# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_mo_0602_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2270399'
loop_
_audit_author_name
_audit_author_address
'Hong Huang'
;SCUT
China
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZnSm
_chemical_formula_moiety         'C32 H29 N4 O12 Sm Zn'
_chemical_formula_sum            'C32 H29 N4 O12 Sm Zn'
_chemical_formula_weight         877.31
_chemical_absolute_configuration .
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1405(3)
_cell_length_b                   19.2601(5)
_cell_length_c                   17.2094(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.1850(10)
_cell_angle_gamma                90
_cell_volume                     3347.36(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58670
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12026
_reflns_number_total             13628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.551
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 5016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         13628
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C156(H156), C113(H113), C31(H31), C119(H119)
2.b Aromatic/amide H refined with riding coordinates:
 C93(H93), C91(H91), C83(H83), C21(H21), C138(H138), C132(H132), C128(H128),
 C148(H148), C130(H130), C134(H134), C152(H152), C154(H154), C54(H54), C62(H62),
  C60(H60), C115(H115), C125(H125), C158(H158), C121(H121), C57(H57), C55(H55),
 C29(H29), C15(H15), C20(H20), C26(H26), C22(H22), C30(H30), C32(H32), C18(H18),
  C24(H24), C28(H28), C40(H40), C38(H38), C42(H42), C44(H44), C71(H71)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C7(H7A,H7B,H7C), C117(H11A,H11B,H11C), C36(H36A,H36B,
 H36C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_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
Sm1 Sm 1.02580(6) 0.24720(3) 0.46464(3) 0.03796(16) Uani 1 1 d . . . . .
Sm8 Sm 0.54145(6) 0.76214(2) -0.02500(3) 0.03769(16) Uani 1 1 d . . . . .
Zn10 Zn 0.48639(12) 0.67279(7) 0.13693(7) 0.0332(3) Uani 1 1 d . . . . .
Zn12 Zn 0.97303(13) 0.34178(7) 0.62388(8) 0.0357(3) Uani 1 1 d . . . . .
O14 O 0.6090(8) 0.6656(5) 0.0515(5) 0.0402(19) Uani 1 1 d . . . . .
O4 O 0.9449(9) 0.3233(5) 0.3531(5) 0.049(2) Uani 1 1 d . . . . .
O6 O 0.5967(10) 0.8141(5) 0.0959(5) 0.050(2) Uani 1 1 d . . . . .
O66 O 0.8577(8) 0.2940(5) 0.5400(5) 0.040(2) Uani 1 1 d . . . . .
O68 O 0.2980(8) 0.8095(5) -0.0486(5) 0.045(2) Uani 1 1 d . . . . .
O70 O 0.5487(10) 0.8906(5) -0.0556(5) 0.049(2) Uani 1 1 d . . . . .
O64 O 0.5336(11) 0.7785(6) -0.1676(5) 0.058(3) Uani 1 1 d . . . . .
O27 O 0.7328(11) 0.8373(5) -0.0510(6) 0.051(2) Uani 1 1 d . . . . .
O53 O 0.5438(8) 0.7543(5) 0.2004(4) 0.0405(17) Uani 1 1 d . . . . .
O109 O 1.2379(9) 0.3150(5) 0.4300(5) 0.040(2) Uani 1 1 d . . . . .
O3 O 1.0570(8) 0.2667(5) 0.6887(5) 0.045(2) Uani 1 1 d . . . . .
N105 N 0.3214(9) 0.6278(5) 0.1749(5) 0.033(2) Uani 1 1 d . . . . .
O47 O 1.0851(8) 0.3490(5) 0.5336(5) 0.043(2) Uani 1 1 d . . . . .
O99 O 0.7798(8) 0.2012(5) 0.4425(5) 0.0391(19) Uani 1 1 d . . . . .
N49 N 1.1491(12) 0.1113(6) 0.4424(6) 0.042(2) Uani 1 1 d . . . . .
N25 N 1.0431(8) 0.4337(5) 0.6659(5) 0.0301(18) Uani 1 1 d . . . . .
O107 O 0.7450(10) 0.6881(5) -0.0616(5) 0.043(2) Uani 1 1 d . . . . .
O13 O 1.0951(10) 0.2023(6) 0.5872(6) 0.053(2) Uani 1 1 d . . . . .
O95 O 1.2156(10) 0.1670(5) 0.4444(6) 0.048(2) Uani 1 1 d . . . . .
O97 O 1.0253(10) 0.1162(5) 0.4444(6) 0.047(2) Uani 1 1 d . . . . .
O101 O 1.1987(11) 0.0538(5) 0.4379(6) 0.060(3) Uani 1 1 d . . . . .
O51 O 0.4462(11) 0.6845(5) -0.1315(6) 0.056(2) Uani 1 1 d . . . . .
O103 O 0.3752(8) 0.7144(5) 0.0458(5) 0.040(2) Uani 1 1 d . . . . .
N81 N 0.5732(9) 0.5896(5) 0.1897(5) 0.0325(19) Uani 1 1 d . . . . .
O87 O 0.9720(15) 0.3009(8) 0.2332(7) 0.086(4) Uani 1 1 d . . . . .
C79 C 0.7154(11) 0.6263(6) 0.0509(7) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.2537(11) 0.5480(7) 0.2818(7) 0.037(3) Uani 1 1 d . . . . .
N45 N 0.6716(12) 0.8927(6) -0.0625(6) 0.048(3) Uani 1 1 d . . . . .
C93 C 1.1517(11) 0.4604(6) 0.6496(6) 0.034(2) Uani 1 1 d . . . . .
H93 H 1.180192 0.501007 0.677708 0.040 Uiso 1 1 calc R U . . .
C91 C 0.6987(11) 0.3422(6) 0.6680(7) 0.034(2) Uani 1 1 d . . . . .
H91 H 0.634030 0.356675 0.701252 0.041 Uiso 1 1 calc R U . . .
N23 N 0.9791(12) 0.2844(7) 0.3016(7) 0.053(3) Uani 1 1 d . . . . .
C83 C 0.5365(11) 0.4375(7) 0.2706(7) 0.038(3) Uani 1 1 d . . . . .
H83 H 0.480330 0.429028 0.224353 0.046 Uiso 1 1 calc R U . . .
O11 O 0.7270(12) 0.9455(6) -0.0814(6) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.9451(13) 0.5484(7) 0.0376(7) 0.042(3) Uani 1 1 d . . . . .
H21 H 1.023694 0.522505 0.032904 0.051 Uiso 1 1 calc R U . . .
C85 C 1.2371(11) 0.4350(6) 0.5920(6) 0.034(2) Uani 1 1 d . . . . .
O89 O 1.0193(11) 0.2251(5) 0.3233(6) 0.055(3) Uani 1 1 d . . . . .
C43 C 0.2578(15) 0.8646(9) -0.1027(9) 0.059(4) Uani 1 1 d . . . . .
H43A H 0.237606 0.906415 -0.073530 0.089 Uiso 1 1 calc R U . . .
H43B H 0.178791 0.850132 -0.135725 0.089 Uiso 1 1 calc R U . . .
H43C H 0.329662 0.874590 -0.135415 0.089 Uiso 1 1 calc R U . . .
C157 C 0.5925(12) 0.8062(7) 0.1678(7) 0.040(3) Uani 1 1 d . . . . .
N5 N 0.4801(15) 0.7212(7) -0.1858(8) 0.065(4) Uani 1 1 d . . . . .
C138 C 1.4071(12) 0.3987(7) 0.4784(7) 0.040(3) Uani 1 1 d . . . . .
H138 H 1.463547 0.387654 0.439004 0.048 Uiso 1 1 calc R U . . .
C132 C 0.6291(11) 0.5149(7) 0.3695(6) 0.037(2) Uani 1 1 d . . . . .
H132 H 0.636957 0.559830 0.392191 0.044 Uiso 1 1 calc R U . . .
C126 C 1.0311(10) 0.5082(7) 0.7824(6) 0.034(2) Uani 1 1 d . . . . .
C128 C 0.0389(11) 0.7365(8) 0.1064(8) 0.047(3) Uani 1 1 d . . . . .
H128 H -0.018825 0.719981 0.142806 0.057 Uiso 1 1 calc R U . . .
N140 N 0.8127(9) 0.3681(5) 0.6796(5) 0.0310(19) Uani 1 1 d . . . . .
C142 C 0.7450(11) 0.4505(6) 0.7848(7) 0.035(2) Uani 1 1 d . . . . .
C144 C 0.6579(12) 0.2911(6) 0.6065(7) 0.035(2) Uani 1 1 d . . . . .
C146 C 0.5498(11) 0.5055(6) 0.2996(6) 0.034(2) Uani 1 1 d . . . . .
C136 C 1.2878(13) 0.3664(7) 0.4810(7) 0.039(3) Uani 1 1 d . . . . .
C148 C 1.1789(12) 0.5119(9) 0.9006(7) 0.050(3) Uani 1 1 d . . . . .
H148 H 1.221039 0.488844 0.944932 0.060 Uiso 1 1 calc R U . . .
C130 C 0.6817(11) 0.3948(7) 0.3748(7) 0.042(3) Uani 1 1 d . . . . .
H130 H 0.727096 0.356855 0.400390 0.051 Uiso 1 1 calc R U . . .
C134 C 1.1327(13) 0.6157(8) 0.8288(8) 0.046(3) Uani 1 1 d . . . . .
H134 H 1.144070 0.664362 0.822944 0.055 Uiso 1 1 calc R U . . .
C150 C 1.1987(11) 0.3841(6) 0.5376(7) 0.034(2) Uani 1 1 d . . . . .
C152 C 0.0760(14) 0.8129(8) 0.0022(9) 0.052(3) Uani 1 1 d . . . . .
H152 H 0.042862 0.847445 -0.033863 0.062 Uiso 1 1 calc R U . . .
C154 C 0.8695(12) 0.5376(7) 0.1003(7) 0.039(3) Uani 1 1 d . . . . .
H154 H 0.897938 0.504603 0.139225 0.047 Uiso 1 1 calc R U . . .
C156 C 0.9522(10) 0.4692(5) 0.7175(6) 0.033(2) Uani 1 1 d . . . . .
H156 H 0.898856 0.503927 0.684922 0.039 Uiso 1 1 calc R U . . .
C58 C 0.7388(10) 0.2698(6) 0.5486(6) 0.034(2) Uani 1 1 d . . . . .
C54 C 0.7227(14) 0.4316(8) 0.8607(8) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.772717 0.395145 0.886127 0.058 Uiso 1 1 calc R U . . .
C50 C 0.2518(11) 0.7350(6) 0.0519(6) 0.036(3) Uani 1 1 d . . . . .
C48 C 0.6878(11) 0.2202(6) 0.4940(7) 0.037(3) Uani 1 1 d . . . . .
C62 C 0.6963(12) 0.4599(8) 0.4060(7) 0.047(3) Uani 1 1 d . . . . .
H62 H 0.752368 0.467213 0.452542 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2029(12) 0.7896(7) -0.0003(7) 0.042(3) Uani 1 1 d . . . . .
C56 C 0.7528(11) 0.5746(6) 0.1066(6) 0.034(2) Uani 1 1 d . . . . .
C60 C 0.6786(11) 0.5571(6) 0.1717(7) 0.037(2) Uani 1 1 d . . . . .
H60 H 0.709028 0.519027 0.203621 0.044 Uiso 1 1 calc R U . . .
C115 C 0.6680(12) 0.5028(7) 0.7467(8) 0.046(3) Uani 1 1 d . . . . .
H115 H 0.678923 0.514381 0.693953 0.055 Uiso 1 1 calc R U . . .
C125 C 1.3616(12) 0.4670(6) 0.5909(7) 0.038(3) Uani 1 1 d . . . . .
H125 H 1.388538 0.501445 0.628525 0.045 Uiso 1 1 calc R U . . .
C158 C 0.1689(12) 0.4919(7) 0.2714(8) 0.043(3) Uani 1 1 d . . . . .
H158 H 0.172124 0.462869 0.227053 0.052 Uiso 1 1 calc R U . . .
C7 C 1.3149(13) 0.2978(7) 0.3663(7) 0.040(3) Uani 1 1 d . . . . .
H7A H 1.402580 0.281341 0.387062 0.061 Uiso 1 1 calc R U . . .
H7B H 1.324700 0.339074 0.334089 0.061 Uiso 1 1 calc R U . . .
H7C H 1.269851 0.261176 0.334481 0.061 Uiso 1 1 calc R U . . .
C113 C 0.3491(11) 0.5638(6) 0.2207(6) 0.035(2) Uani 1 1 d . . . . .
H113 H 0.343501 0.524141 0.183012 0.042 Uiso 1 1 calc R U . . .
C59 C 0.1676(12) 0.7082(7) 0.1056(7) 0.037(3) Uani 1 1 d . . . . .
C121 C 1.0482(12) 0.5784(7) 0.7739(7) 0.040(3) Uani 1 1 d . . . . .
H121 H 1.002872 0.602069 0.731009 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4955(10) 0.5688(6) 0.2553(6) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.500659 0.608288 0.293194 0.040 Uiso 1 1 calc R U . . .
C57 C 1.0984(11) 0.4754(7) 0.8468(7) 0.040(3) Uani 1 1 d . . . . .
H57 H 1.088277 0.426743 0.853313 0.048 Uiso 1 1 calc R U . . .
C119 C 0.8551(11) 0.4144(5) 0.7455(6) 0.033(2) Uani 1 1 d . . . . .
H119 H 0.905856 0.385398 0.786109 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5753(12) 0.5376(7) 0.7873(9) 0.051(3) Uani 1 1 d . . . . .
H55 H 0.525627 0.574600 0.762626 0.062 Uiso 1 1 calc R U . . .
C123 C 0.7931(12) 0.6362(7) -0.0125(7) 0.037(3) Uani 1 1 d . . . . .
C111 C 1.0985(13) 0.2123(8) 0.6567(8) 0.048(3) Uani 1 1 d . . . . .
C29 C 0.2030(12) 0.6501(7) 0.1589(7) 0.040(3) Uani 1 1 d . . . . .
H29 H 0.133799 0.627703 0.182970 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5307(9) 0.2630(7) 0.6071(6) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.475753 0.277403 0.646010 0.045 Uiso 1 1 calc R U . . .
C117 C 1.156(2) 0.1560(10) 0.7106(9) 0.078(5) Uani 1 1 d . . . . .
H11A H 1.083659 0.131044 0.732786 0.117 Uiso 1 1 calc R U . . .
H11B H 1.213906 0.176894 0.752857 0.117 Uiso 1 1 calc R U . . .
H11C H 1.206673 0.123526 0.681324 0.117 Uiso 1 1 calc R U . . .
C20 C -0.0025(13) 0.7881(8) 0.0542(9) 0.051(3) Uani 1 1 d . . . . .
H20 H -0.089251 0.806577 0.055164 0.061 Uiso 1 1 calc R U . . .
O34 O 0.465(2) 0.7026(8) -0.2532(7) 0.119(7) Uani 1 1 d . . . . .
C36 C 0.6466(14) 0.8639(8) 0.2210(8) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.731982 0.849732 0.247410 0.075 Uiso 1 1 calc R U . . .
H36B H 0.584237 0.873639 0.259902 0.075 Uiso 1 1 calc R U . . .
H36C H 0.658617 0.905804 0.190062 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9031(13) 0.5978(8) -0.0176(7) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.953724 0.604862 -0.060699 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5545(13) 0.5194(8) 0.8624(9) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.490078 0.543291 0.889044 0.067 Uiso 1 1 calc R U . . .
C30 C 0.0764(14) 0.5192(8) 0.3894(9) 0.055(3) Uani 1 1 d . . . . .
H30 H 0.015400 0.509263 0.426625 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8194(15) 0.6995(9) -0.1279(7) 0.054(4) Uani 1 1 d . . . . .
H16A H 0.776890 0.736101 -0.160839 0.080 Uiso 1 1 calc R U . . .
H16B H 0.822229 0.656485 -0.158059 0.080 Uiso 1 1 calc R U . . .
H16C H 0.909833 0.713719 -0.109786 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2458(13) 0.5903(8) 0.3471(7) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.300354 0.630301 0.354151 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4838(12) 0.2147(7) 0.5523(8) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.396857 0.196473 0.553186 0.051 Uiso 1 1 calc R U . . .
C24 C 1.1985(12) 0.5813(9) 0.8907(8) 0.055(4) Uani 1 1 d . . . . .
H24 H 1.257855 0.605895 0.926667 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6272(14) 0.4662(9) 0.8992(8) 0.058(4) Uani 1 1 d . . . . .
H28 H 0.612002 0.453268 0.950951 0.070 Uiso 1 1 calc R U . . .
C40 C 0.5644(12) 0.1926(7) 0.4954(7) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.533432 0.158691 0.458008 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6029(13) 0.3834(7) 0.3075(7) 0.044(3) Uani 1 1 d . . . . .
H38 H 0.594087 0.337914 0.286380 0.052 Uiso 1 1 calc R U . . .
C46 C 0.7409(14) 0.1473(9) 0.3895(8) 0.057(4) Uani 1 1 d . . . . .
H46A H 0.804809 0.143735 0.350249 0.085 Uiso 1 1 calc R U . . .
H46B H 0.652939 0.157649 0.363662 0.085 Uiso 1 1 calc R U . . .
H46C H 0.737895 0.103295 0.417800 0.085 Uiso 1 1 calc R U . . .
C42 C 1.4439(13) 0.4484(8) 0.5355(7) 0.044(3) Uani 1 1 d . . . . .
H42 H 1.528285 0.469975 0.535809 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1598(13) 0.5741(8) 0.4005(8) 0.053(3) Uani 1 1 d . . . . .
H44 H 0.157998 0.601663 0.446203 0.063 Uiso 1 1 calc R U . . .
C71 C 0.0798(13) 0.4781(8) 0.3250(10) 0.056(4) Uani 1 1 d . . . . .
H71 H 0.020679 0.439956 0.317221 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Zn12 3.3733(14) . ?
Sm1 O4 2.493(10) . ?
Sm1 O66 2.409(8) . ?
Sm1 O109 2.630(9) . ?
Sm1 O47 2.342(9) . ?
Sm1 O99 2.642(8) . ?
Sm1 O13 2.329(10) . ?
Sm1 O95 2.517(10) . ?
Sm1 O97 2.546(9) . ?
Sm1 O89 2.465(10) . ?
Sm8 Zn10 3.3646(14) . ?
Sm8 O14 2.344(8) . ?
Sm8 O6 2.331(10) . ?
Sm8 O68 2.629(9) . ?
Sm8 O70 2.533(10) . ?
Sm8 O64 2.469(9) . ?
Sm8 O27 2.493(10) . ?
Sm8 O107 2.632(10) . ?
Sm8 O51 2.492(10) . ?
Sm8 O103 2.355(9) . ?
Sm8 N45 2.939(11) . ?
Zn10 O14 2.014(8) . ?
Zn10 O53 1.971(9) . ?
Zn10 N105 2.044(10) . ?
Zn10 O103 2.013(8) . ?
Zn10 N81 2.005(9) . ?
Zn12 O66 1.998(8) . ?
Zn12 O3 1.972(9) . ?
Zn12 O47 2.011(8) . ?
Zn12 N25 2.018(9) . ?
Zn12 N140 2.025(9) . ?
O14 C79 1.320(14) . ?
O4 N23 1.234(16) . ?
O6 C157 1.251(15) . ?
O66 C58 1.312(14) . ?
O68 C43 1.446(16) . ?
O68 C52 1.383(16) . ?
O70 N45 1.263(15) . ?
O64 N5 1.257(16) . ?
O27 N45 1.242(15) . ?
O53 C157 1.268(16) . ?
O109 C136 1.388(16) . ?
O109 C7 1.441(13) . ?
O3 C111 1.274(17) . ?
N105 C113 1.477(13) . ?
N105 C29 1.281(15) . ?
O47 C150 1.332(14) . ?
O99 C48 1.392(15) . ?
O99 C46 1.414(16) . ?
N49 O95 1.266(15) . ?
N49 O97 1.262(15) . ?
N49 O101 1.222(15) . ?
N25 C93 1.270(14) . ?
N25 C156 1.500(12) . ?
O107 C123 1.371(15) . ?
O107 C16 1.440(15) . ?
O13 C111 1.209(16) . ?
O51 N5 1.244(18) . ?
O103 C50 1.325(14) . ?
N81 C60 1.301(15) . ?
N81 C31 1.489(13) . ?
O87 N23 1.215(16) . ?
C79 C56 1.410(16) . ?
C79 C123 1.414(16) . ?
C41 C158 1.382(18) . ?
C41 C113 1.522(16) . ?
C41 C32 1.396(19) . ?
N45 O11 1.220(15) . ?
C93 H93 0.9500 . ?
C93 C85 1.459(15) . ?
C91 H91 0.9500 . ?
C91 N140 1.258(14) . ?
C91 C144 1.477(16) . ?
N23 O89 1.258(15) . ?
C83 H83 0.9500 . ?
C83 C146 1.403(18) . ?
C83 C38 1.366(18) . ?
C21 H21 0.9500 . ?
C21 C154 1.394(17) . ?
C21 C26 1.383(19) . ?
C85 C150 1.387(17) . ?
C85 C125 1.406(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C157 C36 1.510(18) . ?
N5 O34 1.210(18) . ?
C138 H138 0.9500 . ?
C138 C136 1.365(18) . ?
C138 C42 1.399(18) . ?
C132 H132 0.9500 . ?
C132 C146 1.396(16) . ?
C132 C62 1.380(18) . ?
C126 C156 1.514(15) . ?
C126 C121 1.373(18) . ?
C126 C57 1.399(16) . ?
C128 H128 0.9500 . ?
C128 C59 1.416(17) . ?
C128 C20 1.380(19) . ?
N140 C119 1.476(14) . ?
C142 C54 1.394(18) . ?
C142 C115 1.401(17) . ?
C142 C119 1.525(14) . ?
C144 C58 1.408(17) . ?
C144 C15 1.401(16) . ?
C146 C31 1.515(15) . ?
C136 C150 1.429(16) . ?
C148 H148 0.9500 . ?
C148 C57 1.373(18) . ?
C148 C24 1.36(2) . ?
C130 H130 0.9500 . ?
C130 C62 1.367(19) . ?
C130 C38 1.364(18) . ?
C134 H134 0.9500 . ?
C134 C121 1.413(18) . ?
C134 C24 1.38(2) . ?
C152 H152 0.9500 . ?
C152 C52 1.367(19) . ?
C152 C20 1.34(2) . ?
C154 H154 0.9500 . ?
C154 C56 1.394(17) . ?
C156 H156 1.0000 . ?
C156 C119 1.550(14) . ?
C58 C48 1.404(17) . ?
C54 H54 0.9500 . ?
C54 C28 1.392(19) . ?
C50 C52 1.441(16) . ?
C50 C59 1.412(17) . ?
C48 C40 1.362(17) . ?
C62 H62 0.9500 . ?
C56 C60 1.445(16) . ?
C60 H60 0.9500 . ?
C115 H115 0.9500 . ?
C115 C55 1.393(18) . ?
C125 H125 0.9500 . ?
C125 C42 1.371(17) . ?
C158 H158 0.9500 . ?
C158 C71 1.373(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C113 H113 1.0000 . ?
C113 C31 1.552(14) . ?
C59 C29 1.471(17) . ?
C121 H121 0.9500 . ?
C31 H31 1.0000 . ?
C57 H57 0.9500 . ?
C119 H119 1.0000 . ?
C55 H55 0.9500 . ?
C55 C22 1.38(2) . ?
C123 C26 1.348(19) . ?
C111 C117 1.51(2) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C18 1.379(18) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C20 H20 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C22 C28 1.38(2) . ?
C30 H30 0.9500 . ?
C30 C44 1.36(2) . ?
C30 C71 1.36(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C44 1.359(17) . ?
C18 H18 0.9500 . ?
C18 C40 1.398(18) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C40 H40 0.9500 . ?
C38 H38 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C71 H71 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
O4 Sm1 Zn12 104.0(2) . . ?
O4 Sm1 O109 75.7(3) . . ?
O4 Sm1 O99 81.1(3) . . ?
O4 Sm1 O95 117.2(3) . . ?
O4 Sm1 O97 118.7(3) . . ?
O66 Sm1 Zn12 35.75(19) . . ?
O66 Sm1 O4 89.7(3) . . ?
O66 Sm1 O109 124.7(3) . . ?
O66 Sm1 O99 59.9(3) . . ?
O66 Sm1 O95 153.1(3) . . ?
O66 Sm1 O97 116.8(3) . . ?
O66 Sm1 O89 129.7(3) . . ?
O109 Sm1 Zn12 96.26(19) . . ?
O109 Sm1 O99 156.1(3) . . ?
O47 Sm1 Zn12 35.77(19) . . ?
O47 Sm1 O4 87.1(3) . . ?
O47 Sm1 O66 64.9(3) . . ?
O47 Sm1 O109 61.4(3) . . ?
O47 Sm1 O99 123.3(3) . . ?
O47 Sm1 O95 114.8(3) . . ?
O47 Sm1 O97 153.6(3) . . ?
O47 Sm1 O89 128.9(3) . . ?
O99 Sm1 Zn12 94.64(18) . . ?
O13 Sm1 Zn12 61.4(3) . . ?
O13 Sm1 O4 165.2(3) . . ?
O13 Sm1 O66 79.7(3) . . ?
O13 Sm1 O109 101.8(3) . . ?
O13 Sm1 O47 79.0(4) . . ?
O13 Sm1 O99 102.1(3) . . ?
O13 Sm1 O95 74.1(3) . . ?
O13 Sm1 O97 75.7(3) . . ?
O13 Sm1 O89 144.0(3) . . ?
O95 Sm1 Zn12 128.6(2) . . ?
O95 Sm1 O109 67.8(3) . . ?
O95 Sm1 O99 119.9(3) . . ?
O95 Sm1 O97 50.6(3) . . ?
O97 Sm1 Zn12 130.4(2) . . ?
O97 Sm1 O109 116.9(3) . . ?
O97 Sm1 O99 70.0(3) . . ?
O89 Sm1 Zn12 154.6(2) . . ?
O89 Sm1 O4 50.5(3) . . ?
O89 Sm1 O109 79.1(3) . . ?
O89 Sm1 O99 81.9(3) . . ?
O89 Sm1 O95 73.1(3) . . ?
O89 Sm1 O97 72.2(3) . . ?
O14 Sm8 Zn10 36.0(2) . . ?
O14 Sm8 O68 125.7(3) . . ?
O14 Sm8 O70 151.6(3) . . ?
O14 Sm8 O64 129.9(3) . . ?
O14 Sm8 O27 111.6(3) . . ?
O14 Sm8 O107 60.6(3) . . ?
O14 Sm8 O51 90.7(3) . . ?
O14 Sm8 O103 65.5(3) . . ?
O14 Sm8 N45 133.5(3) . . ?
O6 Sm8 Zn10 61.6(2) . . ?
O6 Sm8 O14 78.7(3) . . ?
O6 Sm8 O68 97.8(3) . . ?
O6 Sm8 O70 76.0(3) . . ?
O6 Sm8 O64 144.7(3) . . ?
O6 Sm8 O27 77.5(3) . . ?
O6 Sm8 O107 108.4(3) . . ?
O6 Sm8 O51 163.8(3) . . ?
O6 Sm8 O103 80.3(3) . . ?
O6 Sm8 N45 75.7(3) . . ?
O68 Sm8 Zn10 94.67(19) . . ?
O68 Sm8 O107 153.8(3) . . ?
O68 Sm8 N45 95.9(3) . . ?
O70 Sm8 Zn10 133.0(2) . . ?
O70 Sm8 O68 70.9(3) . . ?
O70 Sm8 O107 116.2(3) . . ?
O70 Sm8 N45 25.3(3) . . ?
O64 Sm8 Zn10 153.6(2) . . ?
O64 Sm8 O68 81.8(3) . . ?
O64 Sm8 O70 70.5(3) . . ?
O64 Sm8 O27 72.7(3) . . ?
O64 Sm8 O107 77.7(3) . . ?
O64 Sm8 O51 50.9(3) . . ?
O64 Sm8 N45 69.3(3) . . ?
O27 Sm8 Zn10 129.5(2) . . ?
O27 Sm8 O68 120.4(3) . . ?
O27 Sm8 O70 50.0(3) . . ?
O27 Sm8 O107 68.4(3) . . ?
O27 Sm8 N45 24.7(3) . . ?
O107 Sm8 Zn10 96.5(2) . . ?
O107 Sm8 N45 91.9(3) . . ?
O51 Sm8 Zn10 102.7(2) . . ?
O51 Sm8 O68 78.4(3) . . ?
O51 Sm8 O70 116.7(3) . . ?
O51 Sm8 O27 118.2(4) . . ?
O51 Sm8 O107 76.1(3) . . ?
O51 Sm8 N45 120.2(3) . . ?
O103 Sm8 Zn10 36.03(19) . . ?
O103 Sm8 O68 60.6(3) . . ?
O103 Sm8 O70 121.7(3) . . ?
O103 Sm8 O64 127.2(3) . . ?
O103 Sm8 O27 157.6(3) . . ?
O103 Sm8 O107 121.7(3) . . ?
O103 Sm8 O51 84.2(3) . . ?
O103 Sm8 N45 143.6(3) . . ?
N45 Sm8 Zn10 137.0(2) . . ?
O14 Zn10 Sm8 43.2(2) . . ?
O14 Zn10 N105 141.4(4) . . ?
O53 Zn10 Sm8 89.3(2) . . ?
O53 Zn10 O14 106.8(4) . . ?
O53 Zn10 N105 111.7(4) . . ?
O53 Zn10 O103 103.3(4) . . ?
O53 Zn10 N81 106.9(4) . . ?
N105 Zn10 Sm8 133.1(3) . . ?
O103 Zn10 Sm8 43.5(3) . . ?
O103 Zn10 O14 78.4(3) . . ?
O103 Zn10 N105 90.0(4) . . ?
N81 Zn10 Sm8 133.2(3) . . ?
N81 Zn10 O14 90.1(4) . . ?
N81 Zn10 N105 81.7(4) . . ?
N81 Zn10 O103 149.6(4) . . ?
O66 Zn12 Sm1 44.8(2) . . ?
O66 Zn12 O47 79.0(3) . . ?
O66 Zn12 N25 145.9(4) . . ?
O66 Zn12 N140 90.8(4) . . ?
O3 Zn12 Sm1 88.4(3) . . ?
O3 Zn12 O66 105.4(4) . . ?
O3 Zn12 O47 104.1(4) . . ?
O3 Zn12 N25 108.7(4) . . ?
O3 Zn12 N140 103.9(4) . . ?
O47 Zn12 Sm1 42.9(3) . . ?
O47 Zn12 N25 90.6(4) . . ?
O47 Zn12 N140 151.9(4) . . ?
N25 Zn12 Sm1 133.5(2) . . ?
N25 Zn12 N140 83.2(4) . . ?
N140 Zn12 Sm1 135.5(3) . . ?
Zn10 O14 Sm8 100.8(4) . . ?
C79 O14 Sm8 130.4(7) . . ?
C79 O14 Zn10 127.2(7) . . ?
N23 O4 Sm1 95.9(8) . . ?
C157 O6 Sm8 143.5(10) . . ?
Zn12 O66 Sm1 99.5(3) . . ?
C58 O66 Sm1 129.0(8) . . ?
C58 O66 Zn12 124.5(7) . . ?
C43 O68 Sm8 124.1(8) . . ?
C52 O68 Sm8 120.5(7) . . ?
C52 O68 C43 114.8(10) . . ?
N45 O70 Sm8 95.6(7) . . ?
N5 O64 Sm8 96.3(9) . . ?
N45 O27 Sm8 98.2(8) . . ?
C157 O53 Zn10 119.4(7) . . ?
C136 O109 Sm1 118.0(7) . . ?
C136 O109 C7 116.9(10) . . ?
C7 O109 Sm1 124.7(7) . . ?
C111 O3 Zn12 120.1(8) . . ?
C113 N105 Zn10 113.7(7) . . ?
C29 N105 Zn10 124.6(8) . . ?
C29 N105 C113 121.6(10) . . ?
Zn12 O47 Sm1 101.3(4) . . ?
C150 O47 Sm1 129.2(7) . . ?
C150 O47 Zn12 122.8(7) . . ?
C48 O99 Sm1 119.9(7) . . ?
C48 O99 C46 116.1(10) . . ?
C46 O99 Sm1 122.9(8) . . ?
O97 N49 O95 117.7(11) . . ?
O101 N49 O95 123.2(12) . . ?
O101 N49 O97 119.1(12) . . ?
C93 N25 Zn12 124.1(7) . . ?
C93 N25 C156 122.6(9) . . ?
C156 N25 Zn12 113.3(6) . . ?
C123 O107 Sm8 119.4(7) . . ?
C123 O107 C16 114.7(10) . . ?
C16 O107 Sm8 125.8(8) . . ?
C111 O13 Sm1 144.7(10) . . ?
N49 O95 Sm1 96.4(8) . . ?
N49 O97 Sm1 95.1(7) . . ?
N5 O51 Sm8 95.5(8) . . ?
Zn10 O103 Sm8 100.5(3) . . ?
C50 O103 Sm8 130.4(7) . . ?
C50 O103 Zn10 121.6(7) . . ?
C60 N81 Zn10 127.9(8) . . ?
C60 N81 C31 123.6(9) . . ?
C31 N81 Zn10 108.6(6) . . ?
O14 C79 C56 124.7(10) . . ?
O14 C79 C123 116.2(10) . . ?
C56 C79 C123 119.0(11) . . ?
C158 C41 C113 119.6(12) . . ?
C158 C41 C32 118.6(12) . . ?
C32 C41 C113 121.7(11) . . ?
O70 N45 Sm8 59.1(6) . . ?
O27 N45 Sm8 57.1(7) . . ?
O27 N45 O70 116.2(11) . . ?
O11 N45 Sm8 177.0(10) . . ?
O11 N45 O70 122.2(13) . . ?
O11 N45 O27 121.6(13) . . ?
N25 C93 H93 116.8 . . ?
N25 C93 C85 126.5(10) . . ?
C85 C93 H93 116.8 . . ?
N140 C91 H91 117.6 . . ?
N140 C91 C144 124.8(10) . . ?
C144 C91 H91 117.6 . . ?
O4 N23 O89 116.3(12) . . ?
O87 N23 O4 122.8(13) . . ?
O87 N23 O89 120.9(13) . . ?
C146 C83 H83 119.4 . . ?
C38 C83 H83 119.4 . . ?
C38 C83 C146 121.2(11) . . ?
C154 C21 H21 120.8 . . ?
C26 C21 H21 120.8 . . ?
C26 C21 C154 118.5(12) . . ?
C150 C85 C93 123.2(10) . . ?
C150 C85 C125 119.9(11) . . ?
C125 C85 C93 116.8(11) . . ?
N23 O89 Sm1 96.6(8) . . ?
O68 C43 H43A 109.5 . . ?
O68 C43 H43B 109.5 . . ?
O68 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C157 O53 125.6(12) . . ?
O6 C157 C36 117.8(12) . . ?
O53 C157 C36 116.5(10) . . ?
O51 N5 O64 117.0(12) . . ?
O34 N5 O64 120.8(16) . . ?
O34 N5 O51 122.1(14) . . ?
C136 C138 H138 121.0 . . ?
C136 C138 C42 118.1(11) . . ?
C42 C138 H138 121.0 . . ?
C146 C132 H132 119.5 . . ?
C62 C132 H132 119.5 . . ?
C62 C132 C146 121.0(12) . . ?
C121 C126 C156 118.3(10) . . ?
C121 C126 C57 118.2(11) . . ?
C57 C126 C156 123.2(11) . . ?
C59 C128 H128 120.1 . . ?
C20 C128 H128 120.1 . . ?
C20 C128 C59 119.9(13) . . ?
C91 N140 Zn12 126.3(8) . . ?
C91 N140 C119 124.1(9) . . ?
C119 N140 Zn12 109.0(7) . . ?
C54 C142 C115 119.8(11) . . ?
C54 C142 C119 118.9(11) . . ?
C115 C142 C119 121.3(11) . . ?
C58 C144 C91 123.9(11) . . ?
C15 C144 C91 116.8(11) . . ?
C15 C144 C58 119.3(11) . . ?
C83 C146 C31 123.5(10) . . ?
C132 C146 C83 117.2(11) . . ?
C132 C146 C31 118.9(11) . . ?
O109 C136 C150 112.6(11) . . ?
C138 C136 O109 125.3(11) . . ?
C138 C136 C150 122.0(12) . . ?
C57 C148 H148 119.9 . . ?
C24 C148 H148 119.9 . . ?
C24 C148 C57 120.2(13) . . ?
C62 C130 H130 119.5 . . ?
C38 C130 H130 119.5 . . ?
C38 C130 C62 121.0(12) . . ?
C121 C134 H134 120.2 . . ?
C24 C134 H134 120.2 . . ?
C24 C134 C121 119.7(14) . . ?
O47 C150 C85 125.6(10) . . ?
O47 C150 C136 116.1(11) . . ?
C85 C150 C136 118.2(11) . . ?
C52 C152 H152 119.3 . . ?
C20 C152 H152 119.3 . . ?
C20 C152 C52 121.5(13) . . ?
C21 C154 H154 119.5 . . ?
C21 C154 C56 121.0(12) . . ?
C56 C154 H154 119.5 . . ?
N25 C156 C126 110.5(8) . . ?
N25 C156 H156 107.7 . . ?
N25 C156 C119 108.4(8) . . ?
C126 C156 H156 107.7 . . ?
C126 C156 C119 114.6(9) . . ?
C119 C156 H156 107.7 . . ?
O66 C58 C144 125.2(11) . . ?
O66 C58 C48 116.9(10) . . ?
C48 C58 C144 117.9(10) . . ?
C142 C54 H54 120.0 . . ?
C28 C54 C142 120.0(14) . . ?
C28 C54 H54 120.0 . . ?
O103 C50 C52 116.4(11) . . ?
O103 C50 C59 124.9(10) . . ?
C59 C50 C52 118.7(11) . . ?
O99 C48 C58 112.2(10) . . ?
C40 C48 O99 125.2(11) . . ?
C40 C48 C58 122.5(12) . . ?
C132 C62 H62 120.2 . . ?
C130 C62 C132 119.6(12) . . ?
C130 C62 H62 120.2 . . ?
O68 C52 C50 110.9(10) . . ?
C152 C52 O68 129.5(12) . . ?
C152 C52 C50 119.5(12) . . ?
C79 C56 C60 124.5(11) . . ?
C154 C56 C79 119.0(11) . . ?
C154 C56 C60 116.5(11) . . ?
N81 C60 C56 124.6(11) . . ?
N81 C60 H60 117.7 . . ?
C56 C60 H60 117.7 . . ?
C142 C115 H115 120.5 . . ?
C55 C115 C142 118.9(13) . . ?
C55 C115 H115 120.5 . . ?
C85 C125 H125 120.0 . . ?
C42 C125 C85 120.0(11) . . ?
C42 C125 H125 120.0 . . ?
C41 C158 H158 119.8 . . ?
C71 C158 C41 120.3(13) . . ?
C71 C158 H158 119.8 . . ?
O109 C7 H7A 109.5 . . ?
O109 C7 H7B 109.5 . . ?
O109 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N105 C113 C41 115.7(9) . . ?
N105 C113 H113 107.1 . . ?
N105 C113 C31 106.4(8) . . ?
C41 C113 H113 107.1 . . ?
C41 C113 C31 113.1(9) . . ?
C31 C113 H113 107.1 . . ?
C128 C59 C29 117.4(11) . . ?
C50 C59 C128 118.6(11) . . ?
C50 C59 C29 124.0(11) . . ?
C126 C121 C134 120.3(12) . . ?
C126 C121 H121 119.8 . . ?
C134 C121 H121 119.8 . . ?
N81 C31 C146 113.9(8) . . ?
N81 C31 C113 106.2(8) . . ?
N81 C31 H31 106.8 . . ?
C146 C31 C113 115.8(9) . . ?
C146 C31 H31 106.8 . . ?
C113 C31 H31 106.8 . . ?
C126 C57 H57 119.3 . . ?
C148 C57 C126 121.4(13) . . ?
C148 C57 H57 119.3 . . ?
N140 C119 C142 116.3(9) . . ?
N140 C119 C156 108.7(8) . . ?
N140 C119 H119 107.2 . . ?
C142 C119 C156 109.8(9) . . ?
C142 C119 H119 107.2 . . ?
C156 C119 H119 107.2 . . ?
C115 C55 H55 119.4 . . ?
C22 C55 C115 121.1(14) . . ?
C22 C55 H55 119.4 . . ?
O107 C123 C79 112.5(10) . . ?
C26 C123 O107 127.6(11) . . ?
C26 C123 C79 119.9(12) . . ?
O3 C111 C117 116.7(12) . . ?
O13 C111 O3 125.3(14) . . ?
O13 C111 C117 118.0(13) . . ?
N105 C29 C59 124.1(11) . . ?
N105 C29 H29 118.0 . . ?
C59 C29 H29 118.0 . . ?
C144 C15 H15 119.4 . . ?
C18 C15 C144 121.1(11) . . ?
C18 C15 H15 119.4 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C128 C20 H20 119.1 . . ?
C152 C20 C128 121.8(13) . . ?
C152 C20 H20 119.1 . . ?
C157 C36 H36A 109.5 . . ?
C157 C36 H36B 109.5 . . ?
C157 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C26 H26 118.7 . . ?
C123 C26 C21 122.6(12) . . ?
C123 C26 H26 118.7 . . ?
C55 C22 H22 120.0 . . ?
C55 C22 C28 120.0(12) . . ?
C28 C22 H22 120.0 . . ?
C44 C30 H30 119.8 . . ?
C44 C30 C71 120.4(13) . . ?
C71 C30 H30 119.8 . . ?
O107 C16 H16A 109.5 . . ?
O107 C16 H16B 109.5 . . ?
O107 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C32 H32 120.1 . . ?
C44 C32 C41 119.9(13) . . ?
C44 C32 H32 120.1 . . ?
C15 C18 H18 120.1 . . ?
C15 C18 C40 119.8(11) . . ?
C40 C18 H18 120.1 . . ?
C148 C24 C134 120.2(12) . . ?
C148 C24 H24 119.9 . . ?
C134 C24 H24 119.9 . . ?
C54 C28 H28 119.9 . . ?
C22 C28 C54 120.1(13) . . ?
C22 C28 H28 119.9 . . ?
C48 C40 C18 119.3(12) . . ?
C48 C40 H40 120.3 . . ?
C18 C40 H40 120.3 . . ?
C83 C38 H38 120.0 . . ?
C130 C38 C83 119.9(13) . . ?
C130 C38 H38 120.0 . . ?
O99 C46 H46A 109.5 . . ?
O99 C46 H46B 109.5 . . ?
O99 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C138 C42 H42 119.1 . . ?
C125 C42 C138 121.8(12) . . ?
C125 C42 H42 119.1 . . ?
C30 C44 C32 120.8(14) . . ?
C30 C44 H44 119.6 . . ?
C32 C44 H44 119.6 . . ?
C158 C71 H71 120.1 . . ?
C30 C71 C158 119.9(13) . . ?
C30 C71 H71 120.1 . . ?

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 O4 N23 O87 -173.2(14) . . . . ?
Sm1 O4 N23 O89 8.5(13) . . . . ?
Sm1 O66 C58 C144 165.1(8) . . . . ?
Sm1 O66 C58 C48 -16.7(15) . . . . ?
Sm1 O109 C136 C138 169.2(10) . . . . ?
Sm1 O109 C136 C150 -11.9(13) . . . . ?
Sm1 O47 C150 C85 -165.2(9) . . . . ?
Sm1 O47 C150 C136 13.9(15) . . . . ?
Sm1 O99 C48 C58 6.6(12) . . . . ?
Sm1 O99 C48 C40 -170.4(9) . . . . ?
Sm1 O13 C111 O3 -4(3) . . . . ?
Sm1 O13 C111 C117 176.1(13) . . . . ?
Sm8 O14 C79 C56 171.8(8) . . . . ?
Sm8 O14 C79 C123 -10.5(15) . . . . ?
Sm8 O6 C157 O53 0(2) . . . . ?
Sm8 O6 C157 C36 -178.7(11) . . . . ?
Sm8 O68 C52 C152 173.1(11) . . . . ?
Sm8 O68 C52 C50 -8.6(13) . . . . ?
Sm8 O70 N45 O27 -1.4(11) . . . . ?
Sm8 O70 N45 O11 176.8(10) . . . . ?
Sm8 O64 N5 O51 4.7(15) . . . . ?
Sm8 O64 N5 O34 -173.9(17) . . . . ?
Sm8 O27 N45 O70 1.5(11) . . . . ?
Sm8 O27 N45 O11 -176.8(10) . . . . ?
Sm8 O107 C123 C79 4.8(14) . . . . ?
Sm8 O107 C123 C26 -173.0(11) . . . . ?
Sm8 O51 N5 O64 -4.7(15) . . . . ?
Sm8 O51 N5 O34 173.9(18) . . . . ?
Sm8 O103 C50 C52 9.4(16) . . . . ?
Sm8 O103 C50 C59 -169.8(9) . . . . ?
Zn10 O14 C79 C56 8.9(17) . . . . ?
Zn10 O14 C79 C123 -173.4(8) . . . . ?
Zn10 O53 C157 O6 7.5(18) . . . . ?
Zn10 O53 C157 C36 -174.2(9) . . . . ?
Zn10 N105 C113 C41 150.9(8) . . . . ?
Zn10 N105 C113 C31 24.3(10) . . . . ?
Zn10 N105 C29 C59 5.2(18) . . . . ?
Zn10 O103 C50 C52 153.0(9) . . . . ?
Zn10 O103 C50 C59 -26.2(16) . . . . ?
Zn10 N81 C60 C56 -1.8(17) . . . . ?
Zn10 N81 C31 C146 179.2(7) . . . . ?
Zn10 N81 C31 C113 50.6(9) . . . . ?
Zn12 O66 C58 C144 20.6(16) . . . . ?
Zn12 O66 C58 C48 -161.2(8) . . . . ?
Zn12 O3 C111 O13 2(2) . . . . ?
Zn12 O3 C111 C117 -177.2(12) . . . . ?
Zn12 O47 C150 C85 -19.4(17) . . . . ?
Zn12 O47 C150 C136 159.8(8) . . . . ?
Zn12 N25 C93 C85 7.6(16) . . . . ?
Zn12 N25 C156 C126 145.3(7) . . . . ?
Zn12 N25 C156 C119 18.9(10) . . . . ?
Zn12 N140 C119 C142 168.8(8) . . . . ?
Zn12 N140 C119 C156 44.3(9) . . . . ?
O14 C79 C56 C154 -178.6(11) . . . . ?
O14 C79 C56 C60 0.8(19) . . . . ?
O14 C79 C123 O107 2.3(16) . . . . ?
O14 C79 C123 C26 -179.7(12) . . . . ?
O4 N23 O89 Sm1 -8.6(13) . . . . ?
O66 C58 C48 O99 4.7(15) . . . . ?
O66 C58 C48 C40 -178.2(11) . . . . ?
O109 C136 C150 O47 0.7(16) . . . . ?
O109 C136 C150 C85 180.0(11) . . . . ?
N105 C113 C31 N81 -47.6(11) . . . . ?
N105 C113 C31 C146 -175.2(9) . . . . ?
O99 C48 C40 C18 177.6(11) . . . . ?
N25 C93 C85 C150 11.4(19) . . . . ?
N25 C93 C85 C125 -171.6(11) . . . . ?
N25 C156 C119 N140 -40.9(11) . . . . ?
N25 C156 C119 C142 -169.2(9) . . . . ?
O107 C123 C26 C21 177.2(13) . . . . ?
O95 N49 O97 Sm1 -5.2(10) . . . . ?
O97 N49 O95 Sm1 5.3(11) . . . . ?
O101 N49 O95 Sm1 -175.5(10) . . . . ?
O101 N49 O97 Sm1 175.5(9) . . . . ?
O103 C50 C52 O68 0.8(15) . . . . ?
O103 C50 C52 C152 179.3(12) . . . . ?
O103 C50 C59 C128 178.6(12) . . . . ?
O103 C50 C59 C29 -4.2(19) . . . . ?
O87 N23 O89 Sm1 173.1(14) . . . . ?
C79 C56 C60 N81 -4.6(19) . . . . ?
C79 C123 C26 C21 0(2) . . . . ?
C41 C158 C71 C30 -1(2) . . . . ?
C41 C113 C31 N81 -175.7(9) . . . . ?
C41 C113 C31 C146 56.7(13) . . . . ?
C41 C32 C44 C30 -3(2) . . . . ?
C93 N25 C156 C126 -36.1(14) . . . . ?
C93 N25 C156 C119 -162.5(10) . . . . ?
C93 C85 C150 O47 -4.6(19) . . . . ?
C93 C85 C150 C136 176.2(11) . . . . ?
C93 C85 C125 C42 -176.3(12) . . . . ?
C91 N140 C119 C142 -20.4(16) . . . . ?
C91 N140 C119 C156 -144.8(11) . . . . ?
C91 C144 C58 O66 -2.4(18) . . . . ?
C91 C144 C58 C48 179.4(10) . . . . ?
C91 C144 C15 C18 -179.8(11) . . . . ?
C83 C146 C31 N81 -74.6(13) . . . . ?
C83 C146 C31 C113 49.0(14) . . . . ?
C21 C154 C56 C79 -3.5(18) . . . . ?
C21 C154 C56 C60 177.1(11) . . . . ?
C85 C125 C42 C138 1(2) . . . . ?
C43 O68 C52 C152 2(2) . . . . ?
C43 O68 C52 C50 -179.6(12) . . . . ?
C138 C136 C150 O47 179.7(12) . . . . ?
C138 C136 C150 C85 -1.1(18) . . . . ?
C132 C146 C31 N81 98.5(12) . . . . ?
C132 C146 C31 C113 -137.9(10) . . . . ?
C126 C156 C119 N140 -164.9(9) . . . . ?
C126 C156 C119 C142 66.9(12) . . . . ?
C128 C59 C29 N105 -166.8(12) . . . . ?
N140 C91 C144 C58 -6.1(18) . . . . ?
N140 C91 C144 C15 174.0(11) . . . . ?
C142 C54 C28 C22 0(2) . . . . ?
C142 C115 C55 C22 -3(2) . . . . ?
C144 C91 N140 Zn12 -5.1(17) . . . . ?
C144 C91 N140 C119 -174.4(10) . . . . ?
C144 C58 C48 O99 -177.0(10) . . . . ?
C144 C58 C48 C40 0.1(17) . . . . ?
C144 C15 C18 C40 0.7(19) . . . . ?
C146 C83 C38 C130 1.3(18) . . . . ?
C146 C132 C62 C130 -2.2(18) . . . . ?
C136 C138 C42 C125 -3(2) . . . . ?
C150 C85 C125 C42 0.8(18) . . . . ?
C154 C21 C26 C123 1(2) . . . . ?
C154 C56 C60 N81 174.8(11) . . . . ?
C156 N25 C93 C85 -170.8(10) . . . . ?
C156 C126 C121 C134 -173.1(10) . . . . ?
C156 C126 C57 C148 173.8(10) . . . . ?
C58 C144 C15 C18 0.3(18) . . . . ?
C58 C48 C40 C18 0.9(19) . . . . ?
C54 C142 C115 C55 3.5(19) . . . . ?
C54 C142 C119 N140 111.5(12) . . . . ?
C54 C142 C119 C156 -124.5(12) . . . . ?
C50 C59 C29 N105 16(2) . . . . ?
C62 C132 C146 C83 3.0(17) . . . . ?
C62 C132 C146 C31 -170.5(10) . . . . ?
C62 C130 C38 C83 -0.4(18) . . . . ?
C52 C152 C20 C128 -2(2) . . . . ?
C52 C50 C59 C128 -0.5(18) . . . . ?
C52 C50 C59 C29 176.6(12) . . . . ?
C56 C79 C123 O107 -179.8(11) . . . . ?
C56 C79 C123 C26 -1.9(18) . . . . ?
C60 N81 C31 C146 -0.3(15) . . . . ?
C60 N81 C31 C113 -128.9(11) . . . . ?
C115 C142 C54 C28 -2(2) . . . . ?
C115 C142 C119 N140 -69.6(15) . . . . ?
C115 C142 C119 C156 54.3(14) . . . . ?
C115 C55 C22 C28 1(2) . . . . ?
C125 C85 C150 O47 178.5(11) . . . . ?
C125 C85 C150 C136 -0.7(17) . . . . ?
C158 C41 C113 N105 111.1(13) . . . . ?
C158 C41 C113 C31 -125.7(12) . . . . ?
C158 C41 C32 C44 3(2) . . . . ?
C7 O109 C136 C138 -4.4(19) . . . . ?
C7 O109 C136 C150 174.6(10) . . . . ?
C113 N105 C29 C59 -172.1(11) . . . . ?
C113 C41 C158 C71 -178.3(11) . . . . ?
C113 C41 C32 C44 -179.6(12) . . . . ?
C59 C128 C20 C152 0(2) . . . . ?
C59 C50 C52 O68 -180.0(10) . . . . ?
C59 C50 C52 C152 -1.5(18) . . . . ?
C121 C126 C156 N25 99.0(12) . . . . ?
C121 C126 C156 C119 -138.1(10) . . . . ?
C121 C126 C57 C148 0.4(17) . . . . ?
C121 C134 C24 C148 -2.2(19) . . . . ?
C31 N81 C60 C56 177.6(10) . . . . ?
C57 C126 C156 N25 -74.4(13) . . . . ?
C57 C126 C156 C119 48.5(14) . . . . ?
C57 C126 C121 C134 0.6(17) . . . . ?
C57 C148 C24 C134 3(2) . . . . ?
C119 C142 C54 C28 176.8(12) . . . . ?
C119 C142 C115 C55 -175.4(11) . . . . ?
C55 C22 C28 C54 1(2) . . . . ?
C123 C79 C56 C154 3.8(17) . . . . ?
C123 C79 C56 C60 -176.8(11) . . . . ?
C29 N105 C113 C41 -31.6(16) . . . . ?
C29 N105 C113 C31 -158.2(11) . . . . ?
C15 C144 C58 O66 177.5(11) . . . . ?
C15 C144 C58 C48 -0.7(16) . . . . ?
C15 C18 C40 C48 -1.2(19) . . . . ?
C20 C128 C59 C50 1(2) . . . . ?
C20 C128 C59 C29 -175.9(13) . . . . ?
C20 C152 C52 O68 -179.1(14) . . . . ?
C20 C152 C52 C50 3(2) . . . . ?
C26 C21 C154 C56 1.2(19) . . . . ?
C16 O107 C123 C79 -179.0(12) . . . . ?
C16 O107 C123 C26 3(2) . . . . ?
C32 C41 C158 C71 -1(2) . . . . ?
C32 C41 C113 N105 -66.4(14) . . . . ?
C32 C41 C113 C31 56.7(15) . . . . ?
C24 C148 C57 C126 -2.4(19) . . . . ?
C24 C134 C121 C126 0.3(18) . . . . ?
C38 C83 C146 C132 -2.6(17) . . . . ?
C38 C83 C146 C31 170.6(10) . . . . ?
C38 C130 C62 C132 0.8(18) . . . . ?
C46 O99 C48 C58 175.0(11) . . . . ?
C46 O99 C48 C40 -2.0(17) . . . . ?
C42 C138 C136 O109 -178.5(12) . . . . ?
C42 C138 C136 C150 3(2) . . . . ?
C44 C30 C71 C158 1(2) . . . . ?
C71 C30 C44 C32 2(2) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2503173'
loop_
_audit_author_name
_audit_author_address
'ye xia' 'South China University of Technology'
_audit_update_record             
;
2025-11-16 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_audit_creation_date             2025-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H29 Gd N4 O12 Zn'
_chemical_formula_sum            'C32 H29 Gd N4 O12 Zn'
_chemical_formula_weight         884.21
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'xy L2IGd'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0973(3)
_cell_length_b                   19.1846(4)
_cell_length_c                   17.4270(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.501(2)
_cell_angle_gamma                90
_cell_volume                     3365.42(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13324
_cell_measurement_temperature    180
_cell_measurement_theta_max      30.2080
_cell_measurement_theta_min      2.2460
_cell_oxdiff_angle_alpha         89.958(2)
_cell_oxdiff_angle_beta          94.476(2)
_cell_oxdiff_angle_gamma         89.935(2)
_cell_oxdiff_length_a            10.0997(2)
_cell_oxdiff_length_b            19.1824(5)
_cell_oxdiff_length_c            17.4243(5)
_cell_oxdiff_measurement_reflns_used 13324
_cell_oxdiff_volume              3365.42(15)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -36.00   0.50    0.50    --   -5.00 -57.00  60.00  116
  2  ω    -19.00  21.00   0.50    0.50    --   -5.00 -57.00  60.00   80
  3  ω    -35.00  -1.00   0.50    0.50    --    5.00  19.00  60.00   68
  4  ω     10.00  88.00   0.50    0.50    --    5.00  77.00-120.00  156
  5  ω     -4.00  35.00   0.50    0.50    --    5.00  38.00-180.00   78
  6  ω     52.00  92.00   0.50    0.50    --    5.00  38.00-180.00   80
  7  ω     36.00  61.00   0.50    0.50    --    5.00  19.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113014000
_diffrn_orient_matrix_UB_12      0.0223862000
_diffrn_orient_matrix_UB_13      -0.0312351000
_diffrn_orient_matrix_UB_21      -0.0134076000
_diffrn_orient_matrix_UB_22      -0.0279404000
_diffrn_orient_matrix_UB_23      -0.0260860000
_diffrn_orient_matrix_UB_31      -0.0682275000
_diffrn_orient_matrix_UB_32      0.0092446000
_diffrn_orient_matrix_UB_33      -0.0033380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7316
_reflns_number_total             8751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0126P)²+5.6206P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N00K-O1 \\sim N00K-O1A
 with sigma of 0.02
 N00F-C019 \\sim N00F-C0
 with sigma of 0.02
 N00G-C01D \\sim N00G-C1
 with sigma of 0.02
 C00J-C019 \\sim C00J-C0
 with sigma of 0.02
 C00L-C01D \\sim C00L-C1
 with sigma of 0.02
 C019-C01D \\sim C0-C1
 with sigma of 0.02
 N00F-C01D \\sim N00F-C1
 with sigma of 0.04
 N00G-C019 \\sim N00G-C0
 with sigma of 0.04
 C00J-C01D \\sim C00J-C1
 with sigma of 0.04
 C00L-C019 \\sim C00L-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C01C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C01D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C0)=Sof(H0)=1-FVAR(2)
 Sof(C019)=Sof(H019)=Sof(C01D)=Sof(H01M)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C019(H019), C01D(H01M), C1(H1), C0(H0)
5.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01J), C01B(H01K), C01C(H01L), C01E(H01N)
5.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_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
Gd01 Gd 0.77519(2) 0.51097(2) 0.22174(2) 0.03454(5) Uani 1 1 d . . . . .
Zn02 Zn 0.72427(4) 0.41944(2) 0.38095(2) 0.03170(8) Uani 1 1 d . . . . .
O003 O 0.8400(2) 0.41263(12) 0.29187(13) 0.0417(6) Uani 1 1 d . . . . .
O004 O 0.5321(2) 0.55731(12) 0.19961(13) 0.0422(5) Uani 1 1 d . . . . .
O005 O 0.6109(2) 0.46549(12) 0.29599(13) 0.0396(5) Uani 1 1 d . . . . .
O006 O 0.7989(3) 0.49785(12) 0.44427(13) 0.0447(6) Uani 1 1 d . . . . .
O007 O 0.7740(3) 0.63941(12) 0.19692(14) 0.0453(6) Uani 1 1 d . . . . .
O008 O 0.8410(3) 0.55944(13) 0.34053(13) 0.0513(7) Uani 1 1 d . . . . .
O009 O 0.9851(2) 0.44266(12) 0.18460(13) 0.0424(6) Uani 1 1 d . . . . .
O00A O 0.9644(2) 0.58862(13) 0.19751(14) 0.0459(6) Uani 1 1 d . . . . .
O00B O 0.7647(3) 0.52901(13) 0.08203(14) 0.0526(7) Uani 1 1 d . . . . .
O00C O 0.6860(3) 0.43179(14) 0.11901(17) 0.0582(7) Uani 1 1 d . . . . .
N00D N 0.8987(3) 0.64454(16) 0.19196(15) 0.0438(7) Uani 1 1 d . . . . .
O00E O 0.9514(3) 0.70078(14) 0.18166(16) 0.0655(8) Uani 1 1 d . . . . .
N00F N 0.7988(3) 0.32878(14) 0.42366(17) 0.0418(7) Uani 1 1 d D . . . .
N00G N 0.5610(3) 0.38580(14) 0.43038(16) 0.0383(6) Uani 1 1 d D . . . .
C00H C 0.9521(3) 0.37664(16) 0.29321(17) 0.0327(6) Uani 1 1 d . . . . .
C00I C 0.9912(3) 0.32480(16) 0.34773(18) 0.0337(7) Uani 1 1 d . . . . .
C00J C 0.7809(3) 0.24912(17) 0.53524(19) 0.0368(7) Uani 1 1 d D . . . .
N00K N 0.7145(4) 0.47016(17) 0.0639(2) 0.0607(9) Uani 1 1 d D . . . .
C00L C 0.4915(3) 0.30154(17) 0.53320(19) 0.0365(7) Uani 1 1 d D . . . .
C00M C 0.7915(3) 0.17920(18) 0.52023(19) 0.0398(8) Uani 1 1 d . . . . .
H00M H 0.7447 0.1600 0.4758 0.048 Uiso 1 1 calc R U . . .
C00N C 0.9077(3) 0.30028(17) 0.4062(2) 0.0404(8) Uani 1 1 d . . . . .
H00N H 0.9360 0.2596 0.4340 0.048 Uiso 1 1 calc R U . . .
C00O C 1.1138(3) 0.29184(17) 0.34270(19) 0.0395(7) Uani 1 1 d . . . . .
H00O H 1.1419 0.2579 0.3801 0.047 Uiso 1 1 calc R U . . .
C00P C 0.4049(3) 0.46346(17) 0.35980(19) 0.0360(7) Uani 1 1 d . . . . .
C00Q C 1.0352(3) 0.39096(17) 0.23384(18) 0.0371(7) Uani 1 1 d . . . . .
C00R C 0.4887(3) 0.48705(16) 0.30361(18) 0.0337(6) Uani 1 1 d . . . . .
C00S C 0.8431(4) 0.55119(19) 0.41194(19) 0.0420(8) Uani 1 1 d . . . . .
C00T C 0.4374(3) 0.53748(17) 0.24997(18) 0.0362(7) Uani 1 1 d . . . . .
C00U C 0.2761(3) 0.49126(19) 0.3599(2) 0.0442(8) Uani 1 1 d . . . . .
H00U H 0.2199 0.4760 0.3978 0.053 Uiso 1 1 calc R U . . .
C00V C 0.2298(4) 0.53989(19) 0.3068(2) 0.0458(8) Uani 1 1 d . . . . .
H00V H 0.1420 0.5575 0.3078 0.055 Uiso 1 1 calc R U . . .
C00X C 0.3111(4) 0.56365(18) 0.2511(2) 0.0441(8) Uani 1 1 d . . . . .
H00X H 0.2793 0.5975 0.2143 0.053 Uiso 1 1 calc R U . . .
C00Y C 1.1945(4) 0.3072(2) 0.2853(2) 0.0491(9) Uani 1 1 d . . . . .
H00Y H 1.2776 0.2842 0.2834 0.059 Uiso 1 1 calc R U . . .
C00Z C 0.4445(3) 0.4109(2) 0.4175(2) 0.0464(9) Uani 1 1 d . . . . .
H00Z H 0.3778 0.3939 0.4481 0.056 Uiso 1 1 calc R U . . .
C010 C 1.1538(4) 0.3567(2) 0.2296(2) 0.0476(9) Uani 1 1 d . . . . .
H010 H 1.2080 0.3666 0.1888 0.057 Uiso 1 1 calc R U . . .
C011 C 0.9030(5) 0.6068(2) 0.4631(2) 0.0601(11) Uani 1 1 d . . . . .
H01A H 0.8413 0.6192 0.5016 0.090 Uiso 1 1 calc R U . . .
H01B H 0.9208 0.6480 0.4323 0.090 Uiso 1 1 calc R U . . .
H01C H 0.9864 0.5899 0.4891 0.090 Uiso 1 1 calc R U . . .
C012 C 0.4906(4) 0.6107(2) 0.1446(2) 0.0602(11) Uani 1 1 d . . . . .
H01D H 0.4718 0.6538 0.1719 0.090 Uiso 1 1 calc R U . . .
H01E H 0.4103 0.5954 0.1140 0.090 Uiso 1 1 calc R U . . .
H01F H 0.5616 0.6192 0.1105 0.090 Uiso 1 1 calc R U . . .
C013 C 1.0603(4) 0.4569(2) 0.1182(2) 0.0552(10) Uani 1 1 d . . . . .
H01G H 1.0185 0.4955 0.0884 0.083 Uiso 1 1 calc R U . . .
H01H H 1.0612 0.4152 0.0858 0.083 Uiso 1 1 calc R U . . .
H01I H 1.1516 0.4697 0.1359 0.083 Uiso 1 1 calc R U . . .
C014 C 0.8465(4) 0.2752(2) 0.6001(2) 0.0581(11) Uani 1 1 d . . . . .
H014 H 0.8378 0.3233 0.6115 0.070 Uiso 1 1 calc R U . . .
C015 C 0.4132(4) 0.2492(2) 0.5019(3) 0.0586(11) Uani 1 1 d . . . . .
H015 H 0.4238 0.2342 0.4508 0.070 Uiso 1 1 calc R U . . .
C016 C 0.8697(4) 0.1362(2) 0.5692(3) 0.0627(13) Uani 1 1 d . . . . .
H016 H 0.8775 0.0879 0.5587 0.075 Uiso 1 1 calc R U . . .
C017 C 0.4750(4) 0.3228(2) 0.6073(3) 0.0607(11) Uani 1 1 d . . . . .
H017 H 0.5270 0.3598 0.6302 0.073 Uiso 1 1 calc R U . . .
C018 C 0.9228(5) 0.2351(4) 0.6484(2) 0.0779(17) Uani 1 1 d . . . . .
H018 H 0.9678 0.2553 0.6929 0.094 Uiso 1 1 calc R U . . .
C019 C 0.7013(5) 0.2885(2) 0.4684(3) 0.0283(12) Uani 0.692(10) 1 d D U P A 1
H019 H 0.6525 0.2541 0.4336 0.034 Uiso 0.692(10) 1 calc R U P A 1
C01A C 0.9367(4) 0.1660(4) 0.6345(3) 0.0757(16) Uani 1 1 d . U . . .
H01J H 0.9916 0.1380 0.6688 0.091 Uiso 1 1 calc R U . . .
C01B C 0.3202(5) 0.2180(2) 0.5427(4) 0.0817(17) Uani 1 1 d . . . . .
H01K H 0.2648 0.1828 0.5192 0.098 Uiso 1 1 calc R U . . .
C01C C 0.3061(5) 0.2362(4) 0.6145(4) 0.0908(19) Uani 1 1 d . U . . .
H01L H 0.2437 0.2120 0.6426 0.109 Uiso 1 1 calc R U . . .
C01D C 0.6012(4) 0.3420(3) 0.4978(3) 0.0311(12) Uani 0.692(10) 1 d D U P A 1
H01M H 0.6483 0.3717 0.5384 0.037 Uiso 0.692(10) 1 calc R U P A 1
C01E C 0.3784(6) 0.2884(4) 0.6490(3) 0.092(2) Uani 1 1 d . . . . .
H01N H 0.3649 0.3018 0.7003 0.111 Uiso 1 1 calc R U . . .
O1 O 0.708(4) 0.4517(5) -0.0044(5) 0.081(5) Uani 0.77(7) 1 d D . P B 1
O1A O 0.644(7) 0.454(2) 0.006(2) 0.077(9) Uani 0.23(7) 1 d D . P B 2
C1 C 0.5905(9) 0.3117(6) 0.4678(6) 0.029(3) Uani 0.308(10) 1 d D . P A 2
H1 H 0.5784 0.2740 0.4283 0.034 Uiso 0.308(10) 1 calc R U P A 2
C0 C 0.7373(9) 0.3168(5) 0.4997(6) 0.029(3) Uani 0.308(10) 1 d D . P A 2
H0 H 0.7532 0.3568 0.5361 0.035 Uiso 0.308(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd01 Zn02 3.3570(4) . ?
Gd01 O003 2.314(2) . ?
Gd01 O004 2.610(2) . ?
Gd01 O005 2.350(2) . ?
Gd01 O007 2.502(2) . ?
Gd01 O008 2.319(2) . ?
Gd01 O009 2.616(2) . ?
Gd01 O00A 2.485(2) . ?
Gd01 O00B 2.453(2) . ?
Gd01 O00C 2.464(3) . ?
Gd01 N00D 2.915(3) . ?
Gd01 N00K 2.880(3) . ?
Zn02 O003 2.019(2) . ?
Zn02 O005 2.004(2) . ?
Zn02 O006 1.979(2) . ?
Zn02 N00F 2.014(3) . ?
Zn02 N00G 2.025(3) . ?
O003 C00H 1.325(4) . ?
O004 C00T 1.400(4) . ?
O004 C012 1.443(4) . ?
O005 C00R 1.319(4) . ?
O006 C00S 1.266(4) . ?
O007 N00D 1.273(4) . ?
O008 C00S 1.253(4) . ?
O009 C00Q 1.381(4) . ?
O009 C013 1.458(4) . ?
O00A N00D 1.261(4) . ?
O00B N00K 1.267(4) . ?
O00C N00K 1.262(4) . ?
N00D O00E 1.222(4) . ?
N00F C00N 1.286(4) . ?
N00F C019 1.514(5) . ?
N00F C0 1.525(8) . ?
N00G C00Z 1.275(4) . ?
N00G C01D 1.475(5) . ?
N00G C1 1.582(10) . ?
C00H C00I 1.410(4) . ?
C00H C00Q 1.409(4) . ?
C00I C00N 1.451(4) . ?
C00I C00O 1.398(4) . ?
C00J C00M 1.372(5) . ?
C00J C014 1.360(5) . ?
C00J C019 1.559(6) . ?
C00J C0 1.490(9) . ?
N00K O1 1.238(8) . ?
N00K O1A 1.232(16) . ?
C00L C015 1.366(5) . ?
C00L C017 1.378(5) . ?
C00L C01D 1.522(5) . ?
C00L C1 1.586(9) . ?
C00M H00M 0.9500 . ?
C00M C016 1.388(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.371(5) . ?
C00P C00R 1.417(4) . ?
C00P C00U 1.405(5) . ?
C00P C00Z 1.457(5) . ?
C00Q C010 1.373(5) . ?
C00R C00T 1.415(4) . ?
C00S C011 1.488(5) . ?
C00T C00X 1.373(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.371(5) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.396(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.397(5) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H014 0.9500 . ?
C014 C018 1.338(7) . ?
C015 H015 0.9500 . ?
C015 C01B 1.360(6) . ?
C016 H016 0.9500 . ?
C016 C01A 1.398(7) . ?
C017 H017 0.9500 . ?
C017 C01E 1.424(8) . ?
C018 H018 0.9500 . ?
C018 C01A 1.357(8) . ?
C019 H019 1.0000 . ?
C019 C01D 1.555(7) . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9500 . ?
C01B C01C 1.316(8) . ?
C01C H01L 0.9500 . ?
C01C C01E 1.353(9) . ?
C01D H01M 1.0000 . ?
C01E H01N 0.9500 . ?
C1 H1 1.0000 . ?
C1 C0 1.544(12) . ?
C0 H0 1.0000 . ?

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
O003 Gd01 Zn02 36.14(5) . . ?
O003 Gd01 O004 125.40(7) . . ?
O003 Gd01 O005 65.74(8) . . ?
O003 Gd01 O007 153.08(9) . . ?
O003 Gd01 O008 78.82(9) . . ?
O003 Gd01 O009 61.40(7) . . ?
O003 Gd01 O00A 112.90(8) . . ?
O003 Gd01 O00B 128.87(8) . . ?
O003 Gd01 O00C 87.32(9) . . ?
O003 Gd01 N00D 134.71(9) . . ?
O003 Gd01 N00K 108.25(9) . . ?
O004 Gd01 Zn02 95.57(5) . . ?
O004 Gd01 O009 154.78(8) . . ?
O004 Gd01 N00D 94.87(8) . . ?
O004 Gd01 N00K 79.88(10) . . ?
O005 Gd01 Zn02 35.93(5) . . ?
O005 Gd01 O004 60.78(7) . . ?
O005 Gd01 O007 117.83(8) . . ?
O005 Gd01 O009 124.80(7) . . ?
O005 Gd01 O00A 154.34(8) . . ?
O005 Gd01 O00B 128.41(9) . . ?
O005 Gd01 O00C 86.43(9) . . ?
O005 Gd01 N00D 139.02(9) . . ?
O005 Gd01 N00K 108.58(10) . . ?
O007 Gd01 Zn02 131.23(6) . . ?
O007 Gd01 O004 69.34(8) . . ?
O007 Gd01 O009 116.34(8) . . ?
O007 Gd01 N00D 25.77(9) . . ?
O007 Gd01 N00K 96.02(9) . . ?
O008 Gd01 Zn02 61.55(6) . . ?
O008 Gd01 O004 101.27(9) . . ?
O008 Gd01 O005 79.77(9) . . ?
O008 Gd01 O007 75.90(8) . . ?
O008 Gd01 O009 103.94(9) . . ?
O008 Gd01 O00A 74.99(8) . . ?
O008 Gd01 O00B 144.75(8) . . ?
O008 Gd01 O00C 163.50(9) . . ?
O008 Gd01 N00D 73.13(8) . . ?
O008 Gd01 N00K 170.62(9) . . ?
O009 Gd01 Zn02 97.01(5) . . ?
O009 Gd01 N00D 91.71(9) . . ?
O009 Gd01 N00K 75.13(10) . . ?
O00A Gd01 Zn02 128.58(6) . . ?
O00A Gd01 O004 119.82(8) . . ?
O00A Gd01 O007 51.21(9) . . ?
O00A Gd01 O009 67.01(8) . . ?
O00A Gd01 N00D 25.45(9) . . ?
O00A Gd01 N00K 96.28(10) . . ?
O00B Gd01 Zn02 153.71(6) . . ?
O00B Gd01 O004 80.70(9) . . ?
O00B Gd01 O007 71.95(8) . . ?
O00B Gd01 O009 78.35(9) . . ?
O00B Gd01 O00A 73.79(9) . . ?
O00B Gd01 O00C 51.75(9) . . ?
O00B Gd01 N00D 71.64(8) . . ?
O00B Gd01 N00K 25.95(9) . . ?
O00C Gd01 Zn02 101.95(7) . . ?
O00C Gd01 O004 79.45(9) . . ?
O00C Gd01 O007 119.02(9) . . ?
O00C Gd01 O009 76.61(9) . . ?
O00C Gd01 O00A 119.22(9) . . ?
O00C Gd01 N00D 123.35(8) . . ?
O00C Gd01 N00K 25.84(9) . . ?
N00D Gd01 Zn02 134.63(5) . . ?
N00K Gd01 Zn02 127.77(7) . . ?
N00K Gd01 N00D 97.52(9) . . ?
O003 Zn02 Gd01 42.53(6) . . ?
O003 Zn02 N00G 147.79(11) . . ?
O005 Zn02 Gd01 43.48(6) . . ?
O005 Zn02 O003 77.99(9) . . ?
O005 Zn02 N00F 145.97(12) . . ?
O005 Zn02 N00G 91.03(10) . . ?
O006 Zn02 Gd01 89.25(7) . . ?
O006 Zn02 O003 105.06(10) . . ?
O006 Zn02 O005 104.31(10) . . ?
O006 Zn02 N00F 109.60(12) . . ?
O006 Zn02 N00G 106.98(11) . . ?
N00F Zn02 Gd01 132.86(8) . . ?
N00F Zn02 O003 90.37(10) . . ?
N00F Zn02 N00G 81.98(11) . . ?
N00G Zn02 Gd01 134.50(8) . . ?
Zn02 O003 Gd01 101.33(9) . . ?
C00H O003 Gd01 129.80(18) . . ?
C00H O003 Zn02 124.44(19) . . ?
C00T O004 Gd01 119.68(18) . . ?
C00T O004 C012 115.6(3) . . ?
C012 O004 Gd01 124.1(2) . . ?
Zn02 O005 Gd01 100.59(9) . . ?
C00R O005 Gd01 130.23(19) . . ?
C00R O005 Zn02 123.3(2) . . ?
C00S O006 Zn02 119.9(2) . . ?
N00D O007 Gd01 95.54(19) . . ?
C00S O008 Gd01 144.8(2) . . ?
C00Q O009 Gd01 118.04(17) . . ?
C00Q O009 C013 116.1(3) . . ?
C013 O009 Gd01 125.8(2) . . ?
N00D O00A Gd01 96.68(19) . . ?
N00K O00B Gd01 96.2(2) . . ?
N00K O00C Gd01 95.8(2) . . ?
O007 N00D Gd01 58.68(16) . . ?
O00A N00D Gd01 57.87(16) . . ?
O00A N00D O007 116.5(3) . . ?
O00E N00D Gd01 178.2(2) . . ?
O00E N00D O007 121.5(3) . . ?
O00E N00D O00A 122.0(3) . . ?
C00N N00F Zn02 125.5(2) . . ?
C00N N00F C019 120.5(3) . . ?
C00N N00F C0 123.8(4) . . ?
C019 N00F Zn02 113.1(2) . . ?
C0 N00F Zn02 106.6(4) . . ?
C00Z N00G Zn02 125.1(2) . . ?
C00Z N00G C01D 123.3(3) . . ?
C00Z N00G C1 123.7(4) . . ?
C01D N00G Zn02 109.7(2) . . ?
C1 N00G Zn02 109.2(3) . . ?
O003 C00H C00I 125.0(3) . . ?
O003 C00H C00Q 116.3(3) . . ?
C00Q C00H C00I 118.7(3) . . ?
C00H C00I C00N 123.7(3) . . ?
C00O C00I C00H 118.6(3) . . ?
C00O C00I C00N 117.6(3) . . ?
C00M C00J C019 112.0(3) . . ?
C00M C00J C0 142.9(5) . . ?
C014 C00J C00M 118.6(4) . . ?
C014 C00J C019 129.2(4) . . ?
C014 C00J C0 97.7(5) . . ?
O00B N00K Gd01 57.87(17) . . ?
O00C N00K Gd01 58.32(18) . . ?
O00C N00K O00B 116.1(3) . . ?
O1 N00K Gd01 170.8(17) . . ?
O1 N00K O00B 119.1(10) . . ?
O1 N00K O00C 124.5(9) . . ?
O1A N00K Gd01 157(4) . . ?
O1A N00K O00B 129.0(17) . . ?
O1A N00K O00C 109(2) . . ?
C015 C00L C017 118.9(3) . . ?
C015 C00L C01D 129.1(4) . . ?
C015 C00L C1 100.5(5) . . ?
C017 C00L C01D 112.0(4) . . ?
C017 C00L C1 140.1(5) . . ?
C00J C00M H00M 119.6 . . ?
C00J C00M C016 120.8(4) . . ?
C016 C00M H00M 119.6 . . ?
N00F C00N C00I 125.7(3) . . ?
N00F C00N H00N 117.2 . . ?
C00I C00N H00N 117.2 . . ?
C00I C00O H00O 119.0 . . ?
C00Y C00O C00I 121.9(3) . . ?
C00Y C00O H00O 119.0 . . ?
C00R C00P C00Z 123.4(3) . . ?
C00U C00P C00R 118.8(3) . . ?
C00U C00P C00Z 117.7(3) . . ?
O009 C00Q C00H 112.7(3) . . ?
C010 C00Q O009 126.1(3) . . ?
C010 C00Q C00H 121.2(3) . . ?
O005 C00R C00P 125.7(3) . . ?
O005 C00R C00T 116.4(3) . . ?
C00T C00R C00P 117.9(3) . . ?
O006 C00S C011 117.0(3) . . ?
O008 C00S O006 124.4(3) . . ?
O008 C00S C011 118.6(3) . . ?
O004 C00T C00R 111.6(3) . . ?
C00X C00T O004 126.2(3) . . ?
C00X C00T C00R 122.2(3) . . ?
C00P C00U H00U 119.2 . . ?
C00V C00U C00P 121.6(3) . . ?
C00V C00U H00U 119.2 . . ?
C00U C00V H00V 119.9 . . ?
C00U C00V C00X 120.3(3) . . ?
C00X C00V H00V 119.9 . . ?
C00T C00X C00V 119.2(3) . . ?
C00T C00X H00X 120.4 . . ?
C00V C00X H00X 120.4 . . ?
C00O C00Y H00Y 120.2 . . ?
C00O C00Y C010 119.5(3) . . ?
C010 C00Y H00Y 120.2 . . ?
N00G C00Z C00P 125.7(3) . . ?
N00G C00Z H00Z 117.2 . . ?
C00P C00Z H00Z 117.2 . . ?
C00Q C010 C00Y 119.9(3) . . ?
C00Q C010 H010 120.0 . . ?
C00Y C010 H010 120.0 . . ?
C00S C011 H01A 109.5 . . ?
C00S C011 H01B 109.5 . . ?
C00S C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
O004 C012 H01D 109.5 . . ?
O004 C012 H01E 109.5 . . ?
O004 C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
O009 C013 H01G 109.5 . . ?
O009 C013 H01H 109.5 . . ?
O009 C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00J C014 H014 119.0 . . ?
C018 C014 C00J 122.0(4) . . ?
C018 C014 H014 119.0 . . ?
C00L C015 H015 119.5 . . ?
C01B C015 C00L 121.1(4) . . ?
C01B C015 H015 119.5 . . ?
C00M C016 H016 120.9 . . ?
C00M C016 C01A 118.2(4) . . ?
C01A C016 H016 120.9 . . ?
C00L C017 H017 120.7 . . ?
C00L C017 C01E 118.6(4) . . ?
C01E C017 H017 120.7 . . ?
C014 C018 H018 119.6 . . ?
C014 C018 C01A 120.8(4) . . ?
C01A C018 H018 119.6 . . ?
N00F C019 C00J 108.3(3) . . ?
N00F C019 H019 109.5 . . ?
N00F C019 C01D 107.4(3) . . ?
C00J C019 H019 109.5 . . ?
C01D C019 C00J 112.6(4) . . ?
C01D C019 H019 109.5 . . ?
C016 C01A H01J 120.2 . . ?
C018 C01A C016 119.6(4) . . ?
C018 C01A H01J 120.2 . . ?
C015 C01B H01K 119.6 . . ?
C01C C01B C015 120.8(5) . . ?
C01C C01B H01K 119.6 . . ?
C01B C01C H01L 119.2 . . ?
C01B C01C C01E 121.6(5) . . ?
C01E C01C H01L 119.2 . . ?
N00G C01D C00L 116.7(4) . . ?
N00G C01D C019 105.0(4) . . ?
N00G C01D H01M 108.9 . . ?
C00L C01D C019 108.1(4) . . ?
C00L C01D H01M 108.9 . . ?
C019 C01D H01M 108.9 . . ?
C017 C01E H01N 120.5 . . ?
C01C C01E C017 118.9(4) . . ?
C01C C01E H01N 120.5 . . ?
N00G C1 C00L 107.3(6) . . ?
N00G C1 H1 110.9 . . ?
C00L C1 H1 110.9 . . ?
C0 C1 N00G 103.7(7) . . ?
C0 C1 C00L 113.0(7) . . ?
C0 C1 H1 110.9 . . ?
N00F C0 C1 98.1(7) . . ?
N00F C0 H0 112.2 . . ?
C00J C0 N00F 111.4(6) . . ?
C00J C0 C1 109.8(8) . . ?
C00J C0 H0 112.2 . . ?
C1 C0 H0 112.2 . . ?

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
Gd01 O003 C00H C00I 168.3(2) . . . . ?
Gd01 O003 C00H C00Q -13.5(4) . . . . ?
Gd01 O004 C00T C00R -6.1(3) . . . . ?
Gd01 O004 C00T C00X 172.0(3) . . . . ?
Gd01 O005 C00R C00P -168.3(2) . . . . ?
Gd01 O005 C00R C00T 12.5(4) . . . . ?
Gd01 O007 N00D O00A 2.7(3) . . . . ?
Gd01 O007 N00D O00E -177.9(3) . . . . ?
Gd01 O008 C00S O006 2.2(7) . . . . ?
Gd01 O008 C00S C011 -178.8(3) . . . . ?
Gd01 O009 C00Q C00H 8.0(4) . . . . ?
Gd01 O009 C00Q C010 -170.3(3) . . . . ?
Gd01 O00A N00D O007 -2.8(3) . . . . ?
Gd01 O00A N00D O00E 177.9(3) . . . . ?
Gd01 O00B N00K O00C 3.6(4) . . . . ?
Gd01 O00B N00K O1 -170.0(17) . . . . ?
Gd01 O00B N00K O1A 153(5) . . . . ?
Gd01 O00C N00K O00B -3.6(4) . . . . ?
Gd01 O00C N00K O1 170(2) . . . . ?
Gd01 O00C N00K O1A -159(4) . . . . ?
Zn02 O003 C00H C00I 16.4(4) . . . . ?
Zn02 O003 C00H C00Q -165.3(2) . . . . ?
Zn02 O005 C00R C00P -20.9(4) . . . . ?
Zn02 O005 C00R C00T 160.0(2) . . . . ?
Zn02 O006 C00S O008 1.6(5) . . . . ?
Zn02 O006 C00S C011 -177.4(3) . . . . ?
Zn02 N00F C00N C00I -5.7(6) . . . . ?
Zn02 N00F C019 C00J -146.4(3) . . . . ?
Zn02 N00F C019 C01D -24.6(5) . . . . ?
Zn02 N00F C0 C00J 177.5(5) . . . . ?
Zn02 N00F C0 C1 62.4(8) . . . . ?
Zn02 N00G C00Z C00P 6.3(6) . . . . ?
Zn02 N00G C01D C00L -169.2(3) . . . . ?
Zn02 N00G C01D C019 -49.6(4) . . . . ?
Zn02 N00G C1 C00L 156.6(4) . . . . ?
Zn02 N00G C1 C0 36.8(8) . . . . ?
O003 C00H C00I C00N 5.1(5) . . . . ?
O003 C00H C00I C00O -179.0(3) . . . . ?
O003 C00H C00Q O009 1.6(4) . . . . ?
O003 C00H C00Q C010 -180.0(3) . . . . ?
O004 C00T C00X C00V -178.0(3) . . . . ?
O005 C00R C00T O004 -2.5(4) . . . . ?
O005 C00R C00T C00X 179.3(3) . . . . ?
O009 C00Q C010 C00Y 177.5(3) . . . . ?
N00F C019 C01D N00G 47.0(5) . . . . ?
N00F C019 C01D C00L 172.3(3) . . . . ?
N00G C1 C0 N00F -62.1(9) . . . . ?
N00G C1 C0 C00J -178.4(6) . . . . ?
C00H C00I C00N N00F -11.2(6) . . . . ?
C00H C00I C00O C00Y -1.8(5) . . . . ?
C00H C00Q C010 C00Y -0.7(6) . . . . ?
C00I C00H C00Q O009 180.0(3) . . . . ?
C00I C00H C00Q C010 -1.6(5) . . . . ?
C00I C00O C00Y C010 -0.4(6) . . . . ?
C00J C00M C016 C01A 0.4(5) . . . . ?
C00J C014 C018 C01A -0.7(6) . . . . ?
C00J C019 C01D N00G 166.2(3) . . . . ?
C00J C019 C01D C00L -68.6(5) . . . . ?
C00L C015 C01B C01C -2.1(8) . . . . ?
C00L C017 C01E C01C -0.2(7) . . . . ?
C00L C1 C0 N00F -177.9(6) . . . . ?
C00L C1 C0 C00J 65.8(11) . . . . ?
C00M C00J C014 C018 1.6(5) . . . . ?
C00M C00J C019 N00F -104.4(4) . . . . ?
C00M C00J C019 C01D 137.0(4) . . . . ?
C00M C00J C0 N00F -51.2(11) . . . . ?
C00M C00J C0 C1 56.4(10) . . . . ?
C00M C016 C01A C018 0.5(6) . . . . ?
C00N N00F C019 C00J 43.9(5) . . . . ?
C00N N00F C019 C01D 165.8(4) . . . . ?
C00N N00F C0 C00J -24.2(10) . . . . ?
C00N N00F C0 C1 -139.3(6) . . . . ?
C00N C00I C00O C00Y 174.3(3) . . . . ?
C00O C00I C00N N00F 172.9(4) . . . . ?
C00O C00Y C010 C00Q 1.7(6) . . . . ?
C00P C00R C00T O004 178.2(3) . . . . ?
C00P C00R C00T C00X 0.1(5) . . . . ?
C00P C00U C00V C00X -0.6(6) . . . . ?
C00Q C00H C00I C00N -173.1(3) . . . . ?
C00Q C00H C00I C00O 2.8(5) . . . . ?
C00R C00P C00U C00V 0.6(5) . . . . ?
C00R C00P C00Z N00G 8.3(6) . . . . ?
C00R C00T C00X C00V -0.1(5) . . . . ?
C00U C00P C00R O005 -179.5(3) . . . . ?
C00U C00P C00R C00T -0.3(5) . . . . ?
C00U C00P C00Z N00G -172.4(4) . . . . ?
C00U C00V C00X C00T 0.3(5) . . . . ?
C00Z N00G C01D C00L 25.7(6) . . . . ?
C00Z N00G C01D C019 145.3(4) . . . . ?
C00Z N00G C1 C00L -39.1(9) . . . . ?
C00Z N00G C1 C0 -158.9(6) . . . . ?
C00Z C00P C00R O005 -0.2(5) . . . . ?
C00Z C00P C00R C00T 179.0(3) . . . . ?
C00Z C00P C00U C00V -178.7(3) . . . . ?
C012 O004 C00T C00R -177.6(3) . . . . ?
C012 O004 C00T C00X 0.5(5) . . . . ?
C013 O009 C00Q C00H -175.5(3) . . . . ?
C013 O009 C00Q C010 6.1(5) . . . . ?
C014 C00J C00M C016 -1.4(5) . . . . ?
C014 C00J C019 N00F 70.0(5) . . . . ?
C014 C00J C019 C01D -48.6(6) . . . . ?
C014 C00J C0 N00F 116.7(7) . . . . ?
C014 C00J C0 C1 -135.8(7) . . . . ?
C014 C018 C01A C016 -0.4(6) . . . . ?
C015 C00L C017 C01E 1.2(6) . . . . ?
C015 C00L C01D N00G 64.6(6) . . . . ?
C015 C00L C01D C019 -53.3(6) . . . . ?
C015 C00L C1 N00G 112.4(6) . . . . ?
C015 C00L C1 C0 -134.0(8) . . . . ?
C015 C01B C01C C01E 3.2(9) . . . . ?
C017 C00L C015 C01B -0.1(6) . . . . ?
C017 C00L C01D N00G -116.0(5) . . . . ?
C017 C00L C01D C019 126.0(4) . . . . ?
C017 C00L C1 N00G -76.7(8) . . . . ?
C017 C00L C1 C0 37.0(12) . . . . ?
C019 N00F C00N C00I 162.6(4) . . . . ?
C019 N00F C0 C00J 70.4(8) . . . . ?
C019 N00F C0 C1 -44.7(7) . . . . ?
C019 C00J C00M C016 173.6(3) . . . . ?
C019 C00J C014 C018 -172.5(4) . . . . ?
C019 C00J C0 N00F -66.9(7) . . . . ?
C019 C00J C0 C1 40.6(7) . . . . ?
C01B C01C C01E C017 -2.1(8) . . . . ?
C01D N00G C00Z C00P 169.1(4) . . . . ?
C01D N00G C1 C00L 60.2(7) . . . . ?
C01D N00G C1 C0 -59.6(8) . . . . ?
C01D C00L C015 C01B 179.2(4) . . . . ?
C01D C00L C017 C01E -178.2(4) . . . . ?
C01D C00L C1 N00G -58.1(7) . . . . ?
C01D C00L C1 C0 55.5(9) . . . . ?
C1 N00G C00Z C00P -155.5(6) . . . . ?
C1 N00G C01D C00L -75.0(8) . . . . ?
C1 N00G C01D C019 44.6(7) . . . . ?
C1 C00L C015 C01B 173.2(5) . . . . ?
C1 C00L C017 C01E -168.6(6) . . . . ?
C1 C00L C01D N00G 76.7(8) . . . . ?
C1 C00L C01D C019 -41.2(7) . . . . ?
C0 N00F C00N C00I -159.8(6) . . . . ?
C0 N00F C019 C00J -62.0(7) . . . . ?
C0 N00F C019 C01D 59.8(7) . . . . ?
C0 C00J C00M C016 164.8(7) . . . . ?
C0 C00J C014 C018 -170.1(5) . . . . ?
C0 C00J C019 N00F 65.4(7) . . . . ?
C0 C00J C019 C01D -53.2(7) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.078
_oxdiff_exptl_absorpt_empirical_full_min 0.915
