# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Zn2La
_database_code_depnum_ccdc_archive 'CCDC 1515477'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H59 La N4 O14 Zn2, 2(N O3), C H4 O, 2[CH4O], 1[C4H8O]'
_chemical_formula_sum            'C69 H79 La N6 O24 Zn2'
_chemical_formula_weight         1646.07
_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'
La La -0.2871 2.4523 '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                   12.6542(8)
_cell_length_b                   13.2334(8)
_cell_length_c                   21.8815(9)
_cell_angle_alpha                85.739(4)
_cell_angle_beta                 87.260(4)
_cell_angle_gamma                61.849(6)
_cell_volume                     3221.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7770
_cell_measurement_theta_min      2.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.80754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          .037
_exptl_crystal_size_mid          .027
_exptl_crystal_size_min          .021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku saturn 724 mode 4'
_diffrn_measurement_method       'ω and φ scans'
_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                10431
_reflns_number_total             13160
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         13160
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.058
_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)+(0.0624P)²+2.3727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O73-H73
 0.85 with sigma of 0.01
 O33-H33
 0.85 with sigma of 0.01
 O13-H13
 0.85 with sigma of 0.01
 O74-H74
 0.85 with sigma of 0.01
 C84-H73
 1.893005 with sigma of 0.02
 Zn2-H73
 2.837977 with sigma of 0.02
 C44-H33
 1.899201 with sigma of 0.02
 Zn1-H33
 2.891688 with sigma of 0.02
 C24-H13
 1.893238 with sigma of 0.02
 Zn1-H13
 2.892918 with sigma of 0.02
 C64-H74
 1.888406 with sigma of 0.02
 Zn2-H74
 2.914714 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B), C44(H44A,H44B), C64(H64A,H64B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C37(H37), C13(H13A), C39(H39), C77(H77), C53(H53), C15(H15),
 C17(H17), C40(H40), C14(H14), C55(H55), C73(H73A), C41(H41), C75(H75),
 C20(H20), C81(H81), C22(H22), C79(H79), C80(H80), C19(H19), C35(H35), C61(H61),
  C62(H62), C33(H33A), C82(H82), C74(H74A), C60(H60), C57(H57), C42(H42),
 C34(H34), C21(H21), C59(H59)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C92(H92A,H92B,H92C), C65(H65A,H65B,H65C), C85(H85A,H85B,
 H85C), C45(H45A,H45B,H45C), C1S(H1SA,H1SB,H1SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
La1 La 0.61055(2) 0.61123(2) 0.23732(2) 0.02168(9) Uani 1 1 d . . . . .
Zn1 Zn 0.42630(4) 0.47275(4) 0.28895(2) 0.02268(13) Uani 1 1 d D . . . .
Zn2 Zn 0.75009(4) 0.79343(4) 0.18729(2) 0.02332(13) Uani 1 1 d D . . . .
O11 O 0.4886(3) 0.5140(2) 0.20816(13) 0.0228(6) Uani 1 1 d . . . . .
O12 O 0.6361(3) 0.5307(2) 0.12566(14) 0.0254(7) Uani 1 1 d . . . . .
O73 O 0.9265(3) 0.6352(3) 0.19232(15) 0.0290(7) Uani 1 1 d D . . . .
H73 H 0.932(3) 0.5739(13) 0.2131(13) 0.044 Uiso 1 1 d DR . . . .
O33 O 0.5958(3) 0.3010(3) 0.27977(14) 0.0269(7) Uani 1 1 d D . . . .
H33 H 0.6566(15) 0.297(2) 0.2583(13) 0.040 Uiso 1 1 d DR . . . .
O92 O 0.8358(3) 0.4881(3) 0.21433(15) 0.0303(7) Uani 1 1 d . . . . .
O32 O 0.4749(3) 0.7801(2) 0.31288(14) 0.0279(7) Uani 1 1 d . . . . .
O31 O 0.4808(3) 0.5842(2) 0.31437(13) 0.0244(7) Uani 1 1 d . . . . .
O72 O 0.4207(3) 0.7652(2) 0.17271(14) 0.0259(7) Uani 1 1 d . . . . .
O52 O 0.7176(3) 0.5625(3) 0.34530(14) 0.0270(7) Uani 1 1 d . . . . .
O51 O 0.7213(3) 0.7165(2) 0.26647(13) 0.0243(7) Uani 1 1 d . . . . .
O13 O 0.2388(3) 0.6091(3) 0.30982(15) 0.0296(7) Uani 1 1 d D . . . .
H13 H 0.2146(18) 0.657(3) 0.3382(16) 0.044 Uiso 1 1 d DR . . . .
O71 O 0.6303(3) 0.7461(2) 0.16213(13) 0.0233(7) Uani 1 1 d . . . . .
O91 O 0.7421(3) 0.3939(3) 0.25060(16) 0.0333(8) Uani 1 1 d . . . . .
O74 O 0.5989(3) 0.9790(3) 0.16973(16) 0.0315(8) Uani 1 1 d D . . . .
H74 H 0.5239(9) 0.9988(18) 0.170(2) 0.047 Uiso 1 1 d DR . . . .
O2 O 0.1725(3) 0.5675(3) 0.45670(18) 0.0459(9) Uani 1 1 d . . . . .
N71 N 0.7940(3) 0.7965(3) 0.09445(17) 0.0248(8) Uani 1 1 d . . . . .
N31 N 0.4424(3) 0.4129(3) 0.37994(17) 0.0229(8) Uani 1 1 d . . . . .
O3 O 0.1257(3) 0.7311(3) 0.40950(17) 0.0428(9) Uani 1 1 d . . . . .
N11 N 0.3367(3) 0.4098(3) 0.24201(17) 0.0237(8) Uani 1 1 d . . . . .
N51 N 0.8111(3) 0.8783(3) 0.23677(17) 0.0241(8) Uani 1 1 d . . . . .
O1 O 0.0730(4) 0.7223(4) 0.50437(18) 0.0592(11) Uani 1 1 d . . . . .
N1 N 0.1241(4) 0.6721(4) 0.4575(2) 0.0397(10) Uani 1 1 d . . . . .
C12 C 0.5779(4) 0.4707(3) 0.1107(2) 0.0239(9) Uani 1 1 d . . . . .
O6 O 0.3263(4) 1.1721(4) 0.1240(2) 0.0563(11) Uani 1 1 d . . . . .
C38 C 0.4572(4) 0.2998(4) 0.3951(2) 0.0249(10) Uani 1 1 d . . . . .
C54 C 0.8511(4) 0.6905(4) 0.4394(2) 0.0309(11) Uani 1 1 d . . . . .
H54 H 0.877617 0.685324 0.479025 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4997(4) 0.4638(3) 0.15636(19) 0.0205(9) Uani 1 1 d . . . . .
C25 C 0.7263(4) 0.5290(4) 0.0824(2) 0.0307(11) Uani 1 1 d . . . . .
H25A H 0.764428 0.569565 0.097803 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.689539 0.565304 0.043937 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.785126 0.450946 0.076559 0.046 Uiso 1 1 calc GR . . . .
C36 C 0.4112(4) 0.5926(4) 0.4193(2) 0.0227(9) Uani 1 1 d . . . . .
O4 O 0.3637(4) 1.0262(3) 0.1849(2) 0.0539(11) Uani 1 1 d . . . . .
C37 C 0.4211(4) 0.4786(4) 0.4244(2) 0.0237(9) Uani 1 1 d . . . . .
H37 H 0.411241 0.450505 0.463318 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5928(4) 0.4226(4) 0.0554(2) 0.0264(10) Uani 1 1 d . . . . .
H13A H 0.645834 0.428106 0.026151 0.032 Uiso 1 1 calc R . . . .
C39 C 0.3757(4) 0.2832(4) 0.4331(2) 0.0274(10) Uani 1 1 d . . . . .
H39 H 0.308795 0.346046 0.448084 0.033 Uiso 1 1 calc R . . . .
C91 C 0.8376(4) 0.3949(4) 0.2332(2) 0.0270(10) Uani 1 1 d . . . . .
C77 C 0.7192(4) 0.8187(3) 0.0518(2) 0.0248(10) Uani 1 1 d . . . . .
H77 H 0.744003 0.828690 0.012139 0.030 Uiso 1 1 calc R . . . .
C53 C 0.8064(4) 0.6185(4) 0.4240(2) 0.0281(10) Uani 1 1 d . . . . .
H53 H 0.805028 0.563415 0.452514 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4528(4) 0.3566(4) 0.0859(2) 0.0287(10) Uani 1 1 d . . . . .
H15 H 0.410273 0.318249 0.077238 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3579(4) 0.3830(3) 0.1866(2) 0.0222(9) Uani 1 1 d . . . . .
H17 H 0.318479 0.345666 0.172027 0.027 Uiso 1 1 calc R . . . .
C76 C 0.6001(4) 0.8298(4) 0.0588(2) 0.0241(9) Uani 1 1 d . . . . .
C40 C 0.3937(4) 0.1723(4) 0.4491(2) 0.0332(11) Uani 1 1 d . . . . .
H40 H 0.339634 0.160746 0.475164 0.040 Uiso 1 1 calc R . . . .
O5 O 0.1958(4) 1.1107(4) 0.1362(3) 0.0715(14) Uani 1 1 d . . . . .
C72 C 0.4455(4) 0.8070(3) 0.11717(19) 0.0209(9) Uani 1 1 d . . . . .
C63 C 0.7333(4) 1.0593(4) 0.1776(2) 0.0249(10) Uani 1 1 d . . . . .
N2 N 0.2932(4) 1.1026(4) 0.1486(2) 0.0445(11) Uani 1 1 d . . . . .
C31 C 0.4433(4) 0.6377(3) 0.36621(19) 0.0205(9) Uani 1 1 d . . . . .
C18 C 0.2569(4) 0.3808(4) 0.2779(2) 0.0273(10) Uani 1 1 d . . . . .
C23 C 0.1623(4) 0.4707(4) 0.3075(2) 0.0310(11) Uani 1 1 d . . . . .
C16 C 0.4364(4) 0.4041(4) 0.1437(2) 0.0239(9) Uani 1 1 d . . . . .
C14 C 0.5286(4) 0.3657(4) 0.0434(2) 0.0296(10) Uani 1 1 d . . . . .
H14 H 0.538019 0.333794 0.005768 0.035 Uiso 1 1 calc R . . . .
C55 C 0.8567(4) 0.7695(4) 0.3969(2) 0.0314(11) Uani 1 1 d . . . . .
H55 H 0.886931 0.817231 0.407988 0.038 Uiso 1 1 calc R . . . .
C83 C 1.0104(4) 0.6859(4) 0.1008(2) 0.0300(11) Uani 1 1 d . . . . .
C84 C 0.9971(4) 0.5919(4) 0.1381(2) 0.0305(11) Uani 1 1 d D . . . .
H84A H 0.959238 0.560234 0.113649 0.037 Uiso 1 1 calc R . . . .
H84B H 1.075786 0.530772 0.149502 0.037 Uiso 1 1 calc R . . . .
C52 C 0.7640(4) 0.6297(4) 0.3659(2) 0.0233(9) Uani 1 1 d . . . . .
C73 C 0.3679(4) 0.8570(4) 0.0694(2) 0.0283(10) Uani 1 1 d . . . . .
H73A H 0.289066 0.869882 0.073442 0.034 Uiso 1 1 calc R . . . .
C78 C 0.9105(4) 0.7838(4) 0.0780(2) 0.0269(10) Uani 1 1 d . . . . .
O1S O 0.1514(4) 1.3593(4) 0.0549(3) 0.0775(15) Uani 1 1 d . . . . .
H1S H 0.195988 1.316149 0.081944 0.116 Uiso 1 1 calc GR . . . .
C41 C 0.4916(5) 0.0803(4) 0.4261(2) 0.0355(12) Uani 1 1 d . . . . .
H41 H 0.504504 0.006159 0.437046 0.043 Uiso 1 1 calc R . . . .
C75 C 0.5219(4) 0.8728(3) 0.0094(2) 0.0258(10) Uani 1 1 d . . . . .
H75 H 0.548450 0.891217 -0.028015 0.031 Uiso 1 1 calc R . . . .
C20 C 0.2006(5) 0.2457(5) 0.3262(2) 0.0415(13) Uani 1 1 d . . . . .
H20 H 0.212845 0.170593 0.332008 0.050 Uiso 1 1 calc R . . . .
C56 C 0.8169(4) 0.7792(4) 0.3361(2) 0.0251(10) Uani 1 1 d . . . . .
C44 C 0.6484(4) 0.2223(4) 0.3311(2) 0.0295(10) Uani 1 1 d D . . . .
H44A H 0.689541 0.250576 0.355723 0.035 Uiso 1 1 calc R . . . .
H44B H 0.707190 0.148675 0.316768 0.035 Uiso 1 1 calc R . . . .
C81 C 1.1375(5) 0.7511(5) 0.0461(3) 0.0405(13) Uani 1 1 d . . . . .
H81 H 1.214165 0.739595 0.035383 0.049 Uiso 1 1 calc R . . . .
C22 C 0.0897(4) 0.4440(5) 0.3466(2) 0.0406(13) Uani 1 1 d . . . . .
H22 H 0.026047 0.502276 0.366573 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5554(4) 0.2070(4) 0.3699(2) 0.0254(10) Uani 1 1 d . . . . .
C79 C 0.9242(5) 0.8661(4) 0.0401(2) 0.0354(11) Uani 1 1 d . . . . .
H79 H 0.857520 0.932242 0.025715 0.042 Uiso 1 1 calc R . . . .
C80 C 1.0402(5) 0.8475(5) 0.0240(3) 0.0415(13) Uani 1 1 d . . . . .
H80 H 1.050931 0.900948 -0.001963 0.050 Uiso 1 1 calc R . . . .
C19 C 0.2745(4) 0.2705(4) 0.2867(2) 0.0312(11) Uani 1 1 d . . . . .
H19 H 0.336535 0.212180 0.265868 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3744(4) 0.6559(4) 0.4715(2) 0.0283(10) Uani 1 1 d . . . . .
H35 H 0.353111 0.626033 0.506925 0.034 Uiso 1 1 calc R . . . .
C32 C 0.4384(4) 0.7467(4) 0.3672(2) 0.0245(9) Uani 1 1 d . . . . .
C61 C 0.8681(5) 1.1285(4) 0.1350(2) 0.0356(12) Uani 1 1 d . . . . .
H61 H 0.880084 1.184320 0.112000 0.043 Uiso 1 1 calc R . . . .
C62 C 0.7533(5) 1.1409(4) 0.1440(2) 0.0343(11) Uani 1 1 d . . . . .
H62 H 0.688607 1.205695 0.126863 0.041 Uiso 1 1 calc R . . . .
C33 C 0.4028(4) 0.8073(4) 0.4191(2) 0.0306(11) Uani 1 1 d . . . . .
H33A H 0.401240 0.878270 0.419539 0.037 Uiso 1 1 calc R . . . .
C82 C 1.1233(4) 0.6710(4) 0.0841(2) 0.0362(12) Uani 1 1 d . . . . .
H82 H 1.190620 0.605877 0.098864 0.043 Uiso 1 1 calc R . . . .
C74 C 0.4082(4) 0.8883(4) 0.0149(2) 0.0279(10) Uani 1 1 d . . . . .
H74A H 0.356796 0.920070 -0.018171 0.033 Uiso 1 1 calc R . . . .
C60 C 0.9641(5) 1.0328(4) 0.1606(2) 0.0382(12) Uani 1 1 d . . . . .
H60 H 1.041257 1.023973 0.154784 0.046 Uiso 1 1 calc R . . . .
C57 C 0.8336(4) 0.8589(4) 0.2938(2) 0.0241(10) Uani 1 1 d . . . . .
H57 H 0.864906 0.901850 0.310135 0.029 Uiso 1 1 calc R . . . .
C92 C 0.9545(4) 0.2841(4) 0.2360(3) 0.0443(14) Uani 1 1 d . . . . .
H92A H 0.994250 0.273594 0.196737 0.066 Uiso 1 1 calc GR . . . .
H92B H 0.938565 0.220923 0.246777 0.066 Uiso 1 1 calc GR . . . .
H92C H 1.004876 0.287676 0.266337 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.5727(4) 0.0974(4) 0.3860(2) 0.0301(11) Uani 1 1 d . . . . .
H42 H 0.638413 0.034474 0.370220 0.036 Uiso 1 1 calc R . . . .
C34 C 0.3693(4) 0.7619(4) 0.4711(2) 0.0310(11) Uani 1 1 d . . . . .
H34 H 0.343121 0.803667 0.505977 0.037 Uiso 1 1 calc R . . . .
C65 C 0.7269(5) 0.4693(4) 0.3877(2) 0.0339(11) Uani 1 1 d . . . . .
H65A H 0.696320 0.425278 0.368913 0.051 Uiso 1 1 calc GR . . . .
H65B H 0.681225 0.500104 0.424194 0.051 Uiso 1 1 calc GR . . . .
H65C H 0.809447 0.420786 0.397951 0.051 Uiso 1 1 calc GR . . . .
C71 C 0.5619(4) 0.7934(3) 0.1134(2) 0.0226(9) Uani 1 1 d . . . . .
C58 C 0.8322(4) 0.9631(4) 0.2037(2) 0.0246(10) Uani 1 1 d . . . . .
C21 C 0.1096(5) 0.3309(5) 0.3569(3) 0.0486(15) Uani 1 1 d . . . . .
H21 H 0.061173 0.313865 0.384413 0.058 Uiso 1 1 calc R . . . .
C64 C 0.6082(4) 1.0757(4) 0.1892(2) 0.0318(11) Uani 1 1 d D . . . .
H64A H 0.588645 1.084115 0.232573 0.038 Uiso 1 1 calc R . . . .
H64B H 0.551499 1.145181 0.166974 0.038 Uiso 1 1 calc R . . . .
C85 C 0.2979(4) 0.7941(5) 0.1863(3) 0.0429(13) Uani 1 1 d . . . . .
H85A H 0.269571 0.762811 0.156684 0.064 Uiso 1 1 calc GR . . . .
H85B H 0.249944 0.876086 0.184776 0.064 Uiso 1 1 calc GR . . . .
H85C H 0.291937 0.762754 0.226541 0.064 Uiso 1 1 calc GR . . . .
C51 C 0.7662(4) 0.7094(4) 0.32088(19) 0.0230(9) Uani 1 1 d . . . . .
C59 C 0.9462(4) 0.9504(4) 0.1945(2) 0.0336(11) Uani 1 1 d . . . . .
H59 H 1.011427 0.885760 0.211387 0.040 Uiso 1 1 calc R . . . .
C24 C 0.1397(4) 0.5925(4) 0.2944(3) 0.0381(12) Uani 1 1 d D . . . .
H24A H 0.122870 0.613451 0.251205 0.046 Uiso 1 1 calc R . . . .
H24B H 0.069417 0.643225 0.317500 0.046 Uiso 1 1 calc R . . . .
C45 C 0.4708(5) 0.8910(4) 0.3095(3) 0.0407(13) Uani 1 1 d . . . . .
H45A H 0.523988 0.891615 0.339162 0.061 Uiso 1 1 calc GR . . . .
H45B H 0.390522 0.948969 0.317920 0.061 Uiso 1 1 calc GR . . . .
H45C H 0.495134 0.906472 0.269184 0.061 Uiso 1 1 calc GR . . . .
C1S C 0.0390(6) 1.3591(5) 0.0604(3) 0.0626(19) Uani 1 1 d . . . . .
H1SA H -0.018654 1.421787 0.035315 0.094 Uiso 1 1 calc GR . . . .
H1SB H 0.012256 1.367572 0.102424 0.094 Uiso 1 1 calc GR . . . .
H1SC H 0.047646 1.287997 0.047279 0.094 Uiso 1 1 calc GR . . . .


_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
La1 O11 2.556(3) . ?
La1 O12 2.683(3) . ?
La1 O92 2.576(3) . ?
La1 O32 2.708(3) . ?
La1 O31 2.422(3) . ?
La1 O72 2.683(3) . ?
La1 O52 2.662(3) . ?
La1 O51 2.524(3) . ?
La1 O71 2.429(3) . ?
La1 O91 2.556(3) . ?
Zn1 O11 2.043(3) . ?
Zn1 O33 2.287(3) . ?
Zn1 O31 2.020(3) . ?
Zn1 O13 2.253(3) . ?
Zn1 N31 2.070(4) . ?
Zn1 N11 2.040(3) . ?
Zn2 O73 2.227(3) . ?
Zn2 O51 2.049(3) . ?
Zn2 O71 2.006(3) . ?
Zn2 O74 2.309(3) . ?
Zn2 N71 2.083(4) . ?
Zn2 N51 2.027(4) . ?
O11 C11 1.325(5) . ?
O12 C12 1.376(5) . ?
O12 C25 1.441(5) . ?
O73 H73 0.872(10) . ?
O73 C84 1.431(5) . ?
O33 H33 0.866(10) . ?
O33 C44 1.426(5) . ?
O92 C91 1.262(5) . ?
O32 C32 1.373(5) . ?
O32 C45 1.440(5) . ?
O31 C31 1.328(5) . ?
O72 C72 1.381(5) . ?
O72 C85 1.436(5) . ?
O52 C52 1.385(5) . ?
O52 C65 1.448(5) . ?
O51 C51 1.321(5) . ?
O13 H13 0.857(9) . ?
O13 C24 1.430(5) . ?
O71 C71 1.325(5) . ?
O91 C91 1.256(5) . ?
O74 H74 0.858(9) . ?
O74 C64 1.436(5) . ?
O2 N1 1.222(5) . ?
N71 C77 1.279(5) . ?
N71 C78 1.434(6) . ?
N31 C38 1.433(5) . ?
N31 C37 1.287(5) . ?
O3 N1 1.267(5) . ?
N11 C17 1.270(5) . ?
N11 C18 1.426(6) . ?
N51 C57 1.273(6) . ?
N51 C58 1.412(6) . ?
O1 N1 1.242(5) . ?
C12 C11 1.402(6) . ?
C12 C13 1.371(6) . ?
O6 N2 1.257(6) . ?
C38 C39 1.381(6) . ?
C38 C43 1.398(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.385(6) . ?
C54 C55 1.372(7) . ?
C11 C16 1.412(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C36 C37 1.449(6) . ?
C36 C31 1.397(6) . ?
C36 C35 1.396(6) . ?
O4 N2 1.244(6) . ?
C37 H37 0.9300 . ?
C13 H13A 0.9300 . ?
C13 C14 1.387(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(6) . ?
C91 C92 1.514(6) . ?
C77 H77 0.9300 . ?
C77 C76 1.445(6) . ?
C53 H53 0.9300 . ?
C53 C52 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.417(6) . ?
C15 C14 1.345(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.441(6) . ?
C76 C75 1.397(6) . ?
C76 C71 1.404(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(7) . ?
O5 N2 1.228(6) . ?
C72 C73 1.371(6) . ?
C72 C71 1.396(6) . ?
C63 C62 1.377(6) . ?
C63 C58 1.404(6) . ?
C63 C64 1.504(6) . ?
C31 C32 1.416(6) . ?
C18 C23 1.401(6) . ?
C18 C19 1.367(6) . ?
C23 C22 1.373(7) . ?
C23 C24 1.506(7) . ?
C14 H14 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.421(6) . ?
C83 C84 1.508(7) . ?
C83 C78 1.394(6) . ?
C83 C82 1.382(6) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C52 C51 1.398(6) . ?
C73 H73A 0.9300 . ?
C73 C74 1.385(6) . ?
C78 C79 1.390(7) . ?
O1S H1S 0.8200 . ?
O1S C1S 1.422(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.406(7) . ?
C75 H75 0.9300 . ?
C75 C74 1.355(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(7) . ?
C20 C21 1.364(7) . ?
C56 C57 1.435(6) . ?
C56 C51 1.414(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.500(6) . ?
C81 H81 0.9300 . ?
C81 C80 1.364(8) . ?
C81 C82 1.371(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.398(8) . ?
C43 C42 1.382(6) . ?
C79 H79 0.9300 . ?
C79 C80 1.401(7) . ?
C80 H80 0.9300 . ?
C19 H19 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.372(6) . ?
C32 C33 1.372(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.388(7) . ?
C61 C60 1.379(7) . ?
C62 H62 0.9300 . ?
C33 H33A 0.9300 . ?
C33 C34 1.388(7) . ?
C82 H82 0.9300 . ?
C74 H74A 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.375(7) . ?
C57 H57 0.9300 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C42 H42 0.9300 . ?
C34 H34 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C58 C59 1.379(6) . ?
C21 H21 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C59 H59 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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
O11 La1 O12 59.64(9) . . ?
O11 La1 O92 111.85(9) . . ?
O11 La1 O32 108.53(9) . . ?
O11 La1 O72 71.46(9) . . ?
O11 La1 O52 121.26(9) . . ?
O11 La1 O91 71.55(10) . . ?
O12 La1 O32 146.87(9) . . ?
O12 La1 O72 73.66(9) . . ?
O92 La1 O12 71.42(9) . . ?
O92 La1 O32 136.48(9) . . ?
O92 La1 O72 135.26(10) . . ?
O92 La1 O52 74.42(10) . . ?
O31 La1 O11 61.47(9) . . ?
O31 La1 O12 121.03(9) . . ?
O31 La1 O92 130.93(10) . . ?
O31 La1 O32 59.45(9) . . ?
O31 La1 O72 91.14(10) . . ?
O31 La1 O52 71.55(9) . . ?
O31 La1 O51 117.46(9) . . ?
O31 La1 O71 145.18(10) . . ?
O31 La1 O91 85.59(10) . . ?
O72 La1 O32 73.21(9) . . ?
O52 La1 O12 141.86(9) . . ?
O52 La1 O32 71.27(9) . . ?
O52 La1 O72 144.47(9) . . ?
O51 La1 O11 177.14(9) . . ?
O51 La1 O12 121.51(9) . . ?
O51 La1 O92 70.92(9) . . ?
O51 La1 O32 69.03(9) . . ?
O51 La1 O72 106.13(9) . . ?
O51 La1 O52 59.77(9) . . ?
O51 La1 O91 111.20(10) . . ?
O71 La1 O11 117.79(9) . . ?
O71 La1 O12 71.22(9) . . ?
O71 La1 O92 83.18(10) . . ?
O71 La1 O32 92.10(9) . . ?
O71 La1 O72 59.42(9) . . ?
O71 La1 O52 120.92(9) . . ?
O71 La1 O51 61.33(9) . . ?
O71 La1 O91 128.58(10) . . ?
O91 La1 O12 73.66(10) . . ?
O91 La1 O92 50.28(10) . . ?
O91 La1 O32 135.28(10) . . ?
O91 La1 O72 139.42(10) . . ?
O91 La1 O52 71.67(10) . . ?
O11 Zn1 O33 82.46(11) . . ?
O11 Zn1 O13 110.78(12) . . ?
O11 Zn1 N31 153.67(13) . . ?
O31 Zn1 O11 77.63(11) . . ?
O31 Zn1 O33 106.33(12) . . ?
O31 Zn1 O13 86.31(11) . . ?
O31 Zn1 N31 86.96(13) . . ?
O31 Zn1 N11 159.19(14) . . ?
O13 Zn1 O33 163.73(12) . . ?
N31 Zn1 O33 81.57(12) . . ?
N31 Zn1 O13 89.07(13) . . ?
N11 Zn1 O11 90.14(13) . . ?
N11 Zn1 O33 88.38(13) . . ?
N11 Zn1 O13 82.35(12) . . ?
N11 Zn1 N31 110.15(14) . . ?
O73 Zn2 O74 164.25(12) . . ?
O51 Zn2 O73 81.13(12) . . ?
O51 Zn2 O74 112.09(12) . . ?
O51 Zn2 N71 152.82(13) . . ?
O71 Zn2 O73 106.66(11) . . ?
O71 Zn2 O51 77.10(12) . . ?
O71 Zn2 O74 85.32(11) . . ?
O71 Zn2 N71 86.11(13) . . ?
O71 Zn2 N51 155.43(14) . . ?
N71 Zn2 O73 83.47(13) . . ?
N71 Zn2 O74 87.28(13) . . ?
N51 Zn2 O73 91.66(13) . . ?
N51 Zn2 O51 90.07(13) . . ?
N51 Zn2 O74 80.17(13) . . ?
N51 Zn2 N71 112.69(15) . . ?
Zn1 O11 La1 105.76(11) . . ?
C11 O11 La1 125.8(3) . . ?
C11 O11 Zn1 124.3(3) . . ?
C12 O12 La1 121.1(3) . . ?
C12 O12 C25 115.7(3) . . ?
C25 O12 La1 122.2(2) . . ?
Zn2 O73 H73 119.6(16) . . ?
C84 O73 Zn2 120.9(3) . . ?
C84 O73 H73 104.1(16) . . ?
Zn1 O33 H33 120.4(16) . . ?
C44 O33 Zn1 122.2(3) . . ?
C44 O33 H33 104.0(15) . . ?
C91 O92 La1 94.3(3) . . ?
C32 O32 La1 116.4(2) . . ?
C32 O32 C45 116.8(3) . . ?
C45 O32 La1 123.9(3) . . ?
Zn1 O31 La1 111.57(12) . . ?
C31 O31 La1 126.2(3) . . ?
C31 O31 Zn1 122.1(3) . . ?
C72 O72 La1 116.3(2) . . ?
C72 O72 C85 117.4(3) . . ?
C85 O72 La1 125.6(3) . . ?
C52 O52 La1 121.2(2) . . ?
C52 O52 C65 115.2(3) . . ?
C65 O52 La1 123.6(2) . . ?
Zn2 O51 La1 106.86(11) . . ?
C51 O51 La1 125.8(3) . . ?
C51 O51 Zn2 126.7(3) . . ?
Zn1 O13 H13 128.8(16) . . ?
C24 O13 Zn1 119.0(3) . . ?
C24 O13 H13 107.3(16) . . ?
Zn2 O71 La1 112.00(12) . . ?
C71 O71 La1 124.8(3) . . ?
C71 O71 Zn2 122.8(3) . . ?
C91 O91 La1 95.3(3) . . ?
Zn2 O74 H74 124.8(16) . . ?
C64 O74 Zn2 121.6(3) . . ?
C64 O74 H74 106.0(16) . . ?
C77 N71 Zn2 123.3(3) . . ?
C77 N71 C78 118.5(4) . . ?
C78 N71 Zn2 117.9(3) . . ?
C38 N31 Zn1 119.3(3) . . ?
C37 N31 Zn1 122.6(3) . . ?
C37 N31 C38 117.2(4) . . ?
C17 N11 Zn1 124.8(3) . . ?
C17 N11 C18 119.2(4) . . ?
C18 N11 Zn1 115.4(3) . . ?
C57 N51 Zn2 125.1(3) . . ?
C57 N51 C58 119.0(4) . . ?
C58 N51 Zn2 115.9(3) . . ?
O2 N1 O3 119.4(4) . . ?
O2 N1 O1 121.6(5) . . ?
O1 N1 O3 119.0(5) . . ?
O12 C12 C11 114.5(4) . . ?
C13 C12 O12 123.4(4) . . ?
C13 C12 C11 122.1(4) . . ?
C39 C38 N31 120.8(4) . . ?
C39 C38 C43 120.9(4) . . ?
C43 C38 N31 118.2(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
O11 C11 C12 118.6(4) . . ?
O11 C11 C16 124.0(4) . . ?
C12 C11 C16 117.4(4) . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C36 C37 123.0(4) . . ?
C35 C36 C37 117.3(4) . . ?
C35 C36 C31 119.5(4) . . ?
N31 C37 C36 125.7(4) . . ?
N31 C37 H37 117.1 . . ?
C36 C37 H37 117.1 . . ?
C12 C13 H13A 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13A 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
O92 C91 C92 120.5(4) . . ?
O91 C91 O92 120.0(4) . . ?
O91 C91 C92 119.5(4) . . ?
N71 C77 H77 116.6 . . ?
N71 C77 C76 126.7(4) . . ?
C76 C77 H77 116.6 . . ?
C54 C53 H53 120.5 . . ?
C52 C53 C54 119.0(4) . . ?
C52 C53 H53 120.5 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
N11 C17 H17 116.5 . . ?
N11 C17 C16 127.0(4) . . ?
C16 C17 H17 116.5 . . ?
C75 C76 C77 119.7(4) . . ?
C75 C76 C71 118.4(4) . . ?
C71 C76 C77 121.8(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 H40 120.2 . . ?
O72 C72 C71 112.7(4) . . ?
C73 C72 O72 125.9(4) . . ?
C73 C72 C71 121.3(4) . . ?
C62 C63 C58 118.3(4) . . ?
C62 C63 C64 121.0(4) . . ?
C58 C63 C64 120.7(4) . . ?
O4 N2 O6 117.0(5) . . ?
O5 N2 O6 120.5(5) . . ?
O5 N2 O4 122.5(5) . . ?
O31 C31 C36 124.4(4) . . ?
O31 C31 C32 116.9(4) . . ?
C36 C31 C32 118.7(4) . . ?
C23 C18 N11 116.3(4) . . ?
C19 C18 N11 122.5(4) . . ?
C19 C18 C23 121.0(5) . . ?
C18 C23 C24 120.3(4) . . ?
C22 C23 C18 117.8(5) . . ?
C22 C23 C24 121.9(5) . . ?
C11 C16 C15 119.1(4) . . ?
C11 C16 C17 124.8(4) . . ?
C15 C16 C17 116.0(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.9(4) . . ?
C56 C55 H55 119.6 . . ?
C78 C83 C84 121.2(4) . . ?
C82 C83 C84 119.8(4) . . ?
C82 C83 C78 118.8(5) . . ?
O73 C84 C83 110.8(3) . . ?
O73 C84 H84A 109.5 . . ?
O73 C84 H84B 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
O52 C52 C51 113.0(4) . . ?
C53 C52 O52 124.1(4) . . ?
C53 C52 C51 122.9(4) . . ?
C72 C73 H73A 120.4 . . ?
C72 C73 C74 119.2(4) . . ?
C74 C73 H73A 120.4 . . ?
C83 C78 N71 118.1(4) . . ?
C79 C78 N71 121.2(4) . . ?
C79 C78 C83 120.7(4) . . ?
C1S O1S H1S 109.5 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C76 C75 H75 119.3 . . ?
C74 C75 C76 121.4(4) . . ?
C74 C75 H75 119.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C55 C56 C57 116.8(4) . . ?
C51 C56 C55 118.6(4) . . ?
C51 C56 C57 124.6(4) . . ?
O33 C44 H44A 109.4 . . ?
O33 C44 H44B 109.4 . . ?
O33 C44 C43 111.3(4) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.7(5) . . ?
C82 C81 H81 119.7 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C38 C43 C44 121.9(4) . . ?
C42 C43 C38 118.6(4) . . ?
C42 C43 C44 119.2(4) . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.8(5) . . ?
C80 C79 H79 120.6 . . ?
C81 C80 C79 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
O32 C32 C31 113.1(4) . . ?
C33 C32 O32 126.0(4) . . ?
C33 C32 C31 121.0(4) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(5) . . ?
C63 C62 C61 121.4(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C32 C33 H33A 120.3 . . ?
C32 C33 C34 119.4(4) . . ?
C34 C33 H33A 120.3 . . ?
C83 C82 H82 119.6 . . ?
C81 C82 C83 120.9(5) . . ?
C81 C82 H82 119.6 . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74A 119.7 . . ?
C61 C60 H60 119.9 . . ?
C59 C60 C61 120.2(5) . . ?
C59 C60 H60 119.9 . . ?
N51 C57 C56 128.4(4) . . ?
N51 C57 H57 115.8 . . ?
C56 C57 H57 115.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O71 C71 C76 123.8(4) . . ?
O71 C71 C72 117.4(4) . . ?
C72 C71 C76 118.8(4) . . ?
C63 C58 N51 117.8(4) . . ?
C59 C58 N51 121.8(4) . . ?
C59 C58 C63 120.3(4) . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O74 C64 C63 110.1(4) . . ?
O74 C64 H64A 109.6 . . ?
O74 C64 H64B 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O51 C51 C52 119.2(4) . . ?
O51 C51 C56 122.9(4) . . ?
C52 C51 C56 117.9(4) . . ?
C60 C59 C58 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
O13 C24 C23 112.9(4) . . ?
O13 C24 H24A 109.0 . . ?
O13 C24 H24B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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
La1 O11 C11 C12 -5.2(5) . . . . ?
La1 O11 C11 C16 175.4(3) . . . . ?
La1 O12 C12 C11 4.4(5) . . . . ?
La1 O12 C12 C13 -176.5(3) . . . . ?
La1 O92 C91 O91 3.6(4) . . . . ?
La1 O92 C91 C92 -175.4(4) . . . . ?
La1 O32 C32 C31 -19.8(4) . . . . ?
La1 O32 C32 C33 158.6(4) . . . . ?
La1 O31 C31 C36 -153.2(3) . . . . ?
La1 O31 C31 C32 25.5(5) . . . . ?
La1 O72 C72 C73 159.1(3) . . . . ?
La1 O72 C72 C71 -20.8(4) . . . . ?
La1 O52 C52 C53 171.3(3) . . . . ?
La1 O52 C52 C51 -10.1(5) . . . . ?
La1 O51 C51 C52 6.4(5) . . . . ?
La1 O51 C51 C56 -173.5(3) . . . . ?
La1 O71 C71 C76 -152.2(3) . . . . ?
La1 O71 C71 C72 27.6(5) . . . . ?
La1 O91 C91 O92 -3.7(4) . . . . ?
La1 O91 C91 C92 175.4(4) . . . . ?
Zn1 O11 C11 C12 -159.1(3) . . . . ?
Zn1 O11 C11 C16 21.5(5) . . . . ?
Zn1 O33 C44 C43 46.0(4) . . . . ?
Zn1 O31 C31 C36 29.8(5) . . . . ?
Zn1 O31 C31 C32 -151.4(3) . . . . ?
Zn1 O13 C24 C23 40.1(5) . . . . ?
Zn1 N31 C38 C39 -120.7(4) . . . . ?
Zn1 N31 C38 C43 58.4(5) . . . . ?
Zn1 N31 C37 C36 -15.3(6) . . . . ?
Zn1 N11 C17 C16 -8.4(6) . . . . ?
Zn1 N11 C18 C23 61.2(5) . . . . ?
Zn1 N11 C18 C19 -114.8(4) . . . . ?
Zn2 O73 C84 C83 49.8(4) . . . . ?
Zn2 O51 C51 C52 -163.4(3) . . . . ?
Zn2 O51 C51 C56 16.6(6) . . . . ?
Zn2 O71 C71 C76 35.5(5) . . . . ?
Zn2 O71 C71 C72 -144.7(3) . . . . ?
Zn2 O74 C64 C63 40.7(5) . . . . ?
Zn2 N71 C77 C76 -8.8(6) . . . . ?
Zn2 N71 C78 C83 57.1(5) . . . . ?
Zn2 N71 C78 C79 -123.5(4) . . . . ?
Zn2 N51 C57 C56 -3.1(7) . . . . ?
Zn2 N51 C58 C63 64.8(4) . . . . ?
Zn2 N51 C58 C59 -112.1(4) . . . . ?
O11 C11 C16 C15 178.2(4) . . . . ?
O11 C11 C16 C17 -4.4(7) . . . . ?
O12 C12 C11 O11 0.2(5) . . . . ?
O12 C12 C11 C16 179.6(4) . . . . ?
O12 C12 C13 C14 -178.5(4) . . . . ?
O33 C44 C43 C38 -57.0(5) . . . . ?
O33 C44 C43 C42 129.3(4) . . . . ?
O32 C32 C33 C34 -179.3(4) . . . . ?
O31 C31 C32 O32 -0.4(5) . . . . ?
O31 C31 C32 C33 -178.8(4) . . . . ?
O72 C72 C73 C74 -175.9(4) . . . . ?
O72 C72 C71 O71 -1.2(5) . . . . ?
O72 C72 C71 C76 178.6(3) . . . . ?
O52 C52 C51 O51 2.8(6) . . . . ?
O52 C52 C51 C56 -177.2(4) . . . . ?
N71 C77 C76 C75 169.4(4) . . . . ?
N71 C77 C76 C71 -13.7(7) . . . . ?
N71 C78 C79 C80 -177.9(4) . . . . ?
N31 C38 C39 C40 -177.9(4) . . . . ?
N31 C38 C43 C44 4.0(6) . . . . ?
N31 C38 C43 C42 177.8(4) . . . . ?
N11 C17 C16 C11 -2.9(7) . . . . ?
N11 C17 C16 C15 174.6(4) . . . . ?
N11 C18 C23 C22 -174.6(4) . . . . ?
N11 C18 C23 C24 7.7(6) . . . . ?
N11 C18 C19 C20 174.2(4) . . . . ?
N51 C58 C59 C60 178.0(4) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
C12 C11 C16 C17 176.2(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C38 N31 C37 C36 175.7(4) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C38 C43 C42 C41 1.2(7) . . . . ?
C54 C53 C52 O52 179.8(4) . . . . ?
C54 C53 C52 C51 1.4(7) . . . . ?
C54 C55 C56 C57 -176.0(4) . . . . ?
C54 C55 C56 C51 2.8(7) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C25 O12 C12 C11 173.7(4) . . . . ?
C25 O12 C12 C13 -7.2(6) . . . . ?
C36 C31 C32 O32 178.5(4) . . . . ?
C36 C31 C32 C33 0.0(6) . . . . ?
C36 C35 C34 C33 -1.3(7) . . . . ?
C37 N31 C38 C39 48.7(6) . . . . ?
C37 N31 C38 C43 -132.2(4) . . . . ?
C37 C36 C31 O31 3.2(7) . . . . ?
C37 C36 C31 C32 -175.5(4) . . . . ?
C37 C36 C35 C34 176.4(4) . . . . ?
C13 C12 C11 O11 -178.9(4) . . . . ?
C13 C12 C11 C16 0.5(6) . . . . ?
C39 C38 C43 C44 -176.8(4) . . . . ?
C39 C38 C43 C42 -3.1(6) . . . . ?
C39 C40 C41 C42 -0.9(7) . . . . ?
C77 N71 C78 C83 -128.7(4) . . . . ?
C77 N71 C78 C79 50.7(6) . . . . ?
C77 C76 C75 C74 -177.7(4) . . . . ?
C77 C76 C71 O71 -0.4(6) . . . . ?
C77 C76 C71 C72 179.9(4) . . . . ?
C53 C54 C55 C56 0.0(7) . . . . ?
C53 C52 C51 O51 -178.6(4) . . . . ?
C53 C52 C51 C56 1.4(6) . . . . ?
C17 N11 C18 C23 -127.1(4) . . . . ?
C17 N11 C18 C19 56.9(6) . . . . ?
C76 C75 C74 C73 -2.7(6) . . . . ?
C40 C41 C42 C43 0.7(7) . . . . ?
C72 C73 C74 C75 -2.0(6) . . . . ?
C63 C58 C59 C60 1.1(7) . . . . ?
C31 C36 C37 N31 -11.0(7) . . . . ?
C31 C36 C35 C34 0.1(6) . . . . ?
C31 C32 C33 C34 -1.1(7) . . . . ?
C18 N11 C17 C16 -179.3(4) . . . . ?
C18 C23 C22 C21 0.4(7) . . . . ?
C18 C23 C24 O13 -61.0(6) . . . . ?
C23 C18 C19 C20 -1.6(7) . . . . ?
C23 C22 C21 C20 -2.0(8) . . . . ?
C16 C15 C14 C13 0.0(7) . . . . ?
C14 C15 C16 C11 1.0(7) . . . . ?
C14 C15 C16 C17 -176.6(4) . . . . ?
C55 C54 C53 C52 -2.1(7) . . . . ?
C55 C56 C57 N51 176.2(4) . . . . ?
C55 C56 C51 O51 176.5(4) . . . . ?
C55 C56 C51 C52 -3.4(6) . . . . ?
C83 C78 C79 C80 1.5(7) . . . . ?
C84 C83 C78 N71 4.0(6) . . . . ?
C84 C83 C78 C79 -175.5(4) . . . . ?
C84 C83 C82 C81 174.7(4) . . . . ?
C73 C72 C71 O71 178.8(4) . . . . ?
C73 C72 C71 C76 -1.4(6) . . . . ?
C78 N71 C77 C76 177.3(4) . . . . ?
C78 C83 C84 O73 -59.8(6) . . . . ?
C78 C83 C82 C81 0.3(7) . . . . ?
C78 C79 C80 C81 -1.1(7) . . . . ?
C75 C76 C71 O71 176.6(4) . . . . ?
C75 C76 C71 C72 -3.2(6) . . . . ?
C44 C43 C42 C41 175.1(4) . . . . ?
C22 C23 C24 O13 121.4(5) . . . . ?
C43 C38 C39 C40 3.0(7) . . . . ?
C80 C81 C82 C83 0.1(8) . . . . ?
C19 C18 C23 C22 1.4(7) . . . . ?
C19 C18 C23 C24 -176.3(4) . . . . ?
C19 C20 C21 C22 1.8(8) . . . . ?
C35 C36 C37 N31 173.0(4) . . . . ?
C35 C36 C31 O31 179.2(4) . . . . ?
C35 C36 C31 C32 0.5(6) . . . . ?
C32 C33 C34 C35 1.7(7) . . . . ?
C61 C60 C59 C58 -0.5(8) . . . . ?
C62 C63 C58 N51 -178.3(4) . . . . ?
C62 C63 C58 C59 -1.3(6) . . . . ?
C62 C63 C64 O74 125.6(4) . . . . ?
C62 C61 C60 C59 0.0(8) . . . . ?
C82 C83 C84 O73 125.9(4) . . . . ?
C82 C83 C78 N71 178.4(4) . . . . ?
C82 C83 C78 C79 -1.1(7) . . . . ?
C82 C81 C80 C79 0.4(8) . . . . ?
C60 C61 C62 C63 -0.3(7) . . . . ?
C57 N51 C58 C63 -116.8(5) . . . . ?
C57 N51 C58 C59 66.3(6) . . . . ?
C57 C56 C51 O51 -4.7(7) . . . . ?
C57 C56 C51 C52 175.3(4) . . . . ?
C65 O52 C52 C53 -5.9(6) . . . . ?
C65 O52 C52 C51 172.7(4) . . . . ?
C71 C76 C75 C74 5.3(6) . . . . ?
C71 C72 C73 C74 4.1(6) . . . . ?
C58 N51 C57 C56 178.7(4) . . . . ?
C58 C63 C62 C61 0.9(7) . . . . ?
C58 C63 C64 O74 -57.9(5) . . . . ?
C21 C20 C19 C18 -0.1(7) . . . . ?
C64 C63 C62 C61 177.5(4) . . . . ?
C64 C63 C58 N51 5.1(6) . . . . ?
C64 C63 C58 C59 -177.9(4) . . . . ?
C85 O72 C72 C73 -11.8(6) . . . . ?
C85 O72 C72 C71 168.3(4) . . . . ?
C51 C56 C57 N51 -2.6(7) . . . . ?
C24 C23 C22 C21 178.0(5) . . . . ?
C45 O32 C32 C31 179.0(4) . . . . ?
C45 O32 C32 C33 -2.7(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 318Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CH4O,0.5C4H8O] per Formula Unit 
which account for 156 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 317.9 158.4 2MEOH,THF

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Zn2Ce
_database_code_depnum_ccdc_archive 'CCDC 1515478'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H59 Ce N4 O14 Zn2, 2(N O3), C H4 O, 2(C H4 O)'
_chemical_formula_sum            'C65 H71 Ce N6 O23 Zn2'
_chemical_formula_weight         1575.18
_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'
Ce Ce -0.2486 2.6331 '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                   12.693(3)
_cell_length_b                   13.251(3)
_cell_length_c                   21.930(6)
_cell_angle_alpha                86.0000(10)
_cell_angle_beta                 87.6080(10)
_cell_angle_gamma                61.616(6)
_cell_volume                     3237.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku saturn 724 + mode (4*4 bin mode)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11875
_reflns_number_total             14085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    "'SHELXT 2018/2 (Sheldrick, 2018)'"
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         14085
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.151
_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)+(0.0170P)²+5.6982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O13-H13A
 0.87 with sigma of 0.01
 O33-H33A
 0.87 with sigma of 0.01
 O53-H53A
 0.87 with sigma of 0.01
 O73-H73A
 0.87 with sigma of 0.01
 C24-H13A
 1.923908 with sigma of 0.02
 Zn1-H13A
 2.91996 with sigma of 0.02
 C44-H33A
 1.9237 with sigma of 0.02
 Zn1-H33A
 2.915748 with sigma of 0.02
 C64-H53A
 1.91807 with sigma of 0.02
 Zn2-H53A
 2.859133 with sigma of 0.02
 C84-H73A
 1.914527 with sigma of 0.02
 Zn2-H73A
 2.946129 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C1S \\sim O1S: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C44(H44A,H44B), C64(H64A,H64B), C84(H84A,H84B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C17(H17), C19(H19), C20(H20), C21(H21),
 C22(H22), C32(H32), C33(H33), C34(H34), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C52(H52), C53(H53), C54(H54), C57(H57), C59(H59), C60(H60),
 C61(H61), C62(H62), C72(H72), C73(H73), C74(H74), C77(H77), C79(H79), C80(H80),
  C81(H81), C82(H82)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C65(H65A,H65B,H65C), C85(H85A,H85B,
 H85C), C92(H92A,H92B,H92C), C1S(H1SA,H1SB,H1SC)
3.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_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
Ce Ce 0.11059(3) 0.11195(3) 0.73787(2) 0.01680(9) Uani 1 1 d . . . . .
Zn2 Zn 0.25007(5) 0.29343(5) 0.68784(3) 0.01896(15) Uani 1 1 d D . . . .
Zn1 Zn -0.07306(5) -0.02632(5) 0.78901(3) 0.01825(15) Uani 1 1 d D . . . .
C11 C -0.0622(5) -0.0958(4) 0.6427(3) 0.0192(12) Uani 1 1 d . . . . .
C12 C -0.0470(5) -0.1437(4) 0.5856(3) 0.0232(13) Uani 1 1 d . . . . .
H12 H -0.090972 -0.182268 0.576811 0.028 Uiso 1 1 calc R . . . .
C13 C 0.0302(5) -0.1355(4) 0.5427(3) 0.0250(13) Uani 1 1 d . . . . .
H13 H 0.039788 -0.168157 0.504330 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0951(5) -0.0786(5) 0.5555(3) 0.0228(12) Uani 1 1 d . . . . .
H14 H 0.150124 -0.074053 0.526090 0.027 Uiso 1 1 calc R . . . .
C15 C 0.0791(5) -0.0290(4) 0.6110(3) 0.0178(11) Uani 1 1 d . . . . .
C16 C -0.0006(5) -0.0354(4) 0.6566(3) 0.0181(12) Uani 1 1 d . . . . .
C17 C -0.1421(4) -0.1162(4) 0.6854(3) 0.0185(12) Uani 1 1 d . . . . .
H17 H -0.183177 -0.153080 0.670165 0.022 Uiso 1 1 calc R . . . .
C18 C -0.2435(4) -0.1172(5) 0.7779(2) 0.0192(12) Uani 1 1 d . . . . .
C19 C -0.2235(5) -0.2302(5) 0.7863(3) 0.0228(13) Uani 1 1 d . . . . .
H19 H -0.159618 -0.289986 0.765432 0.027 Uiso 1 1 calc R . . . .
C20 C -0.2989(5) -0.2538(6) 0.8258(3) 0.0337(15) Uani 1 1 d . . . . .
H20 H -0.287572 -0.330042 0.831356 0.040 Uiso 1 1 calc R . . . .
C21 C -0.3909(5) -0.1660(6) 0.8572(3) 0.0367(16) Uani 1 1 d . . . . .
H21 H -0.439959 -0.182644 0.885587 0.044 Uiso 1 1 calc R . . . .
C22 C -0.4100(5) -0.0543(6) 0.8468(3) 0.0335(16) Uani 1 1 d . . . . .
H22 H -0.474577 0.005682 0.867113 0.040 Uiso 1 1 calc R . . . .
C23 C -0.3374(5) -0.0276(5) 0.8073(3) 0.0247(13) Uani 1 1 d . . . . .
C24 C -0.3603(5) 0.0947(5) 0.7934(3) 0.0292(14) Uani 1 1 d D . . . .
H24A H -0.375893 0.114475 0.749133 0.035 Uiso 1 1 calc R . . . .
H24B H -0.432775 0.147443 0.815952 0.035 Uiso 1 1 calc R . . . .
C25 C 0.2292(5) 0.0282(5) 0.5823(3) 0.0270(14) Uani 1 1 d . . . . .
H25A H 0.270824 0.066275 0.598925 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.191021 0.068446 0.543743 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.287049 -0.051678 0.574961 0.040 Uiso 1 1 calc GR . . . .
N11 N -0.1629(4) -0.0892(4) 0.7418(2) 0.0179(10) Uani 1 1 d . . . . .
O11 O -0.0105(3) 0.0162(3) 0.70784(16) 0.0179(8) Uani 1 1 d . . . . .
O12 O 0.1383(3) 0.0306(3) 0.62590(17) 0.0216(9) Uani 1 1 d . . . . .
O13 O -0.2610(3) 0.1114(3) 0.80977(18) 0.0240(9) Uani 1 1 d D . . . .
H13A H -0.2855(19) 0.158(3) 0.8397(16) 0.036 Uiso 1 1 d DR . . . .
C31 C -0.0891(5) 0.0963(5) 0.9195(2) 0.0194(12) Uani 1 1 d . . . . .
C32 C -0.1272(5) 0.1626(5) 0.9710(3) 0.0266(13) Uani 1 1 d . . . . .
H32 H -0.148400 0.132680 1.007324 0.032 Uiso 1 1 calc R . . . .
C33 C -0.1346(5) 0.2687(5) 0.9704(3) 0.0290(14) Uani 1 1 d . . . . .
H33 H -0.163128 0.312602 1.005549 0.035 Uiso 1 1 calc R . . . .
C34 C -0.1003(5) 0.3128(5) 0.9183(3) 0.0254(13) Uani 1 1 d . . . . .
H34 H -0.103407 0.385923 0.918111 0.031 Uiso 1 1 calc R . . . .
C35 C -0.0618(5) 0.2497(4) 0.8669(3) 0.0201(12) Uani 1 1 d . . . . .
C36 C -0.0559(5) 0.1397(4) 0.8662(2) 0.0173(11) Uani 1 1 d . . . . .
C37 C -0.0794(4) -0.0184(4) 0.9243(3) 0.0178(11) Uani 1 1 d . . . . .
H37 H -0.091445 -0.045768 0.963793 0.021 Uiso 1 1 calc R . . . .
C38 C -0.0425(5) -0.1989(4) 0.8955(2) 0.0172(11) Uani 1 1 d . . . . .
C39 C -0.1219(5) -0.2163(5) 0.9342(3) 0.0226(12) Uani 1 1 d . . . . .
H39 H -0.188649 -0.152165 0.950694 0.027 Uiso 1 1 calc R . . . .
C40 C -0.1051(5) -0.3271(5) 0.9493(3) 0.0266(13) Uani 1 1 d . . . . .
H40 H -0.161016 -0.338683 0.975044 0.032 Uiso 1 1 calc R . . . .
C41 C -0.0062(5) -0.4195(5) 0.9264(3) 0.0271(14) Uani 1 1 d . . . . .
H41 H 0.008096 -0.495289 0.938027 0.032 Uiso 1 1 calc R . . . .
C42 C 0.0735(5) -0.4031(5) 0.8861(3) 0.0247(13) Uani 1 1 d . . . . .
H42 H 0.139620 -0.467601 0.869569 0.030 Uiso 1 1 calc R . . . .
C43 C 0.0565(5) -0.2929(5) 0.8702(3) 0.0203(12) Uani 1 1 d . . . . .
C44 C 0.1506(5) -0.2772(5) 0.8315(3) 0.0243(13) Uani 1 1 d D . . . .
H44A H 0.191334 -0.247079 0.856654 0.029 Uiso 1 1 calc R . . . .
H44B H 0.211568 -0.352372 0.817231 0.029 Uiso 1 1 calc R . . . .
C45 C -0.0318(6) 0.3950(5) 0.8087(3) 0.0367(16) Uani 1 1 d . . . . .
H45A H 0.022027 0.396632 0.838955 0.055 Uiso 1 1 calc GR . . . .
H45B H -0.114045 0.453728 0.817111 0.055 Uiso 1 1 calc GR . . . .
H45C H -0.007481 0.410682 0.767666 0.055 Uiso 1 1 calc GR . . . .
N31 N -0.0564(4) -0.0862(4) 0.8806(2) 0.0186(10) Uani 1 1 d . . . . .
O31 O -0.0167(3) 0.0849(3) 0.81462(17) 0.0195(8) Uani 1 1 d . . . . .
O32 O -0.0258(3) 0.2831(3) 0.81230(16) 0.0195(8) Uani 1 1 d . . . . .
O33 O 0.0961(3) -0.1986(3) 0.77964(17) 0.0220(9) Uani 1 1 d D . . . .
H33A H 0.1568(18) -0.205(3) 0.7556(14) 0.033 Uiso 1 1 d DR . . . .
C51 C 0.0989(5) 0.3290(4) 0.5591(3) 0.0198(12) Uani 1 1 d . . . . .
C52 C 0.0206(5) 0.3732(4) 0.5096(3) 0.0217(12) Uani 1 1 d . . . . .
H52 H 0.047768 0.391660 0.471512 0.026 Uiso 1 1 calc R . . . .
C53 C -0.0957(5) 0.3905(5) 0.5152(3) 0.0271(14) Uani 1 1 d . . . . .
H53 H -0.148495 0.423235 0.481506 0.033 Uiso 1 1 calc R . . . .
C54 C -0.1362(5) 0.3600(4) 0.5704(3) 0.0212(12) Uani 1 1 d . . . . .
H54 H -0.216961 0.374845 0.574744 0.025 Uiso 1 1 calc R . . . .
C55 C -0.0574(5) 0.3082(4) 0.6183(3) 0.0202(12) Uani 1 1 d . . . . .
C56 C 0.0612(5) 0.2928(4) 0.6142(3) 0.0194(12) Uani 1 1 d . . . . .
C57 C 0.2192(5) 0.3167(4) 0.5509(3) 0.0217(12) Uani 1 1 d . . . . .
H57 H 0.244227 0.325545 0.510358 0.026 Uiso 1 1 calc R . . . .
C58 C 0.4108(5) 0.2830(5) 0.5779(3) 0.0234(13) Uani 1 1 d . . . . .
C59 C 0.4251(5) 0.3644(5) 0.5402(3) 0.0295(14) Uani 1 1 d . . . . .
H59 H 0.357111 0.432003 0.525219 0.035 Uiso 1 1 calc R . . . .
C60 C 0.5397(6) 0.3457(6) 0.5246(3) 0.0346(16) Uani 1 1 d . . . . .
H60 H 0.549750 0.400035 0.497700 0.041 Uiso 1 1 calc R . . . .
C61 C 0.6389(5) 0.2502(5) 0.5473(3) 0.0333(15) Uani 1 1 d . . . . .
H61 H 0.716795 0.239308 0.536666 0.040 Uiso 1 1 calc R . . . .
C62 C 0.6249(5) 0.1694(5) 0.5858(3) 0.0276(14) Uani 1 1 d . . . . .
H62 H 0.693765 0.103329 0.601400 0.033 Uiso 1 1 calc R . . . .
C63 C 0.5107(5) 0.1842(5) 0.6020(3) 0.0231(13) Uani 1 1 d . . . . .
C64 C 0.4976(5) 0.0905(5) 0.6395(3) 0.0244(13) Uani 1 1 d D . . . .
H64A H 0.459243 0.057752 0.614554 0.029 Uiso 1 1 calc R . . . .
H64B H 0.577760 0.028075 0.651510 0.029 Uiso 1 1 calc R . . . .
C65 C -0.2025(5) 0.2949(6) 0.6877(3) 0.0365(16) Uani 1 1 d . . . . .
H65A H -0.231222 0.261891 0.657988 0.055 Uiso 1 1 calc GR . . . .
H65B H -0.251945 0.378630 0.685657 0.055 Uiso 1 1 calc GR . . . .
H65C H -0.207895 0.263860 0.728943 0.055 Uiso 1 1 calc GR . . . .
N51 N 0.2950(4) 0.2945(4) 0.5945(2) 0.0197(10) Uani 1 1 d . . . . .
O51 O 0.1308(3) 0.2445(3) 0.66311(17) 0.0190(8) Uani 1 1 d . . . . .
O52 O -0.0796(3) 0.2659(3) 0.67388(17) 0.0202(8) Uani 1 1 d . . . . .
O53 O 0.4265(3) 0.1353(3) 0.69315(19) 0.0246(9) Uani 1 1 d D . . . .
H53A H 0.439(3) 0.0740(16) 0.7171(14) 0.037 Uiso 1 1 d DR . . . .
C71 C 0.2641(5) 0.1294(4) 0.8672(3) 0.0191(12) Uani 1 1 d . . . . .
C72 C 0.3068(5) 0.1183(5) 0.9253(3) 0.0228(13) Uani 1 1 d . . . . .
H72 H 0.304898 0.062709 0.954390 0.027 Uiso 1 1 calc R . . . .
C73 C 0.3532(5) 0.1900(5) 0.9409(3) 0.0258(13) Uani 1 1 d . . . . .
H73 H 0.381653 0.184173 0.981066 0.031 Uiso 1 1 calc R . . . .
C74 C 0.3576(5) 0.2687(5) 0.8980(3) 0.0225(12) Uani 1 1 d . . . . .
H74 H 0.388577 0.317361 0.909272 0.027 Uiso 1 1 calc R . . . .
C75 C 0.3173(4) 0.2792(5) 0.8379(2) 0.0184(12) Uani 1 1 d . . . . .
C76 C 0.2666(4) 0.2102(4) 0.8216(2) 0.0183(12) Uani 1 1 d . . . . .
C77 C 0.3343(4) 0.3596(4) 0.7953(3) 0.0192(12) Uani 1 1 d . . . . .
H77 H 0.366209 0.403522 0.811900 0.023 Uiso 1 1 calc R . . . .
C78 C 0.3326(5) 0.4641(5) 0.7045(3) 0.0201(12) Uani 1 1 d . . . . .
C79 C 0.4483(5) 0.4494(5) 0.6964(3) 0.0248(13) Uani 1 1 d . . . . .
H79 H 0.514394 0.383636 0.714363 0.030 Uiso 1 1 calc R . . . .
C80 C 0.4658(5) 0.5319(5) 0.6618(3) 0.0297(14) Uani 1 1 d . . . . .
H80 H 0.544448 0.522661 0.655912 0.036 Uiso 1 1 calc R . . . .
C81 C 0.3689(5) 0.6282(5) 0.6358(3) 0.0302(14) Uani 1 1 d . . . . .
H81 H 0.381188 0.685110 0.612711 0.036 Uiso 1 1 calc R . . . .
C82 C 0.2536(5) 0.6412(5) 0.6437(3) 0.0268(14) Uani 1 1 d . . . . .
H82 H 0.187921 0.706793 0.625305 0.032 Uiso 1 1 calc R . . . .
C83 C 0.2335(5) 0.5598(5) 0.6779(3) 0.0209(12) Uani 1 1 d . . . . .
C84 C 0.1085(5) 0.5757(5) 0.6892(3) 0.0236(13) Uani 1 1 d D . . . .
H84A H 0.088916 0.584344 0.733341 0.028 Uiso 1 1 calc R . . . .
H84B H 0.050301 0.646606 0.666643 0.028 Uiso 1 1 calc R . . . .
C85 C 0.2265(5) -0.0313(5) 0.8882(3) 0.0283(14) Uani 1 1 d . . . . .
H85A H 0.180731 -0.000251 0.925629 0.042 Uiso 1 1 calc GR . . . .
H85B H 0.310772 -0.081861 0.898407 0.042 Uiso 1 1 calc GR . . . .
H85C H 0.194339 -0.075013 0.868712 0.042 Uiso 1 1 calc GR . . . .
N71 N 0.3115(4) 0.3782(4) 0.7381(2) 0.0204(10) Uani 1 1 d . . . . .
O71 O 0.2198(3) 0.2171(3) 0.76750(17) 0.0196(8) Uani 1 1 d . . . . .
O72 O 0.2173(3) 0.0626(3) 0.84653(17) 0.0208(8) Uani 1 1 d . . . . .
O73 O 0.0987(3) 0.4797(3) 0.66990(19) 0.0247(9) Uani 1 1 d D . . . .
H73A H 0.0222(11) 0.5011(18) 0.666(3) 0.037 Uiso 1 1 d DR . . . .
C91 C 0.3384(5) -0.1047(5) 0.7335(2) 0.0212(12) Uani 1 1 d . . . . .
C92 C 0.4544(6) -0.2139(5) 0.7348(3) 0.0360(16) Uani 1 1 d . . . . .
H92A H 0.459569 -0.257224 0.699402 0.054 Uiso 1 1 calc GR . . . .
H92B H 0.458621 -0.259991 0.772489 0.054 Uiso 1 1 calc GR . . . .
H92C H 0.520995 -0.195924 0.733464 0.054 Uiso 1 1 calc GR . . . .
O92 O 0.3346(3) -0.0101(3) 0.71507(18) 0.0244(9) Uani 1 1 d . . . . .
O93 O 0.2411(3) -0.1053(3) 0.75165(18) 0.0239(9) Uani 1 1 d . . . . .
N2 N -0.2098(5) 0.6065(4) 0.6466(3) 0.0329(13) Uani 1 1 d . . . . .
O6 O -0.1756(5) 0.6743(4) 0.6214(2) 0.0541(15) Uani 1 1 d . . . . .
O5 O -0.3074(4) 0.6143(4) 0.6345(3) 0.0607(16) Uani 1 1 d . . . . .
O4 O -0.1382(4) 0.5299(4) 0.6840(2) 0.0470(13) Uani 1 1 d . . . . .
N1 N -0.3767(5) 0.1753(5) 0.9579(3) 0.0364(14) Uani 1 1 d . . . . .
O2 O -0.3263(4) 0.0681(4) 0.9566(2) 0.0392(12) Uani 1 1 d . . . . .
O1 O -0.3745(4) 0.2347(4) 0.9095(2) 0.0377(11) Uani 1 1 d . . . . .
O3 O -0.4275(4) 0.2239(4) 1.0052(2) 0.0500(14) Uani 1 1 d . . . . .
C1S C -0.4618(7) 0.8575(8) 0.5605(4) 0.081(3) Uani 1 1 d . U . . .
H1SA H -0.522741 0.917732 0.533941 0.122 Uiso 1 1 calc GR . . . .
H1SB H -0.489267 0.868704 0.603167 0.122 Uiso 1 1 calc GR . . . .
H1SC H -0.448606 0.782115 0.549161 0.122 Uiso 1 1 calc GR . . . .
O1S O -0.3481(6) 0.8636(6) 0.5534(4) 0.097(2) Uani 1 1 d . U . . .
H1S H -0.291538 0.802238 0.567956 0.146 Uiso 1 1 calc GR . . . .


_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
Ce O11 2.542(4) . ?
Ce O12 2.693(4) . ?
Ce O31 2.411(4) . ?
Ce O32 2.711(4) . ?
Ce O51 2.414(4) . ?
Ce O52 2.676(4) . ?
Ce O71 2.514(4) . ?
Ce O72 2.674(4) . ?
Ce O92 2.564(4) . ?
Ce O93 2.551(4) . ?
Zn2 N51 2.102(5) . ?
Zn2 O51 2.015(4) . ?
Zn2 O53 2.224(4) . ?
Zn2 N71 2.040(5) . ?
Zn2 O71 2.071(4) . ?
Zn2 O73 2.314(4) . ?
Zn1 N11 2.046(4) . ?
Zn1 O11 2.070(4) . ?
Zn1 O13 2.262(4) . ?
Zn1 N31 2.089(5) . ?
Zn1 O31 2.037(4) . ?
Zn1 O33 2.287(4) . ?
C11 C12 1.408(7) . ?
C11 C16 1.413(7) . ?
C11 C17 1.455(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(7) . ?
C15 C16 1.420(7) . ?
C15 O12 1.384(6) . ?
C16 O11 1.326(6) . ?
C17 H17 0.9500 . ?
C17 N11 1.293(7) . ?
C18 C19 1.394(7) . ?
C18 C23 1.395(7) . ?
C18 N11 1.437(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(8) . ?
C23 C24 1.514(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O13 1.443(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 O12 1.458(6) . ?
O13 H13A 0.878(9) . ?
C31 C32 1.405(7) . ?
C31 C36 1.402(7) . ?
C31 C37 1.463(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.362(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C35 C36 1.423(7) . ?
C35 O32 1.383(6) . ?
C36 O31 1.334(6) . ?
C37 H37 0.9500 . ?
C37 N31 1.287(6) . ?
C38 C39 1.382(7) . ?
C38 C43 1.411(7) . ?
C38 N31 1.433(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(7) . ?
C43 C44 1.523(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O33 1.440(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 O32 1.445(6) . ?
O33 H33A 0.887(10) . ?
C51 C52 1.400(7) . ?
C51 C56 1.416(7) . ?
C51 C57 1.462(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.403(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(7) . ?
C55 C56 1.420(7) . ?
C55 O52 1.381(6) . ?
C56 O51 1.337(6) . ?
C57 H57 0.9500 . ?
C57 N51 1.302(7) . ?
C58 C59 1.390(8) . ?
C58 C63 1.408(8) . ?
C58 N51 1.437(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(7) . ?
C63 C64 1.513(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O53 1.432(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 O52 1.443(6) . ?
O53 H53A 0.885(10) . ?
C71 C72 1.376(8) . ?
C71 C76 1.424(7) . ?
C71 O72 1.385(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.374(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.407(7) . ?
C75 C76 1.416(7) . ?
C75 C77 1.456(7) . ?
C76 O71 1.327(6) . ?
C77 H77 0.9500 . ?
C77 N71 1.279(7) . ?
C78 C79 1.391(7) . ?
C78 C83 1.406(7) . ?
C78 N71 1.438(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.390(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.394(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.387(7) . ?
C83 C84 1.510(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 O73 1.430(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 O72 1.452(6) . ?
O73 H73A 0.878(9) . ?
C91 C92 1.495(7) . ?
C91 O92 1.270(6) . ?
C91 O93 1.284(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N2 O6 1.258(6) . ?
N2 O5 1.233(7) . ?
N2 O4 1.263(7) . ?
N1 O2 1.252(6) . ?
N1 O1 1.283(6) . ?
N1 O3 1.245(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S O1S 1.485(9) . ?
O1S H1S 0.8400 . ?

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
O11 Ce O12 59.87(11) . . ?
O11 Ce O32 108.71(11) . . ?
O11 Ce O52 71.14(11) . . ?
O11 Ce O72 121.31(11) . . ?
O11 Ce O92 112.08(11) . . ?
O11 Ce O93 71.55(12) . . ?
O12 Ce O32 146.73(11) . . ?
O31 Ce O11 62.07(12) . . ?
O31 Ce O12 121.79(12) . . ?
O31 Ce O32 59.90(11) . . ?
O31 Ce O51 145.90(12) . . ?
O31 Ce O52 91.31(12) . . ?
O31 Ce O71 117.00(12) . . ?
O31 Ce O72 70.74(12) . . ?
O31 Ce O92 130.85(12) . . ?
O31 Ce O93 84.94(12) . . ?
O51 Ce O11 117.33(12) . . ?
O51 Ce O12 70.64(12) . . ?
O51 Ce O32 92.00(12) . . ?
O51 Ce O52 59.87(11) . . ?
O51 Ce O71 61.51(12) . . ?
O51 Ce O72 121.33(12) . . ?
O51 Ce O92 82.49(12) . . ?
O51 Ce O93 128.54(12) . . ?
O52 Ce O12 74.22(11) . . ?
O52 Ce O32 72.51(11) . . ?
O71 Ce O11 176.83(11) . . ?
O71 Ce O12 121.20(11) . . ?
O71 Ce O32 68.70(12) . . ?
O71 Ce O52 106.07(11) . . ?
O71 Ce O72 60.04(11) . . ?
O71 Ce O92 70.91(12) . . ?
O71 Ce O93 111.55(12) . . ?
O72 Ce O12 141.62(11) . . ?
O72 Ce O32 71.64(11) . . ?
O72 Ce O52 144.15(11) . . ?
O92 Ce O12 70.90(12) . . ?
O92 Ce O32 136.51(12) . . ?
O92 Ce O52 135.31(12) . . ?
O92 Ce O72 74.78(12) . . ?
O93 Ce O12 73.78(12) . . ?
O93 Ce O32 135.54(12) . . ?
O93 Ce O52 139.46(12) . . ?
O93 Ce O72 71.48(12) . . ?
O93 Ce O92 50.98(12) . . ?
N51 Zn2 O53 83.04(16) . . ?
N51 Zn2 O73 87.61(16) . . ?
O51 Zn2 N51 86.50(17) . . ?
O51 Zn2 O53 106.35(15) . . ?
O51 Zn2 N71 155.34(17) . . ?
O51 Zn2 O71 76.21(15) . . ?
O51 Zn2 O73 85.92(14) . . ?
O53 Zn2 O73 164.00(14) . . ?
N71 Zn2 N51 113.13(18) . . ?
N71 Zn2 O53 91.34(16) . . ?
N71 Zn2 O71 89.89(17) . . ?
N71 Zn2 O73 80.41(16) . . ?
O71 Zn2 N51 152.58(16) . . ?
O71 Zn2 O53 81.67(14) . . ?
O71 Zn2 O73 111.77(14) . . ?
N11 Zn1 O11 90.50(17) . . ?
N11 Zn1 O13 82.48(15) . . ?
N11 Zn1 N31 110.25(18) . . ?
N11 Zn1 O33 88.21(15) . . ?
O11 Zn1 O13 110.54(14) . . ?
O11 Zn1 N31 153.50(16) . . ?
O11 Zn1 O33 82.63(13) . . ?
O13 Zn1 O33 163.81(14) . . ?
N31 Zn1 O13 89.04(16) . . ?
N31 Zn1 O33 81.78(15) . . ?
O31 Zn1 N11 159.42(16) . . ?
O31 Zn1 O11 76.97(14) . . ?
O31 Zn1 O13 86.69(14) . . ?
O31 Zn1 N31 86.92(16) . . ?
O31 Zn1 O33 105.98(14) . . ?
C12 C11 C16 120.9(5) . . ?
C12 C11 C17 115.2(5) . . ?
C16 C11 C17 123.9(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 122.0(5) . . ?
O12 C15 C14 122.8(5) . . ?
O12 C15 C16 115.2(5) . . ?
C11 C16 C15 116.5(5) . . ?
O11 C16 C11 126.3(5) . . ?
O11 C16 C15 117.1(5) . . ?
C11 C17 H17 116.6 . . ?
N11 C17 C11 126.7(5) . . ?
N11 C17 H17 116.6 . . ?
C19 C18 C23 121.8(5) . . ?
C19 C18 N11 121.2(5) . . ?
C23 C18 N11 116.8(5) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C24 119.7(5) . . ?
C22 C23 C18 117.9(5) . . ?
C22 C23 C24 122.4(5) . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O13 C24 C23 112.6(4) . . ?
O13 C24 H24A 109.1 . . ?
O13 C24 H24B 109.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
C17 N11 Zn1 124.9(4) . . ?
C17 N11 C18 119.5(5) . . ?
C18 N11 Zn1 115.1(3) . . ?
Zn1 O11 Ce 105.77(15) . . ?
C16 O11 Ce 127.2(3) . . ?
C16 O11 Zn1 122.7(3) . . ?
C15 O12 Ce 120.2(3) . . ?
C15 O12 C25 116.0(4) . . ?
C25 O12 Ce 122.9(3) . . ?
Zn1 O13 H13A 128.4(17) . . ?
C24 O13 Zn1 118.4(3) . . ?
C24 O13 H13A 107.4(16) . . ?
C32 C31 C37 118.6(5) . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 C37 122.2(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(6) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 121.2(5) . . ?
C34 C35 O32 125.6(5) . . ?
O32 C35 C36 113.2(5) . . ?
C31 C36 C35 118.3(5) . . ?
O31 C36 C31 125.0(5) . . ?
O31 C36 C35 116.7(5) . . ?
C31 C37 H37 116.6 . . ?
N31 C37 C31 126.8(5) . . ?
N31 C37 H37 116.6 . . ?
C39 C38 C43 120.4(5) . . ?
C39 C38 N31 121.6(5) . . ?
C43 C38 N31 117.9(5) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(5) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C44 121.5(5) . . ?
C42 C43 C38 118.5(5) . . ?
C42 C43 C44 119.7(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O33 C44 C43 110.5(4) . . ?
O33 C44 H44A 109.5 . . ?
O33 C44 H44B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
C37 N31 Zn1 121.6(4) . . ?
C37 N31 C38 118.2(5) . . ?
C38 N31 Zn1 119.0(3) . . ?
Zn1 O31 Ce 111.77(15) . . ?
C36 O31 Ce 126.7(3) . . ?
C36 O31 Zn1 121.4(3) . . ?
C35 O32 Ce 115.8(3) . . ?
C35 O32 C45 116.7(4) . . ?
C45 O32 Ce 124.5(3) . . ?
Zn1 O33 H33A 121.9(17) . . ?
C44 O33 Zn1 122.0(3) . . ?
C44 O33 H33A 105.0(16) . . ?
C52 C51 C56 119.2(5) . . ?
C52 C51 C57 118.3(5) . . ?
C56 C51 C57 122.4(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(5) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 121.1(5) . . ?
O52 C55 C54 127.1(5) . . ?
O52 C55 C56 111.8(5) . . ?
C51 C56 C55 118.7(5) . . ?
O51 C56 C51 123.9(5) . . ?
O51 C56 C55 117.4(5) . . ?
C51 C57 H57 117.3 . . ?
N51 C57 C51 125.4(5) . . ?
N51 C57 H57 117.3 . . ?
C59 C58 C63 121.0(5) . . ?
C59 C58 N51 122.4(5) . . ?
C63 C58 N51 116.6(5) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.3(6) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(6) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(6) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.9(6) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C64 121.8(5) . . ?
C62 C63 C58 118.0(5) . . ?
C62 C63 C64 120.0(5) . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
O53 C64 C63 110.5(4) . . ?
O53 C64 H64A 109.6 . . ?
O53 C64 H64B 109.6 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
C57 N51 Zn2 123.3(4) . . ?
C57 N51 C58 117.9(5) . . ?
C58 N51 Zn2 118.4(4) . . ?
Zn2 O51 Ce 112.68(16) . . ?
C56 O51 Ce 124.8(3) . . ?
C56 O51 Zn2 122.0(3) . . ?
C55 O52 Ce 117.1(3) . . ?
C55 O52 C65 116.7(4) . . ?
C65 O52 Ce 125.4(3) . . ?
Zn2 O53 H53A 122.9(17) . . ?
C64 O53 Zn2 121.4(3) . . ?
C64 O53 H53A 104.9(16) . . ?
C72 C71 C76 122.6(5) . . ?
C72 C71 O72 124.2(5) . . ?
O72 C71 C76 113.2(5) . . ?
C71 C72 H72 120.4 . . ?
C71 C72 C73 119.3(5) . . ?
C73 C72 H72 120.4 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.9(5) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.8(5) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C76 119.4(5) . . ?
C74 C75 C77 116.9(5) . . ?
C76 C75 C77 123.6(5) . . ?
C75 C76 C71 117.1(5) . . ?
O71 C76 C71 118.2(5) . . ?
O71 C76 C75 124.7(5) . . ?
C75 C77 H77 116.1 . . ?
N71 C77 C75 127.9(5) . . ?
N71 C77 H77 116.1 . . ?
C79 C78 C83 121.6(5) . . ?
C79 C78 N71 120.7(5) . . ?
C83 C78 N71 117.7(5) . . ?
C78 C79 H79 120.4 . . ?
C80 C79 C78 119.1(6) . . ?
C80 C79 H79 120.4 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.3(6) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0(6) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 120.9(6) . . ?
C83 C82 H82 119.5 . . ?
C78 C83 C84 120.4(5) . . ?
C82 C83 C78 118.0(5) . . ?
C82 C83 C84 121.5(5) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.0 . . ?
O73 C84 C83 110.9(4) . . ?
O73 C84 H84A 109.5 . . ?
O73 C84 H84B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
C77 N71 Zn2 125.8(4) . . ?
C77 N71 C78 118.7(5) . . ?
C78 N71 Zn2 115.4(4) . . ?
Zn2 O71 Ce 106.90(15) . . ?
C76 O71 Ce 126.7(3) . . ?
C76 O71 Zn2 125.5(3) . . ?
C71 O72 Ce 120.9(3) . . ?
C71 O72 C85 115.8(4) . . ?
C85 O72 Ce 123.2(3) . . ?
Zn2 O73 H73A 126.3(16) . . ?
C84 O73 Zn2 121.3(3) . . ?
C84 O73 H73A 107.6(16) . . ?
O92 C91 C92 120.6(5) . . ?
O92 C91 O93 119.1(5) . . ?
O93 C91 C92 120.3(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 O92 Ce 94.8(3) . . ?
C91 O93 Ce 95.0(3) . . ?
O6 N2 O4 116.5(6) . . ?
O5 N2 O6 121.1(6) . . ?
O5 N2 O4 122.4(6) . . ?
O2 N1 O1 118.8(5) . . ?
O3 N1 O2 120.9(6) . . ?
O3 N1 O1 120.3(5) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 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
C11 C12 C13 C14 -0.1(8) . . . . ?
C11 C16 O11 Ce 174.8(4) . . . . ?
C11 C16 O11 Zn1 21.5(7) . . . . ?
C11 C17 N11 Zn1 -7.4(7) . . . . ?
C11 C17 N11 C18 -179.1(5) . . . . ?
C12 C11 C16 C15 -1.8(7) . . . . ?
C12 C11 C16 O11 177.8(5) . . . . ?
C12 C11 C17 N11 174.1(5) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C13 C14 C15 O12 -178.5(5) . . . . ?
C14 C15 C16 C11 0.4(7) . . . . ?
C14 C15 C16 O11 -179.2(5) . . . . ?
C14 C15 O12 Ce -176.1(4) . . . . ?
C14 C15 O12 C25 -6.3(7) . . . . ?
C15 C16 O11 Ce -5.6(6) . . . . ?
C15 C16 O11 Zn1 -158.9(3) . . . . ?
C16 C11 C12 C13 1.7(8) . . . . ?
C16 C11 C17 N11 -4.3(8) . . . . ?
C16 C15 O12 Ce 4.2(6) . . . . ?
C16 C15 O12 C25 174.0(4) . . . . ?
C17 C11 C12 C13 -176.8(5) . . . . ?
C17 C11 C16 C15 176.5(5) . . . . ?
C17 C11 C16 O11 -3.9(8) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C18 C23 C24 O13 -62.5(7) . . . . ?
C19 C18 C23 C22 1.3(9) . . . . ?
C19 C18 C23 C24 -175.9(5) . . . . ?
C19 C18 N11 Zn1 -114.8(5) . . . . ?
C19 C18 N11 C17 57.6(7) . . . . ?
C19 C20 C21 C22 2.9(10) . . . . ?
C20 C21 C22 C23 -2.3(10) . . . . ?
C21 C22 C23 C18 0.2(9) . . . . ?
C21 C22 C23 C24 177.4(6) . . . . ?
C22 C23 C24 O13 120.5(6) . . . . ?
C23 C18 C19 C20 -0.8(8) . . . . ?
C23 C18 N11 Zn1 60.9(6) . . . . ?
C23 C18 N11 C17 -126.6(5) . . . . ?
C23 C24 O13 Zn1 41.4(6) . . . . ?
N11 C18 C19 C20 174.8(5) . . . . ?
N11 C18 C23 C22 -174.4(5) . . . . ?
N11 C18 C23 C24 8.4(8) . . . . ?
O12 C15 C16 C11 -179.9(4) . . . . ?
O12 C15 C16 O11 0.5(7) . . . . ?
C31 C32 C33 C34 -2.0(9) . . . . ?
C31 C36 O31 Ce -154.3(4) . . . . ?
C31 C36 O31 Zn1 30.9(7) . . . . ?
C31 C37 N31 Zn1 -16.8(7) . . . . ?
C31 C37 N31 C38 175.7(5) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
C32 C31 C36 O31 179.1(5) . . . . ?
C32 C31 C37 N31 173.4(5) . . . . ?
C32 C33 C34 C35 1.6(9) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C33 C34 C35 O32 179.7(5) . . . . ?
C34 C35 C36 C31 -0.7(8) . . . . ?
C34 C35 C36 O31 -179.5(5) . . . . ?
C34 C35 O32 Ce 160.2(5) . . . . ?
C34 C35 O32 C45 -1.4(8) . . . . ?
C35 C36 O31 Ce 24.4(6) . . . . ?
C35 C36 O31 Zn1 -150.4(4) . . . . ?
C36 C31 C32 C33 1.0(8) . . . . ?
C36 C31 C37 N31 -9.8(8) . . . . ?
C36 C35 O32 Ce -19.8(6) . . . . ?
C36 C35 O32 C45 178.6(5) . . . . ?
C37 C31 C32 C33 177.9(5) . . . . ?
C37 C31 C36 C35 -176.4(5) . . . . ?
C37 C31 C36 O31 2.3(8) . . . . ?
C38 C39 C40 C41 1.7(9) . . . . ?
C38 C43 C44 O33 -58.0(7) . . . . ?
C39 C38 C43 C42 -1.4(8) . . . . ?
C39 C38 C43 C44 -175.2(5) . . . . ?
C39 C38 N31 Zn1 -122.0(5) . . . . ?
C39 C38 N31 C37 45.8(7) . . . . ?
C39 C40 C41 C42 -3.1(9) . . . . ?
C40 C41 C42 C43 2.3(9) . . . . ?
C41 C42 C43 C38 0.0(8) . . . . ?
C41 C42 C43 C44 173.9(5) . . . . ?
C42 C43 C44 O33 128.3(5) . . . . ?
C43 C38 C39 C40 0.6(8) . . . . ?
C43 C38 N31 Zn1 59.0(6) . . . . ?
C43 C38 N31 C37 -133.2(5) . . . . ?
C43 C44 O33 Zn1 47.4(6) . . . . ?
N31 C38 C39 C40 -178.5(5) . . . . ?
N31 C38 C43 C42 177.6(5) . . . . ?
N31 C38 C43 C44 3.9(8) . . . . ?
O32 C35 C36 C31 179.3(5) . . . . ?
O32 C35 C36 O31 0.5(7) . . . . ?
C51 C52 C53 C54 -2.3(8) . . . . ?
C51 C56 O51 Ce -152.4(4) . . . . ?
C51 C56 O51 Zn2 36.3(7) . . . . ?
C51 C57 N51 Zn2 -8.4(7) . . . . ?
C51 C57 N51 C58 178.7(5) . . . . ?
C52 C51 C56 C55 -3.3(8) . . . . ?
C52 C51 C56 O51 176.8(5) . . . . ?
C52 C51 C57 N51 168.5(5) . . . . ?
C52 C53 C54 C55 -2.6(8) . . . . ?
C53 C54 C55 C56 4.6(8) . . . . ?
C53 C54 C55 O52 -175.4(5) . . . . ?
C54 C55 C56 C51 -1.6(8) . . . . ?
C54 C55 C56 O51 178.3(5) . . . . ?
C54 C55 O52 Ce 159.7(4) . . . . ?
C54 C55 O52 C65 -10.9(8) . . . . ?
C55 C56 O51 Ce 27.6(6) . . . . ?
C55 C56 O51 Zn2 -143.7(4) . . . . ?
C56 C51 C52 C53 5.2(8) . . . . ?
C56 C51 C57 N51 -14.6(8) . . . . ?
C56 C55 O52 Ce -20.2(5) . . . . ?
C56 C55 O52 C65 169.2(5) . . . . ?
C57 C51 C52 C53 -177.8(5) . . . . ?
C57 C51 C56 C55 179.9(5) . . . . ?
C57 C51 C56 O51 0.0(8) . . . . ?
C58 C59 C60 C61 -2.0(10) . . . . ?
C58 C63 C64 O53 -60.3(7) . . . . ?
C59 C58 C63 C62 -1.3(9) . . . . ?
C59 C58 C63 C64 -175.6(5) . . . . ?
C59 C58 N51 Zn2 -122.7(5) . . . . ?
C59 C58 N51 C57 50.6(8) . . . . ?
C59 C60 C61 C62 1.0(10) . . . . ?
C60 C61 C62 C63 -0.1(9) . . . . ?
C61 C62 C63 C58 0.2(9) . . . . ?
C61 C62 C63 C64 174.7(5) . . . . ?
C62 C63 C64 O53 125.5(6) . . . . ?
C63 C58 C59 C60 2.1(9) . . . . ?
C63 C58 N51 Zn2 57.1(6) . . . . ?
C63 C58 N51 C57 -129.6(5) . . . . ?
C63 C64 O53 Zn2 50.0(6) . . . . ?
N51 C58 C59 C60 -178.1(6) . . . . ?
N51 C58 C63 C62 178.9(5) . . . . ?
N51 C58 C63 C64 4.6(8) . . . . ?
O52 C55 C56 C51 178.4(4) . . . . ?
O52 C55 C56 O51 -1.7(7) . . . . ?
C71 C72 C73 C74 -1.2(8) . . . . ?
C71 C76 O71 Ce 5.1(6) . . . . ?
C71 C76 O71 Zn2 -163.1(3) . . . . ?
C72 C71 C76 C75 0.9(8) . . . . ?
C72 C71 C76 O71 -177.9(5) . . . . ?
C72 C71 O72 Ce 171.7(4) . . . . ?
C72 C71 O72 C85 -6.3(7) . . . . ?
C72 C73 C74 C75 -0.6(8) . . . . ?
C73 C74 C75 C76 2.5(8) . . . . ?
C73 C74 C75 C77 -175.6(5) . . . . ?
C74 C75 C76 C71 -2.6(7) . . . . ?
C74 C75 C76 O71 176.1(5) . . . . ?
C74 C75 C77 N71 175.6(5) . . . . ?
C75 C76 O71 Ce -173.7(4) . . . . ?
C75 C76 O71 Zn2 18.1(7) . . . . ?
C75 C77 N71 Zn2 -3.0(8) . . . . ?
C75 C77 N71 C78 178.6(5) . . . . ?
C76 C71 C72 C73 1.0(8) . . . . ?
C76 C71 O72 Ce -9.8(5) . . . . ?
C76 C71 O72 C85 172.3(4) . . . . ?
C76 C75 C77 N71 -2.5(8) . . . . ?
C77 C75 C76 C71 175.4(5) . . . . ?
C77 C75 C76 O71 -5.9(8) . . . . ?
C78 C79 C80 C81 0.2(9) . . . . ?
C78 C83 C84 O73 -58.4(7) . . . . ?
C79 C78 C83 C82 -1.0(8) . . . . ?
C79 C78 C83 C84 -177.9(5) . . . . ?
C79 C78 N71 Zn2 -112.8(5) . . . . ?
C79 C78 N71 C77 65.8(7) . . . . ?
C79 C80 C81 C82 -1.0(9) . . . . ?
C80 C81 C82 C83 0.8(9) . . . . ?
C81 C82 C83 C78 0.2(9) . . . . ?
C81 C82 C83 C84 177.0(6) . . . . ?
C82 C83 C84 O73 124.8(6) . . . . ?
C83 C78 C79 C80 0.8(9) . . . . ?
C83 C78 N71 Zn2 64.2(6) . . . . ?
C83 C78 N71 C77 -117.2(6) . . . . ?
C83 C84 O73 Zn2 40.9(6) . . . . ?
N71 C78 C79 C80 177.6(5) . . . . ?
N71 C78 C83 C82 -177.9(5) . . . . ?
N71 C78 C83 C84 5.2(8) . . . . ?
O72 C71 C72 C73 179.4(5) . . . . ?
O72 C71 C76 C75 -177.6(4) . . . . ?
O72 C71 C76 O71 3.5(7) . . . . ?
C92 C91 O92 Ce -176.6(5) . . . . ?
C92 C91 O93 Ce 176.5(5) . . . . ?
O92 C91 O93 Ce -2.9(5) . . . . ?
O93 C91 O92 Ce 2.9(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 67 electrons were 
found in a volume of 306Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CH4O] per Formula Unit 
which account for 72 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 306.2 67.4 2MEOH

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_zn2ce               
;
PROBLEM:Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE:Some low angle reflections are probably missing due to the beamstop.
;
####################################################################### 
# 
# 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_zn2dy
_database_code_depnum_ccdc_archive 'CCDC 1515475'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H57 Dy N4 O14 Zn2, 2(N O3), 1.5(H2 O), 1[CH4O]'
_chemical_formula_sum            'C63 H64 Dy N6 O22.50 Zn2'
_chemical_formula_weight         1558.44
_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'
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                   22.6246(16)
_cell_length_b                   12.9505(6)
_cell_length_c                   24.2392(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.889(7)
_cell_angle_gamma                90
_cell_volume                     6590.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8682
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.5280
_cell_measurement_theta_min      1.8860
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light Yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     -1.73 182.27   0.50    2.00   6.61  -9.84 -31.50    --   368
  2  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25  92.08  233
  3  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25-123.92  233
  4  φ   -130.56  85.44   0.50    2.00  81.02  -9.84  31.50    --   432
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_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                4591
_reflns_number_total             5801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.032
_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)+(0.0847P)²+12.7352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 C4-H13
 1.91458 with sigma of 0.02
 Zn1-H13
 2.992945 with sigma of 0.02
 O103-O104 \\sim O2-O3
 with sigma of 0.04
 N101-O103 \\sim N1-O2
 with sigma of 0.02
 O104-O102 \\sim O3-O1
 with sigma of 0.04
 O103-O102 \\sim O2-O1
 with sigma of 0.04
 N101-O102 \\sim N1-O1
 with sigma of 0.02
 N101-O104 \\sim N1-O3
 with sigma of 0.02
2. Restrained planarity
 O1, N1, O2, O3
 with sigma of 0.001
3. Others
 Fixed Sof: H92A(0.5) H92B(0.5) H92C(0.5) N101(0.75) O103(0.75) O104(0.75)
 O102(0.75) O1(0.25) N1(0.25) O2(0.25) O3(0.25) O4(0.25) H4C(0.25) H4D(0.25)
 O5(0.25) H5A(0.25) H5B(0.25) O6(0.25) H6A(0.25) H6B(0.25)
 Fixed Uiso: O1(0.12) N1(0.12) O2(0.12) O3(0.12)
4.a Riding coordinates:
 O4(H4C,H4D), O5(H5A,H5B), O6(H6A,H6B)
4.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C12(H12), C32(H32), C39(H39), C17(H17), C42(H42), C14(H14),
 C13(H13A), C2(H2), C34(H34), C40(H40), C19(H19), C41(H41), C33(H33), C1(H1),
 C20(H20)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C92(H92A,H92B,H92C)
;
_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
Dy2 Dy 0.500000 0.52571(3) 0.750000 0.03956(15) Uani 1 2 d S T P . .
Zn1 Zn 0.63501(3) 0.50324(5) 0.70488(3) 0.0416(2) Uani 1 1 d D . . . .
O31 O 0.54095(17) 0.4702(3) 0.68028(15) 0.0369(8) Uani 1 1 d . . . . .
O11 O 0.61636(18) 0.5224(3) 0.78086(16) 0.0397(9) Uani 1 1 d . . . . .
O12 O 0.57178(18) 0.5935(3) 0.85623(16) 0.0473(10) Uani 1 1 d . . . . .
O92 O 0.5383(2) 0.6947(3) 0.73331(18) 0.0522(10) Uani 1 1 d . . . . .
O33 O 0.64337(19) 0.6755(3) 0.70831(17) 0.0479(10) Uani 1 1 d . . . . .
O32 O 0.45102(19) 0.3607(3) 0.68820(17) 0.0487(10) Uani 1 1 d . . . . .
O13 O 0.64945(19) 0.3284(3) 0.68734(18) 0.0494(10) Uani 1 1 d D . . . .
H13 H 0.6246(12) 0.290(2) 0.6579(18) 0.074 Uiso 1 1 d D U . . .
O00A N 0.6164(2) 0.5265(3) 0.61504(19) 0.0382(10) Uani 1 1 d . . . . .
N00M N 0.7301(2) 0.4886(3) 0.7534(2) 0.0421(11) Uani 1 1 d . . . . .
C11 C 0.6376(3) 0.5878(4) 0.8768(2) 0.0421(13) Uani 1 1 d . . . . .
C36 C 0.5106(2) 0.4118(4) 0.6332(2) 0.0377(12) Uani 1 1 d . . . . .
C37 C 0.5736(3) 0.4729(4) 0.5742(2) 0.0422(13) Uani 1 1 d . . . . .
H37 H 0.574533 0.475427 0.535384 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6596(3) 0.5478(4) 0.8329(2) 0.0385(12) Uani 1 1 d . . . . .
C31 C 0.4601(3) 0.3493(4) 0.6350(2) 0.0426(13) Uani 1 1 d . . . . .
C38 C 0.6592(3) 0.5891(4) 0.5988(2) 0.0419(13) Uani 1 1 d . . . . .
C15 C 0.7263(3) 0.5401(4) 0.8492(2) 0.0410(13) Uani 1 1 d . . . . .
C35 C 0.5247(3) 0.4099(4) 0.5819(2) 0.0441(13) Uani 1 1 d . . . . .
C43 C 0.6705(3) 0.6888(4) 0.6204(2) 0.0436(13) Uani 1 1 d . . . . .
C12 C 0.6778(3) 0.6157(5) 0.9320(2) 0.0514(15) Uani 1 1 d . . . . .
H12 H 0.661528 0.642787 0.959976 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7691(3) 0.4589(4) 0.7205(3) 0.0431(13) Uani 1 1 d . . . . .
C32 C 0.4262(3) 0.2859(5) 0.5894(3) 0.0561(16) Uani 1 1 d . . . . .
H32 H 0.393324 0.243284 0.592312 0.067 Uiso 1 1 calc R U . . .
C91 C 0.500000 0.7449(6) 0.750000 0.050(2) Uani 1 2 d S T P . .
C3 C 0.7576(3) 0.3618(4) 0.6945(3) 0.0470(14) Uani 1 1 d . . . . .
C25 C 0.5461(3) 0.6429(5) 0.8967(3) 0.0594(17) Uani 1 1 d . . . . .
H25A H 0.558127 0.716043 0.901089 0.089 Uiso 1 1 calc R U . . .
H25B H 0.563443 0.608974 0.935579 0.089 Uiso 1 1 calc R U . . .
H25C H 0.499595 0.636876 0.880516 0.089 Uiso 1 1 calc R U . . .
C39 C 0.6919(3) 0.5494(5) 0.5650(3) 0.0542(15) Uani 1 1 d . . . . .
H39 H 0.686318 0.479313 0.552419 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7573(3) 0.5097(4) 0.8089(3) 0.0446(14) Uani 1 1 d . . . . .
H17 H 0.802477 0.504992 0.825435 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7121(3) 0.7516(5) 0.6051(3) 0.0531(15) Uani 1 1 d . . . . .
H42 H 0.719210 0.821028 0.618750 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7674(3) 0.5664(5) 0.9069(3) 0.0517(14) Uani 1 1 d . . . . .
H14 H 0.812045 0.558122 0.918230 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7433(3) 0.6040(5) 0.9472(3) 0.0588(17) Uani 1 1 d . . . . .
H13A H 0.771651 0.622407 0.985968 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7921(3) 0.3351(5) 0.6585(3) 0.0562(16) Uani 1 1 d . . . . .
H2 H 0.785343 0.269494 0.639582 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6339(3) 0.7361(4) 0.6552(3) 0.0490(14) Uani 1 1 d . . . . .
H44A H 0.648613 0.807766 0.666532 0.059 Uiso 1 1 calc R U . . .
H44B H 0.587928 0.738345 0.629999 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4891(3) 0.3445(5) 0.5348(3) 0.0537(15) Uani 1 1 d . . . . .
H34 H 0.499114 0.341925 0.500048 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7328(3) 0.6132(6) 0.5496(3) 0.0621(18) Uani 1 1 d . . . . .
H40 H 0.753738 0.587486 0.524986 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7125(3) 0.2885(5) 0.7061(3) 0.0541(15) Uani 1 1 d D . . . .
H4A H 0.711872 0.222881 0.684865 0.065 Uiso 1 1 calc R U . . .
H4B H 0.727992 0.273134 0.749151 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8128(3) 0.5257(5) 0.7133(3) 0.0546(16) Uani 1 1 d . . . . .
H19 H 0.820372 0.591199 0.732257 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7431(3) 0.7116(6) 0.5695(3) 0.0624(18) Uani 1 1 d . . . . .
H41 H 0.771759 0.753993 0.559278 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4408(3) 0.2848(5) 0.5377(3) 0.0606(17) Uani 1 1 d . . . . .
H33 H 0.416964 0.242498 0.504894 0.073 Uiso 1 1 calc R U . . .
C1 C 0.8349(3) 0.4016(5) 0.6502(3) 0.0663(19) Uani 1 1 d . . . . .
H1 H 0.857204 0.382632 0.625395 0.080 Uiso 1 1 calc R U . . .
C45 C 0.4078(4) 0.2906(6) 0.6995(3) 0.074(2) Uani 1 1 d . . . . .
H45A H 0.410399 0.299308 0.740546 0.111 Uiso 1 1 calc R U . . .
H45B H 0.419147 0.219479 0.693766 0.111 Uiso 1 1 calc R U . . .
H45C H 0.364219 0.305024 0.672036 0.111 Uiso 1 1 calc R U . . .
C20 C 0.8456(4) 0.4958(6) 0.6779(4) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.876114 0.541265 0.672773 0.084 Uiso 1 1 calc R U . . .
C92 C 0.500000 0.8585(7) 0.750000 0.083(3) Uani 1 2 d S T P . .
H92A H 0.525315 0.883768 0.789990 0.125 Uiso 0.5 1 calc R U P A -1
H92B H 0.456164 0.883768 0.738143 0.125 Uiso 0.5 1 calc R U P A -1
H92C H 0.518521 0.883768 0.721867 0.125 Uiso 0.5 1 calc R U P A -1
N101 N 0.6118(4) 0.2204(8) 0.5464(4) 0.078(2) Uani 0.75 1 d D . P B 1
O103 O 0.5931(5) 0.1668(7) 0.5035(4) 0.116(3) Uani 0.75 1 d D . P B 1
O104 O 0.6378(4) 0.3014(7) 0.5477(4) 0.094(2) Uani 0.75 1 d D . P B 1
O102 O 0.6052(4) 0.1889(6) 0.5947(4) 0.095(2) Uani 0.75 1 d D . P B 1
O1 O 0.5074(11) 0.057(2) 0.6517(9) 0.120 Uiso 0.25 1 d D U P C 2
N1 N 0.5586(9) 0.0662(18) 0.6386(4) 0.120 Uiso 0.25 1 d D U P C 2
O2 O 0.5755(13) -0.0096(19) 0.6226(10) 0.120 Uiso 0.25 1 d D U P C 2
O3 O 0.5928(11) 0.1358(19) 0.6393(9) 0.120 Uiso 0.25 1 d D U P C 2
O4 O 0.5695(14) 0.173(2) 0.6888(13) 0.122(9) Uiso 0.25 1 d . . P D 1
H4C H 0.560520 0.218565 0.660627 0.183 Uiso 0.25 1 d R U P D 1
H4D H 0.533790 0.163305 0.693937 0.183 Uiso 0.25 1 d R U P D 1
O5 O 0.5419(17) 0.098(3) 0.6697(15) 0.140(11) Uiso 0.25 1 d . . P E 3
H5A H 0.577373 0.101151 0.663531 0.211 Uiso 0.25 1 d R U P E 3
H5B H 0.550513 0.128291 0.703881 0.211 Uiso 0.25 1 d R U P E 3
O6 O 0.548(2) -0.063(4) 0.565(2) 0.23(2) Uiso 0.25 1 d . . P F 4
H6A H 0.513740 -0.031091 0.542641 0.339 Uiso 0.25 1 d R U P F 4
H6B H 0.579020 -0.022151 0.566391 0.339 Uiso 0.25 1 d R U P F 4


_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
Dy2 O31 2.323(3) 2_656 y
Dy2 O31 2.323(3) . y
Dy2 O11 2.454(4) . y
Dy2 O11 2.454(4) 2_656 y
Dy2 O12 2.631(4) . y
Dy2 O92 2.442(4) . y
Dy2 O92 2.442(4) 2_656 y
Dy2 O32 2.608(4) . y
Dy2 O32 2.608(4) 2_656 y
Zn1 O31 2.030(4) . y
Zn1 O11 2.052(4) . y
Zn1 O33 2.238(4) . y
Zn1 O13 2.349(4) . y
Zn1 O00A 2.080(4) . y
Zn1 N00M 2.040(5) . y
O31 C36 1.326(6) . ?
O11 C16 1.317(6) . ?
O12 C11 1.384(7) . ?
O12 C25 1.460(6) . ?
O92 C91 1.264(6) . ?
O33 C44 1.455(7) . ?
O32 C31 1.386(6) . ?
O32 C45 1.435(7) . ?
O13 H13 0.878(10) . ?
O13 C4 1.424(7) . ?
O00A C37 1.298(7) . ?
O00A C38 1.428(7) . ?
N00M C18 1.443(7) . ?
N00M C17 1.283(7) . ?
C11 C16 1.431(7) . ?
C11 C12 1.357(8) . ?
C36 C31 1.414(8) . ?
C36 C35 1.395(7) . ?
C37 H37 0.9500 . ?
C37 C35 1.441(8) . ?
C16 C15 1.414(8) . ?
C31 C32 1.362(8) . ?
C38 C43 1.381(8) . ?
C38 C39 1.392(8) . ?
C15 C17 1.451(8) . ?
C15 C14 1.403(8) . ?
C35 C34 1.409(8) . ?
C43 C42 1.393(8) . ?
C43 C44 1.514(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(9) . ?
C18 C3 1.387(8) . ?
C18 C19 1.373(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(8) . ?
C91 C92 1.472(13) . ?
C3 C2 1.415(8) . ?
C3 C4 1.495(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.392(9) . ?
C17 H17 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.401(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.372(8) . ?
C13 H13A 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.365(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.362(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.351(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.382(9) . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C1 H1 0.9500 . ?
C1 C20 1.370(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N101 O103 1.190(10) . ?
N101 O104 1.196(11) . ?
N101 O102 1.301(11) . ?
O1 N1 1.315(19) . ?
N1 O2 1.172(19) . ?
N1 O3 1.184(19) . ?
O4 H4C 0.8699 . ?
O4 H4D 0.8703 . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8698 . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8699 . ?

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
O31 Dy2 O31 143.96(17) 2_656 . y
O31 Dy2 O11 116.50(12) 2_656 . y
O31 Dy2 O11 62.81(12) . . y
O31 Dy2 O11 62.81(12) 2_656 2_656 y
O31 Dy2 O11 116.50(12) . 2_656 y
O31 Dy2 O12 70.09(12) 2_656 . y
O31 Dy2 O12 123.17(12) . . y
O31 Dy2 O92 83.94(12) . . y
O31 Dy2 O92 131.30(13) . 2_656 y
O31 Dy2 O92 83.94(12) 2_656 2_656 y
O31 Dy2 O92 131.30(13) 2_656 . y
O31 Dy2 O32 61.83(11) . . y
O31 Dy2 O32 61.83(11) 2_656 2_656 y
O31 Dy2 O32 88.00(12) . 2_656 y
O31 Dy2 O32 88.00(12) 2_656 . y
O11 Dy2 O11 178.02(17) . 2_656 y
O11 Dy2 O12 120.31(11) 2_656 . y
O11 Dy2 O12 60.45(11) . . y
O11 Dy2 O32 109.80(12) . . y
O11 Dy2 O32 109.80(12) 2_656 2_656 y
O11 Dy2 O32 68.46(12) . 2_656 y
O11 Dy2 O32 68.46(12) 2_656 . y
O92 Dy2 O11 70.10(13) . . y
O92 Dy2 O11 111.80(13) 2_656 . y
O92 Dy2 O11 111.80(13) . 2_656 y
O92 Dy2 O11 70.10(13) 2_656 2_656 y
O92 Dy2 O12 70.51(13) 2_656 . y
O92 Dy2 O12 74.65(13) . . y
O92 Dy2 O92 52.71(19) 2_656 . y
O92 Dy2 O32 137.74(12) 2_656 2_656 y
O92 Dy2 O32 137.74(12) . . y
O92 Dy2 O32 136.75(13) . 2_656 y
O92 Dy2 O32 136.75(13) 2_656 . y
O32 Dy2 O12 144.18(12) . . y
O32 Dy2 O12 74.70(12) 2_656 . y
O32 Dy2 O32 69.95(18) 2_656 . y
O31 Zn1 O11 75.25(14) . . y
O31 Zn1 O33 106.61(14) . . y
O31 Zn1 O13 86.85(14) . . y
O31 Zn1 O00A 86.65(16) . . y
O31 Zn1 N00M 156.14(17) . . y
O11 Zn1 O33 83.61(14) . . y
O11 Zn1 O13 111.61(14) . . y
O11 Zn1 O00A 153.23(17) . . y
O33 Zn1 O13 162.20(14) . . y
O00A Zn1 O33 82.88(15) . . y
O00A Zn1 O13 86.41(15) . . y
N00M Zn1 O11 91.10(18) . . y
N00M Zn1 O33 90.85(17) . . y
N00M Zn1 O13 80.03(16) . . y
N00M Zn1 O00A 112.08(19) . . y
Zn1 O31 Dy2 112.32(14) . . ?
C36 O31 Dy2 125.6(3) . . ?
C36 O31 Zn1 121.5(3) . . ?
Zn1 O11 Dy2 106.54(15) . . ?
C16 O11 Dy2 128.1(3) . . ?
C16 O11 Zn1 124.1(3) . . ?
C11 O12 Dy2 121.6(3) . . ?
C11 O12 C25 115.1(4) . . ?
C25 O12 Dy2 123.3(3) . . ?
C91 O92 Dy2 94.6(4) . . ?
C44 O33 Zn1 121.5(3) . . ?
C31 O32 Dy2 116.3(3) . . ?
C31 O32 C45 117.3(5) . . ?
C45 O32 Dy2 125.7(3) . . ?
Zn1 O13 H13 126.9(18) . . ?
C4 O13 Zn1 118.9(3) . . ?
C4 O13 H13 108.4(17) . . ?
C37 O00A Zn1 121.6(4) . . ?
C37 O00A C38 119.0(5) . . ?
C38 O00A Zn1 118.5(3) . . ?
C18 N00M Zn1 115.9(4) . . ?
C17 N00M Zn1 125.1(4) . . ?
C17 N00M C18 118.9(5) . . ?
O12 C11 C16 112.2(5) . . ?
C12 C11 O12 125.2(5) . . ?
C12 C11 C16 122.6(5) . . ?
O31 C36 C31 117.7(5) . . ?
O31 C36 C35 124.0(5) . . ?
C35 C36 C31 118.2(5) . . ?
O00A C37 H37 116.8 . . ?
O00A C37 C35 126.5(5) . . ?
C35 C37 H37 116.8 . . ?
O11 C16 C11 117.5(5) . . ?
O11 C16 C15 125.8(5) . . ?
C15 C16 C11 116.7(5) . . ?
O32 C31 C36 111.7(5) . . ?
C32 C31 O32 125.8(5) . . ?
C32 C31 C36 122.5(5) . . ?
C43 C38 O00A 118.4(5) . . ?
C43 C38 C39 120.4(5) . . ?
C39 C38 O00A 121.1(5) . . ?
C16 C15 C17 124.3(5) . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 C17 115.5(5) . . ?
C36 C35 C37 123.1(5) . . ?
C36 C35 C34 118.8(5) . . ?
C34 C35 C37 118.0(5) . . ?
C38 C43 C42 119.5(5) . . ?
C38 C43 C44 121.8(5) . . ?
C42 C43 C44 118.4(5) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(5) . . ?
C13 C12 H12 120.5 . . ?
C3 C18 N00M 116.3(5) . . ?
C19 C18 N00M 121.4(5) . . ?
C19 C18 C3 122.3(5) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(6) . . ?
C33 C32 H32 120.6 . . ?
O92 C91 Dy2 59.0(4) . . ?
O92 C91 Dy2 59.0(4) 2_656 . ?
O92 C91 O92 118.0(7) . 2_656 ?
O92 C91 C92 121.0(4) 2_656 . ?
O92 C91 C92 121.0(4) . . ?
C92 C91 Dy2 180.0 . . ?
C18 C3 C2 116.7(5) . . ?
C18 C3 C4 121.1(5) . . ?
C2 C3 C4 122.1(5) . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(6) . . ?
C40 C39 H39 120.3 . . ?
N00M C17 C15 126.8(6) . . ?
N00M C17 H17 116.6 . . ?
C15 C17 H17 116.6 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(6) . . ?
C41 C42 H42 120.3 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13A 119.5 . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.4(6) . . ?
C1 C2 H2 119.3 . . ?
O33 C44 C43 110.1(5) . . ?
O33 C44 H44A 109.6 . . ?
O33 C44 H44B 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.8(6) . . ?
C33 C34 H34 119.1 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
O13 C4 C3 112.5(5) . . ?
O13 C4 H4A 109.1 . . ?
O13 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(6) . . ?
C20 C19 H19 120.6 . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.1 . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C20 119.7(6) . . ?
C20 C1 H1 120.2 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C19 C20 H20 119.5 . . ?
C1 C20 C19 121.0(7) . . ?
C1 C20 H20 119.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O103 N101 O104 123.2(11) . . ?
O103 N101 O102 118.7(11) . . ?
O104 N101 O102 118.0(9) . . ?
O2 N1 O1 116(2) . . ?
O2 N1 O3 110(2) . . ?
O3 N1 O1 134(2) . . ?
H4C O4 H4D 104.5 . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.5 . . ?

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
Dy2 O31 C36 C31 -23.0(6) . . . . ?
Dy2 O31 C36 C35 155.7(4) . . . . ?
Dy2 O11 C16 C11 -3.8(7) . . . . ?
Dy2 O11 C16 C15 177.0(4) . . . . ?
Dy2 O12 C11 C16 3.5(6) . . . . ?
Dy2 O12 C11 C12 -176.2(4) . . . . ?
Dy2 O92 C91 O92 0.003(2) . . . 2_656 ?
Dy2 O92 C91 C92 180.000(2) . . . . ?
Dy2 O32 C31 C36 18.6(5) . . . . ?
Dy2 O32 C31 C32 -162.1(5) . . . . ?
Zn1 O31 C36 C31 147.9(4) . . . . ?
Zn1 O31 C36 C35 -33.4(7) . . . . ?
Zn1 O11 C16 C11 161.9(4) . . . . ?
Zn1 O11 C16 C15 -17.3(7) . . . . ?
Zn1 O33 C44 C43 -46.9(6) . . . . ?
Zn1 O13 C4 C3 -40.8(6) . . . . ?
Zn1 O00A C37 C35 14.7(8) . . . . ?
Zn1 O00A C38 C43 -56.6(6) . . . . ?
Zn1 O00A C38 C39 119.7(5) . . . . ?
Zn1 N00M C18 C3 -64.3(6) . . . . ?
Zn1 N00M C18 C19 112.7(6) . . . . ?
Zn1 N00M C17 C15 5.1(8) . . . . ?
O31 C36 C31 O32 -0.1(7) . . . . ?
O31 C36 C31 C32 -179.5(5) . . . . ?
O31 C36 C35 C37 -0.9(9) . . . . ?
O31 C36 C35 C34 179.9(5) . . . . ?
O11 C16 C15 C17 4.7(8) . . . . ?
O11 C16 C15 C14 -177.8(5) . . . . ?
O12 C11 C16 O11 -0.1(7) . . . . ?
O12 C11 C16 C15 179.1(4) . . . . ?
O12 C11 C12 C13 178.8(6) . . . . ?
O32 C31 C32 C33 178.9(6) . . . . ?
O00A C37 C35 C36 10.9(9) . . . . ?
O00A C37 C35 C34 -170.0(6) . . . . ?
O00A C38 C43 C42 -179.8(5) . . . . ?
O00A C38 C43 C44 -6.3(8) . . . . ?
O00A C38 C39 C40 179.4(6) . . . . ?
N00M C18 C3 C2 175.3(5) . . . . ?
N00M C18 C3 C4 -6.7(8) . . . . ?
N00M C18 C19 C20 -175.5(6) . . . . ?
C11 C16 C15 C17 -174.5(5) . . . . ?
C11 C16 C15 C14 3.0(8) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C36 C31 C32 C33 -1.9(9) . . . . ?
C36 C35 C34 C33 1.2(9) . . . . ?
C37 O00A C38 C43 134.4(5) . . . . ?
C37 O00A C38 C39 -49.3(8) . . . . ?
C37 C35 C34 C33 -177.9(6) . . . . ?
C16 C11 C12 C13 -0.8(9) . . . . ?
C16 C15 C17 N00M 2.2(9) . . . . ?
C16 C15 C14 C13 -2.9(9) . . . . ?
C31 C36 C35 C37 177.8(5) . . . . ?
C31 C36 C35 C34 -1.3(8) . . . . ?
C31 C32 C33 C34 1.7(10) . . . . ?
C38 O00A C37 C35 -176.7(5) . . . . ?
C38 C43 C42 C41 -1.9(9) . . . . ?
C38 C43 C44 O33 59.6(7) . . . . ?
C38 C39 C40 C41 2.9(10) . . . . ?
C15 C14 C13 C12 0.9(10) . . . . ?
C35 C36 C31 O32 -178.9(5) . . . . ?
C35 C36 C31 C32 1.7(8) . . . . ?
C35 C34 C33 C32 -1.4(10) . . . . ?
C43 C38 C39 C40 -4.3(9) . . . . ?
C43 C42 C41 C40 0.5(10) . . . . ?
C12 C11 C16 O11 179.5(5) . . . . ?
C12 C11 C16 C15 -1.2(8) . . . . ?
C18 N00M C17 C15 -179.5(5) . . . . ?
C18 C3 C2 C1 0.5(9) . . . . ?
C18 C3 C4 O13 60.8(8) . . . . ?
C18 C19 C20 C1 0.2(12) . . . . ?
C3 C18 C19 C20 1.3(10) . . . . ?
C3 C2 C1 C20 0.9(11) . . . . ?
C25 O12 C11 C16 -174.4(5) . . . . ?
C25 O12 C11 C12 6.0(8) . . . . ?
C39 C38 C43 C42 3.8(9) . . . . ?
C39 C38 C43 C44 177.3(6) . . . . ?
C39 C40 C41 C42 -1.0(11) . . . . ?
C17 N00M C18 C3 119.9(6) . . . . ?
C17 N00M C18 C19 -63.1(8) . . . . ?
C17 C15 C14 C13 174.8(6) . . . . ?
C42 C43 C44 O33 -126.9(6) . . . . ?
C14 C15 C17 N00M -175.4(6) . . . . ?
C2 C3 C4 O13 -121.3(6) . . . . ?
C2 C1 C20 C19 -1.3(12) . . . . ?
C44 C43 C42 C41 -175.6(6) . . . . ?
C4 C3 C2 C1 -177.4(6) . . . . ?
C19 C18 C3 C2 -1.6(9) . . . . ?
C19 C18 C3 C4 176.4(6) . . . . ?
C45 O32 C31 C36 -170.9(5) . . . . ?
C45 O32 C31 C32 8.4(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 272Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[CH4O] per Formula Unit 
which account for 72 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.126 0.449 0.468 33.8 8.6 '0.5 MeOH'
2 0.126 0.551 0.968 33.8 8.6 '0.5 MeOH'
3 0.374 0.051 0.532 33.8 8.8 '0.5 MeOH'
4 0.374 0.949 0.032 33.8 8.8 '0.5 MeOH'
5 0.626 0.051 0.968 33.8 8.6 '0.5 MeOH'
6 0.626 0.949 0.468 33.8 8.6 '0.5 MeOH'
7 0.874 0.449 0.032 33.8 8.8 '0.5 MeOH'
8 0.874 0.551 0.532 33.8 8.8 '0.5 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_Zn2Tb
_database_code_depnum_ccdc_archive 'CCDC 1515476'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H59 N4 O14 Tb Zn2, 2(N O3), 2(C H4 O), 1(C H4 O)'
_chemical_formula_sum            'C65 H71 N6 O23 Tb Zn2'
_chemical_formula_weight         1593.99
_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      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                   12.7840(16)
_cell_length_b                   13.1615(17)
_cell_length_c                   22.061(3)
_cell_angle_alpha                85.513(4)
_cell_angle_beta                 87.341(4)
_cell_angle_gamma                61.328(4)
_cell_volume                     3246.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_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             1516
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9410
_reflns_number_total             11448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.040
_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)+(0.0344P)²+3.7817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O53-H53
 0.85 with sigma of 0.01
 O33-H33
 0.85 with sigma of 0.01
 N2-O3 = N2-O5
 1.25 with sigma of 0.02
 N2-O1
 1.24 with sigma of 0.02
 N4-O4
 1.24 with sigma of 0.02
 N4-O2 = N4-O6
 1.25 with sigma of 0.02
 C64-H53
 1.896626 with sigma of 0.02
 C44-H33
 1.882775 with sigma of 0.02
 Zn2-H53
 2.964808 with sigma of 0.02
 Zn1-H33
 3.017247 with sigma of 0.02
 N2-O3 \\sim N2-O1 \\sim N2-O5
 with sigma of 0.02
 O3-O1 \\sim O1-O5 \\sim O5-O3
 with sigma of 0.04
 N2-O5 \\sim N2-O5A
 with sigma of 0.02
 N2-O3 \\sim N2-O3A
 with sigma of 0.02
 N2-O1 \\sim N2-O1A
 with sigma of 0.02
 N4-O2 \\sim N4-O4 \\sim N4-O6
 with sigma of 0.02
 O2-O4 \\sim O4-O6 \\sim O6-O2
 with sigma of 0.04
2. Restrained planarity
 N2, O3, O1, O5
 with sigma of 0.1
 N4, O2, O4, O6
 with sigma of 0.1
3. Rigid bond restraints
 O3, N2, O3A, O1, O1A, O5, O5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N2 \\sim O3 \\sim O1 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O5A \\sim O3 \\sim O3A \\sim O1 \\sim O1A \\sim O5 \\sim N2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N4 \\sim O2 \\sim O4 \\sim O6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 N2, O3, O1, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5A, O3, N2, O3A, O1, O5, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, O2, O4, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1A)=Sof(O3A)=Sof(O5A)=1-FVAR(1)
 Sof(O3)=Sof(O1)=Sof(O5)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C44(H44A,H44B), C84(H84A,H84B), C64(H64A,H64B)
7.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C17(H17), C14(H14), C13(H13A),
 C12(H12), C42(H42), C41(H41), C40(H40), C39(H39), C37(H37), C32(H32),
 C33(H33A), C34(H34), C52(H52), C53(H53A), C54(H54), C82(H82), C81(H81),
 C80(H80), C79(H79), C77(H77), C72(H72), C73(H73A), C74(H74), C59(H59),
 C60(H60), C61(H61), C62(H62), C57(H57)
7.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C85(H85A,H85B,H85C), C65(H65A,H65B,
 H65C), C92(H92A,H92B,H92C)
7.d Idealised tetrahedral OH refined as rotating group:
 O13(H13), O73(H73)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Tb1 Tb 0.61794(2) 0.60527(2) 0.23929(2) 0.03897(7) Uani 1 1 d . . . . .
Zn1 Zn 0.75368(4) 0.78352(4) 0.18939(2) 0.04478(12) Uani 1 1 d D . . . .
Zn2 Zn 0.43871(4) 0.46858(4) 0.28848(2) 0.04228(11) Uani 1 1 d D . . . .
O11 O 0.6343(2) 0.7351(2) 0.16654(11) 0.0411(6) Uani 1 1 d . . . . .
O13 O 0.9319(2) 0.6271(2) 0.19559(13) 0.0542(7) Uani 1 1 d . . . . .
H13 H 0.912666 0.579429 0.210606 0.081 Uiso 1 1 calc R U . . .
O12 O 0.4280(2) 0.7530(2) 0.17800(13) 0.0499(7) Uani 1 1 d . . . . .
O32 O 0.7183(2) 0.5549(2) 0.34667(12) 0.0486(7) Uani 1 1 d . . . . .
O31 O 0.7215(2) 0.7090(2) 0.26825(11) 0.0431(6) Uani 1 1 d . . . . .
O52 O 0.6527(2) 0.5230(2) 0.12977(12) 0.0477(7) Uani 1 1 d . . . . .
O51 O 0.5035(2) 0.5094(2) 0.20914(11) 0.0412(6) Uani 1 1 d . . . . .
O73 O 0.6041(2) 0.2926(2) 0.28172(13) 0.0521(7) Uani 1 1 d . . . . .
H73 H 0.650620 0.315311 0.268145 0.078 Uiso 1 1 calc R U . . .
N9 N 0.4501(3) 0.4124(3) 0.37990(14) 0.0421(7) Uani 1 1 d . . . . .
O71 O 0.4939(2) 0.5807(2) 0.31228(11) 0.0402(6) Uani 1 1 d . . . . .
O72 O 0.4824(2) 0.7794(2) 0.30624(12) 0.0497(7) Uani 1 1 d . . . . .
O53 O 0.2464(2) 0.6118(2) 0.30863(14) 0.0549(7) Uani 1 1 d D . . . .
H53 H 0.2231(18) 0.649(3) 0.3411(12) 0.082 Uiso 1 1 d D U . . .
O93 O 0.8325(2) 0.4893(2) 0.21938(14) 0.0544(7) Uani 1 1 d . . . . .
O92 O 0.7407(2) 0.3946(2) 0.25397(14) 0.0548(7) Uani 1 1 d . . . . .
N1 N 0.7969(3) 0.7849(3) 0.09686(15) 0.0462(8) Uani 1 1 d . . . . .
O33 O 0.6006(2) 0.9780(2) 0.16809(16) 0.0623(8) Uani 1 1 d D . . . .
H33 H 0.5278(15) 1.0034(17) 0.159(2) 0.093 Uiso 1 1 d D U . . .
N3 N 0.8103(3) 0.8720(3) 0.23852(15) 0.0439(8) Uani 1 1 d . . . . .
C55 C 0.4477(3) 0.4046(3) 0.14403(17) 0.0418(9) Uani 1 1 d . . . . .
N5 N 0.3468(3) 0.4106(3) 0.24104(16) 0.0447(8) Uani 1 1 d . . . . .
C45 C 1.0048(4) 0.5828(4) 0.1427(2) 0.0572(11) Uani 1 1 d . . . . .
H45A H 0.971642 0.546025 0.119160 0.069 Uiso 1 1 calc R U . . .
H45B H 1.084383 0.524550 0.155088 0.069 Uiso 1 1 calc R U . . .
C23 C 1.0118(4) 0.6782(4) 0.1042(2) 0.0519(10) Uani 1 1 d . . . . .
C22 C 1.1232(4) 0.6670(4) 0.0876(2) 0.0651(13) Uani 1 1 d . . . . .
H22 H 1.191623 0.603500 0.103251 0.078 Uiso 1 1 calc R U . . .
C21 C 1.1336(5) 0.7489(5) 0.0480(3) 0.0788(16) Uani 1 1 d . . . . .
H21 H 1.208440 0.740063 0.036888 0.095 Uiso 1 1 calc R U . . .
C20 C 1.0334(5) 0.8423(5) 0.0256(3) 0.0781(16) Uani 1 1 d . . . . .
H20 H 1.040184 0.897488 -0.000863 0.094 Uiso 1 1 calc R U . . .
C19 C 0.9217(5) 0.8565(4) 0.0415(2) 0.0689(13) Uani 1 1 d . . . . .
H19 H 0.853944 0.921374 0.026310 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9107(4) 0.7746(4) 0.07993(19) 0.0486(10) Uani 1 1 d . . . . .
C17 C 0.7193(4) 0.8093(3) 0.05514(19) 0.0489(10) Uani 1 1 d . . . . .
H17 H 0.741401 0.820629 0.015458 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6017(4) 0.8208(3) 0.06413(18) 0.0454(9) Uani 1 1 d . . . . .
C14 C 0.5216(4) 0.8667(3) 0.01500(19) 0.0542(11) Uani 1 1 d . . . . .
H14 H 0.546122 0.887106 -0.022148 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4087(4) 0.8814(4) 0.0214(2) 0.0583(12) Uani 1 1 d . . . . .
H13A H 0.356198 0.914749 -0.010908 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3709(4) 0.8476(4) 0.0753(2) 0.0553(11) Uani 1 1 d . . . . .
H12 H 0.293248 0.859432 0.079582 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4495(3) 0.7964(3) 0.12242(18) 0.0440(9) Uani 1 1 d . . . . .
C16 C 0.5649(3) 0.7837(3) 0.11813(17) 0.0408(9) Uani 1 1 d . . . . .
C25 C 0.3085(4) 0.7770(5) 0.1919(3) 0.0784(16) Uani 1 1 d . . . . .
H25A H 0.256518 0.859227 0.188115 0.118 Uiso 1 1 calc R U . . .
H25B H 0.304350 0.748008 0.232748 0.118 Uiso 1 1 calc R U . . .
H25C H 0.284206 0.739715 0.164147 0.118 Uiso 1 1 calc R U . . .
C44 C 0.6128(4) 1.0726(4) 0.1870(2) 0.0599(12) Uani 1 1 d D . . . .
H44A H 0.591929 1.082266 0.229817 0.072 Uiso 1 1 calc R U . . .
H44B H 0.558289 1.143361 0.164310 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7378(4) 1.0527(3) 0.1772(2) 0.0507(10) Uani 1 1 d . . . . .
C42 C 0.7606(4) 1.1327(4) 0.1434(2) 0.0631(12) Uani 1 1 d . . . . .
H42 H 0.697727 1.197889 0.124695 0.076 Uiso 1 1 calc R U . . .
C41 C 0.8749(5) 1.1180(4) 0.1367(2) 0.0704(14) Uani 1 1 d . . . . .
H41 H 0.888362 1.173161 0.113893 0.085 Uiso 1 1 calc R U . . .
C40 C 0.9687(5) 1.0218(4) 0.1636(2) 0.0716(14) Uani 1 1 d . . . . .
H40 H 1.045711 1.011896 0.159038 0.086 Uiso 1 1 calc R U . . .
C39 C 0.9489(4) 0.9402(4) 0.1975(2) 0.0612(12) Uani 1 1 d . . . . .
H39 H 1.012356 0.874503 0.215420 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8340(4) 0.9565(3) 0.20464(19) 0.0468(10) Uani 1 1 d . . . . .
C37 C 0.8341(3) 0.8525(3) 0.29555(19) 0.0448(9) Uani 1 1 d . . . . .
H37 H 0.865245 0.895359 0.311680 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8177(3) 0.7714(3) 0.33707(18) 0.0436(9) Uani 1 1 d . . . . .
C36 C 0.7669(3) 0.7025(3) 0.32138(18) 0.0415(9) Uani 1 1 d . . . . .
C31 C 0.7654(3) 0.6211(3) 0.36687(17) 0.0427(9) Uani 1 1 d . . . . .
C27 C 0.7297(4) 0.4593(4) 0.3875(2) 0.0626(12) Uani 1 1 d . . . . .
H27A H 0.812510 0.407164 0.395133 0.094 Uiso 1 1 calc R U . . .
H27B H 0.694660 0.418758 0.369508 0.094 Uiso 1 1 calc R U . . .
H27C H 0.689384 0.488222 0.425179 0.094 Uiso 1 1 calc R U . . .
C32 C 0.8082(4) 0.6096(4) 0.42406(18) 0.0517(10) Uani 1 1 d . . . . .
H32 H 0.806437 0.554526 0.452606 0.062 Uiso 1 1 calc R U . . .
C33 C 0.8543(4) 0.6809(4) 0.4393(2) 0.0581(11) Uani 1 1 d . . . . .
H33A H 0.882352 0.674502 0.478355 0.070 Uiso 1 1 calc R U . . .
C34 C 0.8583(4) 0.7599(4) 0.3970(2) 0.0546(11) Uani 1 1 d . . . . .
H34 H 0.888453 0.807590 0.407800 0.066 Uiso 1 1 calc R U . . .
C51 C 0.5908(3) 0.4684(3) 0.11288(17) 0.0419(9) Uani 1 1 d . . . . .
C52 C 0.6042(4) 0.4226(3) 0.05710(18) 0.0509(10) Uani 1 1 d . . . . .
H52 H 0.657469 0.427496 0.028388 0.061 Uiso 1 1 calc R U . . .
C53 C 0.5377(4) 0.3695(4) 0.04412(19) 0.0582(12) Uani 1 1 d . . . . .
H53A H 0.545698 0.339606 0.006341 0.070 Uiso 1 1 calc R U . . .
C54 C 0.4606(4) 0.3607(3) 0.08639(19) 0.0512(10) Uani 1 1 d . . . . .
H54 H 0.416063 0.325272 0.077001 0.061 Uiso 1 1 calc R U . . .
C56 C 0.5120(3) 0.4619(3) 0.15780(16) 0.0380(8) Uani 1 1 d . . . . .
C84 C 0.6548(4) 0.2150(4) 0.3341(2) 0.0553(11) Uani 1 1 d . . . . .
H84A H 0.695675 0.243534 0.358163 0.066 Uiso 1 1 calc R U . . .
H84B H 0.712757 0.139119 0.321355 0.066 Uiso 1 1 calc R U . . .
C83 C 0.5595(4) 0.2046(3) 0.37225(19) 0.0483(10) Uani 1 1 d . . . . .
C82 C 0.5720(4) 0.0954(4) 0.3882(2) 0.0594(12) Uani 1 1 d . . . . .
H82 H 0.636238 0.030544 0.372804 0.071 Uiso 1 1 calc R U . . .
C81 C 0.4908(5) 0.0808(4) 0.4267(2) 0.0666(13) Uani 1 1 d . . . . .
H81 H 0.501383 0.006775 0.437529 0.080 Uiso 1 1 calc R U . . .
C80 C 0.3947(5) 0.1762(4) 0.4488(2) 0.0663(13) Uani 1 1 d . . . . .
H80 H 0.339898 0.166859 0.474642 0.080 Uiso 1 1 calc R U . . .
C79 C 0.3792(4) 0.2867(4) 0.43262(19) 0.0555(11) Uani 1 1 d . . . . .
H79 H 0.312599 0.351354 0.446525 0.067 Uiso 1 1 calc R U . . .
C78 C 0.4627(3) 0.3006(3) 0.39581(18) 0.0445(9) Uani 1 1 d . . . . .
C77 C 0.4269(3) 0.4820(3) 0.42221(18) 0.0442(9) Uani 1 1 d . . . . .
H77 H 0.414950 0.456522 0.461132 0.053 Uiso 1 1 calc R U . . .
C75 C 0.4174(3) 0.5967(3) 0.41516(17) 0.0413(9) Uani 1 1 d . . . . .
C76 C 0.4526(3) 0.6390(3) 0.36238(17) 0.0404(9) Uani 1 1 d . . . . .
C71 C 0.4450(3) 0.7496(3) 0.36106(18) 0.0451(9) Uani 1 1 d . . . . .
C85 C 0.4668(5) 0.8949(4) 0.2975(2) 0.0737(15) Uani 1 1 d . . . . .
H85A H 0.384242 0.949828 0.303102 0.111 Uiso 1 1 calc R U . . .
H85B H 0.491835 0.906642 0.257050 0.111 Uiso 1 1 calc R U . . .
H85C H 0.513877 0.905612 0.326463 0.111 Uiso 1 1 calc R U . . .
C72 C 0.4044(4) 0.8155(4) 0.4104(2) 0.0567(11) Uani 1 1 d . . . . .
H72 H 0.400372 0.888055 0.408996 0.068 Uiso 1 1 calc R U . . .
C73 C 0.3691(4) 0.7733(4) 0.4628(2) 0.0612(12) Uani 1 1 d . . . . .
H73A H 0.340186 0.818205 0.496233 0.073 Uiso 1 1 calc R U . . .
C74 C 0.3770(4) 0.6669(4) 0.46492(19) 0.0532(11) Uani 1 1 d . . . . .
H74 H 0.354820 0.639212 0.500575 0.064 Uiso 1 1 calc R U . . .
C58 C 0.2648(3) 0.3840(4) 0.27556(19) 0.0479(10) Uani 1 1 d . . . . .
C59 C 0.2817(4) 0.2719(4) 0.2839(2) 0.0599(12) Uani 1 1 d . . . . .
H59 H 0.344262 0.212162 0.264191 0.072 Uiso 1 1 calc R U . . .
C60 C 0.2055(5) 0.2492(5) 0.3217(3) 0.0737(14) Uani 1 1 d . . . . .
H60 H 0.216434 0.174007 0.327483 0.088 Uiso 1 1 calc R U . . .
C61 C 0.1132(4) 0.3377(5) 0.3508(3) 0.0769(15) Uani 1 1 d . . . . .
H61 H 0.062876 0.321929 0.376948 0.092 Uiso 1 1 calc R U . . .
C62 C 0.0949(4) 0.4494(5) 0.3414(2) 0.0701(14) Uani 1 1 d . . . . .
H62 H 0.030880 0.508833 0.360548 0.084 Uiso 1 1 calc R U . . .
C63 C 0.1698(3) 0.4751(4) 0.3040(2) 0.0524(11) Uani 1 1 d . . . . .
C64 C 0.1485(4) 0.5967(4) 0.2908(2) 0.0632(13) Uani 1 1 d D . . . .
H64A H 0.135332 0.616954 0.247529 0.076 Uiso 1 1 calc R U . . .
H64B H 0.076919 0.649284 0.312089 0.076 Uiso 1 1 calc R U . . .
C57 C 0.3670(3) 0.3861(3) 0.18540(19) 0.0467(10) Uani 1 1 d . . . . .
H57 H 0.324978 0.352660 0.169911 0.056 Uiso 1 1 calc R U . . .
C65 C 0.7441(4) 0.5203(4) 0.0879(2) 0.0610(12) Uani 1 1 d . . . . .
H65A H 0.802255 0.441243 0.082121 0.092 Uiso 1 1 calc R U . . .
H65B H 0.782140 0.559807 0.104081 0.092 Uiso 1 1 calc R U . . .
H65C H 0.708708 0.558230 0.049526 0.092 Uiso 1 1 calc R U . . .
C91 C 0.8367(4) 0.3935(4) 0.2363(2) 0.0499(10) Uani 1 1 d . . . . .
C92 C 0.9505(4) 0.2843(4) 0.2353(3) 0.0862(17) Uani 1 1 d . . . . .
H92A H 1.007264 0.288927 0.260344 0.129 Uiso 1 1 calc R U . . .
H92B H 0.980486 0.272120 0.194310 0.129 Uiso 1 1 calc R U . . .
H92C H 0.937650 0.220765 0.250562 0.129 Uiso 1 1 calc R U . . .
N2 N 0.2846(6) 1.1158(6) 0.1420(3) 0.1093(17) Uani 1 1 d D U . . .
O3 O 0.3631(8) 1.0453(8) 0.1761(4) 0.126(4) Uani 0.604(16) 1 d D U P A 1
O1 O 0.3047(15) 1.1918(14) 0.1124(6) 0.170(6) Uani 0.604(16) 1 d D U P A 1
O5 O 0.1898(8) 1.1194(10) 0.1304(8) 0.143(5) Uani 0.604(16) 1 d D U P A 1
O1A O 0.1905(18) 1.188(3) 0.1094(12) 0.253(14) Uani 0.396(16) 1 d D U P A 2
O3A O 0.3717(13) 1.124(2) 0.1342(10) 0.136(7) Uani 0.396(16) 1 d D U P A 2
O5A O 0.265(2) 1.0559(15) 0.1851(7) 0.161(8) Uani 0.396(16) 1 d D U P A 2
N4 N 0.1233(5) 0.6807(5) 0.4562(3) 0.0978(15) Uani 1 1 d D U . . .
O2 O 0.1756(4) 0.5751(4) 0.4535(2) 0.1219(16) Uani 1 1 d D U . . .
O4 O 0.1228(4) 0.7436(5) 0.4074(3) 0.1262(16) Uani 1 1 d D U . . .
O6 O 0.0707(5) 0.7293(6) 0.5021(3) 0.161(2) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_smtbx_masks_special_details     
;
A solvent mask was calculated and 105 electrons were 
found in a volume of 427Å³ in 2 voids per unit cell. 
This is consistent with the presence of 2[CH4O], 1[CH4O] per Formula Unit 
which account for 108 electrons per unit cell.
;
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
Tb1 O11 2.329(2) . ?
Tb1 O12 2.621(3) . ?
Tb1 O32 2.630(3) . ?
Tb1 O31 2.444(2) . ?
Tb1 O52 2.656(3) . ?
Tb1 O51 2.483(2) . ?
Tb1 O71 2.321(2) . ?
Tb1 O72 2.630(3) . ?
Tb1 O93 2.454(3) . ?
Tb1 O92 2.447(3) . ?
Tb1 C91 2.850(4) . ?
Zn1 O11 2.011(2) . ?
Zn1 O13 2.221(3) . ?
Zn1 O31 2.052(2) . ?
Zn1 N1 2.091(3) . ?
Zn1 O33 2.386(3) . ?
Zn1 N3 2.033(3) . ?
Zn2 O51 2.046(2) . ?
Zn2 O73 2.277(3) . ?
Zn2 N9 2.080(3) . ?
Zn2 O71 2.026(2) . ?
Zn2 O53 2.319(3) . ?
Zn2 N5 2.039(3) . ?
O11 C16 1.332(4) . ?
O13 H13 0.8200 . ?
O13 C45 1.433(5) . ?
O12 C11 1.384(5) . ?
O12 C25 1.427(5) . ?
O32 C31 1.381(5) . ?
O32 C27 1.441(5) . ?
O31 C36 1.311(4) . ?
O52 C51 1.377(5) . ?
O52 C65 1.445(5) . ?
O51 C56 1.311(4) . ?
O73 H73 0.8200 . ?
O73 C84 1.432(5) . ?
N9 C78 1.418(5) . ?
N9 C77 1.282(5) . ?
O71 C76 1.334(4) . ?
O72 C71 1.378(5) . ?
O72 C85 1.433(5) . ?
O53 H53 0.861(9) . ?
O53 C64 1.434(5) . ?
O93 C91 1.262(5) . ?
O92 C91 1.264(5) . ?
N1 C18 1.429(5) . ?
N1 C17 1.290(5) . ?
O33 H33 0.852(9) . ?
O33 C44 1.423(5) . ?
N3 C38 1.435(5) . ?
N3 C37 1.285(5) . ?
C55 C54 1.408(5) . ?
C55 C56 1.412(5) . ?
C55 C57 1.441(6) . ?
N5 C58 1.428(5) . ?
N5 C57 1.277(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C23 1.498(6) . ?
C23 C22 1.393(6) . ?
C23 C18 1.397(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.360(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C17 C15 1.443(6) . ?
C15 C14 1.412(6) . ?
C15 C16 1.399(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.363(6) . ?
C13 H13A 0.9300 . ?
C13 C12 1.384(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(6) . ?
C11 C16 1.402(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.497(6) . ?
C43 C42 1.379(6) . ?
C43 C38 1.392(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.382(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.373(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.377(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.382(6) . ?
C37 H37 0.9300 . ?
C37 C35 1.437(5) . ?
C35 C36 1.413(5) . ?
C35 C34 1.413(6) . ?
C36 C31 1.417(5) . ?
C31 C32 1.367(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.394(6) . ?
C33 H33A 0.9300 . ?
C33 C34 1.359(6) . ?
C34 H34 0.9300 . ?
C51 C52 1.380(5) . ?
C51 C56 1.407(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(6) . ?
C53 H53A 0.9300 . ?
C53 C54 1.365(6) . ?
C54 H54 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C83 1.501(6) . ?
C83 C82 1.387(6) . ?
C83 C78 1.393(5) . ?
C82 H82 0.9300 . ?
C82 C81 1.385(6) . ?
C81 H81 0.9300 . ?
C81 C80 1.372(7) . ?
C80 H80 0.9300 . ?
C80 C79 1.389(6) . ?
C79 H79 0.9300 . ?
C79 C78 1.385(5) . ?
C77 H77 0.9300 . ?
C77 C75 1.452(5) . ?
C75 C76 1.400(5) . ?
C75 C74 1.405(5) . ?
C76 C71 1.409(5) . ?
C71 C72 1.367(6) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C73 1.392(6) . ?
C73 H73A 0.9300 . ?
C73 C74 1.352(6) . ?
C74 H74 0.9300 . ?
C58 C59 1.383(6) . ?
C58 C63 1.398(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.378(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.375(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.373(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(6) . ?
C63 C64 1.496(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C57 H57 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C91 C92 1.476(6) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
N2 O3 1.225(8) . ?
N2 O1 1.273(9) . ?
N2 O5 1.228(8) . ?
N2 O1A 1.320(13) . ?
N2 O3A 1.177(12) . ?
N2 O5A 1.278(12) . ?
N4 O2 1.224(6) . ?
N4 O4 1.305(6) . ?
N4 O6 1.230(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Tb1 O12 61.28(8) . . ?
O11 Tb1 O32 123.19(8) . . ?
O11 Tb1 O31 62.49(8) . . ?
O11 Tb1 O52 69.85(8) . . ?
O11 Tb1 O51 116.15(8) . . ?
O11 Tb1 O72 89.56(9) . . ?
O11 Tb1 O93 83.07(9) . . ?
O11 Tb1 O92 129.76(9) . . ?
O11 Tb1 C91 106.87(11) . . ?
O12 Tb1 O32 143.70(9) . . ?
O12 Tb1 O52 75.44(8) . . ?
O12 Tb1 O72 70.47(9) . . ?
O12 Tb1 C91 145.38(11) . . ?
O32 Tb1 O52 140.80(8) . . ?
O32 Tb1 O72 73.51(9) . . ?
O32 Tb1 C91 70.82(10) . . ?
O31 Tb1 O12 108.03(8) . . ?
O31 Tb1 O32 60.85(8) . . ?
O31 Tb1 O52 120.33(8) . . ?
O31 Tb1 O51 177.13(8) . . ?
O31 Tb1 O72 67.97(8) . . ?
O31 Tb1 O93 70.27(9) . . ?
O31 Tb1 O92 112.32(9) . . ?
O31 Tb1 C91 91.23(10) . . ?
O52 Tb1 C91 69.98(10) . . ?
O51 Tb1 O12 69.28(8) . . ?
O51 Tb1 O32 120.64(8) . . ?
O51 Tb1 O52 60.38(8) . . ?
O51 Tb1 O72 109.79(8) . . ?
O51 Tb1 C91 91.60(10) . . ?
O71 Tb1 O11 144.70(9) . . ?
O71 Tb1 O12 88.68(9) . . ?
O71 Tb1 O32 70.12(8) . . ?
O71 Tb1 O31 116.70(8) . . ?
O71 Tb1 O52 122.96(8) . . ?
O71 Tb1 O51 62.73(8) . . ?
O71 Tb1 O72 61.38(8) . . ?
O71 Tb1 O93 131.48(9) . . ?
O71 Tb1 O92 84.64(9) . . ?
O71 Tb1 C91 108.43(11) . . ?
O72 Tb1 O52 145.61(9) . . ?
O72 Tb1 C91 144.14(11) . . ?
O93 Tb1 O12 137.29(9) . . ?
O93 Tb1 O32 74.78(9) . . ?
O93 Tb1 O52 70.35(9) . . ?
O93 Tb1 O51 112.32(9) . . ?
O93 Tb1 O72 136.05(9) . . ?
O93 Tb1 C91 26.19(10) . . ?
O92 Tb1 O12 137.63(9) . . ?
O92 Tb1 O32 71.21(9) . . ?
O92 Tb1 O52 73.56(9) . . ?
O92 Tb1 O51 70.53(9) . . ?
O92 Tb1 O72 137.51(9) . . ?
O92 Tb1 O93 52.41(9) . . ?
O92 Tb1 C91 26.22(10) . . ?
O11 Zn1 O13 108.45(11) . . ?
O11 Zn1 O31 75.15(10) . . ?
O11 Zn1 N1 86.92(12) . . ?
O11 Zn1 O33 86.18(10) . . ?
O11 Zn1 N3 153.53(12) . . ?
O13 Zn1 O33 161.34(10) . . ?
O31 Zn1 O13 83.14(10) . . ?
O31 Zn1 N1 152.81(12) . . ?
O31 Zn1 O33 112.48(11) . . ?
N1 Zn1 O13 83.41(12) . . ?
N1 Zn1 O33 85.98(12) . . ?
N3 Zn1 O13 91.08(12) . . ?
N3 Zn1 O31 90.17(12) . . ?
N3 Zn1 N1 113.61(13) . . ?
N3 Zn1 O33 79.17(11) . . ?
O51 Zn2 O73 83.51(10) . . ?
O51 Zn2 N9 153.60(11) . . ?
O51 Zn2 O53 111.11(11) . . ?
O73 Zn2 O53 162.26(10) . . ?
N9 Zn2 O73 82.14(11) . . ?
N9 Zn2 O53 87.71(11) . . ?
O71 Zn2 O51 75.89(10) . . ?
O71 Zn2 O73 107.12(10) . . ?
O71 Zn2 N9 87.34(11) . . ?
O71 Zn2 O53 86.79(10) . . ?
O71 Zn2 N5 157.22(12) . . ?
N5 Zn2 O51 90.58(12) . . ?
N5 Zn2 O73 89.08(12) . . ?
N5 Zn2 N9 111.18(13) . . ?
N5 Zn2 O53 81.05(11) . . ?
Zn1 O11 Tb1 112.51(11) . . ?
C16 O11 Tb1 125.3(2) . . ?
C16 O11 Zn1 121.8(2) . . ?
Zn1 O13 H13 99.7 . . ?
C45 O13 Zn1 121.7(2) . . ?
C45 O13 H13 109.5 . . ?
C11 O12 Tb1 115.6(2) . . ?
C11 O12 C25 117.7(3) . . ?
C25 O12 Tb1 125.8(3) . . ?
C31 O32 Tb1 120.2(2) . . ?
C31 O32 C27 115.7(3) . . ?
C27 O32 Tb1 124.1(2) . . ?
Zn1 O31 Tb1 106.60(10) . . ?
C36 O31 Tb1 127.2(2) . . ?
C36 O31 Zn1 125.2(2) . . ?
C51 O52 Tb1 120.1(2) . . ?
C51 O52 C65 116.2(3) . . ?
C65 O52 Tb1 123.4(2) . . ?
Zn2 O51 Tb1 105.61(10) . . ?
C56 O51 Tb1 127.3(2) . . ?
C56 O51 Zn2 124.0(2) . . ?
Zn2 O73 H73 98.3 . . ?
C84 O73 Zn2 121.8(2) . . ?
C84 O73 H73 109.5 . . ?
C78 N9 Zn2 118.9(2) . . ?
C77 N9 Zn2 121.7(3) . . ?
C77 N9 C78 118.5(3) . . ?
Zn2 O71 Tb1 112.45(10) . . ?
C76 O71 Tb1 125.9(2) . . ?
C76 O71 Zn2 121.4(2) . . ?
C71 O72 Tb1 115.5(2) . . ?
C71 O72 C85 117.2(3) . . ?
C85 O72 Tb1 125.8(3) . . ?
Zn2 O53 H53 125.7(17) . . ?
C64 O53 Zn2 118.4(2) . . ?
C64 O53 H53 105.9(16) . . ?
C91 O93 Tb1 94.7(2) . . ?
C91 O92 Tb1 95.0(2) . . ?
C18 N1 Zn1 118.2(3) . . ?
C17 N1 Zn1 122.1(3) . . ?
C17 N1 C18 119.1(3) . . ?
Zn1 O33 H33 129.7(16) . . ?
C44 O33 Zn1 120.1(2) . . ?
C44 O33 H33 107.8(15) . . ?
C38 N3 Zn1 115.9(3) . . ?
C37 N3 Zn1 125.4(3) . . ?
C37 N3 C38 118.4(3) . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 C57 115.5(4) . . ?
C56 C55 C57 124.7(3) . . ?
C58 N5 Zn2 116.0(3) . . ?
C57 N5 Zn2 124.4(3) . . ?
C57 N5 C58 119.2(3) . . ?
O13 C45 H45A 109.5 . . ?
O13 C45 H45B 109.5 . . ?
O13 C45 C23 110.8(3) . . ?
H45A C45 H45B 108.1 . . ?
C23 C45 H45A 109.5 . . ?
C23 C45 H45B 109.5 . . ?
C22 C23 C45 119.3(4) . . ?
C22 C23 C18 118.1(4) . . ?
C18 C23 C45 122.3(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22 119.5 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C23 C18 N1 117.7(4) . . ?
C19 C18 N1 121.8(4) . . ?
C19 C18 C23 120.4(4) . . ?
N1 C17 H17 116.9 . . ?
N1 C17 C15 126.3(4) . . ?
C15 C17 H17 116.9 . . ?
C14 C15 C17 118.4(4) . . ?
C16 C15 C17 123.3(4) . . ?
C16 C15 C14 118.3(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13A 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C12 C13 H13A 119.5 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
O12 C11 C16 112.3(3) . . ?
C12 C11 O12 126.5(4) . . ?
C12 C11 C16 121.2(4) . . ?
O11 C16 C15 123.5(3) . . ?
O11 C16 C11 117.1(3) . . ?
C15 C16 C11 119.3(4) . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O33 C44 H44A 109.4 . . ?
O33 C44 H44B 109.4 . . ?
O33 C44 C43 111.1(3) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 C38 117.7(4) . . ?
C38 C43 C44 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C43 C38 N3 117.5(4) . . ?
C39 C38 N3 121.0(4) . . ?
C39 C38 C43 121.4(4) . . ?
N3 C37 H37 116.5 . . ?
N3 C37 C35 127.0(4) . . ?
C35 C37 H37 116.5 . . ?
C36 C35 C37 124.5(4) . . ?
C36 C35 C34 119.2(4) . . ?
C34 C35 C37 116.4(4) . . ?
O31 C36 C35 124.8(3) . . ?
O31 C36 C31 118.3(3) . . ?
C35 C36 C31 116.9(4) . . ?
O32 C31 C36 112.8(3) . . ?
C32 C31 O32 124.6(4) . . ?
C32 C31 C36 122.7(4) . . ?
O32 C27 H27A 109.5 . . ?
O32 C27 H27B 109.5 . . ?
O32 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.8(4) . . ?
C33 C34 H34 119.1 . . ?
O52 C51 C52 123.7(4) . . ?
O52 C51 C56 114.2(3) . . ?
C52 C51 C56 122.0(4) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(4) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53A 119.8 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(4) . . ?
C53 C54 H54 119.6 . . ?
O51 C56 C55 124.8(3) . . ?
O51 C56 C51 117.9(3) . . ?
C51 C56 C55 117.2(3) . . ?
O73 C84 H84A 109.5 . . ?
O73 C84 H84B 109.5 . . ?
O73 C84 C83 110.7(3) . . ?
H84A C84 H84B 108.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C82 C83 C84 119.2(4) . . ?
C82 C83 C78 118.4(4) . . ?
C78 C83 C84 122.2(4) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 C83 121.3(4) . . ?
C81 C82 H82 119.3 . . ?
C82 C81 H81 120.2 . . ?
C80 C81 C82 119.7(4) . . ?
C80 C81 H81 120.2 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0(4) . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 119.9 . . ?
C78 C79 C80 120.1(4) . . ?
C78 C79 H79 119.9 . . ?
C83 C78 N9 118.6(3) . . ?
C79 C78 N9 121.1(4) . . ?
C79 C78 C83 120.3(4) . . ?
N9 C77 H77 116.9 . . ?
N9 C77 C75 126.3(4) . . ?
C75 C77 H77 116.9 . . ?
C76 C75 C77 123.4(3) . . ?
C76 C75 C74 117.9(4) . . ?
C74 C75 C77 118.5(4) . . ?
O71 C76 C75 124.0(3) . . ?
O71 C76 C71 116.9(3) . . ?
C75 C76 C71 119.1(3) . . ?
O72 C71 C76 112.5(3) . . ?
C72 C71 O72 126.4(4) . . ?
C72 C71 C76 121.1(4) . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(4) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73A 120.0 . . ?
C74 C73 C72 119.9(4) . . ?
C74 C73 H73A 120.0 . . ?
C75 C74 H74 118.9 . . ?
C73 C74 C75 122.3(4) . . ?
C73 C74 H74 118.9 . . ?
C59 C58 N5 121.8(4) . . ?
C59 C58 C63 120.8(4) . . ?
C63 C58 N5 117.2(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(4) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(5) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C64 119.7(4) . . ?
C62 C63 C58 118.0(4) . . ?
C62 C63 C64 122.2(4) . . ?
O53 C64 C63 112.5(3) . . ?
O53 C64 H64A 109.1 . . ?
O53 C64 H64B 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C55 C57 H57 116.5 . . ?
N5 C57 C55 127.0(4) . . ?
N5 C57 H57 116.5 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O93 C91 Tb1 59.1(2) . . ?
O93 C91 O92 117.9(4) . . ?
O93 C91 C92 120.7(4) . . ?
O92 C91 Tb1 58.8(2) . . ?
O92 C91 C92 121.5(4) . . ?
C92 C91 Tb1 179.4(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O3 N2 O1 117.0(10) . . ?
O3 N2 O5 127.8(10) . . ?
O5 N2 O1 115.1(10) . . ?
O3A N2 O1A 117.4(17) . . ?
O3A N2 O5A 126.5(16) . . ?
O5A N2 O1A 115.3(16) . . ?
O2 N4 O4 117.7(6) . . ?
O2 N4 O6 123.2(7) . . ?
O6 N4 O4 119.1(6) . . ?

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
Tb1 O11 C16 C15 -152.9(3) . . . . ?
Tb1 O11 C16 C11 26.5(4) . . . . ?
Tb1 O12 C11 C12 160.8(3) . . . . ?
Tb1 O12 C11 C16 -19.7(4) . . . . ?
Tb1 O32 C31 C36 -8.0(4) . . . . ?
Tb1 O32 C31 C32 172.9(3) . . . . ?
Tb1 O31 C36 C35 -174.7(3) . . . . ?
Tb1 O31 C36 C31 5.1(5) . . . . ?
Tb1 O52 C51 C52 -179.6(3) . . . . ?
Tb1 O52 C51 C56 0.0(4) . . . . ?
Tb1 O51 C56 C55 177.4(3) . . . . ?
Tb1 O51 C56 C51 -2.6(4) . . . . ?
Tb1 O71 C76 C75 -155.1(3) . . . . ?
Tb1 O71 C76 C71 24.8(4) . . . . ?
Tb1 O72 C71 C76 -19.7(4) . . . . ?
Tb1 O72 C71 C72 160.1(4) . . . . ?
Tb1 O93 C91 O92 0.7(4) . . . . ?
Tb1 O93 C91 C92 -179.3(4) . . . . ?
Tb1 O92 C91 O93 -0.7(4) . . . . ?
Tb1 O92 C91 C92 179.3(4) . . . . ?
Zn1 O11 C16 C15 34.7(5) . . . . ?
Zn1 O11 C16 C11 -145.8(3) . . . . ?
Zn1 O13 C45 C23 48.0(4) . . . . ?
Zn1 O31 C36 C35 18.2(5) . . . . ?
Zn1 O31 C36 C31 -161.9(2) . . . . ?
Zn1 N1 C18 C23 56.0(4) . . . . ?
Zn1 N1 C18 C19 -123.5(4) . . . . ?
Zn1 N1 C17 C15 -10.2(6) . . . . ?
Zn1 O33 C44 C43 40.8(5) . . . . ?
Zn1 N3 C38 C43 65.9(4) . . . . ?
Zn1 N3 C38 C39 -111.4(4) . . . . ?
Zn1 N3 C37 C35 -5.0(6) . . . . ?
Zn2 O51 C56 C55 20.0(5) . . . . ?
Zn2 O51 C56 C51 -160.0(2) . . . . ?
Zn2 O73 C84 C83 46.7(4) . . . . ?
Zn2 N9 C78 C83 57.8(4) . . . . ?
Zn2 N9 C78 C79 -120.5(4) . . . . ?
Zn2 N9 C77 C75 -15.0(5) . . . . ?
Zn2 O71 C76 C75 30.9(5) . . . . ?
Zn2 O71 C76 C71 -149.2(3) . . . . ?
Zn2 O53 C64 C63 42.0(5) . . . . ?
Zn2 N5 C58 C59 -113.8(4) . . . . ?
Zn2 N5 C58 C63 62.3(4) . . . . ?
Zn2 N5 C57 C55 -6.6(6) . . . . ?
O13 C45 C23 C22 126.5(4) . . . . ?
O13 C45 C23 C18 -58.9(5) . . . . ?
O12 C11 C16 O11 -0.9(5) . . . . ?
O12 C11 C16 C15 178.5(3) . . . . ?
O32 C31 C32 C33 179.7(4) . . . . ?
O31 C36 C31 O32 2.4(5) . . . . ?
O31 C36 C31 C32 -178.5(3) . . . . ?
O52 C51 C52 C53 -179.8(4) . . . . ?
O52 C51 C56 O51 1.5(5) . . . . ?
O52 C51 C56 C55 -178.5(3) . . . . ?
O73 C84 C83 C82 126.9(4) . . . . ?
O73 C84 C83 C78 -57.6(5) . . . . ?
N9 C77 C75 C76 -11.3(6) . . . . ?
N9 C77 C75 C74 172.3(4) . . . . ?
O71 C76 C71 O72 0.2(5) . . . . ?
O71 C76 C71 C72 -179.6(4) . . . . ?
O72 C71 C72 C73 179.7(4) . . . . ?
N1 C17 C15 C14 169.6(4) . . . . ?
N1 C17 C15 C16 -13.5(6) . . . . ?
O33 C44 C43 C42 124.8(4) . . . . ?
O33 C44 C43 C38 -58.9(6) . . . . ?
N3 C37 C35 C36 -2.8(6) . . . . ?
N3 C37 C35 C34 175.8(4) . . . . ?
N5 C58 C59 C60 174.7(4) . . . . ?
N5 C58 C63 C62 -175.1(4) . . . . ?
N5 C58 C63 C64 8.1(6) . . . . ?
C45 C23 C22 C21 174.8(4) . . . . ?
C45 C23 C18 N1 4.8(6) . . . . ?
C45 C23 C18 C19 -175.7(4) . . . . ?
C23 C22 C21 C20 0.7(8) . . . . ?
C22 C23 C18 N1 179.5(4) . . . . ?
C22 C23 C18 C19 -1.0(7) . . . . ?
C22 C21 C20 C19 -0.2(9) . . . . ?
C21 C20 C19 C18 -0.9(8) . . . . ?
C20 C19 C18 N1 -179.0(4) . . . . ?
C20 C19 C18 C23 1.5(7) . . . . ?
C18 N1 C17 C15 178.8(4) . . . . ?
C18 C23 C22 C21 -0.1(7) . . . . ?
C17 N1 C18 C23 -132.8(4) . . . . ?
C17 N1 C18 C19 47.8(6) . . . . ?
C17 C15 C14 C13 -178.7(4) . . . . ?
C17 C15 C16 O11 0.6(6) . . . . ?
C17 C15 C16 C11 -178.8(4) . . . . ?
C15 C14 C13 C12 -2.6(6) . . . . ?
C14 C15 C16 O11 177.4(3) . . . . ?
C14 C15 C16 C11 -2.0(5) . . . . ?
C14 C13 C12 C11 -1.3(6) . . . . ?
C13 C12 C11 O12 -176.9(4) . . . . ?
C13 C12 C11 C16 3.6(6) . . . . ?
C12 C11 C16 O11 178.6(3) . . . . ?
C12 C11 C16 C15 -1.9(6) . . . . ?
C16 C15 C14 C13 4.2(6) . . . . ?
C25 O12 C11 C12 -9.3(6) . . . . ?
C25 O12 C11 C16 170.3(4) . . . . ?
C44 C43 C42 C41 176.6(5) . . . . ?
C44 C43 C38 N3 5.1(6) . . . . ?
C44 C43 C38 C39 -177.5(4) . . . . ?
C43 C42 C41 C40 0.4(8) . . . . ?
C42 C43 C38 N3 -178.5(4) . . . . ?
C42 C43 C38 C39 -1.1(7) . . . . ?
C42 C41 C40 C39 -0.1(8) . . . . ?
C41 C40 C39 C38 -0.8(8) . . . . ?
C40 C39 C38 N3 178.7(4) . . . . ?
C40 C39 C38 C43 1.4(7) . . . . ?
C38 N3 C37 C35 -179.6(4) . . . . ?
C38 C43 C42 C41 0.2(7) . . . . ?
C37 N3 C38 C43 -118.9(4) . . . . ?
C37 N3 C38 C39 63.7(5) . . . . ?
C37 C35 C36 O31 -4.6(6) . . . . ?
C37 C35 C36 C31 175.5(3) . . . . ?
C37 C35 C34 C33 -175.9(4) . . . . ?
C35 C36 C31 O32 -177.7(3) . . . . ?
C35 C36 C31 C32 1.4(6) . . . . ?
C36 C35 C34 C33 2.8(6) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C27 O32 C31 C36 171.4(3) . . . . ?
C27 O32 C31 C32 -7.7(5) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C34 C35 C36 O31 176.9(3) . . . . ?
C34 C35 C36 C31 -3.0(5) . . . . ?
C51 C52 C53 C54 -0.9(6) . . . . ?
C52 C51 C56 O51 -178.9(3) . . . . ?
C52 C51 C56 C55 1.1(5) . . . . ?
C52 C53 C54 C55 -0.5(6) . . . . ?
C54 C55 C56 O51 177.5(3) . . . . ?
C54 C55 C56 C51 -2.4(5) . . . . ?
C54 C55 C57 N5 174.9(4) . . . . ?
C56 C55 C54 C53 2.2(6) . . . . ?
C56 C55 C57 N5 -5.0(6) . . . . ?
C56 C51 C52 C53 0.6(6) . . . . ?
C84 C83 C82 C81 175.5(4) . . . . ?
C84 C83 C78 N9 4.1(6) . . . . ?
C84 C83 C78 C79 -177.6(4) . . . . ?
C83 C82 C81 C80 1.2(7) . . . . ?
C82 C83 C78 N9 179.5(4) . . . . ?
C82 C83 C78 C79 -2.1(6) . . . . ?
C82 C81 C80 C79 0.0(8) . . . . ?
C81 C80 C79 C78 -2.1(7) . . . . ?
C80 C79 C78 N9 -178.5(4) . . . . ?
C80 C79 C78 C83 3.2(6) . . . . ?
C78 N9 C77 C75 176.4(3) . . . . ?
C78 C83 C82 C81 -0.1(7) . . . . ?
C77 N9 C78 C83 -133.3(4) . . . . ?
C77 N9 C78 C79 48.3(5) . . . . ?
C77 C75 C76 O71 2.8(6) . . . . ?
C77 C75 C76 C71 -177.0(3) . . . . ?
C77 C75 C74 C73 177.9(4) . . . . ?
C75 C76 C71 O72 -179.9(3) . . . . ?
C75 C76 C71 C72 0.3(6) . . . . ?
C76 C75 C74 C73 1.3(6) . . . . ?
C76 C71 C72 C73 -0.5(7) . . . . ?
C71 C72 C73 C74 1.1(7) . . . . ?
C85 O72 C71 C76 173.6(4) . . . . ?
C85 O72 C71 C72 -6.6(6) . . . . ?
C72 C73 C74 C75 -1.5(7) . . . . ?
C74 C75 C76 O71 179.2(4) . . . . ?
C74 C75 C76 C71 -0.7(6) . . . . ?
C58 N5 C57 C55 -178.9(4) . . . . ?
C58 C59 C60 C61 0.0(8) . . . . ?
C58 C63 C64 O53 -62.3(5) . . . . ?
C59 C58 C63 C62 1.1(6) . . . . ?
C59 C58 C63 C64 -175.8(4) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
C60 C61 C62 C63 -1.6(8) . . . . ?
C61 C62 C63 C58 0.4(7) . . . . ?
C61 C62 C63 C64 177.1(5) . . . . ?
C62 C63 C64 O53 121.1(5) . . . . ?
C63 C58 C59 C60 -1.3(7) . . . . ?
C57 C55 C54 C53 -177.7(4) . . . . ?
C57 C55 C56 O51 -2.5(6) . . . . ?
C57 C55 C56 C51 177.5(3) . . . . ?
C57 N5 C58 C59 59.2(6) . . . . ?
C57 N5 C58 C63 -124.7(4) . . . . ?
C65 O52 C51 C52 -6.2(5) . . . . ?
C65 O52 C51 C56 173.4(3) . . . . ?

_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_Zn2Sm
_database_code_depnum_ccdc_archive 'CCDC 2129565'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H59 N4 O14 Sm Zn2, 2(N O3), 2(C H3 O H), 2(H2 O)'
_chemical_formula_sum            'C64 H71 N6 O24 Sm Zn2'
_chemical_formula_weight         1589.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Sm Zn'
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'
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      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                   12.7211(10)
_cell_length_b                   13.1975(11)
_cell_length_c                   21.9778(12)
_cell_angle_alpha                85.982(6)
_cell_angle_beta                 87.403(5)
_cell_angle_gamma                61.234(9)
_cell_volume                     3226.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7800
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.1780
_cell_measurement_theta_min      1.7600
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1933
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141092
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   0.50    3.00   6.61  -9.84 -31.50    --   720
  2  ω    -60.89   0.11   0.50    3.00    --  -14.77  94.56 -34.84  122
  3  ω    -65.46   0.04   0.50    3.00    --  -19.34  94.56 145.16  131
  4  ω   -100.81  15.69   0.50    3.00    --   -9.84 -59.25 164.08  233
  5  ω    -65.46   0.04   0.50    3.00    --  -19.34  94.56  73.16  131
  6  φ    -10.27 349.73   0.50    3.00  81.02  -9.84  31.50    --   720
  7  ω    -65.46   0.04   0.50    3.00    --  -19.34  94.56   1.16  131
  8  ω   -100.81  15.69   0.50    3.00    --   -9.84 -59.25 -51.92  233
  9  φ   -339.92  20.08   0.50    3.00  15.81  -9.84 -59.25    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0062918000
_diffrn_orient_matrix_UB_12      0.0559147000
_diffrn_orient_matrix_UB_13      -0.0070269000
_diffrn_orient_matrix_UB_21      0.0571230000
_diffrn_orient_matrix_UB_22      -0.0182000000
_diffrn_orient_matrix_UB_23      0.0125809000
_diffrn_orient_matrix_UB_31      0.0272756000
_diffrn_orient_matrix_UB_32      -0.0176870000
_diffrn_orient_matrix_UB_33      -0.0289697000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7632
_reflns_number_total             11347
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.042
_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)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 O00H-H00H
 0.87 with sigma of 0.01
 C24-H13
 1.923631 with sigma of 0.02
 Zn1-H13
 2.937036 with sigma of 0.02
 C01W-H00H
 1.918062 with sigma of 0.02
 Zn2-H00H
 2.973499 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C01W(H01E,H01G), C64(H64A,H64B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C00Z(H00Z), C017(H017), C37(H37), C14(H14), C01A(H01A), C57(H57),
 C01F(H01F), C52(H52), C41(H41), C12(H12), C34(H34), C32(H32), C54(H54),
 C39(H39), C42(H42), C01Q(H01Q), C33(H33A), C19(H19), C40(H40), C01Z(H01Z),
 C22(H22), C53(H53A), C13(H13A), C20(H20), C61(H61), C027(H027), C028(H028),
 C62(H62), C21(H21), C60(H60), C59(H59)
2.c Idealised Me refined as rotating group:
 C01S(H01B,H01C,H01D), C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C65(H65A,H65B,
 H65C), C91(H91A,H91B,H91C)
;
_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 0.38340(3) 0.39185(3) 0.75995(2) 0.04125(11) Uani 1 1 d . . . . .
Zn1 Zn 0.56490(6) 0.52855(6) 0.71041(3) 0.04198(18) Uani 1 1 d D . . . .
Zn2 Zn 0.24788(7) 0.21145(6) 0.80977(3) 0.04479(19) Uani 1 1 d D . . . .
O11 O 0.4991(3) 0.4883(3) 0.79032(15) 0.0391(9) Uani 1 1 d . . . . .
O31 O 0.5093(3) 0.4175(3) 0.68559(15) 0.0410(9) Uani 1 1 d . . . . .
O51 O 0.3665(3) 0.2616(3) 0.83361(16) 0.0424(9) Uani 1 1 d . . . . .
O12 O 0.3510(4) 0.4737(3) 0.87091(16) 0.0471(10) Uani 1 1 d . . . . .
O008 O 0.2780(3) 0.2875(3) 0.73089(15) 0.0410(9) Uani 1 1 d . . . . .
O32 O 0.5205(4) 0.2192(3) 0.69003(16) 0.0493(11) Uani 1 1 d . . . . .
O00A O 0.2815(4) 0.4414(3) 0.65246(16) 0.0485(10) Uani 1 1 d . . . . .
O52 O 0.5746(4) 0.2416(3) 0.82149(17) 0.0488(10) Uani 1 1 d . . . . .
O53 O 0.0692(4) 0.3680(4) 0.80350(19) 0.0519(11) Uani 1 1 d . . . . .
O92 O 0.1655(4) 0.5089(3) 0.78178(18) 0.0526(11) Uani 1 1 d . . . . .
O13 O 0.7548(4) 0.3877(3) 0.68986(18) 0.0509(11) Uani 1 1 d D . . . .
H13 H 0.7792(19) 0.349(3) 0.6564(13) 0.076 Uiso 1 1 d D U . . .
O93 O 0.2547(4) 0.6057(3) 0.74658(18) 0.0497(10) Uani 1 1 d . . . . .
O33 O 0.3963(4) 0.7041(4) 0.7185(2) 0.0509(12) Uani 1 1 d . . . . .
O00H O 0.3995(4) 0.0212(3) 0.8296(2) 0.0579(11) Uani 1 1 d D . . . .
H00H H 0.4751(14) -0.0021(19) 0.835(3) 0.087 Uiso 1 1 d D U . . .
N00I N 0.6551(4) 0.5892(4) 0.7577(2) 0.0441(12) Uani 1 1 d . . . . .
N00J N 0.5511(4) 0.5853(4) 0.61902(19) 0.0398(11) Uani 1 1 d . . . . .
N00K N 0.1892(4) 0.1249(4) 0.7606(2) 0.0445(12) Uani 1 1 d . . . . .
N00L N 0.2038(5) 0.2115(4) 0.9027(2) 0.0455(12) Uani 1 1 d . . . . .
O112 O 0.8760(5) 0.2639(4) 0.5920(2) 0.0788(15) Uani 1 1 d . . . . .
O111 O 0.8209(5) 0.4303(5) 0.5441(2) 0.0851(16) Uani 1 1 d . . . . .
C35 C 0.5845(5) 0.4027(5) 0.5825(2) 0.0381(13) Uani 1 1 d . . . . .
C11 C 0.4103(5) 0.5310(5) 0.8876(2) 0.0410(14) Uani 1 1 d . . . . .
C36 C 0.5506(5) 0.3589(5) 0.6348(2) 0.0379(13) Uani 1 1 d . . . . .
C16 C 0.4893(5) 0.5379(4) 0.8423(2) 0.0360(13) Uani 1 1 d . . . . .
C00S C 0.1825(5) 0.2242(5) 0.6612(2) 0.0415(14) Uani 1 1 d . . . . .
N111 N 0.8751(6) 0.3233(6) 0.5434(3) 0.0702(17) Uani 1 1 d . . . . .
C31 C 0.5590(5) 0.2487(5) 0.6355(2) 0.0424(14) Uani 1 1 d . . . . .
C00V C 0.2345(5) 0.3744(5) 0.6318(3) 0.0439(15) Uani 1 1 d . . . . .
C17 C 0.6324(5) 0.6156(5) 0.8139(3) 0.0448(15) Uani 1 1 d . . . . .
H17 H 0.673010 0.652493 0.829554 0.054 Uiso 1 1 calc R U . . .
O113 O 0.9299(6) 0.2732(5) 0.4977(3) 0.107(2) Uani 1 1 d . . . . .
C15 C 0.5530(5) 0.5959(5) 0.8559(2) 0.0397(14) Uani 1 1 d . . . . .
C00Z C 0.1406(5) 0.2358(5) 0.6014(3) 0.0460(15) Uani 1 1 d . . . . .
H00Z H 0.108569 0.188101 0.590066 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5365(6) 0.6991(5) 0.6035(3) 0.0450(15) Uani 1 1 d . . . . .
C23 C 0.8312(5) 0.5261(5) 0.6945(3) 0.0506(16) Uani 1 1 d . . . . .
C56 C 0.4363(5) 0.2119(5) 0.8817(2) 0.0404(14) Uani 1 1 d . . . . .
C013 C 0.1649(6) 0.0409(5) 0.7938(2) 0.0432(15) Uani 1 1 d . . . . .
C18 C 0.7363(6) 0.6166(5) 0.7228(3) 0.0477(15) Uani 1 1 d . . . . .
C015 C 0.2617(6) -0.0541(5) 0.8219(3) 0.0469(15) Uani 1 1 d . . . . .
C43 C 0.4380(6) 0.7940(5) 0.6284(3) 0.0478(15) Uani 1 1 d . . . . .
C017 C 0.1911(5) 0.3867(5) 0.5745(3) 0.0478(15) Uani 1 1 d . . . . .
H017 H 0.192051 0.443274 0.545581 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5739(5) 0.5173(5) 0.5761(3) 0.0448(15) Uani 1 1 d . . . . .
H37 H 0.585042 0.544082 0.536326 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5397(6) 0.6408(5) 0.9131(3) 0.0495(16) Uani 1 1 d . . . . .
H14 H 0.584782 0.677855 0.922259 0.059 Uiso 1 1 calc R U . . .
C01A C 0.1459(6) 0.3156(5) 0.5592(3) 0.0521(16) Uani 1 1 d . . . . .
H01A H 0.118035 0.321818 0.519043 0.062 Uiso 1 1 calc R U . . .
C51 C 0.5514(6) 0.1996(5) 0.8775(3) 0.0438(15) Uani 1 1 d . . . . .
C92 C 0.1608(6) 0.6044(5) 0.7647(3) 0.0496(16) Uani 1 1 d . . . . .
C01D C 0.2332(5) 0.2932(5) 0.6775(2) 0.0393(14) Uani 1 1 d . . . . .
C57 C 0.2813(6) 0.1881(5) 0.9452(3) 0.0491(16) Uani 1 1 d . . . . .
H57 H 0.257923 0.177862 0.985892 0.059 Uiso 1 1 calc R U . . .
C01F C 0.1656(5) 0.1441(5) 0.7037(3) 0.0442(15) Uani 1 1 d . . . . .
H01F H 0.133015 0.100624 0.687275 0.053 Uiso 1 1 calc R U . . .
C52 C 0.6311(6) 0.1484(5) 0.9246(3) 0.0504(16) Uani 1 1 d . . . . .
H52 H 0.711109 0.135557 0.919851 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5051(7) 0.9176(6) 0.5733(3) 0.0603(19) Uani 1 1 d . . . . .
H41 H 0.492620 0.993354 0.562002 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3978(6) 0.5773(5) 0.9431(3) 0.0498(16) Uani 1 1 d . . . . .
H12 H 0.343960 0.571768 0.972799 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6269(5) 0.3324(5) 0.5319(2) 0.0495(16) Uani 1 1 d . . . . .
H34 H 0.650883 0.360280 0.495862 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5986(6) 0.1843(5) 0.5859(3) 0.0515(16) Uani 1 1 d . . . . .
H32 H 0.602139 0.110658 0.586795 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4802(6) 0.1314(5) 0.9850(3) 0.0529(17) Uani 1 1 d . . . . .
H54 H 0.454664 0.111640 1.023198 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6190(6) 0.7147(5) 0.5665(3) 0.0498(16) Uani 1 1 d . . . . .
H39 H 0.687685 0.649372 0.551614 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4249(6) 0.9030(5) 0.6121(3) 0.0555(17) Uani 1 1 d . . . . .
H42 H 0.358969 0.969205 0.628179 0.067 Uiso 1 1 calc R U . . .
C44 C 0.3439(5) 0.7811(5) 0.6666(3) 0.0493(16) Uani 1 1 d . . . . .
H44A H 0.282990 0.857813 0.680189 0.059 Uiso 1 1 calc R U . . .
H44B H 0.303120 0.750843 0.641829 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3992(6) 0.1763(5) 0.9361(3) 0.0458(15) Uani 1 1 d . . . . .
C01Q C 0.0508(6) 0.0562(5) 0.8006(3) 0.0564(17) Uani 1 1 d . . . . .
H01Q H -0.014011 0.122408 0.781712 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6343(6) 0.2262(5) 0.5333(3) 0.0601(19) Uani 1 1 d . . . . .
H33A H 0.663691 0.180588 0.498684 0.072 Uiso 1 1 calc R U . . .
C01S C 0.2705(6) 0.5354(5) 0.6114(3) 0.0593(18) Uani 1 1 d . . . . .
H01B H 0.305499 0.577575 0.629999 0.089 Uiso 1 1 calc R U . . .
H01C H 0.185604 0.587948 0.603198 0.089 Uiso 1 1 calc R U . . .
H01D H 0.313052 0.504830 0.573139 0.089 Uiso 1 1 calc R U . . .
C63 C -0.0126(6) 0.3188(5) 0.8952(3) 0.0519(16) Uani 1 1 d . . . . .
C25 C 0.2578(6) 0.4771(6) 0.9128(3) 0.0616(19) Uani 1 1 d . . . . .
H25A H 0.196600 0.557759 0.917616 0.092 Uiso 1 1 calc R U . . .
H25B H 0.293069 0.441402 0.952585 0.092 Uiso 1 1 calc R U . . .
H25C H 0.220940 0.434537 0.896617 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7186(6) 0.7297(5) 0.7145(3) 0.0536(17) Uani 1 1 d . . . . .
H19 H 0.654365 0.790829 0.734934 0.064 Uiso 1 1 calc R U . . .
C01W C 0.3868(6) -0.0743(5) 0.8113(3) 0.0569(17) Uani 1 1 d D . . . .
H01E H 0.442974 -0.145669 0.834680 0.068 Uiso 1 1 calc R U . . .
H01G H 0.407828 -0.085452 0.767480 0.068 Uiso 1 1 calc R U . . .
C45 C 0.5355(7) 0.1036(5) 0.6982(3) 0.070(2) Uani 1 1 d . . . . .
H45A H 0.508047 0.092340 0.739216 0.105 Uiso 1 1 calc R U . . .
H45B H 0.620353 0.047190 0.693017 0.105 Uiso 1 1 calc R U . . .
H45C H 0.488153 0.092828 0.667794 0.105 Uiso 1 1 calc R U . . .
C40 C 0.6019(6) 0.8245(6) 0.5512(3) 0.0600(19) Uani 1 1 d . . . . .
H40 H 0.657861 0.835029 0.525042 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.2374(6) -0.1332(5) 0.8554(3) 0.0570(17) Uani 1 1 d . . . . .
H01Z H 0.302174 -0.199822 0.874039 0.068 Uiso 1 1 calc R U . . .
C22 C 0.9058(6) 0.5518(6) 0.6559(3) 0.0636(19) Uani 1 1 d . . . . .
H22 H 0.970516 0.491068 0.635555 0.076 Uiso 1 1 calc R U . . .
C53 C 0.5939(6) 0.1158(5) 0.9789(3) 0.0542(17) Uani 1 1 d . . . . .
H53A H 0.647702 0.082480 1.012056 0.065 Uiso 1 1 calc R U . . .
C65 C 0.6955(6) 0.2161(6) 0.8075(3) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.699255 0.249136 0.766613 0.113 Uiso 1 1 calc R U . . .
H65B H 0.747283 0.131975 0.808695 0.113 Uiso 1 1 calc R U . . .
H65C H 0.722706 0.249606 0.837495 0.113 Uiso 1 1 calc R U . . .
C13 C 0.4629(6) 0.6323(5) 0.9563(3) 0.0572(18) Uani 1 1 d . . . . .
H13A H 0.454313 0.663750 0.994989 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7949(7) 0.7514(7) 0.6767(3) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.783603 0.827990 0.671117 0.086 Uiso 1 1 calc R U . . .
C61 C -0.1364(7) 0.2504(7) 0.9520(3) 0.071(2) Uani 1 1 d . . . . .
H61 H -0.213667 0.260625 0.963291 0.085 Uiso 1 1 calc R U . . .
N101 N 0.7099(10) -0.1122(7) 0.8571(4) 0.093(2) Uani 1 1 d . . . . .
C027 C 0.1246(7) -0.1199(6) 0.8630(3) 0.0609(18) Uani 1 1 d . . . . .
H027 H 0.111494 -0.175457 0.887168 0.073 Uiso 1 1 calc R U . . .
C028 C 0.0288(7) -0.0244(6) 0.8349(3) 0.067(2) Uani 1 1 d . . . . .
H028 H -0.050224 -0.014369 0.839163 0.080 Uiso 1 1 calc R U . . .
C62 C -0.1236(6) 0.3300(6) 0.9121(3) 0.0637(19) Uani 1 1 d . . . . .
H62 H -0.193541 0.394501 0.895709 0.076 Uiso 1 1 calc R U . . .
C64 C -0.0037(6) 0.4126(5) 0.8569(3) 0.0571(17) Uani 1 1 d . . . . .
H64A H -0.085041 0.472832 0.844536 0.068 Uiso 1 1 calc R U . . .
H64B H 0.031329 0.449032 0.881240 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8531(6) 0.4044(5) 0.7078(3) 0.0592(18) Uani 1 1 d D . . . .
H24A H 0.927023 0.350712 0.686050 0.071 Uiso 1 1 calc R U . . .
H24B H 0.866453 0.384747 0.752090 0.071 Uiso 1 1 calc R U . . .
C58 C 0.0887(6) 0.2234(5) 0.9200(3) 0.0476(15) Uani 1 1 d . . . . .
C21 C 0.8882(7) 0.6631(7) 0.6465(3) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.939625 0.679053 0.619507 0.091 Uiso 1 1 calc R U . . .
C60 C -0.0356(8) 0.1572(7) 0.9746(3) 0.077(2) Uani 1 1 d . . . . .
H60 H -0.043219 0.101875 1.001857 0.092 Uiso 1 1 calc R U . . .
C91 C 0.0457(6) 0.7130(6) 0.7674(3) 0.077(2) Uani 1 1 d . . . . .
H91A H -0.013622 0.707949 0.742658 0.115 Uiso 1 1 calc R U . . .
H91B H 0.057429 0.778189 0.751457 0.115 Uiso 1 1 calc R U . . .
H91C H 0.017024 0.724992 0.809769 0.115 Uiso 1 1 calc R U . . .
C59 C 0.0776(7) 0.1415(6) 0.9587(3) 0.067(2) Uani 1 1 d . . . . .
H59 H 0.147003 0.075311 0.974221 0.080 Uiso 1 1 calc R U . . .
O102 O 0.6654(9) -0.1647(9) 0.8792(4) 0.173(4) Uani 1 1 d . . . . .
O101 O 0.6587(10) -0.0409(7) 0.8182(4) 0.178(4) Uani 1 1 d . . . . .
O103 O 0.8057(8) -0.1245(8) 0.8715(5) 0.196(5) Uani 1 1 d . . . . .
H53 H 0.093(5) 0.424(5) 0.784(3) 0.064(19) Uiso 1 1 d . . . . .
H33 H 0.347(6) 0.688(6) 0.728(3) 0.06(2) Uiso 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
Sm1 O11 2.499(4) . ?
Sm1 O31 2.358(3) . ?
Sm1 O51 2.357(3) . ?
Sm1 O12 2.671(4) . ?
Sm1 O008 2.466(4) . ?
Sm1 O32 2.649(4) . ?
Sm1 O00A 2.633(4) . ?
Sm1 O52 2.638(4) . ?
Sm1 O92 2.482(4) . ?
Sm1 O93 2.492(4) . ?
Sm1 C92 2.875(6) . ?
Zn1 O11 2.057(3) . ?
Zn1 O31 2.022(3) . ?
Zn1 O13 2.279(4) . ?
Zn1 O33 2.289(4) . ?
Zn1 N00I 2.036(5) . ?
Zn1 N00J 2.079(4) . ?
Zn2 O51 2.018(4) . ?
Zn2 O008 2.056(3) . ?
Zn2 O53 2.218(4) . ?
Zn2 O00H 2.340(4) . ?
Zn2 N00K 2.025(5) . ?
Zn2 N00L 2.093(5) . ?
O11 C16 1.328(6) . ?
O31 C36 1.340(6) . ?
O51 C56 1.328(6) . ?
O12 C11 1.374(6) . ?
O12 C25 1.453(6) . ?
O008 C01D 1.309(6) . ?
O32 C31 1.375(6) . ?
O32 C45 1.442(6) . ?
O00A C00V 1.391(7) . ?
O00A C01S 1.435(6) . ?
O52 C51 1.392(6) . ?
O52 C65 1.430(7) . ?
O53 C64 1.435(7) . ?
O53 H53 0.99(6) . ?
O92 C92 1.263(7) . ?
O13 H13 0.879(10) . ?
O13 C24 1.447(7) . ?
O93 C92 1.250(7) . ?
O33 C44 1.427(7) . ?
O33 H33 0.76(6) . ?
O00H H00H 0.871(9) . ?
O00H C01W 1.431(7) . ?
N00I C17 1.291(7) . ?
N00I C18 1.426(7) . ?
N00J C38 1.439(7) . ?
N00J C37 1.274(6) . ?
N00K C013 1.433(7) . ?
N00K C01F 1.278(7) . ?
N00L C57 1.301(7) . ?
N00L C58 1.432(7) . ?
O112 N111 1.278(7) . ?
O111 N111 1.239(7) . ?
C35 C36 1.394(7) . ?
C35 C37 1.450(7) . ?
C35 C34 1.413(7) . ?
C11 C16 1.412(7) . ?
C11 C12 1.371(7) . ?
C36 C31 1.405(7) . ?
C16 C15 1.409(7) . ?
C00S C00Z 1.412(7) . ?
C00S C01D 1.416(8) . ?
C00S C01F 1.448(8) . ?
N111 O113 1.231(7) . ?
C31 C32 1.355(7) . ?
C00V C017 1.367(8) . ?
C00V C01D 1.422(7) . ?
C17 H17 0.9500 . ?
C17 C15 1.441(8) . ?
C15 C14 1.396(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.378(8) . ?
C38 C43 1.400(8) . ?
C38 C39 1.383(8) . ?
C23 C18 1.387(8) . ?
C23 C22 1.389(8) . ?
C23 C24 1.501(8) . ?
C56 C51 1.393(8) . ?
C56 C55 1.398(7) . ?
C013 C015 1.394(8) . ?
C013 C01Q 1.369(8) . ?
C18 C19 1.397(8) . ?
C015 C01W 1.492(8) . ?
C015 C01Z 1.382(8) . ?
C43 C42 1.389(7) . ?
C43 C44 1.501(8) . ?
C017 H017 0.9500 . ?
C017 C01A 1.379(8) . ?
C37 H37 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.369(8) . ?
C01A H01A 0.9500 . ?
C51 C52 1.378(8) . ?
C92 C91 1.479(8) . ?
C57 H57 0.9500 . ?
C57 C55 1.438(8) . ?
C01F H01F 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.380(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(8) . ?
C41 C40 1.354(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.356(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.413(8) . ?
C54 C53 1.361(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(8) . ?
C42 H42 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C01Q H01Q 0.9500 . ?
C01Q C028 1.390(8) . ?
C33 H33A 0.9500 . ?
C01S H01B 0.9800 . ?
C01S H01C 0.9800 . ?
C01S H01D 0.9800 . ?
C63 C62 1.383(8) . ?
C63 C64 1.494(8) . ?
C63 C58 1.396(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(8) . ?
C01W H01E 0.9900 . ?
C01W H01G 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C40 H40 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C027 1.363(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(9) . ?
C53 H53A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C13 H13A 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.383(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(9) . ?
C61 C60 1.363(10) . ?
N101 O102 1.158(9) . ?
N101 O101 1.178(10) . ?
N101 O103 1.203(11) . ?
C027 H027 0.9500 . ?
C027 C028 1.391(9) . ?
C028 H028 0.9500 . ?
C62 H62 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C58 C59 1.385(8) . ?
C21 H21 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.384(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C59 H59 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
O11 Sm1 O12 60.09(11) . . ?
O11 Sm1 O32 109.40(12) . . ?
O11 Sm1 O00A 120.70(11) . . ?
O11 Sm1 O52 70.16(12) . . ?
O11 Sm1 C92 91.69(16) . . ?
O31 Sm1 O11 62.39(11) . . ?
O31 Sm1 O12 122.36(12) . . ?
O31 Sm1 O008 117.19(11) . . ?
O31 Sm1 O32 60.84(11) . . ?
O31 Sm1 O00A 70.31(13) . . ?
O31 Sm1 O52 89.44(13) . . ?
O31 Sm1 O92 131.62(13) . . ?
O31 Sm1 O93 85.18(13) . . ?
O31 Sm1 C92 108.56(16) . . ?
O51 Sm1 O11 116.28(12) . . ?
O51 Sm1 O31 145.20(13) . . ?
O51 Sm1 O12 69.72(12) . . ?
O51 Sm1 O008 62.30(12) . . ?
O51 Sm1 O32 90.75(12) . . ?
O51 Sm1 O00A 122.98(12) . . ?
O51 Sm1 O52 60.67(12) . . ?
O51 Sm1 O92 82.55(13) . . ?
O51 Sm1 O93 128.73(13) . . ?
O51 Sm1 C92 106.24(16) . . ?
O12 Sm1 C92 70.23(14) . . ?
O008 Sm1 O11 177.22(12) . . ?
O008 Sm1 O12 120.44(11) . . ?
O008 Sm1 O32 68.55(12) . . ?
O008 Sm1 O00A 60.85(11) . . ?
O008 Sm1 O52 107.19(12) . . ?
O008 Sm1 O92 70.35(13) . . ?
O008 Sm1 O93 111.71(13) . . ?
O008 Sm1 C92 91.03(16) . . ?
O32 Sm1 O12 145.82(13) . . ?
O32 Sm1 C92 143.79(15) . . ?
O00A Sm1 O12 141.32(12) . . ?
O00A Sm1 O32 72.83(12) . . ?
O00A Sm1 O52 143.63(12) . . ?
O00A Sm1 C92 71.10(14) . . ?
O52 Sm1 O12 75.03(12) . . ?
O52 Sm1 O32 70.91(12) . . ?
O52 Sm1 C92 145.26(14) . . ?
O92 Sm1 O11 112.10(13) . . ?
O92 Sm1 O12 70.45(13) . . ?
O92 Sm1 O32 136.47(13) . . ?
O92 Sm1 O00A 75.21(13) . . ?
O92 Sm1 O52 136.39(12) . . ?
O92 Sm1 O93 51.65(13) . . ?
O92 Sm1 C92 25.97(15) . . ?
O93 Sm1 O11 71.07(13) . . ?
O93 Sm1 O12 73.59(12) . . ?
O93 Sm1 O32 137.10(12) . . ?
O93 Sm1 O00A 71.36(12) . . ?
O93 Sm1 O52 138.62(13) . . ?
O93 Sm1 C92 25.69(14) . . ?
O11 Zn1 O13 111.25(15) . . ?
O11 Zn1 O33 82.75(15) . . ?
O11 Zn1 N00J 152.88(17) . . ?
O31 Zn1 O11 76.27(13) . . ?
O31 Zn1 O13 86.70(15) . . ?
O31 Zn1 O33 106.46(17) . . ?
O31 Zn1 N00I 158.54(17) . . ?
O31 Zn1 N00J 86.75(16) . . ?
O13 Zn1 O33 163.08(16) . . ?
N00I Zn1 O11 90.91(16) . . ?
N00I Zn1 O13 81.97(17) . . ?
N00I Zn1 O33 88.54(18) . . ?
N00I Zn1 N00J 110.95(18) . . ?
N00J Zn1 O13 88.31(16) . . ?
N00J Zn1 O33 82.01(16) . . ?
O51 Zn2 O008 75.59(14) . . ?
O51 Zn2 O53 107.59(16) . . ?
O51 Zn2 O00H 86.70(15) . . ?
O51 Zn2 N00K 154.93(17) . . ?
O51 Zn2 N00L 86.39(17) . . ?
O008 Zn2 O53 81.93(15) . . ?
O008 Zn2 O00H 112.95(15) . . ?
O008 Zn2 N00L 152.09(16) . . ?
O53 Zn2 O00H 161.97(15) . . ?
N00K Zn2 O008 90.37(17) . . ?
N00K Zn2 O53 90.47(18) . . ?
N00K Zn2 O00H 79.71(17) . . ?
N00K Zn2 N00L 113.46(19) . . ?
N00L Zn2 O53 83.49(17) . . ?
N00L Zn2 O00H 86.59(18) . . ?
Zn1 O11 Sm1 105.83(13) . . ?
C16 O11 Sm1 127.2(3) . . ?
C16 O11 Zn1 123.7(3) . . ?
Zn1 O31 Sm1 112.38(14) . . ?
C36 O31 Sm1 125.4(3) . . ?
C36 O31 Zn1 121.9(3) . . ?
Zn2 O51 Sm1 112.40(16) . . ?
C56 O51 Sm1 125.9(3) . . ?
C56 O51 Zn2 121.1(3) . . ?
C11 O12 Sm1 120.8(3) . . ?
C11 O12 C25 116.0(4) . . ?
C25 O12 Sm1 122.5(3) . . ?
Zn2 O008 Sm1 106.91(15) . . ?
C01D O008 Sm1 126.9(3) . . ?
C01D O008 Zn2 125.5(3) . . ?
C31 O32 Sm1 116.4(3) . . ?
C31 O32 C45 117.4(4) . . ?
C45 O32 Sm1 124.8(3) . . ?
C00V O00A Sm1 120.3(3) . . ?
C00V O00A C01S 115.5(4) . . ?
C01S O00A Sm1 124.2(3) . . ?
C51 O52 Sm1 115.3(3) . . ?
C51 O52 C65 118.1(5) . . ?
C65 O52 Sm1 125.7(4) . . ?
Zn2 O53 H53 99(4) . . ?
C64 O53 Zn2 121.1(4) . . ?
C64 O53 H53 111(3) . . ?
C92 O92 Sm1 94.7(4) . . ?
Zn1 O13 H13 126.1(18) . . ?
C24 O13 Zn1 117.6(3) . . ?
C24 O13 H13 105.8(17) . . ?
C92 O93 Sm1 94.5(4) . . ?
Zn1 O33 H33 104(5) . . ?
C44 O33 Zn1 121.8(3) . . ?
C44 O33 H33 101(5) . . ?
Zn2 O00H H00H 127.2(17) . . ?
C01W O00H Zn2 120.5(4) . . ?
C01W O00H H00H 108.8(16) . . ?
C17 N00I Zn1 123.7(4) . . ?
C17 N00I C18 119.8(5) . . ?
C18 N00I Zn1 115.9(4) . . ?
C38 N00J Zn1 118.7(3) . . ?
C37 N00J Zn1 122.2(4) . . ?
C37 N00J C38 118.1(5) . . ?
C013 N00K Zn2 116.4(4) . . ?
C01F N00K Zn2 125.4(4) . . ?
C01F N00K C013 118.1(5) . . ?
C57 N00L Zn2 122.5(4) . . ?
C57 N00L C58 118.4(5) . . ?
C58 N00L Zn2 118.6(4) . . ?
C36 C35 C37 124.0(5) . . ?
C36 C35 C34 117.6(5) . . ?
C34 C35 C37 118.4(5) . . ?
O12 C11 C16 114.1(4) . . ?
C12 C11 O12 124.7(5) . . ?
C12 C11 C16 121.1(6) . . ?
O31 C36 C35 122.9(5) . . ?
O31 C36 C31 117.3(5) . . ?
C35 C36 C31 119.8(5) . . ?
O11 C16 C11 117.8(5) . . ?
O11 C16 C15 124.8(5) . . ?
C15 C16 C11 117.5(5) . . ?
C00Z C00S C01D 119.6(5) . . ?
C00Z C00S C01F 116.8(5) . . ?
C01D C00S C01F 123.5(5) . . ?
O111 N111 O112 118.6(6) . . ?
O113 N111 O112 119.5(7) . . ?
O113 N111 O111 121.9(7) . . ?
O32 C31 C36 112.5(4) . . ?
C32 C31 O32 126.5(5) . . ?
C32 C31 C36 121.0(5) . . ?
O00A C00V C01D 112.7(5) . . ?
C017 C00V O00A 124.0(5) . . ?
C017 C00V C01D 123.3(6) . . ?
N00I C17 H17 116.1 . . ?
N00I C17 C15 127.9(5) . . ?
C15 C17 H17 116.1 . . ?
C16 C15 C17 124.5(5) . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 C17 115.4(5) . . ?
C00S C00Z H00Z 119.7 . . ?
C01A C00Z C00S 120.6(6) . . ?
C01A C00Z H00Z 119.7 . . ?
C43 C38 N00J 118.2(5) . . ?
C39 C38 N00J 121.2(5) . . ?
C39 C38 C43 120.5(5) . . ?
C18 C23 C22 117.9(6) . . ?
C18 C23 C24 119.8(6) . . ?
C22 C23 C24 122.3(6) . . ?
O51 C56 C51 116.8(5) . . ?
O51 C56 C55 123.9(5) . . ?
C51 C56 C55 119.2(5) . . ?
C015 C013 N00K 117.1(5) . . ?
C01Q C013 N00K 121.6(6) . . ?
C01Q C013 C015 121.2(5) . . ?
C23 C18 N00I 116.6(5) . . ?
C23 C18 C19 121.1(6) . . ?
C19 C18 N00I 122.3(5) . . ?
C013 C015 C01W 121.0(5) . . ?
C01Z C015 C013 117.0(6) . . ?
C01Z C015 C01W 121.8(6) . . ?
C38 C43 C44 122.1(5) . . ?
C42 C43 C38 117.2(5) . . ?
C42 C43 C44 120.6(5) . . ?
C00V C017 H017 120.5 . . ?
C00V C017 C01A 118.9(6) . . ?
C01A C017 H017 120.5 . . ?
N00J C37 C35 125.8(5) . . ?
N00J C37 H37 117.1 . . ?
C35 C37 H37 117.1 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C00Z C01A C017 121.0(6) . . ?
C00Z C01A H01A 119.5 . . ?
C017 C01A H01A 119.5 . . ?
O52 C51 C56 112.9(5) . . ?
C52 C51 O52 125.7(6) . . ?
C52 C51 C56 121.4(5) . . ?
O92 C92 Sm1 59.4(3) . . ?
O92 C92 C91 120.1(6) . . ?
O93 C92 Sm1 59.8(3) . . ?
O93 C92 O92 119.2(6) . . ?
O93 C92 C91 120.8(6) . . ?
C91 C92 Sm1 179.4(5) . . ?
O008 C01D C00S 125.0(5) . . ?
O008 C01D C00V 118.5(5) . . ?
C00S C01D C00V 116.5(5) . . ?
N00L C57 H57 117.2 . . ?
N00L C57 C55 125.6(5) . . ?
C55 C57 H57 117.2 . . ?
N00K C01F C00S 127.8(5) . . ?
N00K C01F H01F 116.1 . . ?
C00S C01F H01F 116.1 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(6) . . ?
C53 C52 H52 120.2 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(6) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.6(6) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C40 C39 H39 119.9 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 C43 121.6(6) . . ?
C41 C42 H42 119.2 . . ?
O33 C44 C43 110.6(5) . . ?
O33 C44 H44A 109.5 . . ?
O33 C44 H44B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C56 C55 C57 123.2(6) . . ?
C56 C55 C54 118.0(6) . . ?
C54 C55 C57 118.7(5) . . ?
C013 C01Q H01Q 119.7 . . ?
C013 C01Q C028 120.6(6) . . ?
C028 C01Q H01Q 119.7 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
O00A C01S H01B 109.5 . . ?
O00A C01S H01C 109.5 . . ?
O00A C01S H01D 109.5 . . ?
H01B C01S H01C 109.5 . . ?
H01B C01S H01D 109.5 . . ?
H01C C01S H01D 109.5 . . ?
C62 C63 C64 120.3(6) . . ?
C62 C63 C58 117.7(6) . . ?
C58 C63 C64 121.7(6) . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
O00H C01W C015 111.2(5) . . ?
O00H C01W H01E 109.4 . . ?
O00H C01W H01G 109.4 . . ?
C015 C01W H01E 109.4 . . ?
C015 C01W H01G 109.4 . . ?
H01E C01W H01G 108.0 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C40 C39 119.9(6) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C015 C01Z H01Z 118.5 . . ?
C027 C01Z C015 122.9(6) . . ?
C027 C01Z H01Z 118.5 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.7(6) . . ?
C21 C22 H22 119.2 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H53A 120.0 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(7) . . ?
C21 C20 H20 119.6 . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.6(7) . . ?
O102 N101 O101 118.8(13) . . ?
O102 N101 O103 124.5(12) . . ?
O101 N101 O103 116.7(11) . . ?
C01Z C027 H027 120.3 . . ?
C01Z C027 C028 119.4(6) . . ?
C028 C027 H027 120.3 . . ?
C01Q C028 C027 118.9(6) . . ?
C01Q C028 H028 120.6 . . ?
C027 C028 H028 120.6 . . ?
C63 C62 C61 122.3(7) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
O53 C64 C63 111.3(5) . . ?
O53 C64 H64A 109.4 . . ?
O53 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O13 C24 C23 112.9(5) . . ?
O13 C24 H24A 109.0 . . ?
O13 C24 H24B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C63 C58 N00L 117.8(5) . . ?
C59 C58 N00L 121.4(6) . . ?
C59 C58 C63 120.7(6) . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C61 C60 H60 119.3 . . ?
C61 C60 C59 121.3(7) . . ?
C59 C60 H60 119.3 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.4(7) . . ?
C60 C59 H59 120.3 . . ?

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
Sm1 O11 C16 C11 3.9(7) . . . . ?
Sm1 O11 C16 C15 -176.9(4) . . . . ?
Sm1 O31 C36 C35 155.0(4) . . . . ?
Sm1 O31 C36 C31 -25.0(7) . . . . ?
Sm1 O51 C56 C51 -25.2(7) . . . . ?
Sm1 O51 C56 C55 152.3(4) . . . . ?
Sm1 O12 C11 C16 -1.9(6) . . . . ?
Sm1 O12 C11 C12 179.0(4) . . . . ?
Sm1 O008 C01D C00S 174.3(4) . . . . ?
Sm1 O008 C01D C00V -5.9(7) . . . . ?
Sm1 O32 C31 C36 18.7(6) . . . . ?
Sm1 O32 C31 C32 -159.6(5) . . . . ?
Sm1 O00A C00V C017 -173.2(4) . . . . ?
Sm1 O00A C00V C01D 8.5(6) . . . . ?
Sm1 O52 C51 C56 20.9(5) . . . . ?
Sm1 O52 C51 C52 -160.4(5) . . . . ?
Sm1 O92 C92 O93 -1.1(6) . . . . ?
Sm1 O92 C92 C91 179.9(5) . . . . ?
Sm1 O93 C92 O92 1.1(6) . . . . ?
Sm1 O93 C92 C91 -179.9(5) . . . . ?
Zn1 O11 C16 C11 160.4(4) . . . . ?
Zn1 O11 C16 C15 -20.3(7) . . . . ?
Zn1 O31 C36 C35 -31.6(7) . . . . ?
Zn1 O31 C36 C31 148.5(4) . . . . ?
Zn1 O13 C24 C23 -42.2(6) . . . . ?
Zn1 O33 C44 C43 -47.5(6) . . . . ?
Zn1 N00I C17 C15 8.0(8) . . . . ?
Zn1 N00I C18 C23 -62.0(6) . . . . ?
Zn1 N00I C18 C19 114.5(5) . . . . ?
Zn1 N00J C38 C43 -57.9(7) . . . . ?
Zn1 N00J C38 C39 120.3(5) . . . . ?
Zn1 N00J C37 C35 15.2(8) . . . . ?
Zn2 O51 C56 C51 145.3(4) . . . . ?
Zn2 O51 C56 C55 -37.2(7) . . . . ?
Zn2 O008 C01D C00S -16.9(7) . . . . ?
Zn2 O008 C01D C00V 162.9(4) . . . . ?
Zn2 O53 C64 C63 -48.6(7) . . . . ?
Zn2 O00H C01W C015 -40.0(7) . . . . ?
Zn2 N00K C013 C015 -64.0(6) . . . . ?
Zn2 N00K C013 C01Q 112.6(6) . . . . ?
Zn2 N00K C01F C00S 4.6(9) . . . . ?
Zn2 N00L C57 C55 9.7(8) . . . . ?
Zn2 N00L C58 C63 -54.9(6) . . . . ?
Zn2 N00L C58 C59 123.4(6) . . . . ?
O11 C16 C15 C17 3.9(9) . . . . ?
O11 C16 C15 C14 -177.2(5) . . . . ?
O31 C36 C31 O32 0.8(8) . . . . ?
O31 C36 C31 C32 179.3(5) . . . . ?
O51 C56 C51 O52 -0.7(7) . . . . ?
O51 C56 C51 C52 -179.5(5) . . . . ?
O51 C56 C55 C57 1.0(9) . . . . ?
O51 C56 C55 C54 -176.0(5) . . . . ?
O12 C11 C16 O11 -1.0(7) . . . . ?
O12 C11 C16 C15 179.7(5) . . . . ?
O12 C11 C12 C13 179.0(5) . . . . ?
O32 C31 C32 C33 179.6(6) . . . . ?
O00A C00V C017 C01A -179.6(5) . . . . ?
O00A C00V C01D O008 -2.3(7) . . . . ?
O00A C00V C01D C00S 177.6(5) . . . . ?
O52 C51 C52 C53 176.8(5) . . . . ?
N00I C17 C15 C16 3.0(10) . . . . ?
N00I C17 C15 C14 -175.8(6) . . . . ?
N00I C18 C19 C20 -175.0(6) . . . . ?
N00J C38 C43 C42 -179.2(5) . . . . ?
N00J C38 C43 C44 -4.3(9) . . . . ?
N00J C38 C39 C40 178.6(6) . . . . ?
N00K C013 C015 C01W -7.2(8) . . . . ?
N00K C013 C015 C01Z 178.2(5) . . . . ?
N00K C013 C01Q C028 -177.7(6) . . . . ?
N00L C57 C55 C56 13.7(9) . . . . ?
N00L C57 C55 C54 -169.3(6) . . . . ?
N00L C58 C59 C60 179.5(6) . . . . ?
C35 C36 C31 O32 -179.1(5) . . . . ?
C35 C36 C31 C32 -0.6(9) . . . . ?
C35 C34 C33 C32 0.4(10) . . . . ?
C11 C16 C15 C17 -176.8(5) . . . . ?
C11 C16 C15 C14 2.0(8) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C36 C35 C37 N00J 11.7(10) . . . . ?
C36 C35 C34 C33 0.3(9) . . . . ?
C36 C31 C32 C33 1.4(10) . . . . ?
C16 C11 C12 C13 -0.1(9) . . . . ?
C16 C15 C14 C13 -1.7(9) . . . . ?
C00S C00Z C01A C017 -0.5(9) . . . . ?
C31 C32 C33 C34 -1.3(10) . . . . ?
C00V C017 C01A C00Z 2.1(9) . . . . ?
C17 N00I C18 C23 125.8(6) . . . . ?
C17 N00I C18 C19 -57.6(8) . . . . ?
C17 C15 C14 C13 177.2(6) . . . . ?
C15 C14 C13 C12 0.5(9) . . . . ?
C00Z C00S C01D O008 -177.9(5) . . . . ?
C00Z C00S C01D C00V 2.3(8) . . . . ?
C00Z C00S C01F N00K -175.3(6) . . . . ?
C38 N00J C37 C35 -176.2(6) . . . . ?
C38 C43 C42 C41 0.0(10) . . . . ?
C38 C43 C44 O33 58.3(8) . . . . ?
C38 C39 C40 C41 1.3(10) . . . . ?
C23 C18 C19 C20 1.4(10) . . . . ?
C23 C22 C21 C20 0.8(11) . . . . ?
C56 C51 C52 C53 -4.6(9) . . . . ?
C013 N00K C01F C00S -180.0(5) . . . . ?
C013 C015 C01W O00H 59.4(8) . . . . ?
C013 C015 C01Z C027 -1.7(10) . . . . ?
C013 C01Q C028 C027 0.9(10) . . . . ?
C18 N00I C17 C15 179.5(6) . . . . ?
C18 C23 C22 C21 1.0(10) . . . . ?
C18 C23 C24 O13 62.5(7) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C015 C013 C01Q C028 -1.2(10) . . . . ?
C015 C01Z C027 C028 1.5(11) . . . . ?
C43 C38 C39 C40 -3.3(9) . . . . ?
C017 C00V C01D O008 179.4(5) . . . . ?
C017 C00V C01D C00S -0.7(8) . . . . ?
C37 N00J C38 C43 133.0(6) . . . . ?
C37 N00J C38 C39 -48.7(8) . . . . ?
C37 C35 C36 O31 -3.0(9) . . . . ?
C37 C35 C36 C31 176.9(6) . . . . ?
C37 C35 C34 C33 -177.0(6) . . . . ?
C51 C56 C55 C57 178.5(5) . . . . ?
C51 C56 C55 C54 1.4(8) . . . . ?
C51 C52 C53 C54 1.8(9) . . . . ?
C01D C00S C00Z C01A -1.7(9) . . . . ?
C01D C00S C01F N00K 2.0(10) . . . . ?
C01D C00V C017 C01A -1.4(9) . . . . ?
C57 N00L C58 C63 132.9(6) . . . . ?
C57 N00L C58 C59 -48.9(8) . . . . ?
C01F N00K C013 C015 120.1(6) . . . . ?
C01F N00K C013 C01Q -63.3(8) . . . . ?
C01F C00S C00Z C01A 175.7(5) . . . . ?
C01F C00S C01D O008 4.9(9) . . . . ?
C01F C00S C01D C00V -175.0(5) . . . . ?
C12 C11 C16 O11 178.2(5) . . . . ?
C12 C11 C16 C15 -1.1(8) . . . . ?
C34 C35 C36 O31 179.9(5) . . . . ?
C34 C35 C36 C31 -0.2(8) . . . . ?
C34 C35 C37 N00J -171.2(6) . . . . ?
C39 C38 C43 C42 2.6(9) . . . . ?
C39 C38 C43 C44 177.4(6) . . . . ?
C42 C43 C44 O33 -127.0(6) . . . . ?
C42 C41 C40 C39 1.3(11) . . . . ?
C44 C43 C42 C41 -174.9(6) . . . . ?
C55 C56 C51 O52 -178.3(5) . . . . ?
C55 C56 C51 C52 2.9(8) . . . . ?
C55 C54 C53 C52 2.6(9) . . . . ?
C01Q C013 C015 C01W 176.2(6) . . . . ?
C01Q C013 C015 C01Z 1.6(9) . . . . ?
C01S O00A C00V C017 6.4(8) . . . . ?
C01S O00A C00V C01D -171.9(5) . . . . ?
C63 C58 C59 C60 -2.3(10) . . . . ?
C25 O12 C11 C16 -172.5(5) . . . . ?
C25 O12 C11 C12 8.4(8) . . . . ?
C19 C20 C21 C22 -1.5(12) . . . . ?
C01W C015 C01Z C027 -176.3(6) . . . . ?
C45 O32 C31 C36 -174.3(6) . . . . ?
C45 O32 C31 C32 7.3(9) . . . . ?
C40 C41 C42 C43 -1.9(11) . . . . ?
C01Z C015 C01W O00H -126.2(6) . . . . ?
C01Z C027 C028 C01Q -1.0(10) . . . . ?
C22 C23 C18 N00I 174.5(6) . . . . ?
C22 C23 C18 C19 -2.1(9) . . . . ?
C22 C23 C24 O13 -119.9(7) . . . . ?
C53 C54 C55 C56 -4.2(9) . . . . ?
C53 C54 C55 C57 178.6(6) . . . . ?
C65 O52 C51 C56 -169.4(5) . . . . ?
C65 O52 C51 C52 9.4(8) . . . . ?
C61 C60 C59 C58 1.3(11) . . . . ?
C62 C63 C64 O53 -126.1(6) . . . . ?
C62 C63 C58 N00L 180.0(5) . . . . ?
C62 C63 C58 C59 1.7(9) . . . . ?
C62 C61 C60 C59 0.3(11) . . . . ?
C64 C63 C62 C61 -174.1(6) . . . . ?
C64 C63 C58 N00L -6.1(9) . . . . ?
C64 C63 C58 C59 175.6(6) . . . . ?
C24 C23 C18 N00I -7.8(8) . . . . ?
C24 C23 C18 C19 175.6(6) . . . . ?
C24 C23 C22 C21 -176.6(7) . . . . ?
C58 N00L C57 C55 -178.3(5) . . . . ?
C58 C63 C62 C61 -0.1(10) . . . . ?
C58 C63 C64 O53 60.2(8) . . . . ?
C60 C61 C62 C63 -0.9(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 117 electrons were 
found in a volume of 424Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1.5[CH4O, H2O], 0.5[CH4O, H2O] per Formula Unit 
which account for 112 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 313.0 84.6 ?
2 0.000 0.500 0.000 111.1 32.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
