) 0.5221(2) 0.2293(2) 0.0242(10) Uani 1 1 d . . . . .
C29 C 0.2059(5) 0.6689(4) 0.2065(4) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.249033 0.650149 0.192916 0.087 Uiso 0.488(17) 1 calc R . . A 1
H29B H 0.179323 0.638362 0.223084 0.087 Uiso 0.488(17) 1 calc R . . A 1
H29C H 0.187323 0.691125 0.169774 0.087 Uiso 0.512(17) 1 calc R . . A 2
H29D H 0.249332 0.641604 0.203160 0.087 Uiso 0.512(17) 1 calc R . . A 2
C30 C 0.1505(12) 0.6909(8) 0.1627(8) 0.095(8) Uani 0.488(17) 1 d . . . A 1
H30A H 0.118266 0.719784 0.175971 0.142 Uiso 0.488(17) 1 calc GR . . A 1
H30B H 0.112963 0.660408 0.141215 0.142 Uiso 0.488(17) 1 calc DGR . . A 1
H30C H 0.177816 0.709396 0.137239 0.142 Uiso 0.488(17) 1 calc GR . . A 1
Eu1 Eu 0.500000 0.62560(2) 0.250000 0.01981(10) Uani 1 2 d S T P B .
N1 N 0.3974(3) 0.80940(18) 0.2481(2) 0.0389(11) Uani 1 1 d . . . . .
N2 N 0.3668(3) 0.76710(19) 0.3585(2) 0.0338(10) Uani 1 1 d . . . . .
N3 N 0.6069(3) 0.49578(19) 0.43056(18) 0.0360(10) Uani 1 1 d . . . . .
N4 N 0.5929(3) 0.44417(18) 0.31202(18) 0.0356(10) Uani 1 1 d . . . . .
N5 N 0.7930(3) 0.5291(2) 0.3752(2) 0.0510(14) Uani 1 1 d . . . . .
O1 O 0.3907(2) 0.69725(13) 0.20730(14) 0.0271(7) Uani 1 1 d . . . . .
O2 O 0.4244(3) 0.85598(16) 0.2884(2) 0.0529(12) Uani 1 1 d . . . . .
O3 O 0.3301(3) 0.81993(16) 0.36688(17) 0.0434(10) Uani 1 1 d . . . . .
O4 O 0.4449(2) 0.67332(14) 0.31797(13) 0.0247(7) Uani 1 1 d . . . . .
O5 O 0.5354(2) 0.58130(14) 0.34486(13) 0.0254(7) Uani 1 1 d . . . . .
O6 O 0.6424(3) 0.44560(17) 0.46181(16) 0.0480(11) Uani 1 1 d . . . . .
O7 O 0.5547(3) 0.40247(17) 0.33919(17) 0.0466(10) Uani 1 1 d . . . . .
O8 O 0.6058(2) 0.55184(14) 0.26671(14) 0.0265(7) Uani 1 1 d . . . . .
O9 O 0.7745(3) 0.48616(19) 0.3438(2) 0.0614(13) Uani 1 1 d . . . . .
O10 O 0.8659(3) 0.5466(3) 0.3923(3) 0.097(2) Uani 1 1 d . . . . .
O11 O 0.7375(2) 0.55514(18) 0.38899(18) 0.0455(10) Uani 1 1 d . . . . .
O12 O 0.2468(2) 0.70928(18) 0.25207(18) 0.0463(10) Uani 1 1 d . . . . .
H12 H 0.211736 0.721803 0.267020 0.069 Uiso 1 1 d R . . B .
Zn1 Zn 0.36715(4) 0.73409(2) 0.27729(2) 0.02713(14) Uani 1 1 d . . . B 2
Zn2 Zn 0.62183(4) 0.52217(2) 0.34985(2) 0.02798(15) Uani 1 1 d . . . C 2
C31 C 0.3914(4) 0.8048(3) 0.0954(3) 0.0534(17) Uani 1 1 d . U . . .
C32 C 0.3673(4) 0.7680(3) 0.0459(3) 0.0565(17) Uani 1 1 d . U . . .
C33 C 0.3677(6) 0.7888(4) -0.0087(4) 0.088(3) Uani 1 1 d . U . . .
H33 H 0.350910 0.764074 -0.041602 0.105 Uiso 1 1 calc R . . . .
C34 C 0.4146(6) 0.8608(3) 0.0864(4) 0.089(3) Uani 1 1 d . U . . .
H34 H 0.429968 0.886839 0.118297 0.107 Uiso 1 1 calc R . . . .
C35 C 0.4161(9) 0.8797(4) 0.0335(5) 0.126(4) Uani 1 1 d . U . . .
H35 H 0.433998 0.917980 0.029445 0.152 Uiso 1 1 calc R . . . .
C36 C 0.3915(8) 0.8433(5) -0.0145(5) 0.125(4) Uani 1 1 d . U . . .
H36 H 0.391633 0.856820 -0.051367 0.150 Uiso 1 1 calc DR . . . .
Cl1 Cl 0.2281(3) 0.7520(2) 0.47675(18) 0.0861(13) Uani 0.5 1 d . . . D 1
Cl2 Cl 0.2228(4) 0.6515(3) 0.4091(3) 0.115(2) Uani 0.5 1 d . . . D 1
Cl3 Cl 0.0793(5) 0.6869(5) 0.4438(5) 0.189(5) Uani 0.5 1 d . . . D 1
Cl4 Cl 0.0737(10) 0.6496(5) 0.4666(7) 0.107(4) Uani 0.25 1 d . U . E 2
C38 C 0.1606(13) 0.7085(9) 0.4234(8) 0.095(6) Uani 0.5 1 d . . . D 1
H38 H 0.138397 0.732082 0.387196 0.114 Uiso 0.5 1 calc R . . D 1
O14 O 0.1416(3) 0.7518(3) 0.3016(3) 0.092(2) Uani 1 1 d . U . . .
H14 H 0.098638 0.771381 0.285033 0.138 Uiso 0.5 1 d R . . F 2
Cl6 Cl 0.0837(8) 0.5458(4) 0.4111(5) 0.108(4) Uani 0.25 1 d . U . E 2
Cl5 Cl 0.0810(6) 0.5431(5) 0.5238(4) 0.099(3) Uani 0.25 1 d . U . E 2
C42 C 0.0540(19) 0.5749(13) 0.4615(12) 0.062(7) Uani 0.25 1 d . U . E 2
H42 H -0.008341 0.571765 0.446949 0.074 Uiso 0.25 1 calc R . . E 2
C30A C 0.1398(12) 0.6366(8) 0.2085(9) 0.100(8) Uani 0.512(17) 1 d . . . A 2
H30D H 0.092235 0.662024 0.205844 0.150 Uiso 0.512(17) 1 calc GR . . A 2
H30E H 0.154907 0.615187 0.245202 0.150 Uiso 0.512(17) 1 calc GR . . A 2
H30F H 0.124382 0.609344 0.175952 0.150 Uiso 0.512(17) 1 calc GR . . A 2
N6 N 0.0654(8) 0.7641(6) 0.2726(7) 0.074(3) Uani 0.5 1 d . U . G 1
O19 O 0.0154(8) 0.7590(7) 0.3018(8) 0.115(4) Uani 0.5 1 d . U . G 1
O18 O 0.0348(11) 0.7761(8) 0.2264(8) 0.134(5) Uani 0.5 1 d . U . G 1
C45 C 0.1260(18) 0.7101(15) 0.3460(13) 0.178(12) Uani 0.5 1 d D U . G 2
H45A H 0.105987 0.732372 0.373801 0.213 Uiso 0.5 1 calc R . . G 2
H45B H 0.081433 0.682562 0.325633 0.213 Uiso 0.5 1 calc R . . G 2
Cl8 Cl 0.0912(8) 0.5147(5) 0.2674(5) 0.088(3) Uani 0.25 1 d . U . H -1
Cl7 Cl -0.0029(5) 0.6085(3) 0.2068(5) 0.080(3) Uani 0.25 1 d . U . H -1
Cl9 Cl -0.0733(7) 0.4949(5) 0.2031(8) 0.119(5) Uani 0.25 1 d . U . H -1
C46 C 0.016(2) 0.5275(12) 0.2153(14) 0.071(8) Uani 0.25 1 d . U . H -1
H46 H 0.033722 0.516568 0.181340 0.085 Uiso 0.25 1 calc R . . H -1
C47 C 0.202(2) 0.6775(19) 0.379(2) 0.27(3) Uani 0.5 1 d D U . G 2
H47A H 0.221889 0.662499 0.347773 0.405 Uiso 0.5 1 d R . . G 2
H47B H 0.182269 0.645329 0.397173 0.405 Uiso 0.5 1 d R . . G 2
H47C H 0.247129 0.697819 0.407513 0.405 Uiso 0.5 1 d R . . G 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
C1 C2 1.408(7) . ?
C1 C4 1.405(7) . ?
C1 O1 1.337(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(7) . ?
C3 H3 0.9500 . ?
C3 C32 1.403(10) . ?
C4 C5 1.433(8) . ?
C4 C31 1.453(8) . ?
C5 H5 0.9500 . ?
C5 N1 1.273(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.485(8) . ?
C6 O2 1.455(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 O3 1.428(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.455(7) . ?
C8 N2 1.274(7) . ?
C9 C10 1.410(7) . ?
C9 C14 1.401(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(7) . ?
C12 C13 1.395(7) . ?
C12 C15 1.445(7) . ?
C13 C14 1.415(7) . ?
C13 O5 1.334(5) . ?
C14 O4 1.343(6) . ?
C15 H15 0.9500 . ?
C15 N3 1.277(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(9) . ?
C16 O6 1.422(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 O7 1.434(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.444(7) . ?
C18 N4 1.284(7) . ?
C19 C20 1.436(7) . ?
C19 C28 1.410(6) . ?
C20 C21 1.426(8) . ?
C20 C25 1.418(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(8) . ?
C25 C26 1.411(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.356(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.417(7) . ?
C28 O8 1.329(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.277(16) . ?
C29 O12 1.445(8) . ?
C29 C30A 1.358(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Eu1 O1 2.450(3) 2_655 ?
Eu1 O1 2.450(3) . ?
Eu1 O4 2.408(3) . ?
Eu1 O4 2.408(3) 2_655 ?
Eu1 O5 2.417(3) . ?
Eu1 O5 2.417(3) 2_655 ?
Eu1 O8 2.409(3) . ?
Eu1 O8 2.409(3) 2_655 ?
N1 O2 1.430(6) . ?
N1 Zn1 2.009(4) . ?
N2 O3 1.415(5) . ?
N2 Zn1 2.119(4) . ?
N3 O6 1.412(5) . ?
N3 Zn2 2.145(4) . ?
N4 O7 1.433(5) . ?
N4 Zn2 2.014(4) . ?
N5 O9 1.232(6) . ?
N5 O10 1.234(7) . ?
N5 O11 1.247(6) . ?
O1 Zn1 2.052(3) . ?
O4 Zn1 1.961(3) . ?
O5 Zn2 1.976(3) . ?
O8 Zn2 2.068(3) . ?
O11 Zn2 2.027(4) . ?
O12 H12 0.8398 . ?
O12 Zn1 2.008(4) . ?
C31 C32 1.424(10) . ?
C31 C34 1.389(9) . ?
C32 C33 1.413(9) . ?
C33 H33 0.9500 . ?
C33 C36 1.344(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(16) . ?
C36 H36 0.9500 . ?
Cl1 Cl1 1.139(9) 7_566 ?
Cl1 C38 1.75(2) . ?
Cl2 C38 1.787(18) . ?
Cl3 C38 1.68(2) . ?
Cl4 C42 1.76(3) . ?
C38 H38 1.0000 . ?
O14 H14 0.8402 . ?
O14 N6 1.285(15) . ?
O14 C45 1.53(3) . ?
Cl6 C42 1.61(3) . ?
Cl5 C42 1.61(3) . ?
C42 H42 1.0000 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
N6 O19 1.270(18) . ?
N6 O18 1.720(19) 2 ?
N6 O18 1.111(19) . ?
O19 O18 0.987(17) 2 ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C47 1.476(10) . ?
Cl8 C46 1.51(3) . ?
Cl7 C46 1.90(3) . ?
Cl9 C46 1.62(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9801 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

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
C4 C1 C2 119.8(5) . . ?
O1 C1 C2 118.1(4) . . ?
O1 C1 C4 122.1(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C32 121.9(6) . . ?
C32 C3 H3 119.1 . . ?
C1 C4 C5 122.4(5) . . ?
C1 C4 C31 118.3(5) . . ?
C5 C4 C31 119.2(5) . . ?
C4 C5 H5 117.3 . . ?
N1 C5 C4 125.3(5) . . ?
N1 C5 H5 117.3 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
O2 C6 H6A 108.6 . . ?
O2 C6 H6B 108.6 . . ?
O2 C6 C7 114.7(5) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O3 C7 C6 113.8(6) . . ?
O3 C7 H7A 108.8 . . ?
O3 C7 H7B 108.8 . . ?
C9 C8 H8 116.6 . . ?
N2 C8 H8 116.6 . . ?
N2 C8 C9 126.8(5) . . ?
C10 C9 C8 116.8(5) . . ?
C14 C9 C8 124.3(5) . . ?
C14 C9 C10 118.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C15 116.9(5) . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 C15 124.5(5) . . ?
C12 C13 C14 120.0(4) . . ?
O5 C13 C12 124.3(4) . . ?
O5 C13 C14 115.7(4) . . ?
C9 C14 C13 120.3(4) . . ?
O4 C14 C9 123.8(5) . . ?
O4 C14 C13 115.8(4) . . ?
C12 C15 H15 117.1 . . ?
N3 C15 C12 125.7(5) . . ?
N3 C15 H15 117.1 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
O6 C16 H16A 108.4 . . ?
O6 C16 H16B 108.4 . . ?
O6 C16 C17 115.6(6) . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O7 C17 C16 114.6(5) . . ?
O7 C17 H17A 108.6 . . ?
O7 C17 H17B 108.6 . . ?
C19 C18 H18 117.6 . . ?
N4 C18 H18 117.6 . . ?
N4 C18 C19 124.8(5) . . ?
C20 C19 C18 119.1(5) . . ?
C28 C19 C18 121.2(4) . . ?
C28 C19 C20 119.7(5) . . ?
C21 C20 C19 123.0(6) . . ?
C25 C20 C19 119.7(5) . . ?
C25 C20 C21 117.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 120.5(6) . . ?
C26 C25 C20 118.7(5) . . ?
C26 C25 C24 120.8(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(5) . . ?
C28 C27 H27 119.1 . . ?
C19 C28 C27 118.7(4) . . ?
O8 C28 C19 123.4(4) . . ?
O8 C28 C27 117.9(4) . . ?
H29A C29 H29B 107.5 . . ?
H29C C29 H29D 106.7 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C30 C29 O12 115.1(11) . . ?
O12 C29 H29A 108.5 . . ?
O12 C29 H29B 108.5 . . ?
O12 C29 H29C 106.9 . . ?
O12 C29 H29D 106.9 . . ?
C30A C29 H29C 106.9 . . ?
C30A C29 H29D 106.9 . . ?
C30A C29 O12 121.7(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 Eu1 O1 94.84(16) 2_655 . ?
O1 Eu1 Zn1 33.86(7) 2_655 2_655 ?
O1 Eu1 Zn1 83.00(8) . 2_655 ?
O1 Eu1 Zn1 83.00(8) 2_655 . ?
O1 Eu1 Zn1 33.86(7) . . ?
O1 Eu1 Zn2 159.51(7) . . ?
O1 Eu1 Zn2 88.50(8) 2_655 . ?
O1 Eu1 Zn2 159.51(7) 2_655 2_655 ?
O1 Eu1 Zn2 88.50(8) . 2_655 ?
O4 Eu1 O1 64.93(11) 2_655 2_655 ?
O4 Eu1 O1 78.64(11) 2_655 . ?
O4 Eu1 O1 78.64(11) . 2_655 ?
O4 Eu1 O1 64.93(11) . . ?
O4 Eu1 O4 125.40(15) 2_655 . ?
O4 Eu1 O5 64.64(11) 2_655 2_655 ?
O4 Eu1 O5 144.82(11) . 2_655 ?
O4 Eu1 O5 144.82(11) 2_655 . ?
O4 Eu1 O5 64.64(11) . . ?
O4 Eu1 O8 90.70(11) 2_655 . ?
O4 Eu1 O8 90.70(11) . 2_655 ?
O4 Eu1 O8 129.62(11) . . ?
O4 Eu1 O8 129.62(11) 2_655 2_655 ?
O4 Eu1 Zn1 31.31(8) . . ?
O4 Eu1 Zn1 31.31(8) 2_655 2_655 ?
O4 Eu1 Zn1 102.05(8) . 2_655 ?
O4 Eu1 Zn1 102.06(8) 2_655 . ?
O4 Eu1 Zn2 96.12(8) 2_655 2_655 ?
O4 Eu1 Zn2 96.12(8) . . ?
O4 Eu1 Zn2 120.71(8) . 2_655 ?
O4 Eu1 Zn2 120.71(8) 2_655 . ?
O5 Eu1 O1 87.74(11) 2_655 . ?
O5 Eu1 O1 127.84(10) . . ?
O5 Eu1 O1 127.84(10) 2_655 2_655 ?
O5 Eu1 O1 87.74(11) . 2_655 ?
O5 Eu1 O5 129.80(15) . 2_655 ?
O5 Eu1 Zn1 119.87(8) 2_655 . ?
O5 Eu1 Zn1 95.68(7) 2_655 2_655 ?
O5 Eu1 Zn1 95.68(7) . . ?
O5 Eu1 Zn1 119.87(8) . 2_655 ?
O5 Eu1 Zn2 31.95(7) . . ?
O5 Eu1 Zn2 106.12(8) . 2_655 ?
O5 Eu1 Zn2 106.12(8) 2_655 . ?
O5 Eu1 Zn2 31.95(7) 2_655 2_655 ?
O8 Eu1 O1 165.44(10) 2_655 2_655 ?
O8 Eu1 O1 89.49(11) . 2_655 ?
O8 Eu1 O1 89.48(11) 2_655 . ?
O8 Eu1 O1 165.44(10) . . ?
O8 Eu1 O5 66.13(10) . . ?
O8 Eu1 O5 78.67(11) 2_655 . ?
O8 Eu1 O5 66.13(10) 2_655 2_655 ?
O8 Eu1 O5 78.67(11) . 2_655 ?
O8 Eu1 O8 89.76(16) 2_655 . ?
O8 Eu1 Zn1 93.08(8) 2_655 . ?
O8 Eu1 Zn1 93.08(8) . 2_655 ?
O8 Eu1 Zn1 160.66(7) . . ?
O8 Eu1 Zn1 160.66(7) 2_655 2_655 ?
O8 Eu1 Zn2 82.74(8) . 2_655 ?
O8 Eu1 Zn2 34.18(7) . . ?
O8 Eu1 Zn2 34.18(7) 2_655 2_655 ?
O8 Eu1 Zn2 82.74(8) 2_655 . ?
Zn1 Eu1 Zn1 90.548(19) 2_655 . ?
Zn2 Eu1 Zn1 109.863(14) 2_655 . ?
Zn2 Eu1 Zn1 127.396(13) . . ?
Zn2 Eu1 Zn2 95.42(2) 2_655 . ?
C5 N1 O2 111.3(4) . . ?
C5 N1 Zn1 129.8(4) . . ?
O2 N1 Zn1 118.2(3) . . ?
C8 N2 O3 110.4(4) . . ?
C8 N2 Zn1 124.4(3) . . ?
O3 N2 Zn1 125.3(3) . . ?
C15 N3 O6 109.8(4) . . ?
C15 N3 Zn2 124.5(4) . . ?
O6 N3 Zn2 124.9(3) . . ?
C18 N4 O7 112.7(4) . . ?
C18 N4 Zn2 128.8(4) . . ?
O7 N4 Zn2 118.2(3) . . ?
O9 N5 O10 120.1(6) . . ?
O9 N5 O11 119.5(5) . . ?
O10 N5 O11 120.4(5) . . ?
C1 O1 Eu1 125.6(3) . . ?
C1 O1 Zn1 124.3(3) . . ?
Zn1 O1 Eu1 104.45(13) . . ?
N1 O2 C6 111.2(5) . . ?
N2 O3 C7 111.8(4) . . ?
C14 O4 Eu1 121.6(3) . . ?
C14 O4 Zn1 129.2(3) . . ?
Zn1 O4 Eu1 109.04(13) . . ?
C13 O5 Eu1 121.9(3) . . ?
C13 O5 Zn2 128.8(3) . . ?
Zn2 O5 Eu1 107.71(13) . . ?
N3 O6 C16 111.5(4) . . ?
N4 O7 C17 112.2(4) . . ?
C28 O8 Eu1 130.3(3) . . ?
C28 O8 Zn2 121.9(3) . . ?
Zn2 O8 Eu1 104.96(13) . . ?
N5 O11 Zn2 112.7(3) . . ?
C29 O12 H12 108.9 . . ?
C29 O12 Zn1 127.4(4) . . ?
Zn1 O12 H12 123.7 . . ?
N1 Zn1 N2 95.38(18) . . ?
N1 Zn1 O1 85.89(15) . . ?
O1 Zn1 N2 168.88(16) . . ?
O4 Zn1 N1 126.51(17) . . ?
O4 Zn1 N2 89.42(15) . . ?
O4 Zn1 O1 81.02(13) . . ?
O4 Zn1 O12 113.41(16) . . ?
O12 Zn1 N1 119.15(19) . . ?
O12 Zn1 N2 94.77(16) . . ?
O12 Zn1 O1 94.23(15) . . ?
N4 Zn2 N3 94.58(17) . . ?
N4 Zn2 O8 85.11(15) . . ?
N4 Zn2 O11 127.47(18) . . ?
O5 Zn2 N3 87.29(15) . . ?
O5 Zn2 N4 121.73(17) . . ?
O5 Zn2 O8 81.20(12) . . ?
O5 Zn2 O11 110.48(15) . . ?
O8 Zn2 N3 166.19(16) . . ?
O11 Zn2 N3 93.17(18) . . ?
O11 Zn2 O8 97.98(16) . . ?
C32 C31 C4 119.6(5) . . ?
C34 C31 C4 124.0(7) . . ?
C34 C31 C32 116.4(6) . . ?
C3 C32 C31 118.6(5) . . ?
C3 C32 C33 121.3(8) . . ?
C33 C32 C31 120.1(7) . . ?
C32 C33 H33 119.7 . . ?
C36 C33 C32 120.7(10) . . ?
C36 C33 H33 119.7 . . ?
C31 C34 H34 118.8 . . ?
C35 C34 C31 122.5(10) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(9) . . ?
C36 C35 H35 119.9 . . ?
C33 C36 C35 120.0(8) . . ?
C33 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
Cl1 Cl1 C38 138.8(9) 7_566 . ?
Cl1 C38 Cl2 106.6(11) . . ?
Cl1 C38 H38 108.1 . . ?
Cl2 C38 H38 108.1 . . ?
Cl3 C38 Cl1 110.6(9) . . ?
Cl3 C38 Cl2 115.1(13) . . ?
Cl3 C38 H38 108.1 . . ?
C45 O14 H14 111.1 . . ?
Cl4 C42 H42 104.4 . . ?
Cl6 C42 Cl4 111.5(15) . . ?
Cl6 C42 H42 104.4 . . ?
Cl5 C42 Cl4 113.1(17) . . ?
Cl5 C42 Cl6 117(2) . . ?
Cl5 C42 H42 104.4 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O14 N6 O18 147.6(16) . 2 ?
O19 N6 O14 113.6(17) . . ?
O19 N6 O18 34.6(9) . 2 ?
O18 N6 O14 132.0(18) . . ?
O18 N6 O19 114.3(16) . . ?
O18 N6 O18 80.3(16) . 2 ?
O18 O19 N6 99(2) 2 . ?
N6 O18 N6 95.0(14) . 2 ?
O19 O18 N6 46.9(14) 2 2 ?
O19 O18 N6 128(2) 2 . ?
O14 C45 H45A 109.1 . . ?
O14 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C47 C45 O14 113(2) . . ?
C47 C45 H45A 109.1 . . ?
C47 C45 H45B 109.1 . . ?
Cl8 C46 Cl7 110.4(17) . . ?
Cl8 C46 Cl9 123(2) . . ?
Cl8 C46 H46 104.0 . . ?
Cl7 C46 H46 104.0 . . ?
Cl9 C46 Cl7 109.2(17) . . ?
Cl9 C46 H46 104.0 . . ?
C45 C47 H47A 103.1 . . ?
C45 C47 H47B 106.0 . . ?
C45 C47 H47C 118.9 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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
C1 C2 C3 C32 -0.5(9) . . . . ?
C1 C4 C5 N1 -9.4(9) . . . . ?
C1 C4 C31 C32 5.7(9) . . . . ?
C1 C4 C31 C34 -172.8(7) . . . . ?
C2 C1 C4 C5 167.3(5) . . . . ?
C2 C1 C4 C31 -10.9(8) . . . . ?
C2 C1 O1 Eu1 68.2(5) . . . . ?
C2 C1 O1 Zn1 -142.4(4) . . . . ?
C2 C3 C32 C31 -4.8(10) . . . . ?
C2 C3 C32 C33 175.8(6) . . . . ?
C3 C32 C33 C36 180.0(9) . . . . ?
C4 C1 C2 C3 8.6(8) . . . . ?
C4 C1 O1 Eu1 -111.1(4) . . . . ?
C4 C1 O1 Zn1 38.4(6) . . . . ?
C4 C5 N1 O2 174.8(5) . . . . ?
C4 C5 N1 Zn1 4.5(9) . . . . ?
C4 C31 C32 C3 2.1(9) . . . . ?
C4 C31 C32 C33 -178.6(6) . . . . ?
C4 C31 C34 C35 177.2(9) . . . . ?
C5 C4 C31 C32 -172.6(6) . . . . ?
C5 C4 C31 C34 8.9(10) . . . . ?
C5 N1 O2 C6 105.6(6) . . . . ?
C6 C7 O3 N2 -85.6(5) . . . . ?
C7 C6 O2 N1 55.1(8) . . . . ?
C8 C9 C10 C11 -177.9(5) . . . . ?
C8 C9 C14 C13 175.5(5) . . . . ?
C8 C9 C14 O4 -3.7(8) . . . . ?
C8 N2 O3 C7 179.4(5) . . . . ?
C9 C8 N2 O3 179.6(5) . . . . ?
C9 C8 N2 Zn1 0.0(8) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C9 C14 O4 Eu1 172.2(4) . . . . ?
C9 C14 O4 Zn1 -11.5(7) . . . . ?
C10 C9 C14 C13 -2.8(8) . . . . ?
C10 C9 C14 O4 178.0(5) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C10 C11 C12 C15 -178.5(5) . . . . ?
C11 C12 C13 C14 -2.9(7) . . . . ?
C11 C12 C13 O5 176.0(5) . . . . ?
C11 C12 C15 N3 -174.7(6) . . . . ?
C12 C13 C14 C9 4.0(7) . . . . ?
C12 C13 C14 O4 -176.7(4) . . . . ?
C12 C13 O5 Eu1 -178.7(4) . . . . ?
C12 C13 O5 Zn2 -15.1(7) . . . . ?
C12 C15 N3 O6 -178.6(5) . . . . ?
C12 C15 N3 Zn2 10.7(8) . . . . ?
C13 C12 C15 N3 6.1(9) . . . . ?
C13 C14 O4 Eu1 -7.0(6) . . . . ?
C13 C14 O4 Zn1 169.3(3) . . . . ?
C14 C9 C10 C11 0.6(8) . . . . ?
C14 C13 O5 Eu1 0.3(5) . . . . ?
C14 C13 O5 Zn2 163.9(3) . . . . ?
C15 C12 C13 C14 176.2(5) . . . . ?
C15 C12 C13 O5 -4.8(8) . . . . ?
C15 N3 O6 C16 178.8(5) . . . . ?
C16 C17 O7 N4 51.1(7) . . . . ?
C17 C16 O6 N3 -80.1(6) . . . . ?
C18 C19 C20 C21 3.7(8) . . . . ?
C18 C19 C20 C25 -175.9(5) . . . . ?
C18 C19 C28 C27 176.6(5) . . . . ?
C18 C19 C28 O8 -4.6(8) . . . . ?
C18 N4 O7 C17 101.9(5) . . . . ?
C19 C18 N4 O7 175.7(5) . . . . ?
C19 C18 N4 Zn2 2.1(8) . . . . ?
C19 C20 C21 C22 -177.5(7) . . . . ?
C19 C20 C25 C24 177.5(5) . . . . ?
C19 C20 C25 C26 -2.1(8) . . . . ?
C19 C28 O8 Eu1 -119.2(4) . . . . ?
C19 C28 O8 Zn2 39.0(6) . . . . ?
C20 C19 C28 C27 -1.9(7) . . . . ?
C20 C19 C28 O8 177.0(5) . . . . ?
C20 C21 C22 C23 -1.0(13) . . . . ?
C20 C25 C26 C27 1.0(8) . . . . ?
C21 C20 C25 C24 -2.0(8) . . . . ?
C21 C20 C25 C26 178.3(6) . . . . ?
C21 C22 C23 C24 -0.2(14) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C20 0.9(9) . . . . ?
C23 C24 C25 C26 -179.4(6) . . . . ?
C24 C25 C26 C27 -178.6(5) . . . . ?
C25 C20 C21 C22 2.1(10) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C19 0.8(8) . . . . ?
C26 C27 C28 O8 -178.2(5) . . . . ?
C27 C28 O8 Eu1 59.7(6) . . . . ?
C27 C28 O8 Zn2 -142.1(4) . . . . ?
C28 C19 C20 C21 -177.8(6) . . . . ?
C28 C19 C20 C25 2.6(8) . . . . ?
N2 C8 C9 C10 -172.3(5) . . . . ?
N2 C8 C9 C14 9.4(9) . . . . ?
N4 C18 C19 C20 160.2(5) . . . . ?
N4 C18 C19 C28 -18.3(8) . . . . ?
O1 C1 C2 C3 -170.7(5) . . . . ?
O1 C1 C4 C5 -13.4(8) . . . . ?
O1 C1 C4 C31 168.3(5) . . . . ?
O2 C6 C7 O3 59.2(7) . . . . ?
O5 C13 C14 C9 -175.0(4) . . . . ?
O5 C13 C14 O4 4.3(6) . . . . ?
O6 C16 C17 O7 63.5(7) . . . . ?
O9 N5 O11 Zn2 -4.1(7) . . . . ?
O10 N5 O11 Zn2 174.8(6) . . . . ?
Zn1 N1 O2 C6 -82.8(5) . . . . ?
Zn1 N2 O3 C7 -1.1(6) . . . . ?
Zn2 N3 O6 C16 -10.5(6) . . . . ?
Zn2 N4 O7 C17 -83.8(5) . . . . ?
C31 C4 C5 N1 168.8(6) . . . . ?
C31 C32 C33 C36 0.7(13) . . . . ?
C31 C34 C35 C36 1.9(18) . . . . ?
C32 C31 C34 C35 -1.3(13) . . . . ?
C32 C33 C36 C35 -0.1(17) . . . . ?
C34 C31 C32 C3 -179.4(7) . . . . ?
C34 C31 C32 C33 0.0(10) . . . . ?
C34 C35 C36 C33 -1.2(19) . . . . ?
Cl1 Cl1 C38 Cl2 -59.6(17) 7_566 . . . ?
Cl1 Cl1 C38 Cl3 66.2(18) 7_566 . . . ?
O14 N6 O19 O18 171.5(18) . . . 2 ?
O14 N6 O18 N6 164.7(11) . . . 2 ?
O14 N6 O18 O19 128(2) . . . 2 ?
C30A C29 O12 Zn1 150.9(12) . . . . ?
O19 N6 O18 N6 -12(2) . . . 2 ?
O19 N6 O18 O19 -48(3) . . . 2 ?
O18 N6 O19 O18 -11(2) . . . 2 ?
O18 N6 O18 N6 -18.2(15) 2 . . 2 ?
O18 N6 O18 O19 -54(3) 2 . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tb
_database_code_depnum_ccdc_archive 'CCDC 1875823'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 N10 O24 Tb Zn4, N O3, C2 H6 O'
_chemical_formula_sum            'C74 H70 N11 O28 Tb Zn4'
_chemical_formula_weight         1981.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.542(3)
_cell_length_b                   28.886(7)
_cell_length_c                   19.183(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.675(4)
_cell_angle_gamma                90
_cell_volume                     7453(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4188
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33737
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.280
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9450
_reflns_number_total             12830
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         12830
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1345P)²+159.0645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O26-H26
 0.87 with sigma of 0.01
 C74-C69 = C74A-C69A
 1.5 with sigma of 0.02
 O27-H27A
 0.87 with sigma of 0.01
 C69-O27 = O27-C69A
 1.4 with sigma of 0.02
 H62_$1-H69D
 2.2 with sigma of 0.02
 O27-C74A
 2.4 with sigma of 0.02
 C71-H26
 1.955149 with sigma of 0.02
 Zn4-H26
 2.649447 with sigma of 0.02
 C69-H27A
 2.060785 with sigma of 0.02
 Zn3-H27A
 2.661609 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C69A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C69, O27, C74, C69A, C74A, Zn3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
6.a Riding coordinates:
 O27(H27A)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C46(H46A,
 H46B), C47(H47A,H47B), C56(H56A,H56B), C57(H57A,H57B), C69(H69A,H69B),
 C71(H71A,H71B), C72(H72A,H72B), C69A(H69C,H69D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C16(H16),
 C17(H17), C21(H21), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
 C45(H45), C48(H48), C50(H50), C51(H51), C55(H55), C58(H58), C61(H61), C62(H62),
  C63(H63), C64(H64), C66(H66), C67(H67)
6.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C74A(H74D,H74E,
 H74F)
6.e Idealised tetrahedral OH refined as rotating group:
 O28(H28A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1769(9) 0.3152(4) 0.7987(6) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.1569(9) 0.3298(4) 0.8668(7) 0.026(3) Uani 1 1 d . . . . .
H2 H 0.191656 0.355538 0.888685 0.032 Uiso 1 1 calc R . . . .
C3 C 0.0888(11) 0.3073(5) 0.9000(7) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.072424 0.318972 0.943464 0.040 Uiso 1 1 calc R . . . .
C4 C 0.0409(9) 0.2665(5) 0.8720(7) 0.031(3) Uani 1 1 d . . . . .
C5 C -0.0309(10) 0.2446(5) 0.9064(7) 0.036(3) Uani 1 1 d . . . . .
H5 H -0.050260 0.257710 0.948085 0.043 Uiso 1 1 calc R . . . .
C6 C -0.0742(13) 0.2040(7) 0.8806(8) 0.053(5) Uani 1 1 d . . . . .
H6 H -0.121496 0.188877 0.905555 0.064 Uiso 1 1 calc R . . . .
C7 C -0.0498(13) 0.1852(7) 0.8190(9) 0.059(5) Uani 1 1 d . . . . .
H7 H -0.080439 0.157345 0.801138 0.070 Uiso 1 1 calc R . . . .
C8 C 0.0210(11) 0.2077(6) 0.7827(8) 0.043(4) Uani 1 1 d . . . . .
H8 H 0.038226 0.194437 0.740376 0.052 Uiso 1 1 calc R . . . .
C9 C 0.0677(10) 0.2498(5) 0.8077(7) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.1375(9) 0.2745(4) 0.7720(7) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.1643(9) 0.2560(4) 0.7070(6) 0.023(3) Uani 1 1 d . . . . .
H11 H 0.121610 0.233287 0.684010 0.028 Uiso 1 1 calc R . . . .
C12 C 0.3168(10) 0.2099(5) 0.6125(8) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.318191 0.197513 0.564484 0.044 Uiso 1 1 calc R . . . .
H12B H 0.297371 0.184253 0.642404 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4218(11) 0.2265(5) 0.6409(9) 0.039(4) Uani 1 1 d . . . . .
H13A H 0.421406 0.237276 0.689820 0.047 Uiso 1 1 calc R . . . .
H13B H 0.468570 0.200101 0.641408 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4787(9) 0.3379(5) 0.5937(9) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.523727 0.327508 0.562559 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4714(9) 0.3874(5) 0.6038(6) 0.026(3) Uani 1 1 d . . . . .
C16 C 0.5380(11) 0.4154(5) 0.5717(8) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.587453 0.401294 0.547478 0.046 Uiso 1 1 calc R . . . .
C17 C 0.5329(10) 0.4620(5) 0.5746(7) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.581237 0.480111 0.554875 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4561(9) 0.4845(5) 0.6067(7) 0.028(3) Uani 1 1 d . . . . .
C19 C 0.3907(8) 0.4579(4) 0.6393(6) 0.021(3) Uani 1 1 d . . . . .
C20 C 0.3990(8) 0.4094(5) 0.6399(6) 0.023(3) Uani 1 1 d . . . . .
C21 C 0.4540(9) 0.5347(5) 0.6043(6) 0.024(3) Uani 1 1 d . . . . .
H21 H 0.508377 0.549395 0.586116 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3386(10) 0.6400(4) 0.6295(7) 0.031(3) Uani 1 1 d . . . . .
H22A H 0.272165 0.625261 0.621751 0.037 Uiso 1 1 calc R . . . .
H22B H 0.337027 0.667961 0.599601 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3593(10) 0.6541(4) 0.7050(6) 0.027(3) Uani 1 1 d . . . . .
H23A H 0.421554 0.672356 0.710674 0.032 Uiso 1 1 calc R . . . .
H23B H 0.305024 0.674855 0.716096 0.032 Uiso 1 1 calc R . . . .
C24 C 0.2216(8) 0.5996(4) 0.7923(6) 0.021(3) Uani 1 1 d . . . . .
H24 H 0.241481 0.623500 0.824853 0.025 Uiso 1 1 calc R . . . .
C25 C 0.1291(8) 0.5765(4) 0.7986(6) 0.017(2) Uani 1 1 d . . . . .
C26 C 0.0582(9) 0.5990(4) 0.8381(6) 0.023(3) Uani 1 1 d . . . . .
C27 C 0.0750(10) 0.6422(5) 0.8732(6) 0.029(3) Uani 1 1 d . . . . .
H27 H 0.137146 0.657329 0.872384 0.035 Uiso 1 1 calc R . . . .
C28 C 0.0041(9) 0.6623(4) 0.9078(6) 0.025(3) Uani 1 1 d . . . . .
H28 H 0.017490 0.691156 0.930647 0.030 Uiso 1 1 calc R . . . .
C29 C -0.0872(10) 0.6413(5) 0.9102(7) 0.029(3) Uani 1 1 d . . . . .
H29 H -0.135915 0.655975 0.934433 0.035 Uiso 1 1 calc R . . . .
C30 C -0.1076(9) 0.6000(5) 0.8783(6) 0.029(3) Uani 1 1 d . . . . .
H30 H -0.170693 0.585900 0.879596 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0363(9) 0.5787(4) 0.8439(6) 0.019(2) Uani 1 1 d . . . . .
C32 C -0.0550(9) 0.5342(5) 0.8098(7) 0.026(3) Uani 1 1 d . . . . .
H32 H -0.116304 0.519077 0.813832 0.032 Uiso 1 1 calc R . . . .
C33 C 0.0105(9) 0.5137(4) 0.7730(6) 0.024(3) Uani 1 1 d . . . . .
H33 H -0.007745 0.485737 0.748844 0.029 Uiso 1 1 calc R . . . .
C34 C 0.1059(9) 0.5322(4) 0.7689(6) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.4465(9) 0.4601(4) 0.8101(6) 0.022(3) Uani 1 1 d . . . . .
C36 C 0.5122(9) 0.4296(4) 0.7832(6) 0.025(3) Uani 1 1 d . . . . .
H36 H 0.498140 0.397408 0.781681 0.030 Uiso 1 1 calc R . . . .
C37 C 0.5985(9) 0.4460(5) 0.7586(7) 0.029(3) Uani 1 1 d . . . . .
H37 H 0.643584 0.424866 0.741316 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6190(9) 0.4933(5) 0.7591(7) 0.032(3) Uani 1 1 d . . . . .
C39 C 0.7005(9) 0.5117(6) 0.7258(7) 0.036(4) Uani 1 1 d . . . . .
H39 H 0.740768 0.491222 0.702554 0.044 Uiso 1 1 calc R . . . .
C40 C 0.7206(10) 0.5568(7) 0.7271(8) 0.044(4) Uani 1 1 d . . . . .
H40 H 0.773602 0.568392 0.703700 0.053 Uiso 1 1 calc R . . . .
C41 C 0.6648(11) 0.5865(7) 0.7621(8) 0.048(4) Uani 1 1 d . . . . .
H41 H 0.680809 0.618485 0.762834 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5861(10) 0.5719(5) 0.7965(6) 0.028(3) Uani 1 1 d . . . . .
H42 H 0.549463 0.593496 0.820621 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5608(9) 0.5243(5) 0.7953(6) 0.028(3) Uani 1 1 d . . . . .
C44 C 0.4728(9) 0.5068(5) 0.8243(6) 0.025(3) Uani 1 1 d . . . . .
C45 C 0.4167(9) 0.5383(5) 0.8622(6) 0.024(3) Uani 1 1 d . . . . .
H45 H 0.428890 0.570601 0.858982 0.029 Uiso 1 1 calc R . . . .
C46 C 0.3337(9) 0.5674(4) 1.0027(6) 0.024(3) Uani 1 1 d . . . . .
H46A H 0.293509 0.592068 1.021352 0.028 Uiso 1 1 calc R . . . .
H46B H 0.403438 0.578319 1.007236 0.028 Uiso 1 1 calc R . . . .
C47 C 0.3293(8) 0.5256(4) 1.0483(6) 0.021(3) Uani 1 1 d . . . . .
H47A H 0.373622 0.501503 1.032359 0.025 Uiso 1 1 calc R . . . .
H47B H 0.355401 0.534037 1.096986 0.025 Uiso 1 1 calc R . . . .
C48 C 0.1099(8) 0.4660(4) 0.9882(6) 0.021(2) Uani 1 1 d . . . . .
H48 H 0.078077 0.474203 1.028082 0.025 Uiso 1 1 calc R . . . .
C49 C 0.0532(8) 0.4391(4) 0.9355(6) 0.018(2) Uani 1 1 d . . . . .
C50 C -0.0436(9) 0.4250(5) 0.9480(7) 0.026(3) Uani 1 1 d . . . . .
H50 H -0.065989 0.430086 0.992534 0.032 Uiso 1 1 calc R . . . .
C51 C -0.1052(9) 0.4039(5) 0.8945(7) 0.027(3) Uani 1 1 d . . . . .
H51 H -0.169695 0.394195 0.903075 0.032 Uiso 1 1 calc R . . . .
C52 C -0.0747(9) 0.3964(4) 0.8283(6) 0.020(2) Uani 1 1 d . . . . .
C53 C 0.0204(8) 0.4095(4) 0.8145(7) 0.023(3) Uani 1 1 d . . . . .
C54 C 0.0851(8) 0.4301(4) 0.8690(6) 0.014(2) Uani 1 1 d . . . . .
C55 C -0.1461(9) 0.3746(5) 0.7759(7) 0.028(3) Uani 1 1 d . . . . .
H55 H -0.207370 0.364842 0.790617 0.034 Uiso 1 1 calc R . . . .
C56 C -0.1930(10) 0.3134(5) 0.6241(7) 0.031(3) Uani 1 1 d . U . . .
H56A H -0.171782 0.330243 0.583447 0.038 Uiso 1 1 calc R . . . .
H56B H -0.252334 0.294840 0.607006 0.038 Uiso 1 1 calc R . . . .
C57 C -0.1102(9) 0.2809(4) 0.6531(8) 0.032(3) Uani 1 1 d . . . . .
H57A H -0.084650 0.290865 0.701188 0.038 Uiso 1 1 calc R . . . .
H57B H -0.137786 0.249333 0.656174 0.038 Uiso 1 1 calc R . . . .
C58 C 0.0856(8) 0.3182(4) 0.5670(6) 0.021(2) Uani 1 1 d . . . . .
H58 H 0.091469 0.288303 0.547145 0.025 Uiso 1 1 calc R . . . .
C59 C 0.1507(8) 0.3541(4) 0.5441(6) 0.020(3) Uani 1 1 d . . . . .
C60 C 0.2107(9) 0.3436(4) 0.4895(7) 0.023(3) Uani 1 1 d . . . . .
C61 C 0.2217(10) 0.2979(5) 0.4637(8) 0.032(3) Uani 1 1 d . . . . .
H61 H 0.184807 0.273536 0.481686 0.038 Uiso 1 1 calc R . . . .
C62 C 0.2825(12) 0.2878(6) 0.4148(10) 0.053(5) Uani 1 1 d . . . . .
H62 H 0.288193 0.256649 0.399719 0.064 Uiso 1 1 calc DR . . . .
C63 C 0.3382(11) 0.3233(5) 0.3855(8) 0.039(4) Uani 1 1 d . . . . .
H63 H 0.381339 0.316308 0.351286 0.047 Uiso 1 1 calc R . . . .
C64 C 0.3275(10) 0.3683(5) 0.4086(7) 0.035(3) Uani 1 1 d . . . . .
H64 H 0.363167 0.392606 0.389604 0.042 Uiso 1 1 calc R . . . .
C65 C 0.2643(9) 0.3783(5) 0.4600(7) 0.031(3) Uani 1 1 d . . . . .
C66 C 0.2552(9) 0.4248(4) 0.4838(6) 0.024(3) Uani 1 1 d . . . . .
H66 H 0.287846 0.449029 0.462047 0.029 Uiso 1 1 calc R . . . .
C67 C 0.2005(9) 0.4349(4) 0.5371(6) 0.021(3) Uani 1 1 d . . . . .
H67 H 0.193291 0.466258 0.550656 0.025 Uiso 1 1 calc R . . . .
C68 C 0.1546(9) 0.3997(5) 0.5725(6) 0.024(3) Uani 1 1 d . . . . .
C69 C 0.4356(19) 0.3142(9) 0.8562(9) 0.064(5) Uani 0.74(3) 1 d D U P A 1
H69A H 0.363470 0.315357 0.860449 0.077 Uiso 0.74(3) 1 calc R . P A 1
H69B H 0.463369 0.345299 0.868102 0.077 Uiso 0.74(3) 1 calc R . P A 1
C70 C -0.0077(16) 0.5754(7) 0.6088(10) 0.071(6) Uani 1 1 d . . . . .
H70A H -0.007522 0.602352 0.577771 0.107 Uiso 1 1 calc GR . . . .
H70B H 0.016366 0.584581 0.656951 0.107 Uiso 1 1 calc GR . . . .
H70C H -0.075502 0.563278 0.607205 0.107 Uiso 1 1 calc GR . . . .
C71 C 0.0564(12) 0.5401(6) 0.5859(9) 0.051(4) Uani 1 1 d D . . . .
H71A H 0.034912 0.532461 0.536092 0.062 Uiso 1 1 calc R . . . .
H71B H 0.050628 0.511684 0.614004 0.062 Uiso 1 1 calc R . . . .
N1 N 0.2780(7) 0.5903(3) 0.7466(5) 0.021(2) Uani 1 1 d . . . . .
N2 N 0.3869(7) 0.5614(3) 0.6240(5) 0.020(2) Uani 1 1 d . . . . .
N3 N 0.0214(8) 0.3224(4) 0.6108(5) 0.025(2) Uani 1 1 d . . . . .
N4 N -0.1330(7) 0.3673(4) 0.7104(5) 0.023(2) Uani 1 1 d . . . . .
N5 N 0.2007(8) 0.4805(4) 0.9872(5) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.3501(7) 0.5243(4) 0.9004(5) 0.022(2) Uani 1 1 d . . . . .
N7 N 0.2405(8) 0.2676(3) 0.6777(5) 0.025(2) Uani 1 1 d . . . . .
N8 N 0.4295(8) 0.3065(4) 0.6233(7) 0.034(3) Uani 1 1 d . . . . .
N9 N -0.1466(8) 0.4441(4) 0.5827(6) 0.028(2) Uani 1 1 d . . . . .
N10 N 0.6752(11) 0.2797(5) 0.7640(9) 0.054(4) Uani 1 1 d . . . . .
N11 N 0.3815(8) 0.3936(4) 1.0081(5) 0.024(2) Uani 1 1 d . . . . .
O1 O 0.1694(6) 0.5079(3) 0.7349(4) 0.0224(18) Uani 1 1 d . . . . .
O2 O 0.3686(6) 0.6176(3) 0.7554(5) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.4113(7) 0.6084(3) 0.6087(5) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.3162(6) 0.4753(2) 0.6729(4) 0.0169(16) Uani 1 1 d . . . . .
O5 O 0.3347(6) 0.3859(3) 0.6762(4) 0.0201(17) Uani 1 1 d . . . . .
O6 O 0.4554(8) 0.2626(3) 0.6003(7) 0.049(3) Uani 1 1 d . . . . .
O7 O 0.2426(6) 0.2462(3) 0.6106(4) 0.029(2) Uani 1 1 d . . . . .
O8 O 0.2377(6) 0.3432(3) 0.7663(4) 0.0262(19) Uani 1 1 d . . . . .
O9 O 0.1160(6) 0.4106(3) 0.6306(4) 0.0227(18) Uani 1 1 d . . . . .
O10 O -0.0307(7) 0.2795(3) 0.6118(5) 0.032(2) Uani 1 1 d . . . . .
O11 O -0.2208(6) 0.3470(3) 0.6747(5) 0.032(2) Uani 1 1 d . U . . .
O12 O 0.0557(6) 0.4045(3) 0.7533(4) 0.0197(17) Uani 1 1 d . . . . .
O13 O 0.1760(5) 0.4404(3) 0.8524(4) 0.0182(17) Uani 1 1 d . . . . .
O14 O 0.3579(5) 0.4422(3) 0.8245(4) 0.0177(17) Uani 1 1 d . . . . .
O15 O 0.3006(6) 0.5621(3) 0.9297(4) 0.0227(18) Uani 1 1 d . . . . .
O16 O 0.2312(6) 0.5061(3) 1.0486(4) 0.0252(19) Uani 1 1 d . . . . .
O17 O -0.1265(9) 0.4615(4) 0.6414(5) 0.051(3) Uani 1 1 d . . . . .
O18 O -0.0984(7) 0.4084(4) 0.5667(5) 0.034(2) Uani 1 1 d . . . . .
O19 O -0.2117(7) 0.4604(4) 0.5386(6) 0.046(3) Uani 1 1 d . . . . .
O20 O 0.2953(8) 0.3809(4) 0.9933(6) 0.045(3) Uani 1 1 d . . . . .
O21 O 0.4416(7) 0.3723(3) 1.0499(5) 0.039(2) Uani 1 1 d . . . . .
O22 O 0.4087(7) 0.4306(3) 0.9794(5) 0.031(2) Uani 1 1 d . . . . .
O23 O 0.6193(9) 0.2617(5) 0.7140(9) 0.074(4) Uani 1 1 d . . . . .
O24 O 0.7614(8) 0.2665(5) 0.7762(7) 0.059(3) Uani 1 1 d . . . . .
O25 O 0.6435(10) 0.3136(5) 0.7979(9) 0.074(4) Uani 1 1 d . . . . .
O26 O 0.1619(7) 0.5555(4) 0.5933(4) 0.038(2) Uani 1 1 d D . . . .
H26 H 0.175(3) 0.567(5) 0.553(3) 0.057 Uiso 1 1 d DR . . . .
O27 O 0.4485(8) 0.3043(5) 0.7872(6) 0.060(3) Uani 1 1 d D U . . .
H27A H 0.478171 0.283650 0.761472 0.091 Uiso 1 1 d DR . . A .
Tb1 Tb 0.21998(4) 0.42655(2) 0.73927(3) 0.01618(19) Uani 1 1 d . . . . .
Zn1 Zn -0.01279(10) 0.38437(5) 0.65937(7) 0.0213(3) Uani 1 1 d . . . . .
Zn2 Zn 0.29610(9) 0.45963(5) 0.91449(7) 0.0185(3) Uani 1 1 d . . . . .
Zn3 Zn 0.33817(11) 0.32057(5) 0.70363(8) 0.0267(4) Uani 1 1 d D U . . .
Zn4 Zn 0.26657(10) 0.53923(5) 0.67480(7) 0.0196(3) Uani 1 1 d D . . . .
O28 O 0.2885(9) 0.7013(4) 0.8756(7) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.325149 0.712579 0.847553 0.089 Uiso 1 1 calc GR . . . .
C72 C 0.3408(13) 0.7024(7) 0.9473(11) 0.066(6) Uani 1 1 d . . . . .
H72A H 0.386597 0.729260 0.951904 0.079 Uiso 1 1 calc R . . . .
H72B H 0.381047 0.673954 0.955734 0.079 Uiso 1 1 calc R . . . .
C73 C 0.2683(18) 0.7061(11) 1.0022(17) 0.118(11) Uani 1 1 d . . . . .
H73A H 0.204524 0.692200 0.983804 0.177 Uiso 1 1 calc GR . . . .
H73B H 0.258192 0.738759 1.013276 0.177 Uiso 1 1 calc GR . . . .
H73C H 0.295532 0.689689 1.044878 0.177 Uiso 1 1 calc GR . . . .
C74 C 0.484(3) 0.2799(14) 0.9087(18) 0.115(10) Uani 0.74(3) 1 d D U P A 1
H74A H 0.547884 0.270253 0.894803 0.172 Uiso 0.74(3) 1 calc GR . P A 1
H74B H 0.440392 0.252766 0.910191 0.172 Uiso 0.74(3) 1 calc GR . P A 1
H74C H 0.493717 0.294284 0.955226 0.172 Uiso 0.74(3) 1 calc GR . P A 1
C69A C 0.472(2) 0.2933(16) 0.8571(13) 0.077(8) Uani 0.26(3) 1 d D U P A 2
H69C H 0.542170 0.283572 0.865575 0.092 Uiso 0.26(3) 1 calc R . P A 2
H69D H 0.429882 0.267129 0.869225 0.092 Uiso 0.26(3) 1 calc DR . P A 2
C74A C 0.455(6) 0.334(2) 0.9029(19) 0.066(11) Uani 0.26(3) 1 d D U P A 2
H74D H 0.507870 0.356964 0.899621 0.099 Uiso 0.26(3) 1 calc GR . P A 2
H74E H 0.456534 0.323730 0.951618 0.099 Uiso 0.26(3) 1 calc GR . P A 2
H74F H 0.390503 0.348048 0.887249 0.099 Uiso 0.26(3) 1 calc GR . 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
C1 C2 1.428(18) . ?
C1 C10 1.365(18) . ?
C1 O8 1.355(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.42(2) . ?
C4 C5 1.389(19) . ?
C4 C9 1.410(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.43(2) . ?
C9 C10 1.423(19) . ?
C10 C11 1.441(18) . ?
C11 H11 0.9500 . ?
C11 N7 1.275(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.538(19) . ?
C12 O7 1.452(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O6 1.408(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.448(19) . ?
C14 N8 1.296(19) . ?
C15 C16 1.41(2) . ?
C15 C20 1.414(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.35(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.426(18) . ?
C18 C19 1.377(17) . ?
C18 C21 1.451(19) . ?
C19 C20 1.405(18) . ?
C19 O4 1.356(13) . ?
C20 O5 1.358(15) . ?
C21 H21 0.9500 . ?
C21 N2 1.282(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.500(19) . ?
C22 O3 1.432(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 O2 1.425(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.436(16) . ?
C24 N1 1.256(15) . ?
C25 C26 1.445(16) . ?
C25 C34 1.421(16) . ?
C26 C27 1.423(18) . ?
C26 C31 1.424(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.359(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.354(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(17) . ?
C31 C32 1.451(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.335(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(17) . ?
C34 O1 1.338(14) . ?
C35 C36 1.392(17) . ?
C35 C44 1.416(18) . ?
C35 O14 1.364(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.39(2) . ?
C38 C39 1.440(18) . ?
C38 C43 1.425(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.33(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.37(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.417(19) . ?
C43 C44 1.461(17) . ?
C44 C45 1.436(17) . ?
C45 H45 0.9500 . ?
C45 N6 1.290(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.496(17) . ?
C46 O15 1.427(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O16 1.443(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.427(16) . ?
C48 N5 1.301(16) . ?
C49 C50 1.420(16) . ?
C49 C54 1.417(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(17) . ?
C52 C53 1.396(16) . ?
C52 C55 1.454(18) . ?
C53 C54 1.415(17) . ?
C53 O12 1.325(14) . ?
C54 O13 1.340(13) . ?
C55 H55 0.9500 . ?
C55 N4 1.306(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.518(19) . ?
C56 O11 1.451(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 O10 1.409(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.461(17) . ?
C58 N3 1.283(15) . ?
C59 C60 1.431(16) . ?
C59 C68 1.425(18) . ?
C60 C61 1.425(18) . ?
C60 C65 1.396(18) . ?
C61 H61 0.9500 . ?
C61 C62 1.350(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.43(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.39(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.408(18) . ?
C65 C66 1.427(19) . ?
C66 H66 0.9500 . ?
C66 C67 1.364(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.407(17) . ?
C68 O9 1.324(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 O27 1.385(13) . ?
C69 C74 1.505(19) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.44(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 O26 1.486(19) . ?
N1 O2 1.453(12) . ?
N1 Zn4 2.011(10) . ?
N2 O3 1.436(13) . ?
N2 Zn4 2.094(9) . ?
N3 O10 1.426(13) . ?
N3 Zn1 2.096(11) . ?
N4 O11 1.427(13) . ?
N4 Zn1 2.055(10) . ?
N5 O16 1.413(13) . ?
N5 Zn2 2.096(10) . ?
N6 O15 1.430(12) . ?
N6 Zn2 2.037(10) . ?
N7 O7 1.431(13) . ?
N7 Zn3 2.046(10) . ?
N8 O6 1.400(14) . ?
N8 Zn3 2.125(11) . ?
N9 O17 1.234(15) . ?
N9 O18 1.276(15) . ?
N9 O19 1.243(14) . ?
N10 O23 1.263(19) . ?
N10 O24 1.224(17) . ?
N10 O25 1.278(19) . ?
N11 O20 1.226(14) . ?
N11 O21 1.239(14) . ?
N11 O22 1.275(13) . ?
O1 Tb1 2.446(9) . ?
O1 Zn4 2.057(8) . ?
O4 Tb1 2.384(7) . ?
O4 Zn4 1.968(7) . ?
O5 Tb1 2.386(8) . ?
O5 Zn3 1.959(8) . ?
O8 Tb1 2.470(9) . ?
O8 Zn3 2.026(9) . ?
O9 Tb1 2.420(8) . ?
O9 Zn1 2.035(8) . ?
O12 Tb1 2.360(8) . ?
O12 Zn1 2.014(8) . ?
O13 Tb1 2.350(7) . ?
O13 Zn2 1.980(8) . ?
O14 Tb1 2.378(7) . ?
O14 Zn2 2.067(8) . ?
O18 Zn1 2.122(9) . ?
O22 Zn2 2.034(9) . ?
O26 H26 0.874(10) . ?
O26 Zn4 2.039(9) . ?
O27 H27A 0.8989 . ?
O27 Zn3 2.114(11) . ?
O27 C69A 1.38(2) . ?
O28 H28A 0.8400 . ?
O28 C72 1.47(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.53(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C74A 1.50(2) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?

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
C10 C1 C2 119.4(12) . . ?
O8 C1 C2 115.6(11) . . ?
O8 C1 C10 125.0(11) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(12) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(13) . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.8(13) . . ?
C5 C4 C9 121.6(13) . . ?
C9 C4 C3 117.5(12) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(14) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(15) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(16) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(15) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 115.9(13) . . ?
C4 C9 C10 120.1(12) . . ?
C10 C9 C8 124.0(13) . . ?
C1 C10 C9 120.3(12) . . ?
C1 C10 C11 121.1(12) . . ?
C9 C10 C11 118.6(11) . . ?
C10 C11 H11 117.2 . . ?
N7 C11 C10 125.6(12) . . ?
N7 C11 H11 117.2 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
O7 C12 H12A 109.0 . . ?
O7 C12 H12B 109.0 . . ?
O7 C12 C13 113.0(11) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
O6 C13 C12 112.3(13) . . ?
O6 C13 H13A 109.1 . . ?
O6 C13 H13B 109.1 . . ?
C15 C14 H14 117.1 . . ?
N8 C14 H14 117.1 . . ?
N8 C14 C15 125.9(13) . . ?
C16 C15 C14 116.9(12) . . ?
C16 C15 C20 118.1(12) . . ?
C20 C15 C14 124.9(12) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(13) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(13) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C21 117.0(11) . . ?
C19 C18 C17 118.8(12) . . ?
C19 C18 C21 124.2(12) . . ?
C18 C19 C20 120.4(11) . . ?
O4 C19 C18 124.2(11) . . ?
O4 C19 C20 115.4(10) . . ?
C19 C20 C15 120.3(12) . . ?
O5 C20 C15 123.2(12) . . ?
O5 C20 C19 116.5(10) . . ?
C18 C21 H21 116.4 . . ?
N2 C21 C18 127.1(11) . . ?
N2 C21 H21 116.4 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
O3 C22 H22A 109.1 . . ?
O3 C22 H22B 109.1 . . ?
O3 C22 C23 112.6(11) . . ?
C22 C23 H23A 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
O2 C23 C22 116.4(10) . . ?
O2 C23 H23A 108.2 . . ?
O2 C23 H23B 108.2 . . ?
C25 C24 H24 117.7 . . ?
N1 C24 H24 117.7 . . ?
N1 C24 C25 124.5(11) . . ?
C24 C25 C26 118.3(10) . . ?
C34 C25 C24 122.5(10) . . ?
C34 C25 C26 119.1(10) . . ?
C27 C26 C25 124.3(11) . . ?
C27 C26 C31 114.8(11) . . ?
C31 C26 C25 120.9(11) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.5(12) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(12) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(12) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C32 116.2(11) . . ?
C30 C31 C26 122.7(11) . . ?
C30 C31 C32 121.1(11) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.7(12) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(12) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C25 118.7(10) . . ?
O1 C34 C25 123.0(11) . . ?
O1 C34 C33 118.3(11) . . ?
C36 C35 C44 121.1(11) . . ?
O14 C35 C36 116.9(11) . . ?
O14 C35 C44 122.0(11) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(12) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(12) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 121.3(13) . . ?
C37 C38 C43 119.9(12) . . ?
C43 C38 C39 118.8(14) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(14) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(14) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(17) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.1(15) . . ?
C43 C42 H42 120.5 . . ?
C38 C43 C44 119.4(13) . . ?
C42 C43 C38 118.1(12) . . ?
C42 C43 C44 122.3(13) . . ?
C35 C44 C43 117.0(11) . . ?
C35 C44 C45 124.4(11) . . ?
C45 C44 C43 118.5(12) . . ?
C44 C45 H45 118.8 . . ?
N6 C45 C44 122.3(12) . . ?
N6 C45 H45 118.8 . . ?
H46A C46 H46B 107.2 . . ?
C47 C46 H46A 108.0 . . ?
C47 C46 H46B 108.0 . . ?
O15 C46 H46A 108.0 . . ?
O15 C46 H46B 108.0 . . ?
O15 C46 C47 117.3(10) . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
O16 C47 C46 114.6(10) . . ?
O16 C47 H47A 108.6 . . ?
O16 C47 H47B 108.6 . . ?
C49 C48 H48 116.7 . . ?
N5 C48 H48 116.7 . . ?
N5 C48 C49 126.5(11) . . ?
C50 C49 C48 117.8(10) . . ?
C54 C49 C48 122.9(10) . . ?
C54 C49 C50 119.0(10) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(11) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.7(11) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C55 116.9(11) . . ?
C53 C52 C51 120.4(12) . . ?
C53 C52 C55 122.7(11) . . ?
C52 C53 C54 118.7(11) . . ?
O12 C53 C52 125.0(12) . . ?
O12 C53 C54 116.4(10) . . ?
C53 C54 C49 121.0(10) . . ?
O13 C54 C49 123.9(10) . . ?
O13 C54 C53 115.1(9) . . ?
C52 C55 H55 117.2 . . ?
N4 C55 C52 125.5(11) . . ?
N4 C55 H55 117.2 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
O11 C56 H56A 108.8 . . ?
O11 C56 H56B 108.8 . . ?
O11 C56 C57 114.0(11) . . ?
C56 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O10 C57 C56 113.1(12) . . ?
O10 C57 H57A 109.0 . . ?
O10 C57 H57B 109.0 . . ?
C59 C58 H58 116.3 . . ?
N3 C58 H58 116.3 . . ?
N3 C58 C59 127.4(11) . . ?
C60 C59 C58 119.0(11) . . ?
C68 C59 C58 122.7(10) . . ?
C68 C59 C60 118.4(11) . . ?
C61 C60 C59 122.7(11) . . ?
C65 C60 C59 120.8(12) . . ?
C65 C60 C61 116.4(11) . . ?
C60 C61 H61 118.7 . . ?
C62 C61 C60 122.6(12) . . ?
C62 C61 H61 118.7 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.7(14) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 121.0 . . ?
C64 C63 C62 117.9(12) . . ?
C64 C63 H63 121.0 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.8(12) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 C64 121.5(13) . . ?
C60 C65 C66 118.5(11) . . ?
C64 C65 C66 120.0(13) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.1(11) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 121.1(12) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C59 119.0(10) . . ?
O9 C68 C59 122.7(11) . . ?
O9 C68 C67 118.4(11) . . ?
H69A C69 H69B 107.6 . . ?
O27 C69 H69A 108.7 . . ?
O27 C69 H69B 108.7 . . ?
O27 C69 C74 114(2) . . ?
C74 C69 H69A 108.7 . . ?
C74 C69 H69B 108.7 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C70 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C70 C71 O26 111.4(16) . . ?
H71A C71 H71B 108.0 . . ?
O26 C71 H71A 109.3 . . ?
O26 C71 H71B 109.3 . . ?
C24 N1 O2 112.1(10) . . ?
C24 N1 Zn4 129.0(8) . . ?
O2 N1 Zn4 118.3(7) . . ?
C21 N2 O3 108.8(9) . . ?
C21 N2 Zn4 124.7(8) . . ?
O3 N2 Zn4 126.4(7) . . ?
C58 N3 O10 107.5(9) . . ?
C58 N3 Zn1 125.0(8) . . ?
O10 N3 Zn1 126.9(7) . . ?
C55 N4 O11 109.3(10) . . ?
C55 N4 Zn1 128.5(9) . . ?
O11 N4 Zn1 122.1(7) . . ?
C48 N5 O16 109.9(10) . . ?
C48 N5 Zn2 125.1(9) . . ?
O16 N5 Zn2 124.2(7) . . ?
C45 N6 O15 112.0(10) . . ?
C45 N6 Zn2 130.4(9) . . ?
O15 N6 Zn2 117.1(6) . . ?
C11 N7 O7 112.7(10) . . ?
C11 N7 Zn3 128.5(9) . . ?
O7 N7 Zn3 117.4(7) . . ?
C14 N8 O6 109.6(11) . . ?
C14 N8 Zn3 123.8(9) . . ?
O6 N8 Zn3 126.2(9) . . ?
O17 N9 O18 118.9(11) . . ?
O17 N9 O19 122.0(12) . . ?
O19 N9 O18 119.1(11) . . ?
O23 N10 O25 119.6(15) . . ?
O24 N10 O23 119.4(16) . . ?
O24 N10 O25 120.8(16) . . ?
O20 N11 O21 122.4(11) . . ?
O20 N11 O22 117.8(10) . . ?
O21 N11 O22 119.8(10) . . ?
C34 O1 Tb1 132.9(7) . . ?
C34 O1 Zn4 122.1(7) . . ?
Zn4 O1 Tb1 104.3(3) . . ?
C23 O2 N1 108.4(9) . . ?
C22 O3 N2 111.3(9) . . ?
C19 O4 Tb1 121.2(7) . . ?
C19 O4 Zn4 129.2(7) . . ?
Zn4 O4 Tb1 109.6(3) . . ?
C20 O5 Tb1 120.6(7) . . ?
C20 O5 Zn3 128.5(7) . . ?
Zn3 O5 Tb1 109.5(3) . . ?
N8 O6 C13 112.8(10) . . ?
N7 O7 C12 112.1(9) . . ?
C1 O8 Tb1 128.9(7) . . ?
C1 O8 Zn3 124.5(8) . . ?
Zn3 O8 Tb1 104.2(3) . . ?
C68 O9 Tb1 121.6(7) . . ?
C68 O9 Zn1 125.1(8) . . ?
Zn1 O9 Tb1 105.6(3) . . ?
C57 O10 N3 113.2(9) . . ?
N4 O11 C56 109.3(9) . . ?
C53 O12 Tb1 120.9(7) . . ?
C53 O12 Zn1 130.4(8) . . ?
Zn1 O12 Tb1 108.5(3) . . ?
C54 O13 Tb1 121.3(7) . . ?
C54 O13 Zn2 129.2(7) . . ?
Zn2 O13 Tb1 108.9(3) . . ?
C35 O14 Tb1 124.9(7) . . ?
C35 O14 Zn2 121.9(7) . . ?
Zn2 O14 Tb1 105.0(3) . . ?
C46 O15 N6 111.0(8) . . ?
N5 O16 C47 112.4(8) . . ?
N9 O18 Zn1 107.9(7) . . ?
N11 O22 Zn2 112.1(7) . . ?
C71 O26 H26 109(2) . . ?
C71 O26 Zn4 125.4(9) . . ?
Zn4 O26 H26 125(2) . . ?
C69 O27 H27A 141.0 . . ?
C69 O27 Zn3 121.5(12) . . ?
Zn3 O27 H27A 93.0 . . ?
C69A O27 H27A 108.4 . . ?
C69A O27 Zn3 148.3(14) . . ?
O1 Tb1 O8 164.6(3) . . ?
O1 Tb1 Zn1 94.79(19) . . ?
O1 Tb1 Zn2 79.78(19) . . ?
O1 Tb1 Zn3 161.88(17) . . ?
O1 Tb1 Zn4 34.00(17) . . ?
O4 Tb1 O1 65.3(2) . . ?
O4 Tb1 O5 65.9(3) . . ?
O4 Tb1 O8 129.9(3) . . ?
O4 Tb1 O9 87.3(3) . . ?
O4 Tb1 Zn1 118.9(2) . . ?
O4 Tb1 Zn2 103.4(2) . . ?
O4 Tb1 Zn3 96.85(18) . . ?
O4 Tb1 Zn4 31.34(17) . . ?
O5 Tb1 O1 130.6(3) . . ?
O5 Tb1 O8 64.8(3) . . ?
O5 Tb1 O9 79.5(3) . . ?
O5 Tb1 Zn1 102.10(19) . . ?
O5 Tb1 Zn2 118.74(19) . . ?
O5 Tb1 Zn3 31.26(19) . . ?
O5 Tb1 Zn4 96.96(19) . . ?
O8 Tb1 Zn1 79.4(2) . . ?
O8 Tb1 Zn2 93.1(2) . . ?
O8 Tb1 Zn3 33.50(19) . . ?
O8 Tb1 Zn4 161.21(19) . . ?
O9 Tb1 O1 91.2(3) . . ?
O9 Tb1 O8 91.6(3) . . ?
O9 Tb1 Zn1 33.44(19) . . ?
O9 Tb1 Zn2 161.4(2) . . ?
O9 Tb1 Zn3 84.3(2) . . ?
O9 Tb1 Zn4 89.1(2) . . ?
O12 Tb1 O1 89.9(3) . . ?
O12 Tb1 O4 143.2(3) . . ?
O12 Tb1 O5 127.1(3) . . ?
O12 Tb1 O8 77.5(3) . . ?
O12 Tb1 O9 65.5(3) . . ?
O12 Tb1 O14 130.4(3) . . ?
O12 Tb1 Zn1 32.48(19) . . ?
O12 Tb1 Zn2 98.00(19) . . ?
O12 Tb1 Zn3 103.9(2) . . ?
O12 Tb1 Zn4 119.56(19) . . ?
O13 Tb1 O1 76.6(3) . . ?
O13 Tb1 O4 127.3(3) . . ?
O13 Tb1 O5 143.3(3) . . ?
O13 Tb1 O8 90.1(3) . . ?
O13 Tb1 O9 130.0(3) . . ?
O13 Tb1 O12 66.2(3) . . ?
O13 Tb1 O14 66.2(3) . . ?
O13 Tb1 Zn1 98.58(19) . . ?
O13 Tb1 Zn2 32.04(18) . . ?
O13 Tb1 Zn3 119.5(2) . . ?
O13 Tb1 Zn4 103.8(2) . . ?
O14 Tb1 O1 92.0(3) . . ?
O14 Tb1 O4 79.7(3) . . ?
O14 Tb1 O5 86.4(3) . . ?
O14 Tb1 O8 89.5(3) . . ?
O14 Tb1 O9 163.8(3) . . ?
O14 Tb1 Zn1 161.33(19) . . ?
O14 Tb1 Zn2 34.42(18) . . ?
O14 Tb1 Zn3 87.77(19) . . ?
O14 Tb1 Zn4 84.7(2) . . ?
Zn1 Tb1 Zn3 91.05(4) . . ?
Zn1 Tb1 Zn4 110.31(4) . . ?
Zn2 Tb1 Zn1 130.47(3) . . ?
Zn2 Tb1 Zn3 109.13(4) . . ?
Zn2 Tb1 Zn4 92.26(3) . . ?
Zn3 Tb1 Zn4 128.13(4) . . ?
N3 Zn1 O18 92.0(4) . . ?
N4 Zn1 N3 103.6(4) . . ?
N4 Zn1 O18 95.2(4) . . ?
O9 Zn1 N3 87.5(4) . . ?
O9 Zn1 N4 165.8(4) . . ?
O9 Zn1 O18 93.1(3) . . ?
O12 Zn1 N3 122.9(4) . . ?
O12 Zn1 N4 87.2(3) . . ?
O12 Zn1 O9 79.3(3) . . ?
O12 Zn1 O18 143.6(4) . . ?
N6 Zn2 N5 94.8(4) . . ?
N6 Zn2 O14 85.7(3) . . ?
O13 Zn2 N5 87.4(4) . . ?
O13 Zn2 N6 117.4(4) . . ?
O13 Zn2 O14 79.2(3) . . ?
O13 Zn2 O22 139.2(4) . . ?
O14 Zn2 N5 165.1(4) . . ?
O22 Zn2 N5 100.8(4) . . ?
O22 Zn2 N6 101.8(4) . . ?
O22 Zn2 O14 93.6(3) . . ?
N7 Zn3 N8 95.4(4) . . ?
N7 Zn3 O27 113.5(5) . . ?
O5 Zn3 N7 131.4(4) . . ?
O5 Zn3 N8 89.3(4) . . ?
O5 Zn3 O8 81.5(3) . . ?
O5 Zn3 O27 114.3(4) . . ?
O8 Zn3 N7 85.7(4) . . ?
O8 Zn3 N8 168.6(4) . . ?
O8 Zn3 O27 94.9(4) . . ?
O27 Zn3 N8 95.1(5) . . ?
N1 Zn4 N2 95.3(4) . . ?
N1 Zn4 O1 86.7(3) . . ?
N1 Zn4 O26 110.3(4) . . ?
O1 Zn4 N2 168.1(4) . . ?
O4 Zn4 N1 134.6(4) . . ?
O4 Zn4 N2 89.6(4) . . ?
O4 Zn4 O1 80.8(3) . . ?
O4 Zn4 O26 114.2(4) . . ?
O26 Zn4 N2 94.7(4) . . ?
O26 Zn4 O1 95.6(4) . . ?
C72 O28 H28A 109.5 . . ?
O28 C72 H72A 109.3 . . ?
O28 C72 H72B 109.3 . . ?
O28 C72 C73 111.6(16) . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O27 C69A H69C 109.5 . . ?
O27 C69A H69D 109.5 . . ?
O27 C69A C74A 111(2) . . ?
H69C C69A H69D 108.0 . . ?
C74A C69A H69C 109.5 . . ?
C74A C69A H69D 109.5 . . ?
C69A C74A H74D 109.5 . . ?
C69A C74A H74E 109.5 . . ?
C69A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?

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
C1 C2 C3 C4 5.2(19) . . . . ?
C1 C10 C11 N7 18.0(19) . . . . ?
C2 C1 C10 C9 7.6(18) . . . . ?
C2 C1 C10 C11 -173.3(11) . . . . ?
C2 C1 O8 Tb1 -56.0(13) . . . . ?
C2 C1 O8 Zn3 144.5(8) . . . . ?
C2 C3 C4 C5 -178.3(13) . . . . ?
C2 C3 C4 C9 1(2) . . . . ?
C3 C4 C5 C6 -177.3(15) . . . . ?
C3 C4 C9 C8 177.4(13) . . . . ?
C3 C4 C9 C10 -2.3(19) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C4 C9 C10 C1 -1.9(19) . . . . ?
C4 C9 C10 C11 179.0(12) . . . . ?
C5 C4 C9 C8 -4(2) . . . . ?
C5 C4 C9 C10 176.6(13) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
C7 C8 C9 C4 2(2) . . . . ?
C7 C8 C9 C10 -178.2(15) . . . . ?
C8 C9 C10 C1 178.4(13) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C4 C5 C6 4(2) . . . . ?
C9 C10 C11 N7 -162.8(12) . . . . ?
C10 C1 C2 C3 -9.3(18) . . . . ?
C10 C1 O8 Tb1 126.2(11) . . . . ?
C10 C1 O8 Zn3 -33.4(15) . . . . ?
C10 C11 N7 O7 -174.9(11) . . . . ?
C10 C11 N7 Zn3 -8.9(18) . . . . ?
C11 N7 O7 C12 -106.8(12) . . . . ?
C12 C13 O6 N8 89.4(14) . . . . ?
C13 C12 O7 N7 -55.3(16) . . . . ?
C14 C15 C16 C17 175.9(13) . . . . ?
C14 C15 C20 C19 -172.0(12) . . . . ?
C14 C15 C20 O5 7.8(19) . . . . ?
C14 N8 O6 C13 167.2(13) . . . . ?
C15 C14 N8 O6 179.4(13) . . . . ?
C15 C14 N8 Zn3 -8(2) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C15 C20 O5 Tb1 177.4(9) . . . . ?
C15 C20 O5 Zn3 12.4(16) . . . . ?
C16 C15 C20 C19 4.0(18) . . . . ?
C16 C15 C20 O5 -176.1(11) . . . . ?
C16 C17 C18 C19 4(2) . . . . ?
C16 C17 C18 C21 -177.2(13) . . . . ?
C17 C18 C19 C20 -0.8(18) . . . . ?
C17 C18 C19 O4 178.5(11) . . . . ?
C17 C18 C21 N2 173.2(12) . . . . ?
C18 C19 C20 C15 -3.4(18) . . . . ?
C18 C19 C20 O5 176.8(11) . . . . ?
C18 C19 O4 Tb1 -172.4(9) . . . . ?
C18 C19 O4 Zn4 9.5(16) . . . . ?
C18 C21 N2 O3 -176.7(11) . . . . ?
C18 C21 N2 Zn4 6.2(18) . . . . ?
C19 C18 C21 N2 -9(2) . . . . ?
C19 C20 O5 Tb1 -2.8(13) . . . . ?
C19 C20 O5 Zn3 -167.7(8) . . . . ?
C20 C15 C16 C17 0(2) . . . . ?
C20 C19 O4 Tb1 6.9(13) . . . . ?
C20 C19 O4 Zn4 -171.2(8) . . . . ?
C21 C18 C19 C20 -179.1(12) . . . . ?
C21 C18 C19 O4 0.2(19) . . . . ?
C21 N2 O3 C22 179.9(11) . . . . ?
C22 C23 O2 N1 -57.1(13) . . . . ?
C23 C22 O3 N2 86.1(13) . . . . ?
C24 C25 C26 C27 -1.9(18) . . . . ?
C24 C25 C26 C31 177.5(11) . . . . ?
C24 C25 C34 C33 -175.2(11) . . . . ?
C24 C25 C34 O1 2.2(18) . . . . ?
C24 N1 O2 C23 -101.9(11) . . . . ?
C25 C24 N1 O2 -177.0(10) . . . . ?
C25 C24 N1 Zn4 -5.4(18) . . . . ?
C25 C26 C27 C28 178.0(12) . . . . ?
C25 C26 C31 C30 -176.9(11) . . . . ?
C25 C26 C31 C32 1.7(16) . . . . ?
C25 C34 O1 Tb1 134.8(10) . . . . ?
C25 C34 O1 Zn4 -34.2(15) . . . . ?
C26 C25 C34 C33 6.3(17) . . . . ?
C26 C25 C34 O1 -176.3(11) . . . . ?
C26 C27 C28 C29 0.1(19) . . . . ?
C26 C31 C32 C33 -2.1(17) . . . . ?
C27 C26 C31 C30 2.5(17) . . . . ?
C27 C26 C31 C32 -178.9(11) . . . . ?
C27 C28 C29 C30 0.3(19) . . . . ?
C28 C29 C30 C31 0.7(19) . . . . ?
C29 C30 C31 C26 -2.2(19) . . . . ?
C29 C30 C31 C32 179.2(11) . . . . ?
C30 C31 C32 C33 176.5(12) . . . . ?
C31 C26 C27 C28 -1.4(18) . . . . ?
C31 C32 C33 C34 4.8(19) . . . . ?
C32 C33 C34 C25 -6.9(18) . . . . ?
C32 C33 C34 O1 175.6(11) . . . . ?
C33 C34 O1 Tb1 -47.8(15) . . . . ?
C33 C34 O1 Zn4 143.2(9) . . . . ?
C34 C25 C26 C27 176.7(12) . . . . ?
C34 C25 C26 C31 -3.9(17) . . . . ?
C35 C36 C37 C38 -1.4(19) . . . . ?
C35 C44 C45 N6 16.4(19) . . . . ?
C36 C35 C44 C43 13.4(18) . . . . ?
C36 C35 C44 C45 -169.5(12) . . . . ?
C36 C35 O14 Tb1 -78.3(12) . . . . ?
C36 C35 O14 Zn2 138.0(9) . . . . ?
C36 C37 C38 C39 -171.9(12) . . . . ?
C36 C37 C38 C43 10.4(19) . . . . ?
C37 C38 C39 C40 -179.3(13) . . . . ?
C37 C38 C43 C42 178.0(12) . . . . ?
C37 C38 C43 C44 -7.4(18) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C38 C43 C44 C35 -4.3(17) . . . . ?
C38 C43 C44 C45 178.4(11) . . . . ?
C39 C38 C43 C42 0.3(17) . . . . ?
C39 C38 C43 C44 174.9(11) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 C38 0.7(18) . . . . ?
C41 C42 C43 C44 -173.7(12) . . . . ?
C42 C43 C44 C35 170.0(11) . . . . ?
C42 C43 C44 C45 -7.2(18) . . . . ?
C43 C38 C39 C40 -1.6(19) . . . . ?
C43 C44 C45 N6 -166.6(11) . . . . ?
C44 C35 C36 C37 -10.9(18) . . . . ?
C44 C35 O14 Tb1 104.3(11) . . . . ?
C44 C35 O14 Zn2 -39.4(14) . . . . ?
C44 C45 N6 O15 -176.8(10) . . . . ?
C44 C45 N6 Zn2 -5.1(17) . . . . ?
C45 N6 O15 C46 -105.3(11) . . . . ?
C46 C47 O16 N5 76.6(12) . . . . ?
C47 C46 O15 N6 -53.1(13) . . . . ?
C48 C49 C50 C51 172.1(12) . . . . ?
C48 C49 C54 C53 -170.2(11) . . . . ?
C48 C49 C54 O13 9.2(18) . . . . ?
C48 N5 O16 C47 -176.3(10) . . . . ?
C49 C48 N5 O16 179.9(11) . . . . ?
C49 C48 N5 Zn2 -9.8(18) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C49 C54 O13 Tb1 -177.8(8) . . . . ?
C49 C54 O13 Zn2 11.6(16) . . . . ?
C50 C49 C54 C53 3.0(17) . . . . ?
C50 C49 C54 O13 -177.6(11) . . . . ?
C50 C51 C52 C53 1.3(19) . . . . ?
C50 C51 C52 C55 -179.1(12) . . . . ?
C51 C52 C53 C54 0.2(17) . . . . ?
C51 C52 C53 O12 -179.0(11) . . . . ?
C51 C52 C55 N4 175.9(13) . . . . ?
C52 C53 C54 C49 -2.4(17) . . . . ?
C52 C53 C54 O13 178.2(10) . . . . ?
C52 C53 O12 Tb1 -178.4(9) . . . . ?
C52 C53 O12 Zn1 7.2(17) . . . . ?
C52 C55 N4 O11 -177.6(11) . . . . ?
C52 C55 N4 Zn1 -1(2) . . . . ?
C53 C52 C55 N4 -4(2) . . . . ?
C53 C54 O13 Tb1 1.7(13) . . . . ?
C53 C54 O13 Zn2 -168.9(8) . . . . ?
C54 C49 C50 C51 -1.4(18) . . . . ?
C54 C53 O12 Tb1 2.4(14) . . . . ?
C54 C53 O12 Zn1 -172.0(8) . . . . ?
C55 C52 C53 C54 -179.4(11) . . . . ?
C55 C52 C53 O12 1.4(19) . . . . ?
C55 N4 O11 C56 -143.5(11) . . . . ?
C56 C57 O10 N3 65.5(13) . . . . ?
C57 C56 O11 N4 46.5(14) . . . . ?
C58 C59 C60 C61 -10.0(18) . . . . ?
C58 C59 C60 C65 171.9(11) . . . . ?
C58 C59 C68 C67 -165.3(11) . . . . ?
C58 C59 C68 O9 14.2(18) . . . . ?
C58 N3 O10 C57 -174.3(11) . . . . ?
C59 C58 N3 O10 174.7(11) . . . . ?
C59 C58 N3 Zn1 2.9(17) . . . . ?
C59 C60 C61 C62 -176.4(15) . . . . ?
C59 C60 C65 C64 176.9(12) . . . . ?
C59 C60 C65 C66 -2.1(18) . . . . ?
C59 C68 O9 Tb1 107.4(11) . . . . ?
C59 C68 O9 Zn1 -37.5(16) . . . . ?
C60 C59 C68 C67 12.7(17) . . . . ?
C60 C59 C68 O9 -167.9(11) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C60 C65 C66 C67 4.0(18) . . . . ?
C61 C60 C65 C64 -1.4(19) . . . . ?
C61 C60 C65 C66 179.6(12) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 C60 0(2) . . . . ?
C63 C64 C65 C66 179.2(14) . . . . ?
C64 C65 C66 C67 -175.0(12) . . . . ?
C65 C60 C61 C62 2(2) . . . . ?
C65 C66 C67 C68 2.7(18) . . . . ?
C66 C67 C68 C59 -11.1(18) . . . . ?
C66 C67 C68 O9 169.4(11) . . . . ?
C67 C68 O9 Tb1 -73.1(13) . . . . ?
C67 C68 O9 Zn1 141.9(9) . . . . ?
C68 C59 C60 C61 172.0(12) . . . . ?
C68 C59 C60 C65 -6.2(18) . . . . ?
C70 C71 O26 Zn4 98.1(15) . . . . ?
N1 C24 C25 C26 -161.5(12) . . . . ?
N1 C24 C25 C34 19.9(18) . . . . ?
N3 C58 C59 C60 -174.0(12) . . . . ?
N3 C58 C59 C68 3.9(19) . . . . ?
N5 C48 C49 C50 177.3(12) . . . . ?
N5 C48 C49 C54 -9.5(19) . . . . ?
N8 C14 C15 C16 174.4(14) . . . . ?
N8 C14 C15 C20 -9(2) . . . . ?
O3 C22 C23 O2 -55.9(15) . . . . ?
O4 C19 C20 C15 177.3(10) . . . . ?
O4 C19 C20 O5 -2.6(15) . . . . ?
O7 C12 C13 O6 -59.5(16) . . . . ?
O8 C1 C2 C3 172.7(11) . . . . ?
O8 C1 C10 C9 -174.6(11) . . . . ?
O8 C1 C10 C11 4.5(18) . . . . ?
O11 C56 C57 O10 -127.3(12) . . . . ?
O12 C53 C54 C49 176.9(10) . . . . ?
O12 C53 C54 O13 -2.6(15) . . . . ?
O14 C35 C36 C37 171.6(11) . . . . ?
O14 C35 C44 C43 -169.3(10) . . . . ?
O14 C35 C44 C45 7.8(19) . . . . ?
O15 C46 C47 O16 -59.3(14) . . . . ?
O17 N9 O18 Zn1 9.9(13) . . . . ?
O19 N9 O18 Zn1 -170.6(9) . . . . ?
O20 N11 O22 Zn2 0.3(13) . . . . ?
O21 N11 O22 Zn2 -179.0(9) . . . . ?
Zn1 N3 O10 C57 -2.7(14) . . . . ?
Zn1 N4 O11 C56 39.8(12) . . . . ?
Zn2 N5 O16 C47 13.3(12) . . . . ?
Zn2 N6 O15 C46 81.7(10) . . . . ?
Zn3 N7 O7 C12 85.5(10) . . . . ?
Zn3 N8 O6 C13 -5.6(16) . . . . ?
Zn3 O27 C69A C74A -69(5) . . . . ?
Zn4 N1 O2 C23 85.5(9) . . . . ?
Zn4 N2 O3 C22 -3.1(14) . . . . ?
C74 C69 O27 Zn3 147(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_w132_sq
_database_code_depnum_ccdc_archive 'CCDC 1875822'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 Gd N10 O24 Zn4, C2 H2 Cl6, C2 H6 N O4'
_chemical_formula_sum            'C76 H72 Cl6 Gd N11 O28 Zn4'
_chemical_formula_weight         2218.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.9752(18)
_cell_length_b                   23.090(2)
_cell_length_c                   24.837(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.300(2)
_cell_angle_gamma                90
_cell_volume                     9069.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7919
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.6751
_exptl_absorpt_correction_T_min  0.5039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4460
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7400
_reflns_number_total             10510
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+226.8073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C40-C41
 1.5 with sigma of 0.01
 O9-H9
 0.87 with sigma of 0.01
 H31A-H24
 2.2 with sigma of 0.02
 C33-H9
 1.920898 with sigma of 0.02
 Zn1-H9
 2.610052 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl7, C42, Cl8, Cl9, Cl5, Cl3, C38, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C33, C36, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C31, C32, C34, C35, C31A, C26A, C27A, C32A, C35A, C34A, C25, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18, N6, C40, O19, O20, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H33C)=Sof(H33D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Fixed Sof: C26(0.5) C27(0.5) H28(0.5) H28A(0.5) C31(0.5) H31(0.5) C32(0.5)
 H32(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) Cl1(0.5) Cl2(0.5) Cl3(0.25)
 Cl4(0.5) Cl5(0.25) Cl6(0.25) H18(0.5) O19(0.5) O20(0.5) N6(0.5) C37(0.5)
 H37(0.5) C38(0.25) H38(0.25) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5)
 H41B(0.5) H41C(0.5) Cl7(0.25) Cl8(0.25) Cl9(0.25) C42(0.25) H42(0.25)
 C31A(0.5) H31A(0.5) C26A(0.5) C27A(0.5) C32A(0.5) H32A(0.5) C35A(0.5)
 H35A(0.5) C34A(0.5) H34A(0.5)
6.a Riding coordinates:
 O18(H18)
6.b Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C42(H42)
6.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,
 H33B), C33(H33C,H33D), C40(H40A,H40B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C16(H16),
 C17(H17), C21(H21), C24(H24), C28(H28), C28(H28A), C29(H29), C31(H31),
 C32(H32), C34(H34), C35(H35), C31A(H31A), C32A(H32A), C35A(H35A), C34A(H34A)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.500000 0.62465(2) 0.750000 0.01965(14) Uani 1 2 d S T P . .
Zn1 Zn 0.34098(6) 0.51599(4) 0.72327(4) 0.0275(2) Uani 1 1 d D . . . .
Zn2 Zn 0.52261(6) 0.72848(4) 0.65098(4) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.5887(3) 0.6984(2) 0.7334(2) 0.0263(12) Uani 1 1 d . . . . .
O2 O 0.4673(5) 0.8486(3) 0.6619(3) 0.0448(17) Uani 1 1 d . . . . .
O3 O 0.4324(5) 0.8056(3) 0.5397(3) 0.0494(19) Uani 1 1 d . . . . .
O4 O 0.4419(3) 0.6692(2) 0.6559(2) 0.0247(12) Uani 1 1 d . . . . .
O5 O 0.3776(3) 0.5769(2) 0.6827(2) 0.0265(12) Uani 1 1 d . . . . .
O6 O 0.2146(4) 0.4309(3) 0.6341(3) 0.0432(17) Uani 1 1 d . . . . .
O7 O 0.3862(4) 0.3938(3) 0.7120(4) 0.057(2) Uani 1 1 d . . . . .
O8 O 0.4340(3) 0.5531(2) 0.7925(3) 0.0280(13) Uani 1 1 d . . . . .
O9 O 0.2465(4) 0.5411(3) 0.7489(3) 0.0479(18) Uani 1 1 d D U . . .
H9 H 0.198(3) 0.522(3) 0.739(4) 0.072 Uiso 1 1 d DR . . . .
O10 O 0.5988(4) 0.6950(3) 0.6119(3) 0.0454(17) Uani 1 1 d . . . . .
O11 O 0.7242(7) 0.7032(4) 0.6085(5) 0.100(4) Uani 1 1 d . . . . .
O12 O 0.6811(5) 0.7643(3) 0.6569(4) 0.062(2) Uani 1 1 d . . . . .
N1 N 0.5316(5) 0.8067(3) 0.6887(3) 0.0359(18) Uani 1 1 d . . . . .
N2 N 0.4281(5) 0.7552(3) 0.5706(3) 0.0358(18) Uani 1 1 d . . . . .
N3 N 0.2601(4) 0.4837(3) 0.6429(3) 0.0350(18) Uani 1 1 d . . . . .
N4 N 0.3994(5) 0.4405(3) 0.7523(4) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.6686(6) 0.7212(3) 0.6258(4) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.6529(5) 0.7271(4) 0.7710(3) 0.0253(17) Uani 1 1 d . . . . .
C2 C 0.7236(6) 0.6968(4) 0.8076(4) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.724479 0.655894 0.804164 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7902(6) 0.7229(4) 0.8472(4) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.836872 0.700134 0.870227 0.046 Uiso 1 1 calc R . . . .
C4 C 0.7922(6) 0.7836(4) 0.8553(4) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.8638(7) 0.8109(5) 0.8962(5) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.911167 0.788431 0.918832 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8645(9) 0.8703(7) 0.9032(6) 0.079(4) Uani 1 1 d . . . . .
H6 H 0.912274 0.888925 0.930493 0.094 Uiso 1 1 calc R . . . .
C7 C 0.7952(11) 0.9022(6) 0.8700(6) 0.081(5) Uani 1 1 d . . . . .
H7 H 0.795806 0.942866 0.876159 0.097 Uiso 1 1 calc R . . . .
C8 C 0.7260(8) 0.8786(5) 0.8289(5) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.680244 0.902417 0.806501 0.072 Uiso 1 1 calc R . . . .
C9 C 0.7229(6) 0.8170(4) 0.8199(4) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.6524(6) 0.7891(3) 0.7760(4) 0.0304(19) Uani 1 1 d . . . . .
C11 C 0.5842(6) 0.8239(4) 0.7379(4) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.577717 0.862025 0.749999 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4824(7) 0.8788(4) 0.6170(4) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.530905 0.905184 0.634775 0.058 Uiso 1 1 calc R . . . .
H12B H 0.432343 0.903153 0.596817 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5006(7) 0.8421(4) 0.5723(4) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.514836 0.868007 0.545398 0.059 Uiso 1 1 calc R . . . .
H13B H 0.550795 0.817700 0.592127 0.059 Uiso 1 1 calc R . . . .
C14 C 0.3653(6) 0.7239(4) 0.5402(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.332842 0.737558 0.502554 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3393(5) 0.6694(4) 0.5579(4) 0.0301(19) Uani 1 1 d . . . . .
C16 C 0.2733(6) 0.6392(4) 0.5160(4) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.248505 0.654776 0.478204 0.048 Uiso 1 1 calc R . . . .
C17 C 0.2440(6) 0.5877(4) 0.5288(4) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.200631 0.567347 0.499534 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2782(5) 0.5649(4) 0.5851(4) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.3427(5) 0.5946(4) 0.6275(3) 0.0261(17) Uani 1 1 d . . . . .
C20 C 0.3757(5) 0.6461(3) 0.6138(3) 0.0261(17) Uani 1 1 d . . . . .
C21 C 0.2441(6) 0.5092(4) 0.5937(4) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.206878 0.490062 0.560299 0.044 Uiso 1 1 calc R . . . .
C22 C 0.2306(6) 0.4007(4) 0.6870(5) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.180827 0.376261 0.683089 0.050 Uiso 1 1 calc R . . . .
H22B H 0.236735 0.429290 0.717924 0.050 Uiso 1 1 calc R . . . .
C23 C 0.3083(6) 0.3626(4) 0.7054(6) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.314650 0.343911 0.742593 0.070 Uiso 1 1 calc R . . . .
H23B H 0.300001 0.331599 0.676307 0.070 Uiso 1 1 calc R . . . .
C24 C 0.4571(6) 0.4285(4) 0.7990(5) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.481368 0.390950 0.802628 0.058 Uiso 1 1 calc DR . . . .
C25 C 0.4903(6) 0.4673(4) 0.8486(5) 0.040(2) Uani 1 1 d . U . . .
C26 C 0.5429(17) 0.4490(12) 0.9121(11) 0.035(4) Uani 0.5 1 d . U . A 1
C27 C 0.570(2) 0.4876(12) 0.9585(12) 0.040(5) Uani 0.5 1 d . U . A 1
C28 C 0.5395(7) 0.5383(5) 0.9465(5) 0.049(2) Uani 1 1 d . U . . .
H28 H 0.552293 0.564165 0.978329 0.058 Uiso 0.5 1 calc R . . A 1
H28A H 0.552962 0.560390 0.980989 0.058 Uiso 0.5 1 calc R . . A 2
C29 C 0.4910(6) 0.5607(4) 0.8938(4) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.470949 0.599433 0.891207 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4707(5) 0.5266(4) 0.8433(4) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.5653(14) 0.3907(10) 0.9189(10) 0.043(4) Uani 0.5 1 d . U . A 1
H31 H 0.547557 0.364031 0.887730 0.052 Uiso 0.5 1 calc R . . A 1
C32 C 0.6175(15) 0.4678(10) 1.0155(10) 0.042(4) Uani 0.5 1 d . U . A 1
H32 H 0.630352 0.493455 1.047404 0.051 Uiso 0.5 1 calc R . . A 1
C33 C 0.2512(8) 0.5817(6) 0.7938(6) 0.064(3) Uani 1 1 d D U . . .
H33A H 0.307267 0.600719 0.806923 0.077 Uiso 0.54(2) 1 calc R . . B 1
H33B H 0.207829 0.612019 0.777495 0.077 Uiso 0.54(2) 1 calc R . . B 1
H33C H 0.272148 0.560124 0.830729 0.077 Uiso 0.46(2) 1 calc R . . B 2
H33D H 0.295460 0.610222 0.795256 0.077 Uiso 0.46(2) 1 calc R . . B 2
C34 C 0.6191(18) 0.3733(12) 0.9788(11) 0.059(5) Uani 0.5 1 d . U . A 1
H34 H 0.636612 0.334100 0.986073 0.071 Uiso 0.5 1 calc R . . A 1
C35 C 0.6443(16) 0.4120(10) 1.0236(10) 0.053(5) Uani 0.5 1 d . U . A 1
H35 H 0.680869 0.399635 1.060807 0.064 Uiso 0.5 1 calc R . . A 1
C36 C 0.240(2) 0.5574(13) 0.8401(12) 0.087(9) Uani 0.54(2) 1 d . U . B 1
H36A H 0.186775 0.535101 0.827063 0.131 Uiso 0.54(2) 1 calc GR . . B 1
H36B H 0.236348 0.587918 0.866651 0.131 Uiso 0.54(2) 1 calc GR . . B 1
H36C H 0.287021 0.531573 0.860082 0.131 Uiso 0.54(2) 1 calc GR . . B 1
C36A C 0.179(2) 0.6135(14) 0.7929(15) 0.089(11) Uani 0.46(2) 1 d . U . B 2
H36D H 0.147390 0.626432 0.753402 0.133 Uiso 0.46(2) 1 calc GR . . B 2
H36E H 0.197778 0.647341 0.818299 0.133 Uiso 0.46(2) 1 calc GR . . B 2
H36F H 0.143465 0.588892 0.806534 0.133 Uiso 0.46(2) 1 calc GR . . B 2
Cl1 Cl 1.0017(6) 0.4975(4) 0.5220(3) 0.085(2) Uani 0.5 1 d . . . C 3
Cl2 Cl 1.0615(6) 0.5995(4) 0.5862(5) 0.104(3) Uani 0.5 1 d . . . C 3
Cl3 Cl 0.8553(9) 0.5978(6) 0.5342(9) 0.072(5) Uani 0.25 1 d . U . D 1
Cl4 Cl 0.8841(7) 0.5653(8) 0.5529(7) 0.179(8) Uani 0.5 1 d . . . C 3
Cl5 Cl 0.9226(8) 0.7023(5) 0.5902(7) 0.078(4) Uani 0.25 1 d . U . D 1
Cl6 Cl 0.8084(9) 0.7047(6) 0.4755(6) 0.070(4) Uani 0.25 1 d . U . D 1
O18 O 1.0921(5) 0.4990(5) 0.7001(4) 0.083(3) Uani 1 1 d . U . . .
H18 H 1.066265 0.480229 0.717562 0.124 Uiso 0.5 1 d R . . E 1
O19 O 1.063(2) 0.4735(12) 0.7739(12) 0.139(10) Uani 0.5 1 d . U . F 2
O20 O 0.9653(13) 0.4929(11) 0.6990(12) 0.101(7) Uani 0.5 1 d . U . F 2
N6 N 1.0420(15) 0.4878(9) 0.7261(12) 0.067(5) Uani 0.5 1 d . U . F 2
C37 C 0.990(2) 0.5422(14) 0.5745(13) 0.093(11) Uani 0.5 1 d . . . C 3
H37 H 1.003802 0.519582 0.611178 0.111 Uiso 0.5 1 calc R . . C 3
C38 C 0.841(2) 0.6732(14) 0.5395(14) 0.025(7) Uani 0.25 1 d . U . D 1
H38 H 0.792896 0.677075 0.553464 0.031 Uiso 0.25 1 calc R . . D 1
C40 C 1.035(2) 0.542(2) 0.6621(18) 0.143(16) Uani 0.5 1 d D U . F 1
H40A H 1.016391 0.569748 0.685741 0.172 Uiso 0.5 1 calc R . . F 1
H40B H 0.984046 0.522608 0.635103 0.172 Uiso 0.5 1 calc R . . F 1
C41 C 1.077(2) 0.575(2) 0.6284(15) 0.137(17) Uani 0.5 1 d D U . F 1
H41A H 1.073215 0.552787 0.593741 0.206 Uiso 0.5 1 calc GR . . F 1
H41B H 1.137115 0.580729 0.652282 0.206 Uiso 0.5 1 calc GR . . F 1
H41C H 1.049868 0.612591 0.616922 0.206 Uiso 0.5 1 calc GR . . F 1
Cl7 Cl 1.0278(13) 0.7546(6) 0.7036(11) 0.102(7) Uani 0.25 1 d . U . G -2
Cl8 Cl 0.9247(11) 0.7331(7) 0.7665(7) 0.073(4) Uani 0.25 1 d . U . G -2
Cl9 Cl 0.9573(8) 0.6411(4) 0.7040(7) 0.067(4) Uani 0.25 1 d . U . G -2
C42 C 0.947(4) 0.719(2) 0.715(2) 0.068(14) Uani 0.25 1 d . U . G -2
H42 H 0.895447 0.731221 0.681128 0.082 Uiso 0.25 1 calc R . . G -2
C31A C 0.5919(13) 0.3846(11) 0.9070(10) 0.056(5) Uani 0.5 1 d . U . A 2
H31A H 0.584206 0.361271 0.873947 0.067 Uiso 0.5 1 calc DR . . A 2
C26A C 0.5498(18) 0.4414(12) 0.8962(11) 0.041(5) Uani 0.5 1 d . U . A 2
C27A C 0.572(2) 0.4742(12) 0.9473(14) 0.046(5) Uani 0.5 1 d . U . A 2
C32A C 0.6330(18) 0.4537(12) 0.9996(11) 0.057(5) Uani 0.5 1 d . U . A 2
H32A H 0.653380 0.477585 1.032998 0.068 Uiso 0.5 1 calc R . . A 2
C35A C 0.661(2) 0.3981(13) 1.0002(15) 0.070(6) Uani 0.5 1 d . U . A 2
H35A H 0.701043 0.383395 1.035359 0.084 Uiso 0.5 1 calc R . . A 2
C34A C 0.6364(19) 0.3637(12) 0.9542(13) 0.070(6) Uani 0.5 1 d . U . A 2
H34A H 0.652191 0.324032 0.957463 0.084 Uiso 0.5 1 calc R . . 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
Gd1 O1 2.406(5) . ?
Gd1 O1 2.406(5) 2_656 ?
Gd1 O4 2.412(5) 2_656 ?
Gd1 O4 2.412(5) . ?
Gd1 O5 2.408(5) 2_656 ?
Gd1 O5 2.408(5) . ?
Gd1 O8 2.442(5) 2_656 ?
Gd1 O8 2.441(5) . ?
Zn1 O5 1.959(5) . ?
Zn1 O8 2.052(6) . ?
Zn1 O9 2.014(6) . ?
Zn1 N3 2.106(7) . ?
Zn1 N4 2.006(8) . ?
Zn2 O1 2.064(6) . ?
Zn2 O4 1.971(5) . ?
Zn2 O10 2.031(7) . ?
Zn2 N1 2.015(8) . ?
Zn2 N2 2.149(7) . ?
O1 C1 1.326(10) . ?
O2 N1 1.429(9) . ?
O2 C12 1.415(12) . ?
O3 N2 1.410(9) . ?
O3 C13 1.423(12) . ?
O4 C20 1.338(9) . ?
O5 C19 1.345(10) . ?
O6 N3 1.417(9) . ?
O6 C22 1.423(12) . ?
O7 N4 1.430(10) . ?
O7 C23 1.462(12) . ?
O8 C30 1.334(10) . ?
O9 H9 0.874(10) . ?
O9 C33 1.435(12) . ?
O10 N5 1.261(11) . ?
O11 N5 1.241(12) . ?
O12 N5 1.231(10) . ?
N1 C11 1.286(11) . ?
N2 C14 1.281(12) . ?
N3 C21 1.294(12) . ?
N4 C24 1.248(12) . ?
C1 C2 1.401(12) . ?
C1 C10 1.438(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(13) . ?
C4 C5 1.419(13) . ?
C4 C9 1.415(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.437(13) . ?
C9 C10 1.446(12) . ?
C10 C11 1.443(13) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.454(12) . ?
C15 C16 1.407(12) . ?
C15 C20 1.404(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(13) . ?
C18 C19 1.392(11) . ?
C18 C21 1.457(13) . ?
C19 C20 1.409(12) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.460(15) . ?
C25 C26 1.56(3) . ?
C25 C30 1.405(12) . ?
C25 C26A 1.38(3) . ?
C26 C27 1.39(3) . ?
C26 C31 1.39(3) . ?
C27 C28 1.27(3) . ?
C27 C32 1.43(4) . ?
C28 H28 0.9500 . ?
C28 H28A 0.9500 . ?
C28 C29 1.369(13) . ?
C28 C27A 1.58(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.415(13) . ?
C31 H31 0.9500 . ?
C31 C34 1.49(3) . ?
C32 H32 0.9500 . ?
C32 C35 1.36(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C36 1.36(3) . ?
C33 C36A 1.42(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
Cl1 Cl1 1.080(14) 5_766 ?
Cl1 C37 1.73(4) . ?
Cl2 C37 1.75(3) . ?
Cl3 C38 1.77(3) . ?
Cl4 C37 1.76(4) . ?
Cl5 C38 1.64(3) . ?
Cl6 C38 1.65(3) . ?
O18 H18 0.8402 . ?
O18 N6 1.27(2) . ?
O18 C40 1.47(4) . ?
O19 O20 1.06(3) 2_756 ?
O19 N6 1.81(3) 2_756 ?
O19 N6 1.16(3) . ?
O20 N6 1.24(3) . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.493(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl7 C42 1.70(5) . ?
Cl8 C42 1.50(5) . ?
Cl9 C42 1.85(5) . ?
C42 H42 1.0000 . ?
C31A H31A 0.9500 . ?
C31A C26A 1.47(3) . ?
C31A C34A 1.24(3) . ?
C26A C27A 1.41(4) . ?
C27A C32A 1.42(4) . ?
C32A H32A 0.9500 . ?
C32A C35A 1.37(4) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.33(4) . ?
C34A H34A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Gd1 Zn1 90.59(3) 2_656 . ?
Zn2 Gd1 Zn1 109.79(2) 2_656 . ?
Zn2 Gd1 Zn1 109.79(2) . 2_656 ?
Zn2 Gd1 Zn1 127.62(2) . . ?
Zn2 Gd1 Zn1 127.62(2) 2_656 2_656 ?
Zn2 Gd1 Zn2 95.16(4) . 2_656 ?
O1 Gd1 Zn1 92.94(13) 2_656 . ?
O1 Gd1 Zn1 160.80(13) . . ?
O1 Gd1 Zn1 92.94(13) . 2_656 ?
O1 Gd1 Zn1 160.80(13) 2_656 2_656 ?
O1 Gd1 Zn2 82.71(13) . 2_656 ?
O1 Gd1 Zn2 34.11(13) 2_656 2_656 ?
O1 Gd1 Zn2 82.71(14) 2_656 . ?
O1 Gd1 Zn2 34.11(13) . . ?
O1 Gd1 O1 89.9(3) 2_656 . ?
O1 Gd1 O4 65.97(18) 2_656 2_656 ?
O1 Gd1 O4 78.65(19) 2_656 . ?
O1 Gd1 O4 65.96(18) . . ?
O1 Gd1 O4 78.66(19) . 2_656 ?
O1 Gd1 O5 129.83(19) . . ?
O1 Gd1 O5 90.41(19) 2_656 . ?
O1 Gd1 O5 129.83(19) 2_656 2_656 ?
O1 Gd1 O5 90.41(18) . 2_656 ?
O1 Gd1 O8 165.33(18) 2_656 2_656 ?
O1 Gd1 O8 89.49(19) . 2_656 ?
O1 Gd1 O8 89.49(19) 2_656 . ?
O1 Gd1 O8 165.33(18) . . ?
O4 Gd1 Zn1 95.99(12) . . ?
O4 Gd1 Zn1 95.99(12) 2_656 2_656 ?
O4 Gd1 Zn1 119.73(13) 2_656 . ?
O4 Gd1 Zn1 119.73(13) . 2_656 ?
O4 Gd1 Zn2 105.88(13) . 2_656 ?
O4 Gd1 Zn2 31.86(12) . . ?
O4 Gd1 Zn2 31.86(12) 2_656 2_656 ?
O4 Gd1 Zn2 105.88(13) 2_656 . ?
O4 Gd1 O4 129.5(2) . 2_656 ?
O4 Gd1 O8 87.72(19) . 2_656 ?
O4 Gd1 O8 87.72(19) 2_656 . ?
O4 Gd1 O8 128.14(18) 2_656 2_656 ?
O4 Gd1 O8 128.14(18) . . ?
O5 Gd1 Zn1 31.26(13) 2_656 2_656 ?
O5 Gd1 Zn1 102.18(13) . 2_656 ?
O5 Gd1 Zn1 102.18(13) 2_656 . ?
O5 Gd1 Zn1 31.26(13) . . ?
O5 Gd1 Zn2 96.39(13) . . ?
O5 Gd1 Zn2 96.39(13) 2_656 2_656 ?
O5 Gd1 Zn2 120.40(13) 2_656 . ?
O5 Gd1 Zn2 120.40(13) . 2_656 ?
O5 Gd1 O4 64.98(18) . . ?
O5 Gd1 O4 144.43(19) . 2_656 ?
O5 Gd1 O4 64.98(18) 2_656 2_656 ?
O5 Gd1 O4 144.43(19) 2_656 . ?
O5 Gd1 O5 125.5(3) . 2_656 ?
O5 Gd1 O8 64.83(19) 2_656 2_656 ?
O5 Gd1 O8 78.79(19) 2_656 . ?
O5 Gd1 O8 78.79(19) . 2_656 ?
O5 Gd1 O8 64.83(19) . . ?
O8 Gd1 Zn1 33.82(14) 2_656 2_656 ?
O8 Gd1 Zn1 83.00(13) . 2_656 ?
O8 Gd1 Zn1 33.82(14) . . ?
O8 Gd1 Zn1 83.00(14) 2_656 . ?
O8 Gd1 Zn2 159.71(13) . . ?
O8 Gd1 Zn2 88.60(14) . 2_656 ?
O8 Gd1 Zn2 88.61(14) 2_656 . ?
O8 Gd1 Zn2 159.71(13) 2_656 2_656 ?
O8 Gd1 O8 94.8(3) . 2_656 ?
O5 Zn1 O8 80.8(2) . . ?
O5 Zn1 O9 113.2(3) . . ?
O5 Zn1 N3 89.2(3) . . ?
O5 Zn1 N4 127.0(3) . . ?
O8 Zn1 N3 168.6(3) . . ?
O9 Zn1 O8 94.2(3) . . ?
O9 Zn1 N3 94.7(3) . . ?
N4 Zn1 O8 86.1(3) . . ?
N4 Zn1 O9 118.9(3) . . ?
N4 Zn1 N3 95.7(3) . . ?
O1 Zn2 N2 166.3(3) . . ?
O4 Zn2 O1 81.0(2) . . ?
O4 Zn2 O10 110.1(2) . . ?
O4 Zn2 N1 122.0(3) . . ?
O4 Zn2 N2 87.5(3) . . ?
O10 Zn2 O1 97.7(3) . . ?
O10 Zn2 N2 93.2(3) . . ?
N1 Zn2 O1 85.3(3) . . ?
N1 Zn2 O10 127.6(3) . . ?
N1 Zn2 N2 94.6(3) . . ?
Zn2 O1 Gd1 105.1(2) . . ?
C1 O1 Gd1 129.6(5) . . ?
C1 O1 Zn2 122.8(5) . . ?
C12 O2 N1 112.0(7) . . ?
N2 O3 C13 111.8(7) . . ?
Zn2 O4 Gd1 107.9(2) . . ?
C20 O4 Gd1 121.3(5) . . ?
C20 O4 Zn2 129.3(5) . . ?
Zn1 O5 Gd1 109.1(2) . . ?
C19 O5 Gd1 121.3(5) . . ?
C19 O5 Zn1 129.6(5) . . ?
N3 O6 C22 111.7(7) . . ?
N4 O7 C23 110.8(8) . . ?
Zn1 O8 Gd1 104.7(2) . . ?
C30 O8 Gd1 126.1(5) . . ?
C30 O8 Zn1 123.6(5) . . ?
Zn1 O9 H9 122.5(18) . . ?
C33 O9 Zn1 127.4(6) . . ?
C33 O9 H9 108.9(18) . . ?
N5 O10 Zn2 112.7(6) . . ?
O2 N1 Zn2 118.3(5) . . ?
C11 N1 Zn2 128.8(6) . . ?
C11 N1 O2 112.5(7) . . ?
O3 N2 Zn2 125.0(5) . . ?
C14 N2 Zn2 124.4(6) . . ?
C14 N2 O3 110.0(7) . . ?
O6 N3 Zn1 125.6(6) . . ?
C21 N3 Zn1 125.1(6) . . ?
C21 N3 O6 109.3(7) . . ?
O7 N4 Zn1 118.2(6) . . ?
C24 N4 Zn1 130.2(7) . . ?
C24 N4 O7 110.7(8) . . ?
O11 N5 O10 120.2(9) . . ?
O12 N5 O10 119.2(9) . . ?
O12 N5 O11 120.6(10) . . ?
O1 C1 C2 120.0(7) . . ?
O1 C1 C10 121.9(7) . . ?
C2 C1 C10 118.1(8) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(9) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(9) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.9(10) . . ?
C3 C4 C9 118.7(8) . . ?
C9 C4 C5 120.3(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(12) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(11) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 118.3 . . ?
C8 C7 C6 123.4(12) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(12) . . ?
C9 C8 H8 120.4 . . ?
C4 C9 C8 117.9(9) . . ?
C4 C9 C10 119.9(8) . . ?
C8 C9 C10 122.1(10) . . ?
C1 C10 C9 118.7(8) . . ?
C1 C10 C11 121.7(8) . . ?
C11 C10 C9 119.6(8) . . ?
N1 C11 C10 124.5(8) . . ?
N1 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
O2 C12 H12A 108.2 . . ?
O2 C12 H12B 108.2 . . ?
O2 C12 C13 116.5(8) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
O3 C13 C12 114.1(9) . . ?
O3 C13 H13A 108.7 . . ?
O3 C13 H13B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 H14 117.0 . . ?
N2 C14 C15 126.1(9) . . ?
C15 C14 H14 117.0 . . ?
C16 C15 C14 117.0(8) . . ?
C20 C15 C14 123.9(8) . . ?
C20 C15 C16 119.1(8) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(9) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(9) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C21 115.7(8) . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 C21 124.6(8) . . ?
O5 C19 C18 123.8(8) . . ?
O5 C19 C20 115.8(7) . . ?
C18 C19 C20 120.3(8) . . ?
O4 C20 C15 124.3(8) . . ?
O4 C20 C19 116.3(7) . . ?
C15 C20 C19 119.5(7) . . ?
N3 C21 C18 125.6(8) . . ?
N3 C21 H21 117.2 . . ?
C18 C21 H21 117.2 . . ?
O6 C22 H22A 108.6 . . ?
O6 C22 H22B 108.6 . . ?
O6 C22 C23 114.6(9) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
O7 C23 C22 113.7(8) . . ?
O7 C23 H23A 108.8 . . ?
O7 C23 H23B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 H24 117.2 . . ?
N4 C24 C25 125.5(9) . . ?
C25 C24 H24 117.2 . . ?
C24 C25 C26 126.2(12) . . ?
C30 C25 C24 120.9(9) . . ?
C30 C25 C26 112.8(12) . . ?
C26A C25 C24 113.3(13) . . ?
C26A C25 C30 125.2(14) . . ?
C27 C26 C25 124(2) . . ?
C31 C26 C25 114(2) . . ?
C31 C26 C27 122(2) . . ?
C26 C27 C32 121(2) . . ?
C28 C27 C26 114(2) . . ?
C28 C27 C32 124(2) . . ?
C27 C28 H28 115.7 . . ?
C27 C28 C29 128.5(16) . . ?
C29 C28 H28 115.7 . . ?
C29 C28 H28A 121.5 . . ?
C29 C28 C27A 116.9(15) . . ?
C27A C28 H28A 121.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(9) . . ?
C30 C29 H29 119.8 . . ?
O8 C30 C25 123.3(9) . . ?
O8 C30 C29 117.6(8) . . ?
C25 C30 C29 119.1(8) . . ?
C26 C31 H31 122.5 . . ?
C26 C31 C34 115(2) . . ?
C34 C31 H31 122.5 . . ?
C27 C32 H32 120.3 . . ?
C35 C32 C27 119(2) . . ?
C35 C32 H32 120.3 . . ?
O9 C33 H33A 108.8 . . ?
O9 C33 H33B 108.8 . . ?
O9 C33 H33C 107.0 . . ?
O9 C33 H33D 107.0 . . ?
H33A C33 H33B 107.7 . . ?
H33C C33 H33D 106.7 . . ?
C36 C33 O9 113.8(15) . . ?
C36 C33 H33A 108.8 . . ?
C36 C33 H33B 108.8 . . ?
C36A C33 O9 121.5(17) . . ?
C36A C33 H33C 107.0 . . ?
C36A C33 H33D 106.9 . . ?
C31 C34 H34 118.9 . . ?
C35 C34 C31 122(2) . . ?
C35 C34 H34 118.9 . . ?
C32 C35 C34 121(2) . . ?
C32 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Cl1 Cl1 C37 136.1(15) 5_766 . ?
C40 O18 H18 109.5 . . ?
O20 O19 N6 41(2) 2_756 2_756 ?
O20 O19 N6 120(3) 2_756 . ?
N6 O19 N6 91(2) . 2_756 ?
O19 O20 N6 104(3) 2_756 . ?
O18 N6 O19 152(3) . 2_756 ?
O19 N6 O18 125(3) . . ?
O19 N6 O20 117(3) . . ?
O20 N6 O18 118(3) . . ?
Cl1 C37 Cl2 108.0(18) . . ?
Cl1 C37 Cl4 109.7(16) . . ?
Cl1 C37 H37 108.6 . . ?
Cl2 C37 Cl4 113(2) . . ?
Cl2 C37 H37 108.6 . . ?
Cl4 C37 H37 108.6 . . ?
Cl3 C38 H38 105.4 . . ?
Cl5 C38 Cl3 111.1(18) . . ?
Cl5 C38 Cl6 117(2) . . ?
Cl5 C38 H38 105.4 . . ?
Cl6 C38 Cl3 111.6(19) . . ?
Cl6 C38 H38 105.4 . . ?
O18 C40 H40A 109.4 . . ?
O18 C40 H40B 109.4 . . ?
O18 C40 C41 111(3) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl7 C42 Cl9 109(3) . . ?
Cl7 C42 H42 104.2 . . ?
Cl8 C42 Cl7 121(3) . . ?
Cl8 C42 Cl9 113(3) . . ?
Cl8 C42 H42 104.2 . . ?
Cl9 C42 H42 104.2 . . ?
C26A C31A H31A 116.3 . . ?
C34A C31A H31A 116.3 . . ?
C34A C31A C26A 127(3) . . ?
C25 C26A C31A 134(2) . . ?
C25 C26A C27A 114(2) . . ?
C27A C26A C31A 111(2) . . ?
C26A C27A C28 121(2) . . ?
C26A C27A C32A 121(3) . . ?
C32A C27A C28 117(2) . . ?
C27A C32A H32A 121.3 . . ?
C35A C32A C27A 117(3) . . ?
C35A C32A H32A 121.3 . . ?
C32A C35A H35A 118.3 . . ?
C34A C35A C32A 123(3) . . ?
C34A C35A H35A 118.3 . . ?
C31A C34A C35A 118(3) . . ?
C31A C34A H34A 120.8 . . ?
C35A C34A H34A 120.8 . . ?

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
Gd1 O1 C1 C2 59.3(10) . . . . ?
Gd1 O1 C1 C10 -120.2(7) . . . . ?
Gd1 O4 C20 C15 -179.3(6) . . . . ?
Gd1 O4 C20 C19 -0.4(9) . . . . ?
Gd1 O5 C19 C18 172.5(6) . . . . ?
Gd1 O5 C19 C20 -7.3(9) . . . . ?
Gd1 O8 C30 C25 -111.5(8) . . . . ?
Gd1 O8 C30 C29 68.0(10) . . . . ?
Zn1 O5 C19 C18 -10.8(11) . . . . ?
Zn1 O5 C19 C20 169.5(5) . . . . ?
Zn1 O8 C30 C25 38.1(12) . . . . ?
Zn1 O8 C30 C29 -142.4(7) . . . . ?
Zn1 O9 C33 C36 -112.8(17) . . . . ?
Zn1 O9 C33 C36A 154(2) . . . . ?
Zn1 N3 C21 C18 -0.7(13) . . . . ?
Zn1 N4 C24 C25 7.9(16) . . . . ?
Zn2 O1 C1 C2 -141.4(7) . . . . ?
Zn2 O1 C1 C10 39.0(10) . . . . ?
Zn2 O4 C20 C15 -14.9(11) . . . . ?
Zn2 O4 C20 C19 164.1(5) . . . . ?
Zn2 O10 N5 O11 175.1(9) . . . . ?
Zn2 O10 N5 O12 -4.4(12) . . . . ?
Zn2 N1 C11 C10 3.0(14) . . . . ?
Zn2 N2 C14 C15 9.9(14) . . . . ?
O1 C1 C2 C3 -179.0(8) . . . . ?
O1 C1 C10 C9 177.0(8) . . . . ?
O1 C1 C10 C11 -3.8(13) . . . . ?
O2 N1 C11 C10 176.1(8) . . . . ?
O2 C12 C13 O3 63.3(11) . . . . ?
O3 N2 C14 C15 -178.4(9) . . . . ?
O5 C19 C20 O4 4.9(10) . . . . ?
O5 C19 C20 C15 -176.1(7) . . . . ?
O6 N3 C21 C18 179.1(8) . . . . ?
O6 C22 C23 O7 57.7(12) . . . . ?
O7 N4 C24 C25 176.4(9) . . . . ?
N1 O2 C12 C13 50.4(11) . . . . ?
N2 O3 C13 C12 -79.5(10) . . . . ?
N2 C14 C15 C16 -174.3(10) . . . . ?
N2 C14 C15 C20 6.0(15) . . . . ?
N3 O6 C22 C23 -85.4(9) . . . . ?
N4 O7 C23 C22 56.5(13) . . . . ?
N4 C24 C25 C26 161.6(15) . . . . ?
N4 C24 C25 C30 -12.9(16) . . . . ?
N4 C24 C25 C26A 175.5(16) . . . . ?
C1 C2 C3 C4 1.3(15) . . . . ?
C1 C10 C11 N1 -19.1(14) . . . . ?
C2 C1 C10 C9 -2.6(12) . . . . ?
C2 C1 C10 C11 176.6(8) . . . . ?
C2 C3 C4 C5 -178.3(9) . . . . ?
C2 C3 C4 C9 -1.1(15) . . . . ?
C3 C4 C5 C6 179.6(11) . . . . ?
C3 C4 C9 C8 179.8(10) . . . . ?
C3 C4 C9 C10 -0.9(14) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C9 C10 C1 2.7(13) . . . . ?
C4 C9 C10 C11 -176.4(9) . . . . ?
C5 C4 C9 C8 -3.0(15) . . . . ?
C5 C4 C9 C10 176.3(9) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C4 1.0(17) . . . . ?
C7 C8 C9 C10 -178.2(11) . . . . ?
C8 C9 C10 C1 -178.0(9) . . . . ?
C8 C9 C10 C11 2.8(14) . . . . ?
C9 C4 C5 C6 2.5(16) . . . . ?
C9 C10 C11 N1 160.0(9) . . . . ?
C10 C1 C2 C3 0.6(14) . . . . ?
C12 O2 N1 Zn2 -83.1(8) . . . . ?
C12 O2 N1 C11 102.9(9) . . . . ?
C13 O3 N2 Zn2 -9.3(11) . . . . ?
C13 O3 N2 C14 179.1(9) . . . . ?
C14 C15 C16 C17 -179.6(9) . . . . ?
C14 C15 C20 O4 -4.5(14) . . . . ?
C14 C15 C20 C19 176.6(8) . . . . ?
C15 C16 C17 C18 2.0(15) . . . . ?
C16 C15 C20 O4 175.8(8) . . . . ?
C16 C15 C20 C19 -3.1(12) . . . . ?
C16 C17 C18 C19 -1.1(14) . . . . ?
C16 C17 C18 C21 -178.5(9) . . . . ?
C17 C18 C19 O5 178.2(8) . . . . ?
C17 C18 C19 C20 -2.0(13) . . . . ?
C17 C18 C21 N3 -172.5(9) . . . . ?
C18 C19 C20 O4 -174.9(7) . . . . ?
C18 C19 C20 C15 4.1(12) . . . . ?
C19 C18 C21 N3 10.2(15) . . . . ?
C20 C15 C16 C17 0.1(14) . . . . ?
C21 C18 C19 O5 -4.6(13) . . . . ?
C21 C18 C19 C20 175.2(8) . . . . ?
C22 O6 N3 Zn1 -0.7(10) . . . . ?
C22 O6 N3 C21 179.5(8) . . . . ?
C23 O7 N4 Zn1 -83.8(9) . . . . ?
C23 O7 N4 C24 106.1(10) . . . . ?
C24 C25 C26 C27 -177(2) . . . . ?
C24 C25 C26 C31 7(3) . . . . ?
C24 C25 C30 O8 -11.9(14) . . . . ?
C24 C25 C30 C29 168.7(9) . . . . ?
C24 C25 C26A C31A 5(4) . . . . ?
C24 C25 C26A C27A -170(2) . . . . ?
C25 C26 C27 C28 8(4) . . . . ?
C25 C26 C27 C32 180(2) . . . . ?
C25 C26 C31 C34 177(2) . . . . ?
C25 C26A C27A C28 -8(4) . . . . ?
C25 C26A C27A C32A -179(3) . . . . ?
C26 C25 C30 O8 172.9(13) . . . . ?
C26 C25 C30 C29 -6.6(16) . . . . ?
C26 C27 C28 C29 -6(4) . . . . ?
C26 C27 C32 C35 7(4) . . . . ?
C26 C31 C34 C35 0(4) . . . . ?
C27 C26 C31 C34 0(4) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C27 C32 C35 C34 -6(4) . . . . ?
C28 C27 C32 C35 178(3) . . . . ?
C28 C29 C30 O8 -170.4(8) . . . . ?
C28 C29 C30 C25 9.0(14) . . . . ?
C28 C27A C32A C35A -180(3) . . . . ?
C29 C28 C27A C26A -2(4) . . . . ?
C29 C28 C27A C32A 170(2) . . . . ?
C30 C25 C26 C27 -2(3) . . . . ?
C30 C25 C26 C31 -178.5(18) . . . . ?
C30 C25 C26A C31A -166(3) . . . . ?
C30 C25 C26A C27A 19(3) . . . . ?
C31 C26 C27 C28 -175(3) . . . . ?
C31 C26 C27 C32 -4(4) . . . . ?
C31 C34 C35 C32 3(4) . . . . ?
C32 C27 C28 C29 -178(2) . . . . ?
Cl1 Cl1 C37 Cl2 -57(3) 5_766 . . . ?
Cl1 Cl1 C37 Cl4 67(3) 5_766 . . . ?
O19 O20 N6 O18 169(3) 2_756 . . . ?
O19 O20 N6 O19 -12(3) 2_756 . . . ?
O20 O19 N6 O18 134(4) 2_756 . . . ?
O20 O19 N6 O19 -52(5) 2_756 . . 2_756 ?
O20 O19 N6 O20 -45(5) 2_756 . . . ?
N6 O19 N6 O18 165.8(16) 2_756 . . . ?
N6 O19 N6 O19 -20(2) 2_756 . . 2_756 ?
N6 O19 N6 O20 -14(3) 2_756 . . . ?
C31A C26A C27A C28 176(2) . . . . ?
C31A C26A C27A C32A 5(4) . . . . ?
C26A C25 C30 O8 158.6(17) . . . . ?
C26A C25 C30 C29 -21(2) . . . . ?
C26A C31A C34A C35A -12(5) . . . . ?
C26A C27A C32A C35A -8(5) . . . . ?
C27A C28 C29 C30 1(2) . . . . ?
C27A C32A C35A C34A 2(5) . . . . ?
C32A C35A C34A C31A 8(5) . . . . ?
C34A C31A C26A C25 -170(3) . . . . ?
C34A C31A C26A C27A 6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dy
_database_code_depnum_ccdc_archive 'CCDC 1875824'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 Dy N10 O24 Zn4, C2 H2 Cl6, C2 H6 N O4'
_chemical_formula_sum            'C76 H72 Cl6 Dy N11 O28 Zn4'
_chemical_formula_weight         2224.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.9466(9)
_cell_length_b                   23.0127(12)
_cell_length_c                   24.9394(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.278(2)
_cell_angle_gamma                90
_cell_volume                     9063.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.609
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40263
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7981
_reflns_number_total             10506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10506
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+46.8786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl8-C42 = C42-Cl9
 1.7 with sigma of 0.02
 O9-H9
 0.85 with sigma of 0.01
 H24-H31A
 2.2 with sigma of 0.02
 C33-H9
 1.906924 with sigma of 0.02
 Zn1-H9
 2.576156 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C37, Cl1, Cl2, Cl4, Cl5, Cl3, C38, Cl6, Cl9, Cl7, C42, Cl8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C31, C32, C34, C35, C26A, C27A, C31A, C32A, C34A, C35A, C25, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, O20, O19, O18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H33C)=Sof(H33D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Fixed Sof: C26(0.5) C27(0.5) H28(0.5) H28A(0.5) C31(0.5) H31(0.5) C32(0.5)
 H32(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) Cl1(0.5) Cl2(0.5) Cl3(0.25)
 Cl4(0.5) Cl5(0.25) Cl6(0.25) H18(0.5) O19(0.5) O20(0.5) N6(0.5) C37(0.5)
 H37(0.5) C38(0.25) H38(0.25) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5)
 H41B(0.5) H41C(0.5) Cl7(0.25) Cl8(0.25) Cl9(0.25) C42(0.25) H42(0.25)
 C26A(0.5) C27A(0.5) C31A(0.5) H31A(0.5) C32A(0.5) H32A(0.5) C34A(0.5)
 H34A(0.5) C35A(0.5) H35A(0.5)
6.a Riding coordinates:
 O18(H18)
6.b Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C42(H42)
6.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,
 H33B), C33(H33C,H33D), C40(H40A,H40B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C16(H16),
 C17(H17), C21(H21), C24(H24), C28(H28), C28(H28A), C29(H29), C31(H31),
 C32(H32), C34(H34), C35(H35), C31A(H31A), C32A(H32A), C34A(H34A), C35A(H35A)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.500000 0.62447(2) 0.750000 0.01843(9) Uani 1 2 d S T P . .
Zn1 Zn 0.34218(3) 0.51606(2) 0.72459(3) 0.02660(14) Uani 1 1 d D . . . .
Zn2 Zn 0.52427(3) 0.72811(2) 0.65244(2) 0.02606(14) Uani 1 1 d . . . . .
O1 O 0.58935(19) 0.69725(13) 0.73444(14) 0.0243(7) Uani 1 1 d . . . . .
O2 O 0.4696(3) 0.84905(16) 0.66384(18) 0.0443(10) Uani 1 1 d . . . . .
O3 O 0.4343(3) 0.80571(18) 0.54176(17) 0.0503(11) Uani 1 1 d . . . . .
O4 O 0.44297(19) 0.66861(13) 0.65748(14) 0.0236(7) Uani 1 1 d . . . . .
O5 O 0.37943(19) 0.57686(13) 0.68415(14) 0.0249(7) Uani 1 1 d . . . . .
O6 O 0.2152(2) 0.43021(16) 0.63630(19) 0.0458(10) Uani 1 1 d . . . . .
O7 O 0.3870(2) 0.39348(17) 0.7130(2) 0.0628(15) Uani 1 1 d . . . . .
O8 O 0.43603(19) 0.55331(12) 0.79348(15) 0.0250(7) Uani 1 1 d . . . . .
O9 O 0.2479(2) 0.54120(17) 0.74975(18) 0.0415(10) Uani 1 1 d D . . . .
H9 H 0.1991(14) 0.526(2) 0.736(2) 0.062 Uiso 1 1 d DR . . . .
O10 O 0.5998(3) 0.69484(16) 0.61294(18) 0.0422(10) Uani 1 1 d . . . . .
O11 O 0.7254(3) 0.7033(2) 0.6095(3) 0.0836(19) Uani 1 1 d . . . . .
O12 O 0.6827(3) 0.76345(18) 0.6587(2) 0.0562(12) Uani 1 1 d . . . . .
N1 N 0.5335(3) 0.80670(17) 0.6902(2) 0.0337(10) Uani 1 1 d . . . . .
N2 N 0.4296(3) 0.75499(19) 0.57267(19) 0.0352(10) Uani 1 1 d . . . . .
N3 N 0.2608(3) 0.48322(18) 0.6446(2) 0.0330(10) Uani 1 1 d . . . . .
N4 N 0.4009(3) 0.44008(17) 0.7533(2) 0.0440(13) Uani 1 1 d . . . . .
N5 N 0.6705(3) 0.72077(19) 0.6274(2) 0.0432(12) Uani 1 1 d . . . . .
C1 C 0.6542(3) 0.72608(19) 0.7718(2) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.7248(3) 0.6947(2) 0.8074(2) 0.0288(11) Uani 1 1 d . . . . .
H2 H 0.725509 0.654511 0.803353 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7914(3) 0.7209(2) 0.8471(2) 0.0361(12) Uani 1 1 d . . . . .
H3 H 0.837293 0.698464 0.869348 0.043 Uiso 1 1 calc R . . . .
C4 C 0.7934(3) 0.7817(2) 0.8558(2) 0.0374(13) Uani 1 1 d . . . . .
C5 C 0.8645(4) 0.8091(3) 0.8973(3) 0.0547(17) Uani 1 1 d . . . . .
H5 H 0.910588 0.786900 0.919610 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8656(6) 0.8678(4) 0.9045(4) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.912550 0.885627 0.931420 0.098 Uiso 1 1 calc R . . . .
C7 C 0.7986(6) 0.9003(3) 0.8727(4) 0.095(3) Uani 1 1 d . . . . .
H7 H 0.800459 0.940175 0.878854 0.114 Uiso 1 1 calc R . . . .
C8 C 0.7279(5) 0.8769(3) 0.8316(3) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.682960 0.900681 0.810531 0.077 Uiso 1 1 calc R . . . .
C9 C 0.7240(4) 0.8152(2) 0.8214(3) 0.0399(13) Uani 1 1 d . . . . .
C10 C 0.6536(3) 0.7878(2) 0.7774(2) 0.0288(11) Uani 1 1 d . . . . .
C11 C 0.5860(4) 0.8231(2) 0.7397(2) 0.0349(12) Uani 1 1 d . . . . .
H11 H 0.579788 0.860401 0.751896 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4850(4) 0.8796(2) 0.6185(3) 0.0501(16) Uani 1 1 d . . . . .
H12A H 0.532893 0.905314 0.635619 0.060 Uiso 1 1 calc R . . . .
H12B H 0.436067 0.903673 0.598751 0.060 Uiso 1 1 calc R . . . .
C13 C 0.5024(4) 0.8427(3) 0.5746(3) 0.0470(15) Uani 1 1 d . . . . .
H13A H 0.516756 0.867908 0.548388 0.056 Uiso 1 1 calc R . . . .
H13B H 0.551551 0.818666 0.594190 0.056 Uiso 1 1 calc R . . . .
C14 C 0.3670(3) 0.7242(2) 0.5425(2) 0.0370(13) Uani 1 1 d . . . . .
H14 H 0.334997 0.737726 0.505933 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3410(3) 0.6695(2) 0.5603(2) 0.0322(11) Uani 1 1 d . . . . .
C16 C 0.2741(4) 0.6392(3) 0.5183(3) 0.0427(14) Uani 1 1 d . . . . .
H16 H 0.249830 0.654370 0.481382 0.051 Uiso 1 1 calc R . . . .
C17 C 0.2450(3) 0.5880(3) 0.5317(3) 0.0413(14) Uani 1 1 d . . . . .
H17 H 0.201756 0.568369 0.503412 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2787(3) 0.5646(2) 0.5869(2) 0.0346(12) Uani 1 1 d . . . . .
C19 C 0.3437(3) 0.5941(2) 0.6296(2) 0.0258(10) Uani 1 1 d . . . . .
C20 C 0.3770(3) 0.6462(2) 0.6153(2) 0.0251(10) Uani 1 1 d . . . . .
C21 C 0.2442(3) 0.5086(2) 0.5961(3) 0.0383(13) Uani 1 1 d . . . . .
H21 H 0.207083 0.489792 0.563722 0.046 Uiso 1 1 calc R . . . .
C22 C 0.2323(3) 0.3999(2) 0.6890(3) 0.0433(15) Uani 1 1 d . . . . .
H22A H 0.183880 0.375695 0.685745 0.052 Uiso 1 1 calc R . . . .
H22B H 0.238858 0.427972 0.719346 0.052 Uiso 1 1 calc R . . . .
C23 C 0.3095(4) 0.3625(2) 0.7062(4) 0.063(2) Uani 1 1 d . . . . .
H23A H 0.316077 0.343441 0.742323 0.076 Uiso 1 1 calc R . . . .
H23B H 0.301109 0.332423 0.677414 0.076 Uiso 1 1 calc R . . . .
C24 C 0.4583(3) 0.4281(2) 0.8005(3) 0.0520(19) Uani 1 1 d . . . . .
H24 H 0.481395 0.391004 0.804566 0.062 Uiso 1 1 calc DR . . . .
C25 C 0.4914(3) 0.4669(2) 0.8486(3) 0.0411(14) Uani 1 1 d . U . . .
C26 C 0.5396(10) 0.4476(7) 0.9125(7) 0.033(3) Uani 0.5 1 d . U . A 1
C27 C 0.5663(14) 0.4861(8) 0.9595(7) 0.036(3) Uani 0.5 1 d . U . A 1
C28 C 0.5394(4) 0.5386(3) 0.9469(3) 0.0503(15) Uani 1 1 d . U . . .
H28 H 0.554161 0.564630 0.977423 0.060 Uiso 0.5 1 calc R . . A 1
H28A H 0.550432 0.559046 0.980963 0.060 Uiso 0.5 1 calc R . . A 2
C29 C 0.4921(3) 0.5605(2) 0.8943(2) 0.0372(13) Uani 1 1 d . . . . .
H29 H 0.472262 0.598505 0.891551 0.045 Uiso 1 1 calc R . . . .
C30 C 0.4725(3) 0.5270(2) 0.8442(2) 0.0302(12) Uani 1 1 d . . . . .
C31 C 0.5651(9) 0.3894(7) 0.9210(7) 0.047(3) Uani 0.5 1 d . U . A 1
H31 H 0.550143 0.363394 0.890368 0.056 Uiso 0.5 1 calc R . . A 1
C32 C 0.6180(14) 0.4679(8) 1.0149(8) 0.051(4) Uani 0.5 1 d . U . A 1
H32 H 0.636039 0.494382 1.045056 0.061 Uiso 0.5 1 calc R . . A 1
C33 C 0.2518(4) 0.5815(3) 0.7947(3) 0.0594(19) Uani 1 1 d D . . . .
H33A H 0.305040 0.602466 0.805610 0.071 Uiso 0.537(16) 1 calc R . . B 1
H33B H 0.206628 0.609699 0.779198 0.071 Uiso 0.537(16) 1 calc R . . B 1
H33C H 0.270045 0.559894 0.830477 0.071 Uiso 0.463(16) 1 calc R . . B 2
H33D H 0.296432 0.609152 0.797540 0.071 Uiso 0.463(16) 1 calc R . . B 2
C34 C 0.6150(11) 0.3710(7) 0.9781(8) 0.062(4) Uani 0.5 1 d . U . A 1
H34 H 0.630028 0.332053 0.985010 0.075 Uiso 0.5 1 calc R . . A 1
C35 C 0.6416(11) 0.4109(7) 1.0239(7) 0.062(4) Uani 0.5 1 d . U . A 1
H35 H 0.675477 0.398413 1.060498 0.075 Uiso 0.5 1 calc R . . A 1
C36 C 0.2454(11) 0.5577(7) 0.8432(7) 0.079(6) Uani 0.537(16) 1 d . . . B 1
H36A H 0.187996 0.545659 0.835225 0.119 Uiso 0.537(16) 1 calc GR . . B 1
H36B H 0.261388 0.585995 0.873483 0.119 Uiso 0.537(16) 1 calc GR . . B 1
H36C H 0.282232 0.524608 0.854782 0.119 Uiso 0.537(16) 1 calc GR . . B 1
C36A C 0.1800(11) 0.6139(8) 0.7921(10) 0.091(8) Uani 0.463(16) 1 d . . . B 2
H36D H 0.167083 0.641797 0.761465 0.136 Uiso 0.463(16) 1 calc GR . . B 2
H36E H 0.191155 0.633750 0.827931 0.136 Uiso 0.463(16) 1 calc GR . . B 2
H36F H 0.132651 0.588176 0.785034 0.136 Uiso 0.463(16) 1 calc GR . . B 2
Cl1 Cl 1.0002(3) 0.49631(19) 0.52092(18) 0.0769(12) Uani 0.5 1 d . U . C 3
Cl2 Cl 1.0589(3) 0.6008(2) 0.5823(3) 0.1058(18) Uani 0.5 1 d . U . C 3
Cl3 Cl 0.8552(7) 0.5968(3) 0.5345(6) 0.069(3) Uani 0.25 1 d . U . D 1
Cl4 Cl 0.8787(4) 0.5690(5) 0.5473(4) 0.160(4) Uani 0.5 1 d . U . C 3
Cl5 Cl 0.9218(4) 0.7004(3) 0.5918(4) 0.066(2) Uani 0.25 1 d . U . D 1
Cl6 Cl 0.8063(4) 0.7046(3) 0.4749(3) 0.0626(19) Uani 0.25 1 d . U . D 1
O18 O 1.0916(3) 0.5008(3) 0.6999(3) 0.0753(16) Uani 1 1 d . U . . .
H18 H 1.063958 0.479575 0.712865 0.113 Uiso 0.5 1 d R . . E 1
O19 O 1.0684(11) 0.4732(7) 0.7722(7) 0.121(5) Uani 0.5 1 d . U . F 2
O20 O 0.9655(6) 0.4928(5) 0.6965(6) 0.087(4) Uani 0.5 1 d . U . F 2
N6 N 1.0430(7) 0.4884(5) 0.7240(6) 0.055(3) Uani 0.5 1 d . U . F 2
C37 C 0.9881(10) 0.5433(9) 0.5722(8) 0.092(6) Uani 0.5 1 d . U . C 3
H37 H 1.000968 0.522417 0.608614 0.110 Uiso 0.5 1 calc R . . C 3
C38 C 0.8365(10) 0.6687(7) 0.5413(8) 0.020(4) Uani 0.25 1 d . U . D 1
H38 H 0.789095 0.671409 0.554847 0.024 Uiso 0.25 1 calc R . . D 1
C40 C 1.0350(11) 0.5472(10) 0.6624(9) 0.103(7) Uani 0.5 1 d . . . F 1
H40A H 0.981288 0.530499 0.638257 0.123 Uiso 0.5 1 calc R . . F 1
H40B H 1.023946 0.577202 0.686169 0.123 Uiso 0.5 1 calc R . . F 1
C41 C 1.0758(13) 0.5703(11) 0.6293(9) 0.113(9) Uani 0.5 1 d . . . F 1
H41A H 1.087732 0.540097 0.606810 0.169 Uiso 0.5 1 calc GR . . F 1
H41B H 1.127827 0.587880 0.653611 0.169 Uiso 0.5 1 calc GR . . F 1
H41C H 1.040444 0.599200 0.604120 0.169 Uiso 0.5 1 calc GR . . F 1
Cl7 Cl 1.0252(7) 0.7540(3) 0.7010(7) 0.100(4) Uani 0.25 1 d . U . G -2
Cl8 Cl 0.9236(6) 0.7316(4) 0.7657(4) 0.069(2) Uani 0.25 1 d D U . G -2
Cl9 Cl 0.9554(4) 0.6400(2) 0.6999(3) 0.0526(17) Uani 0.25 1 d D U . G -2
C42 C 0.9396(18) 0.7146(7) 0.7049(10) 0.059(8) Uani 0.25 1 d D U . G -2
H42 H 0.889030 0.725901 0.672156 0.071 Uiso 0.25 1 calc R . . G -2
C26A C 0.5508(10) 0.4404(7) 0.8950(7) 0.035(3) Uani 0.5 1 d . U . A 2
C27A C 0.5745(14) 0.4741(8) 0.9447(8) 0.042(3) Uani 0.5 1 d . U . A 2
C31A C 0.5907(9) 0.3842(7) 0.9062(8) 0.064(4) Uani 0.5 1 d . U . A 2
H31A H 0.576515 0.360130 0.874085 0.077 Uiso 0.5 1 calc DR . . A 2
C32A C 0.6303(14) 0.4503(9) 0.9993(8) 0.063(5) Uani 0.5 1 d . U . A 2
H32A H 0.644429 0.471658 1.033169 0.076 Uiso 0.5 1 calc R . . A 2
C34A C 0.6388(10) 0.3630(7) 0.9494(9) 0.074(4) Uani 0.5 1 d . U . A 2
H34A H 0.660466 0.325877 0.949527 0.089 Uiso 0.5 1 calc R . . A 2
C35A C 0.6611(13) 0.3955(10) 0.9992(11) 0.080(5) Uani 0.5 1 d . U . A 2
H35A H 0.698048 0.379748 1.033466 0.096 Uiso 0.5 1 calc R . . 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 O1 2.382(3) . ?
Dy1 O1 2.382(3) 2_656 ?
Dy1 O4 2.382(3) 2_656 ?
Dy1 O4 2.382(3) . ?
Dy1 O5 2.374(3) 2_656 ?
Dy1 O5 2.374(3) . ?
Dy1 O8 2.426(3) . ?
Dy1 O8 2.426(3) 2_656 ?
Zn1 O5 1.959(3) . ?
Zn1 O8 2.058(3) . ?
Zn1 O9 2.002(4) . ?
Zn1 N3 2.110(4) . ?
Zn1 N4 2.011(4) . ?
Zn2 O1 2.065(3) . ?
Zn2 O4 1.979(3) . ?
Zn2 O10 2.027(4) . ?
Zn2 N1 2.019(4) . ?
Zn2 N2 2.144(4) . ?
O1 C1 1.331(5) . ?
O2 N1 1.427(5) . ?
O2 C12 1.434(7) . ?
O3 N2 1.417(5) . ?
O3 C13 1.428(7) . ?
O4 C20 1.330(6) . ?
O5 C19 1.334(6) . ?
O6 N3 1.419(5) . ?
O6 C22 1.423(7) . ?
O7 N4 1.429(6) . ?
O7 C23 1.449(7) . ?
O8 C30 1.334(6) . ?
O9 H9 0.851(9) . ?
O9 C33 1.438(7) . ?
O10 N5 1.269(6) . ?
O11 N5 1.236(6) . ?
O12 N5 1.225(6) . ?
N1 C11 1.288(7) . ?
N2 C14 1.271(7) . ?
N3 C21 1.280(7) . ?
N4 C24 1.255(8) . ?
C1 C2 1.404(7) . ?
C1 C10 1.428(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(8) . ?
C4 C5 1.420(8) . ?
C4 C9 1.409(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.349(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.439(7) . ?
C9 C10 1.441(7) . ?
C10 C11 1.440(7) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.496(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.455(8) . ?
C15 C16 1.416(7) . ?
C15 C20 1.390(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(8) . ?
C18 C19 1.399(7) . ?
C18 C21 1.466(8) . ?
C19 C20 1.424(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.493(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.436(9) . ?
C25 C26 1.568(18) . ?
C25 C30 1.416(7) . ?
C25 C26A 1.369(16) . ?
C26 C27 1.41(2) . ?
C26 C31 1.400(19) . ?
C27 C28 1.289(19) . ?
C27 C32 1.41(2) . ?
C28 H28 0.9300 . ?
C28 H28A 0.9300 . ?
C28 C29 1.362(8) . ?
C28 C27A 1.606(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(8) . ?
C31 H31 0.9300 . ?
C31 C34 1.43(2) . ?
C32 H32 0.9300 . ?
C32 C35 1.37(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C36 1.368(15) . ?
C33 C36A 1.409(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.41(2) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
Cl1 Cl1 1.055(8) 5_766 ?
Cl1 C37 1.74(2) . ?
Cl2 C37 1.740(16) . ?
Cl3 C38 1.705(18) . ?
Cl4 C37 1.83(2) . ?
Cl5 C38 1.700(18) . ?
Cl6 C38 1.752(19) . ?
O18 H18 0.8202 . ?
O18 N6 1.217(12) . ?
O18 C40 1.512(19) . ?
O19 O20 1.212(17) 2_756 ?
O19 N6 1.172(17) . ?
O20 N6 1.246(15) . ?
C37 H37 0.9800 . ?
C38 H38 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.36(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl7 C42 1.74(3) . ?
Cl8 C42 1.681(17) . ?
Cl9 C42 1.750(15) . ?
C42 H42 0.9800 . ?
C26A C27A 1.39(2) . ?
C26A C31A 1.439(19) . ?
C27A C32A 1.45(2) . ?
C31A H31A 0.9300 . ?
C31A C34A 1.20(2) . ?
C32A H32A 0.9300 . ?
C32A C35A 1.37(3) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.38(3) . ?
C35A H35A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Dy1 Zn1 90.458(18) . 2_656 ?
Zn2 Dy1 Zn1 128.368(14) 2_656 2_656 ?
Zn2 Dy1 Zn1 109.231(13) . 2_656 ?
Zn2 Dy1 Zn1 128.369(14) . . ?
Zn2 Dy1 Zn1 109.231(13) 2_656 . ?
Zn2 Dy1 Zn2 95.17(2) 2_656 . ?
O1 Dy1 Zn1 161.67(8) 2_656 2_656 ?
O1 Dy1 Zn1 92.35(7) 2_656 . ?
O1 Dy1 Zn1 161.67(8) . . ?
O1 Dy1 Zn1 92.35(7) . 2_656 ?
O1 Dy1 Zn2 34.33(8) . . ?
O1 Dy1 Zn2 34.33(8) 2_656 2_656 ?
O1 Dy1 Zn2 82.95(8) . 2_656 ?
O1 Dy1 Zn2 82.96(8) 2_656 . ?
O1 Dy1 O1 90.65(15) . 2_656 ?
O1 Dy1 O8 163.93(11) 2_656 2_656 ?
O1 Dy1 O8 89.32(11) 2_656 . ?
O1 Dy1 O8 89.32(11) . 2_656 ?
O1 Dy1 O8 163.93(11) . . ?
O4 Dy1 Zn1 119.23(8) . 2_656 ?
O4 Dy1 Zn1 119.23(8) 2_656 . ?
O4 Dy1 Zn1 96.46(7) . . ?
O4 Dy1 Zn1 96.45(7) 2_656 2_656 ?
O4 Dy1 Zn2 105.74(8) 2_656 . ?
O4 Dy1 Zn2 32.15(7) 2_656 2_656 ?
O4 Dy1 Zn2 105.74(8) . 2_656 ?
O4 Dy1 Zn2 32.14(7) . . ?
O4 Dy1 O1 66.47(11) . . ?
O4 Dy1 O1 66.47(11) 2_656 2_656 ?
O4 Dy1 O1 78.43(11) 2_656 . ?
O4 Dy1 O1 78.44(11) . 2_656 ?
O4 Dy1 O4 129.51(15) . 2_656 ?
O4 Dy1 O8 129.12(11) . . ?
O4 Dy1 O8 129.11(11) 2_656 2_656 ?
O4 Dy1 O8 86.84(11) 2_656 . ?
O4 Dy1 O8 86.84(11) . 2_656 ?
O5 Dy1 Zn1 101.72(8) 2_656 . ?
O5 Dy1 Zn1 31.45(8) 2_656 2_656 ?
O5 Dy1 Zn1 31.45(8) . . ?
O5 Dy1 Zn1 101.72(8) . 2_656 ?
O5 Dy1 Zn2 96.96(8) . . ?
O5 Dy1 Zn2 120.09(8) 2_656 . ?
O5 Dy1 Zn2 120.09(8) . 2_656 ?
O5 Dy1 Zn2 96.96(8) 2_656 2_656 ?
O5 Dy1 O1 130.55(11) 2_656 2_656 ?
O5 Dy1 O1 130.55(11) . . ?
O5 Dy1 O1 89.93(11) . 2_656 ?
O5 Dy1 O1 89.93(11) 2_656 . ?
O5 Dy1 O4 65.28(11) 2_656 2_656 ?
O5 Dy1 O4 144.27(11) . 2_656 ?
O5 Dy1 O4 65.28(11) . . ?
O5 Dy1 O4 144.27(11) 2_656 . ?
O5 Dy1 O5 125.04(15) 2_656 . ?
O5 Dy1 O8 65.53(11) . . ?
O5 Dy1 O8 65.53(11) 2_656 2_656 ?
O5 Dy1 O8 77.96(10) 2_656 . ?
O5 Dy1 O8 77.96(10) . 2_656 ?
O8 Dy1 Zn1 34.29(8) . . ?
O8 Dy1 Zn1 34.29(8) 2_656 2_656 ?
O8 Dy1 Zn1 82.85(7) . 2_656 ?
O8 Dy1 Zn1 82.85(7) 2_656 . ?
O8 Dy1 Zn2 160.95(8) . . ?
O8 Dy1 Zn2 160.95(8) 2_656 2_656 ?
O8 Dy1 Zn2 88.01(8) 2_656 . ?
O8 Dy1 Zn2 88.01(8) . 2_656 ?
O8 Dy1 O8 95.10(15) 2_656 . ?
O5 Zn1 O8 80.58(13) . . ?
O5 Zn1 O9 113.45(16) . . ?
O5 Zn1 N3 89.51(16) . . ?
O5 Zn1 N4 126.47(17) . . ?
O8 Zn1 N3 168.61(16) . . ?
O9 Zn1 O8 94.63(14) . . ?
O9 Zn1 N3 94.46(16) . . ?
O9 Zn1 N4 119.2(2) . . ?
N4 Zn1 O8 86.12(16) . . ?
N4 Zn1 N3 95.41(19) . . ?
O1 Zn2 N2 165.62(15) . . ?
O4 Zn2 O1 80.39(12) . . ?
O4 Zn2 O10 110.26(14) . . ?
O4 Zn2 N1 121.86(16) . . ?
O4 Zn2 N2 87.39(15) . . ?
O10 Zn2 O1 98.45(15) . . ?
O10 Zn2 N2 92.86(18) . . ?
N1 Zn2 O1 85.58(15) . . ?
N1 Zn2 O10 127.58(17) . . ?
N1 Zn2 N2 94.57(17) . . ?
Zn2 O1 Dy1 105.10(13) . . ?
C1 O1 Dy1 130.4(3) . . ?
C1 O1 Zn2 122.0(3) . . ?
N1 O2 C12 112.0(4) . . ?
N2 O3 C13 111.8(4) . . ?
Zn2 O4 Dy1 108.03(13) . . ?
C20 O4 Dy1 122.0(3) . . ?
C20 O4 Zn2 128.5(3) . . ?
Zn1 O5 Dy1 109.32(15) . . ?
C19 O5 Dy1 121.8(3) . . ?
C19 O5 Zn1 128.8(3) . . ?
N3 O6 C22 111.6(4) . . ?
N4 O7 C23 111.3(5) . . ?
Zn1 O8 Dy1 104.09(14) . . ?
C30 O8 Dy1 126.9(3) . . ?
C30 O8 Zn1 123.7(3) . . ?
Zn1 O9 H9 121.7(15) . . ?
C33 O9 Zn1 127.9(3) . . ?
C33 O9 H9 110.1(15) . . ?
N5 O10 Zn2 112.5(3) . . ?
O2 N1 Zn2 118.6(3) . . ?
C11 N1 Zn2 128.2(3) . . ?
C11 N1 O2 112.7(4) . . ?
O3 N2 Zn2 124.8(3) . . ?
C14 N2 Zn2 124.8(4) . . ?
C14 N2 O3 109.8(4) . . ?
O6 N3 Zn1 125.5(4) . . ?
C21 N3 Zn1 125.1(3) . . ?
C21 N3 O6 109.4(4) . . ?
O7 N4 Zn1 117.9(4) . . ?
C24 N4 Zn1 129.7(4) . . ?
C24 N4 O7 111.6(5) . . ?
O11 N5 O10 120.1(5) . . ?
O12 N5 O10 118.8(5) . . ?
O12 N5 O11 121.1(5) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C10 122.1(4) . . ?
C2 C1 C10 119.0(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.2(6) . . ?
C9 C4 C3 118.7(5) . . ?
C9 C4 C5 120.0(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.8(7) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(7) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 117.3(5) . . ?
C4 C9 C10 120.1(5) . . ?
C8 C9 C10 122.6(6) . . ?
C1 C10 C9 118.5(5) . . ?
C1 C10 C11 121.9(4) . . ?
C11 C10 C9 119.6(4) . . ?
N1 C11 C10 124.8(4) . . ?
N1 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
O2 C12 H12A 108.3 . . ?
O2 C12 H12B 108.3 . . ?
O2 C12 C13 116.0(5) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
O3 C13 C12 115.2(5) . . ?
O3 C13 H13A 108.5 . . ?
O3 C13 H13B 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 H14 117.2 . . ?
N2 C14 C15 125.6(5) . . ?
C15 C14 H14 117.2 . . ?
C16 C15 C14 116.7(5) . . ?
C20 C15 C14 124.2(5) . . ?
C20 C15 C16 119.1(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 C21 116.8(5) . . ?
C19 C18 C21 123.8(5) . . ?
O5 C19 C18 124.9(5) . . ?
O5 C19 C20 115.5(4) . . ?
C18 C19 C20 119.5(5) . . ?
O4 C20 C15 124.9(4) . . ?
O4 C20 C19 115.1(4) . . ?
C15 C20 C19 120.0(4) . . ?
N3 C21 C18 125.8(5) . . ?
N3 C21 H21 117.1 . . ?
C18 C21 H21 117.1 . . ?
O6 C22 H22A 108.7 . . ?
O6 C22 H22B 108.7 . . ?
O6 C22 C23 114.4(6) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
O7 C23 C22 114.3(5) . . ?
O7 C23 H23A 108.7 . . ?
O7 C23 H23B 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N4 C24 H24 117.2 . . ?
N4 C24 C25 125.6(5) . . ?
C25 C24 H24 117.2 . . ?
C24 C25 C26 125.1(7) . . ?
C30 C25 C24 122.2(5) . . ?
C30 C25 C26 112.1(8) . . ?
C26A C25 C24 112.0(8) . . ?
C26A C25 C30 125.2(9) . . ?
C27 C26 C25 124.0(13) . . ?
C31 C26 C25 116.3(14) . . ?
C31 C26 C27 119.3(15) . . ?
C28 C27 C26 114.2(15) . . ?
C28 C27 C32 123.9(15) . . ?
C32 C27 C26 121.9(15) . . ?
C27 C28 H28 116.0 . . ?
C27 C28 C29 127.9(10) . . ?
C29 C28 H28 116.0 . . ?
C29 C28 H28A 123.0 . . ?
C29 C28 C27A 114.0(9) . . ?
C27A C28 H28A 123.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(6) . . ?
C30 C29 H29 119.3 . . ?
O8 C30 C25 122.1(5) . . ?
O8 C30 C29 118.3(4) . . ?
C29 C30 C25 119.6(5) . . ?
C26 C31 H31 120.9 . . ?
C26 C31 C34 118.2(16) . . ?
C34 C31 H31 120.9 . . ?
C27 C32 H32 120.4 . . ?
C35 C32 C27 119.3(17) . . ?
C35 C32 H32 120.4 . . ?
O9 C33 H33A 108.4 . . ?
O9 C33 H33B 108.4 . . ?
O9 C33 H33C 107.1 . . ?
O9 C33 H33D 107.1 . . ?
H33A C33 H33B 107.4 . . ?
H33C C33 H33D 106.8 . . ?
C36 C33 O9 115.7(9) . . ?
C36 C33 H33A 108.4 . . ?
C36 C33 H33B 108.4 . . ?
C36A C33 O9 120.7(10) . . ?
C36A C33 H33C 107.1 . . ?
C36A C33 H33D 107.1 . . ?
C31 C34 H34 119.5 . . ?
C35 C34 C31 121.0(13) . . ?
C35 C34 H34 119.5 . . ?
C32 C35 C34 120.3(15) . . ?
C32 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Cl1 Cl1 C37 131.7(9) 5_766 . ?
C40 O18 H18 109.8 . . ?
N6 O19 O20 117.8(15) . 2_756 ?
O19 O20 N6 105.5(16) 2_756 . ?
O18 N6 O20 118.4(14) . . ?
O19 N6 O18 120.9(14) . . ?
O19 N6 O20 120.7(14) . . ?
Cl1 C37 Cl4 109.1(9) . . ?
Cl1 C37 H37 109.2 . . ?
Cl2 C37 Cl1 108.6(10) . . ?
Cl2 C37 Cl4 111.4(12) . . ?
Cl2 C37 H37 109.2 . . ?
Cl4 C37 H37 109.2 . . ?
Cl3 C38 Cl6 111.4(11) . . ?
Cl3 C38 H38 107.5 . . ?
Cl5 C38 Cl3 110.6(10) . . ?
Cl5 C38 Cl6 112.1(11) . . ?
Cl5 C38 H38 107.5 . . ?
Cl6 C38 H38 107.5 . . ?
O18 C40 H40A 110.2 . . ?
O18 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 O18 107.6(16) . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl7 C42 Cl9 110.8(12) . . ?
Cl7 C42 H42 108.1 . . ?
Cl8 C42 Cl7 109.9(14) . . ?
Cl8 C42 Cl9 111.7(10) . . ?
Cl8 C42 H42 108.1 . . ?
Cl9 C42 H42 108.1 . . ?
C25 C26A C27A 112.9(13) . . ?
C25 C26A C31A 135.5(15) . . ?
C27A C26A C31A 111.4(14) . . ?
C26A C27A C28 123.6(14) . . ?
C26A C27A C32A 120.2(16) . . ?
C32A C27A C28 116.0(16) . . ?
C26A C31A H31A 114.3 . . ?
C34A C31A C26A 131(2) . . ?
C34A C31A H31A 114.3 . . ?
C27A C32A H32A 121.1 . . ?
C35A C32A C27A 117.7(19) . . ?
C35A C32A H32A 121.1 . . ?
C31A C34A H34A 121.1 . . ?
C31A C34A C35A 117.8(18) . . ?
C35A C34A H34A 121.1 . . ?
C32A C35A C34A 121.5(18) . . ?
C32A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 60.1(6) . . . . ?
Dy1 O1 C1 C10 -118.9(4) . . . . ?
Dy1 O4 C20 C15 -179.6(4) . . . . ?
Dy1 O4 C20 C19 -0.2(5) . . . . ?
Dy1 O5 C19 C18 172.7(4) . . . . ?
Dy1 O5 C19 C20 -6.4(5) . . . . ?
Dy1 O8 C30 C25 -111.8(4) . . . . ?
Dy1 O8 C30 C29 68.6(5) . . . . ?
Zn1 O5 C19 C18 -11.6(7) . . . . ?
Zn1 O5 C19 C20 169.3(3) . . . . ?
Zn1 O8 C30 C25 38.4(6) . . . . ?
Zn1 O8 C30 C29 -141.3(4) . . . . ?
Zn1 O9 C33 C36 -108.3(10) . . . . ?
Zn1 O9 C33 C36A 152.1(12) . . . . ?
Zn1 N3 C21 C18 0.3(8) . . . . ?
Zn1 N4 C24 C25 5.9(10) . . . . ?
Zn2 O1 C1 C2 -140.5(4) . . . . ?
Zn2 O1 C1 C10 40.5(6) . . . . ?
Zn2 O4 C20 C15 -14.9(7) . . . . ?
Zn2 O4 C20 C19 164.4(3) . . . . ?
Zn2 O10 N5 O11 175.7(5) . . . . ?
Zn2 O10 N5 O12 -4.9(7) . . . . ?
Zn2 N1 C11 C10 3.6(8) . . . . ?
Zn2 N2 C14 C15 9.8(8) . . . . ?
O1 C1 C2 C3 -178.2(5) . . . . ?
O1 C1 C10 C9 176.2(5) . . . . ?
O1 C1 C10 C11 -5.5(7) . . . . ?
O2 N1 C11 C10 176.1(5) . . . . ?
O2 C12 C13 O3 63.3(7) . . . . ?
O3 N2 C14 C15 -178.8(5) . . . . ?
O5 C19 C20 O4 4.1(6) . . . . ?
O5 C19 C20 C15 -176.5(4) . . . . ?
O6 N3 C21 C18 179.5(5) . . . . ?
O6 C22 C23 O7 58.7(8) . . . . ?
O7 N4 C24 C25 175.7(5) . . . . ?
N1 O2 C12 C13 50.2(7) . . . . ?
N2 O3 C13 C12 -79.5(6) . . . . ?
N2 C14 C15 C16 -174.4(6) . . . . ?
N2 C14 C15 C20 6.3(9) . . . . ?
N3 O6 C22 C23 -85.1(5) . . . . ?
N4 O7 C23 C22 55.9(8) . . . . ?
N4 C24 C25 C26 158.8(8) . . . . ?
N4 C24 C25 C30 -11.6(10) . . . . ?
N4 C24 C25 C26A 177.1(9) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C1 C10 C11 N1 -18.8(8) . . . . ?
C2 C1 C10 C9 -2.8(7) . . . . ?
C2 C1 C10 C11 175.6(5) . . . . ?
C2 C3 C4 C5 -179.1(6) . . . . ?
C2 C3 C4 C9 -0.7(8) . . . . ?
C3 C4 C5 C6 179.2(7) . . . . ?
C3 C4 C9 C8 179.7(6) . . . . ?
C3 C4 C9 C10 -1.3(8) . . . . ?
C4 C5 C6 C7 0.7(14) . . . . ?
C4 C9 C10 C1 3.1(8) . . . . ?
C4 C9 C10 C11 -175.3(5) . . . . ?
C5 C4 C9 C8 -1.9(9) . . . . ?
C5 C4 C9 C10 177.1(5) . . . . ?
C5 C6 C7 C8 -1.1(17) . . . . ?
C6 C7 C8 C9 -0.1(15) . . . . ?
C7 C8 C9 C4 1.6(11) . . . . ?
C7 C8 C9 C10 -177.4(8) . . . . ?
C8 C9 C10 C1 -178.0(6) . . . . ?
C8 C9 C10 C11 3.6(9) . . . . ?
C9 C4 C5 C6 0.8(10) . . . . ?
C9 C10 C11 N1 159.5(5) . . . . ?
C10 C1 C2 C3 0.8(8) . . . . ?
C12 O2 N1 Zn2 -82.7(5) . . . . ?
C12 O2 N1 C11 104.1(5) . . . . ?
C13 O3 N2 Zn2 -10.3(6) . . . . ?
C13 O3 N2 C14 178.3(5) . . . . ?
C14 C15 C16 C17 -179.0(5) . . . . ?
C14 C15 C20 O4 -4.5(8) . . . . ?
C14 C15 C20 C19 176.1(5) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C16 C15 C20 O4 176.2(5) . . . . ?
C16 C15 C20 C19 -3.1(7) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C16 C17 C18 C21 -178.4(5) . . . . ?
C17 C18 C19 O5 178.2(5) . . . . ?
C17 C18 C19 C20 -2.8(7) . . . . ?
C17 C18 C21 N3 -172.5(5) . . . . ?
C18 C19 C20 O4 -175.0(4) . . . . ?
C18 C19 C20 C15 4.4(7) . . . . ?
C19 C18 C21 N3 9.2(9) . . . . ?
C20 C15 C16 C17 0.4(8) . . . . ?
C21 C18 C19 O5 -3.6(8) . . . . ?
C21 C18 C19 C20 175.4(5) . . . . ?
C22 O6 N3 Zn1 -1.6(5) . . . . ?
C22 O6 N3 C21 179.2(4) . . . . ?
C23 O7 N4 Zn1 -83.5(6) . . . . ?
C23 O7 N4 C24 105.3(6) . . . . ?
C24 C25 C26 C27 -175.5(13) . . . . ?
C24 C25 C26 C31 12.2(16) . . . . ?
C24 C25 C30 O8 -12.3(8) . . . . ?
C24 C25 C30 C29 167.3(5) . . . . ?
C24 C25 C26A C27A -171.0(11) . . . . ?
C24 C25 C26A C31A 3(2) . . . . ?
C25 C26 C27 C28 8(2) . . . . ?
C25 C26 C27 C32 -172.2(17) . . . . ?
C25 C26 C31 C34 175.2(13) . . . . ?
C25 C26A C27A C28 -3(2) . . . . ?
C25 C26A C27A C32A 173.6(17) . . . . ?
C25 C26A C31A C34A -174.6(18) . . . . ?
C26 C25 C30 O8 176.1(7) . . . . ?
C26 C25 C30 C29 -4.3(9) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C26 C27 C32 C35 -2(3) . . . . ?
C26 C31 C34 C35 -4(3) . . . . ?
C27 C26 C31 C34 2(2) . . . . ?
C27 C28 C29 C30 -6.0(16) . . . . ?
C27 C32 C35 C34 1(3) . . . . ?
C28 C27 C32 C35 178.7(19) . . . . ?
C28 C29 C30 O8 -171.0(5) . . . . ?
C28 C29 C30 C25 9.4(8) . . . . ?
C28 C27A C32A C35A 179.8(17) . . . . ?
C29 C28 C27A C26A -8(2) . . . . ?
C29 C28 C27A C32A 175.9(14) . . . . ?
C30 C25 C26 C27 -4.2(17) . . . . ?
C30 C25 C26 C31 -176.6(10) . . . . ?
C30 C25 C26A C27A 18.0(16) . . . . ?
C30 C25 C26A C31A -167.6(14) . . . . ?
C31 C26 C27 C28 179.8(15) . . . . ?
C31 C26 C27 C32 0(3) . . . . ?
C31 C34 C35 C32 2(3) . . . . ?
C32 C27 C28 C29 177.2(16) . . . . ?
Cl1 Cl1 C37 Cl2 -51.9(16) 5_766 . . . ?
Cl1 Cl1 C37 Cl4 69.6(14) 5_766 . . . ?
O19 O20 N6 O18 174.0(12) 2_756 . . . ?
O19 O20 N6 O19 -6.7(17) 2_756 . . . ?
O20 O19 N6 O18 137.1(15) 2_756 . . . ?
O20 O19 N6 O20 -42(2) 2_756 . . . ?
C26A C25 C30 O8 157.9(9) . . . . ?
C26A C25 C30 C29 -22.5(11) . . . . ?
C26A C27A C32A C35A 3(3) . . . . ?
C26A C31A C34A C35A 2(3) . . . . ?
C27A C28 C29 C30 3.9(11) . . . . ?
C27A C26A C31A C34A 0(3) . . . . ?
C27A C32A C35A C34A -2(3) . . . . ?
C31A C26A C27A C28 -178.7(15) . . . . ?
C31A C26A C27A C32A -2(2) . . . . ?
C31A C34A C35A C32A -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
