# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_szg291
_database_code_depnum_ccdc_archive 'CCDC 2343224'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 Eu N4 O11, C3 H7 N O'
_chemical_formula_sum            'C36 H34 Eu N5 O12'
_chemical_formula_weight         880.64
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT420_szg291              
;
PROBLEM: D-H Bond Without Acceptor O12 --H12A . Please Check
RESPONSE: No suitable h.bond acceptor exsist in the title compound.
;
# end Validation Reply Form

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9021(7)
_cell_length_b                   12.5315(8)
_cell_length_c                   14.4609(10)
_cell_angle_alpha                88.9970(10)
_cell_angle_beta                 75.3580(10)
_cell_angle_gamma                66.8780(10)
_cell_volume                     1750.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.522
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0462 before and 0.0294 after correction. The Ratio of minimum to maximum transmission is 0.9172. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_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    1.671
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10647
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6206
_reflns_number_total             7449
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.018
_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)+(0.0343P)²+0.4841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N2(H2), C31(H31), C30(H30), C16(H16), C6(H6), C13(H13),
 C1(H1), C21(H21), C9(H9), C29(H29), C8(H8), C22(H22), C20(H20), C23(H23),
 C7(H7), C28(H28), C14(H14), C34(H34)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C)
;
_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
Eu1 Eu 0.46536(2) 0.24109(2) 0.04895(2) 0.02388(6) Uani 1 1 d . . . . .
O4 O -0.3268(3) 1.2599(3) 0.9595(2) 0.0491(8) Uani 1 1 d . . . . .
O8 O 0.7315(3) 1.1417(2) 0.4790(2) 0.0417(7) Uani 1 1 d . . . . .
O7 O 0.3732(3) 1.1233(2) 0.73617(19) 0.0339(6) Uani 1 1 d . . . . .
O10 O 0.3276(3) 0.3774(3) -0.0358(2) 0.0509(8) Uani 1 1 d . . . . .
O3 O -0.3100(3) 1.0840(2) 0.99418(19) 0.0339(6) Uani 1 1 d . . . . .
O5 O 1.2446(3) 1.2642(2) 0.1597(2) 0.0446(8) Uani 1 1 d . . . . .
O6 O 1.4157(3) 1.0912(2) 0.13926(18) 0.0316(6) Uani 1 1 d . . . . .
O9 O 0.7814(3) 0.6245(3) 0.3979(2) 0.0565(10) Uani 1 1 d . . . . .
O1 O 0.4255(3) 0.4229(2) 0.1279(2) 0.0426(7) Uani 1 1 d . . . . .
O12 O 0.4366(3) 0.1383(2) -0.0783(2) 0.0478(8) Uani 1 1 d . . . . .
H12A H 0.356082 0.134708 -0.062004 0.072 Uiso 1 1 d GR . . . .
H12B H 0.494191 0.065766 -0.085512 0.072 Uiso 1 1 d GR . . . .
O2 O 0.5488(3) 0.2677(2) 0.1885(2) 0.0363(7) Uani 1 1 d . . . . .
N4 N 0.9256(3) 0.9797(3) 0.4142(2) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.961120 0.905020 0.413680 0.032 Uiso 1 1 calc R . . . .
N3 N 0.3163(3) 0.9668(3) 0.7545(2) 0.0288(7) Uani 1 1 d . . . . .
H3 H 0.352923 0.891925 0.745504 0.035 Uiso 1 1 calc R . . . .
N2 N 0.5486(3) 0.6858(3) 0.4432(2) 0.0331(8) Uani 1 1 d . . . . .
H2 H 0.473675 0.731811 0.483411 0.040 Uiso 1 1 calc R . . . .
N1 N 0.1785(4) 0.5304(3) -0.0875(3) 0.0481(10) Uani 1 1 d . . . . .
C31 C 1.2336(4) 0.9941(3) 0.2500(3) 0.0276(8) Uani 1 1 d . . . . .
H31 H 1.321554 0.941927 0.216507 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5228(3) 0.9533(3) 0.6319(2) 0.0219(7) Uani 1 1 d . . . . .
C30 C 1.0642(4) 1.1885(3) 0.2942(3) 0.0358(10) Uani 1 1 d . . . . .
H30 H 1.037290 1.268165 0.289491 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6090(4) 1.0084(3) 0.5918(2) 0.0236(8) Uani 1 1 d . . . . .
H16 H 0.593385 1.080024 0.620597 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7184(4) 0.9600(3) 0.5098(3) 0.0236(8) Uani 1 1 d . . . . .
C5 C 0.5119(4) 0.4558(3) 0.2546(3) 0.0300(9) Uani 1 1 d . . . . .
C10 C 0.5393(4) 0.6052(3) 0.3797(3) 0.0307(9) Uani 1 1 d . . . . .
C6 C 0.5947(4) 0.4122(3) 0.3158(3) 0.0378(10) Uani 1 1 d . . . . .
H6 H 0.640953 0.331998 0.315312 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5440(4) 0.8478(3) 0.5857(3) 0.0247(8) Uani 1 1 d . . . . .
H13 H 0.485751 0.810347 0.610428 0.030 Uiso 1 1 calc R . . . .
C1 C 0.2717(5) 0.4840(4) -0.0418(3) 0.0441(11) Uani 1 1 d . . . . .
H1 H 0.298450 0.532991 -0.011802 0.053 Uiso 1 1 calc R . . . .
C27 C 1.0122(4) 1.0299(3) 0.3595(3) 0.0259(8) Uani 1 1 d . . . . .
C21 C 0.1160(4) 0.9421(3) 0.8480(3) 0.0292(9) Uani 1 1 d . . . . .
H21 H 0.168901 0.862190 0.840475 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6103(5) 0.4859(4) 0.3784(3) 0.0402(10) Uani 1 1 d . . . . .
H9 H 0.667472 0.455641 0.418769 0.048 Uiso 1 1 calc R . . . .
C29 C 0.9735(4) 1.1494(3) 0.3533(3) 0.0339(9) Uani 1 1 d . . . . .
H29 H 0.887235 1.202055 0.388898 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3991(4) 1.0214(3) 0.7134(2) 0.0228(8) Uani 1 1 d . . . . .
C4 C 0.4938(4) 0.3781(3) 0.1868(3) 0.0308(9) Uani 1 1 d . . . . .
C8 C 0.4562(5) 0.6493(4) 0.3192(4) 0.0491(13) Uani 1 1 d . . . . .
H8 H 0.408281 0.729471 0.320852 0.059 Uiso 1 1 calc R . . . .
C22 C -0.0228(4) 0.9845(3) 0.8969(3) 0.0300(9) Uani 1 1 d . . . . .
H22 H -0.062307 0.933339 0.922860 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1168(7) 0.6546(4) -0.0953(4) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.019995 0.684966 -0.062569 0.125 Uiso 1 1 calc GR . . . .
H3B H 0.128270 0.668820 -0.161736 0.125 Uiso 1 1 calc GR . . . .
H3C H 0.161439 0.692475 -0.066687 0.125 Uiso 1 1 calc GR . . . .
C11 C 0.6686(4) 0.6939(3) 0.4439(3) 0.0345(9) Uani 1 1 d . . . . .
C20 C 0.0978(4) 1.1370(3) 0.8221(3) 0.0383(10) Uani 1 1 d . . . . .
H20 H 0.137744 1.188704 0.798421 0.046 Uiso 1 1 calc R . . . .
C23 C -0.0418(4) 1.1782(4) 0.8698(3) 0.0376(10) Uani 1 1 d . . . . .
H23 H -0.095039 1.257966 0.876544 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7929(4) 1.0352(3) 0.4673(3) 0.0276(8) Uani 1 1 d . . . . .
C7 C 0.4431(5) 0.5759(4) 0.2560(3) 0.0456(12) Uani 1 1 d . . . . .
H7 H 0.388119 0.606648 0.214226 0.055 Uiso 1 1 calc R . . . .
C19 C 0.1775(4) 1.0175(3) 0.8100(3) 0.0266(8) Uani 1 1 d . . . . .
C28 C 1.1440(4) 0.9530(3) 0.3074(3) 0.0276(8) Uani 1 1 d . . . . .
H28 H 1.171122 0.873252 0.311704 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6516(4) 0.7987(3) 0.5029(3) 0.0269(8) Uani 1 1 d . . . . .
C24 C -0.1038(4) 1.1043(3) 0.9074(3) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.1345(7) 0.4580(6) -0.1383(5) 0.091(2) Uani 1 1 d . . . . .
H2A H 0.180789 0.448320 -0.205540 0.136 Uiso 1 1 calc GR . . . .
H2B H 0.036261 0.495055 -0.129456 0.136 Uiso 1 1 calc GR . . . .
H2C H 0.157669 0.383157 -0.113452 0.136 Uiso 1 1 calc GR . . . .
C32 C 1.1949(4) 1.1127(3) 0.2413(3) 0.0262(8) Uani 1 1 d . . . . .
C25 C -0.2533(4) 1.1496(4) 0.9561(3) 0.0318(9) Uani 1 1 d . . . . .
C14 C 0.7407(4) 0.8536(3) 0.4668(3) 0.0272(8) Uani 1 1 d . . . . .
H14 H 0.815600 0.818564 0.413534 0.033 Uiso 1 1 calc R . . . .
C33 C 1.2896(4) 1.1579(3) 0.1767(3) 0.0300(9) Uani 1 1 d . . . . .
O11 O 1.0766(4) 0.7349(4) 0.3933(5) 0.133(2) Uani 1 1 d . . . . .
N5 N 1.1260(5) 0.5488(4) 0.3612(3) 0.0635(12) Uani 1 1 d . . . . .
C34 C 1.1131(7) 0.6354(7) 0.4153(6) 0.108(3) Uani 1 1 d . . . . .
H34 H 1.132887 0.620847 0.474278 0.130 Uiso 1 1 calc R . . . .
C36 C 1.1582(11) 0.4319(6) 0.3809(6) 0.159(4) Uani 1 1 d . . . . .
H36A H 1.193210 0.418049 0.436560 0.239 Uiso 1 1 calc GR . . . .
H36B H 1.227064 0.381381 0.326921 0.239 Uiso 1 1 calc GR . . . .
H36C H 1.076263 0.416435 0.392706 0.239 Uiso 1 1 calc GR . . . .
C35 C 1.0922(7) 0.5722(8) 0.2703(5) 0.128(3) Uani 1 1 d . . . . .
H35A H 1.059901 0.654422 0.263969 0.193 Uiso 1 1 calc GR . . . .
H35B H 1.021009 0.546242 0.267808 0.193 Uiso 1 1 calc GR . . . .
H35C H 1.173157 0.531510 0.218789 0.193 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
Eu1 O4 2.406(3) 1_644 ?
Eu1 O10 2.349(3) . ?
Eu1 O3 2.406(3) 1_644 ?
Eu1 O5 2.441(3) 1_445 ?
Eu1 O6 2.426(2) 1_445 ?
Eu1 O1 2.398(3) . ?
Eu1 O12 2.416(3) . ?
Eu1 O2 2.490(3) . ?
Eu1 C25 2.782(4) 1_644 ?
Eu1 C33 2.808(4) 1_445 ?
O4 C25 1.292(5) . ?
O8 C26 1.227(4) . ?
O7 C18 1.225(4) . ?
O10 C1 1.244(5) . ?
O3 C25 1.254(4) . ?
O5 C33 1.269(4) . ?
O6 C33 1.273(4) . ?
O9 C11 1.216(4) . ?
O1 C4 1.253(5) . ?
O12 H12A 0.8682 . ?
O12 H12B 0.8675 . ?
O2 C4 1.276(4) . ?
N4 H4 0.8600 . ?
N4 C27 1.408(4) . ?
N4 C26 1.354(4) . ?
N3 H3 0.8600 . ?
N3 C18 1.356(4) . ?
N3 C19 1.410(4) . ?
N2 H2 0.8600 . ?
N2 C10 1.426(5) . ?
N2 C11 1.355(5) . ?
N1 C1 1.292(6) . ?
N1 C3 1.449(6) . ?
N1 C2 1.461(6) . ?
C31 H31 0.9300 . ?
C31 C28 1.371(5) . ?
C31 C32 1.389(5) . ?
C17 C16 1.384(5) . ?
C17 C13 1.401(5) . ?
C17 C18 1.504(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.374(5) . ?
C30 C32 1.389(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.393(5) . ?
C15 C26 1.502(5) . ?
C15 C14 1.386(5) . ?
C5 C6 1.377(6) . ?
C5 C4 1.494(5) . ?
C5 C7 1.390(5) . ?
C10 C9 1.385(5) . ?
C10 C8 1.371(6) . ?
C6 H6 0.9300 . ?
C6 C9 1.389(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.391(5) . ?
C1 H1 0.9300 . ?
C27 C29 1.395(5) . ?
C27 C28 1.397(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C21 C19 1.392(5) . ?
C9 H9 0.9300 . ?
C29 H29 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.380(6) . ?
C22 H22 0.9300 . ?
C22 C24 1.398(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 C12 1.501(5) . ?
C20 H20 0.9300 . ?
C20 C23 1.386(5) . ?
C20 C19 1.393(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(5) . ?
C7 H7 0.9300 . ?
C28 H28 0.9300 . ?
C12 C14 1.395(5) . ?
C24 C25 1.477(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C32 C33 1.487(5) . ?
C14 H14 0.9300 . ?
O11 C34 1.214(8) . ?
N5 C34 1.289(8) . ?
N5 C36 1.408(7) . ?
N5 C35 1.449(8) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O4 Eu1 O5 166.72(10) 1_644 1_445 ?
O4 Eu1 O6 134.73(9) 1_644 1_445 ?
O4 Eu1 O12 97.31(11) 1_644 . ?
O4 Eu1 O2 82.62(11) 1_644 . ?
O4 Eu1 C25 27.64(10) 1_644 1_644 ?
O4 Eu1 C33 160.45(11) 1_644 1_445 ?
O10 Eu1 O4 92.95(11) . 1_644 ?
O10 Eu1 O3 130.99(10) . 1_644 ?
O10 Eu1 O5 84.57(11) . 1_445 ?
O10 Eu1 O6 127.88(10) . 1_445 ?
O10 Eu1 O1 77.75(10) . . ?
O10 Eu1 O12 71.05(11) . . ?
O10 Eu1 O2 131.18(10) . . ?
O10 Eu1 C25 113.87(12) . 1_644 ?
O10 Eu1 C33 106.43(12) . 1_445 ?
O3 Eu1 O4 54.37(9) 1_644 1_644 ?
O3 Eu1 O5 135.35(9) 1_644 1_445 ?
O3 Eu1 O6 81.65(8) 1_644 1_445 ?
O3 Eu1 O12 77.74(10) 1_644 . ?
O3 Eu1 O2 84.40(9) 1_644 . ?
O3 Eu1 C25 26.74(10) 1_644 1_644 ?
O3 Eu1 C33 108.54(10) 1_644 1_445 ?
O5 Eu1 O2 89.19(10) 1_445 . ?
O5 Eu1 C25 160.78(11) 1_445 1_644 ?
O5 Eu1 C33 26.83(10) 1_445 1_445 ?
O6 Eu1 O5 53.71(9) 1_445 1_445 ?
O6 Eu1 O2 82.97(9) 1_445 . ?
O6 Eu1 C25 107.82(10) 1_445 1_644 ?
O6 Eu1 C33 26.90(10) 1_445 1_445 ?
O1 Eu1 O4 81.91(11) . 1_644 ?
O1 Eu1 O3 123.73(10) . 1_644 ?
O1 Eu1 O5 84.82(10) . 1_445 ?
O1 Eu1 O6 121.10(10) . 1_445 ?
O1 Eu1 O12 148.72(10) . . ?
O1 Eu1 O2 53.46(9) . . ?
O1 Eu1 C25 103.72(11) . 1_644 ?
O1 Eu1 C33 104.39(11) . 1_445 ?
O12 Eu1 O5 94.22(11) . 1_445 ?
O12 Eu1 O6 81.44(10) . 1_445 ?
O12 Eu1 O2 157.76(9) . . ?
O12 Eu1 C25 87.24(11) . 1_644 ?
O12 Eu1 C33 86.80(11) . 1_445 ?
O2 Eu1 C25 82.55(11) . 1_644 ?
O2 Eu1 C33 86.43(10) . 1_445 ?
C25 Eu1 C33 134.63(12) 1_644 1_445 ?
C25 O4 Eu1 92.6(2) . 1_466 ?
C1 O10 Eu1 141.9(3) . . ?
C25 O3 Eu1 93.6(2) . 1_466 ?
C33 O5 Eu1 92.9(2) . 1_665 ?
C33 O6 Eu1 93.5(2) . 1_665 ?
C4 O1 Eu1 95.3(2) . . ?
Eu1 O12 H12A 110.5 . . ?
Eu1 O12 H12B 109.8 . . ?
H12A O12 H12B 103.5 . . ?
C4 O2 Eu1 90.3(2) . . ?
C27 N4 H4 116.2 . . ?
C26 N4 H4 116.2 . . ?
C26 N4 C27 127.6(3) . . ?
C18 N3 H3 116.0 . . ?
C18 N3 C19 128.0(3) . . ?
C19 N3 H3 116.0 . . ?
C10 N2 H2 118.1 . . ?
C11 N2 H2 118.1 . . ?
C11 N2 C10 123.8(3) . . ?
C1 N1 C3 122.6(5) . . ?
C1 N1 C2 120.9(4) . . ?
C3 N1 C2 116.4(5) . . ?
C28 C31 H31 119.6 . . ?
C28 C31 C32 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C16 C17 C13 118.3(3) . . ?
C16 C17 C18 116.5(3) . . ?
C13 C17 C18 124.4(3) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C32 122.0(4) . . ?
C32 C30 H30 119.0 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.1(3) . . ?
C15 C16 H16 118.9 . . ?
C16 C15 C26 116.4(3) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 C26 124.4(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 C7 119.0(4) . . ?
C7 C5 C4 119.0(4) . . ?
C9 C10 N2 122.0(4) . . ?
C8 C10 N2 117.9(4) . . ?
C8 C10 C9 120.2(4) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C9 121.2(4) . . ?
C9 C6 H6 119.4 . . ?
C17 C13 H13 119.8 . . ?
C12 C13 C17 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
O10 C1 N1 123.6(4) . . ?
O10 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
C29 C27 N4 124.3(3) . . ?
C29 C27 C28 119.1(3) . . ?
C28 C27 N4 116.6(3) . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C19 120.8(4) . . ?
C19 C21 H21 119.6 . . ?
C10 C9 C6 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C6 C9 H9 120.5 . . ?
C30 C29 C27 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C27 C29 H29 120.3 . . ?
O7 C18 N3 123.2(3) . . ?
O7 C18 C17 120.0(3) . . ?
N3 C18 C17 116.7(3) . . ?
O1 C4 O2 120.9(4) . . ?
O1 C4 C5 119.0(3) . . ?
O2 C4 C5 120.1(4) . . ?
C10 C8 H8 119.7 . . ?
C10 C8 C7 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C24 120.1(4) . . ?
C24 C22 H22 120.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O9 C11 N2 123.0(4) . . ?
O9 C11 C12 122.2(4) . . ?
N2 C11 C12 114.7(3) . . ?
C23 C20 H20 120.3 . . ?
C23 C20 C19 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
C20 C23 H23 119.1 . . ?
C24 C23 C20 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
O8 C26 N4 123.4(3) . . ?
O8 C26 C15 119.8(3) . . ?
N4 C26 C15 116.8(3) . . ?
C5 C7 H7 120.0 . . ?
C8 C7 C5 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C21 C19 N3 117.1(3) . . ?
C20 C19 N3 123.4(3) . . ?
C20 C19 C21 119.3(3) . . ?
C31 C28 C27 120.6(3) . . ?
C31 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 C14 119.8(3) . . ?
C14 C12 C11 117.3(3) . . ?
C22 C24 C25 120.2(3) . . ?
C23 C24 C22 118.6(4) . . ?
C23 C24 C25 121.1(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C32 C30 118.1(3) . . ?
C31 C32 C33 121.3(3) . . ?
C30 C32 C33 120.6(3) . . ?
O4 C25 Eu1 59.76(19) . 1_466 ?
O4 C25 C24 118.7(4) . . ?
O3 C25 Eu1 59.68(19) . 1_466 ?
O3 C25 O4 119.4(3) . . ?
O3 C25 C24 121.8(4) . . ?
C24 C25 Eu1 178.3(3) . 1_466 ?
C15 C14 C12 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C12 C14 H14 119.8 . . ?
O5 C33 Eu1 60.26(19) . 1_665 ?
O5 C33 O6 119.7(3) . . ?
O5 C33 C32 119.8(3) . . ?
O6 C33 Eu1 59.56(19) . 1_665 ?
O6 C33 C32 120.5(3) . . ?
C32 C33 Eu1 177.8(3) . 1_665 ?
C34 N5 C36 129.0(7) . . ?
C34 N5 C35 118.0(7) . . ?
C36 N5 C35 112.8(6) . . ?
O11 C34 N5 123.6(9) . . ?
O11 C34 H34 118.2 . . ?
N5 C34 H34 118.2 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_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_szg292
_database_code_depnum_ccdc_archive 'CCDC 2343225'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 Gd N4 O11, C3 H7 N O'
_chemical_formula_sum            'C36 H34 Gd N5 O12'
_chemical_formula_weight         885.93
_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'
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'

_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                   10.8833(10)
_cell_length_b                   12.5173(12)
_cell_length_c                   14.4227(13)
_cell_angle_alpha                89.161(2)
_cell_angle_beta                 75.3020(10)
_cell_angle_gamma                66.9750(10)
_cell_volume                     1741.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.881
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0541 before and 0.0313 after correction. The Ratio of minimum to maximum transmission is 0.9049. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_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    1.690
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10232
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.466
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5866
_reflns_number_total             7084
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.020
_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)+(0.0259P)²+1.4911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C5(H5), C31(H31), C18(H18), C19(H19), C17(H17),
 C26(H26), C4(H4), C27(H27), C28(H28), C14(H14), C21(H21), C10(H10), C3(H3A),
 C25(H25), C6(H6), C12(H12), C34(H34)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.53443(2) 0.75984(2) 0.95094(2) 0.02250(7) Uani 1 1 d . . . . .
O11 O 0.5654(4) 0.8635(3) 1.0740(2) 0.0465(9) Uani 1 1 d . . . . .
H11A H 0.590286 0.818261 1.116759 0.070 Uiso 1 1 d GR . . . .
H11B H 0.487131 0.916117 1.103980 0.070 Uiso 1 1 d GR . . . .
O5 O 0.2685(3) -0.1422(3) 0.5209(2) 0.0415(8) Uani 1 1 d . . . . .
O7 O -0.4166(3) -0.0917(2) 0.8616(2) 0.0310(7) Uani 1 1 d . . . . .
O3 O 0.2180(3) 0.3757(3) 0.6035(3) 0.0567(11) Uani 1 1 d . . . . .
O1 O 0.4514(3) 0.7333(2) 0.8125(2) 0.0332(7) Uani 1 1 d . . . . .
O8 O 1.3292(3) -0.2596(3) 0.0419(3) 0.0470(9) Uani 1 1 d . . . . .
O4 O 0.6277(3) -0.1239(3) 0.2629(2) 0.0338(7) Uani 1 1 d . . . . .
O10 O 0.6696(4) 0.6259(3) 1.0360(2) 0.0494(9) Uani 1 1 d . . . . .
O9 O 1.3121(3) -0.0842(3) 0.0048(2) 0.0339(7) Uani 1 1 d . . . . .
O2 O 0.5756(3) 0.5791(3) 0.8736(2) 0.0413(8) Uani 1 1 d . . . . .
O6 O -0.2460(3) -0.2643(3) 0.8414(2) 0.0435(9) Uani 1 1 d . . . . .
N1 N 0.4517(4) 0.3146(3) 0.5563(3) 0.0321(9) Uani 1 1 d . . . . .
H1 H 0.526450 0.269261 0.515203 0.039 Uiso 1 1 calc R . . . .
N2 N 0.0746(3) 0.0202(3) 0.5862(2) 0.0272(8) Uani 1 1 d . . . . .
H2 H 0.039220 0.094875 0.586796 0.033 Uiso 1 1 calc R . . . .
N3 N 0.6843(3) 0.0330(3) 0.2451(2) 0.0281(8) Uani 1 1 d . . . . .
H3 H 0.647470 0.107947 0.254032 0.034 Uiso 1 1 calc R . . . .
N4 N 0.8190(5) 0.4723(4) 1.0873(3) 0.0474(11) Uani 1 1 d . . . . .
C11 C 0.4776(4) 0.0464(3) 0.3679(3) 0.0215(9) Uani 1 1 d . . . . .
C5 C 0.3912(5) 0.5141(4) 0.6215(3) 0.0400(12) Uani 1 1 d . . . . .
H5 H 0.335606 0.544185 0.580046 0.048 Uiso 1 1 calc R . . . .
C31 C 0.7252(5) 0.5193(4) 1.0414(4) 0.0433(12) Uani 1 1 d . . . . .
H31 H 0.698260 0.470532 1.010910 0.052 Uiso 1 1 calc R . . . .
C20 C -0.1948(4) -0.1134(4) 0.7594(3) 0.0261(9) Uani 1 1 d . . . . .
C8 C 0.3315(5) 0.3063(4) 0.5565(3) 0.0331(11) Uani 1 1 d . . . . .
C18 C -0.1433(4) 0.0465(4) 0.6928(3) 0.0269(10) Uani 1 1 d . . . . .
H18 H -0.170064 0.126250 0.688707 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4606(4) 0.3943(4) 0.6206(3) 0.0312(10) Uani 1 1 d . . . . .
C19 C -0.2342(4) 0.0049(4) 0.7507(3) 0.0258(9) Uani 1 1 d . . . . .
H19 H -0.322565 0.056978 0.784095 0.031 Uiso 1 1 calc R . . . .
C17 C 0.0267(4) -0.1496(4) 0.6471(3) 0.0345(11) Uani 1 1 d . . . . .
H17 H 0.113602 -0.201879 0.611611 0.041 Uiso 1 1 calc R . . . .
C26 C 0.9032(4) -0.1371(4) 0.1786(3) 0.0365(11) Uani 1 1 d . . . . .
H26 H 0.863015 -0.188576 0.202807 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4050(5) 0.5891(4) 0.6846(3) 0.0365(11) Uani 1 1 d . . . . .
H4 H 0.358140 0.669286 0.685336 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6011(4) -0.0219(4) 0.2859(3) 0.0227(9) Uani 1 1 d . . . . .
C22 C -0.2907(4) -0.1587(4) 0.8236(3) 0.0279(10) Uani 1 1 d . . . . .
C33 C 0.8794(7) 0.3471(5) 1.0942(5) 0.080(2) Uani 1 1 d . . . . .
H33A H 0.856326 0.331779 1.160371 0.120 Uiso 1 1 calc GR . . . .
H33B H 0.978379 0.317916 1.069415 0.120 Uiso 1 1 calc GR . . . .
H33C H 0.843414 0.309063 1.057357 0.120 Uiso 1 1 calc GR . . . .
C27 C 1.0245(4) 0.0142(4) 0.1024(3) 0.0286(10) Uani 1 1 d . . . . .
H27 H 1.064067 0.065311 0.076033 0.034 Uiso 1 1 calc R . . . .
C2 C 0.4880(4) 0.5452(4) 0.7462(3) 0.0302(10) Uani 1 1 d . . . . .
C28 C 1.0428(5) -0.1785(4) 0.1310(3) 0.0373(12) Uani 1 1 d . . . . .
H28 H 1.095882 -0.258339 0.124491 0.045 Uiso 1 1 calc R . . . .
C14 C 0.2595(4) 0.1460(4) 0.5335(3) 0.0257(9) Uani 1 1 d . . . . .
H14 H 0.184511 0.181116 0.587044 0.031 Uiso 1 1 calc R . . . .
C21 C -0.0642(4) -0.1897(4) 0.7064(3) 0.0342(11) Uani 1 1 d . . . . .
H21 H -0.037268 -0.269441 0.710867 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4562(4) 0.1516(4) 0.4136(3) 0.0253(9) Uani 1 1 d . . . . .
H10 H 0.513980 0.189357 0.388055 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5567(5) 0.4252(4) 0.7456(4) 0.0429(13) Uani 1 1 d . . . . .
H3A H 0.611636 0.394705 0.787401 0.052 Uiso 1 1 calc R . . . .
C29 C 1.1059(4) -0.1047(4) 0.0928(3) 0.0273(10) Uani 1 1 d . . . . .
C1 C 0.5066(4) 0.6226(4) 0.8144(3) 0.0304(10) Uani 1 1 d . . . . .
C25 C 0.8851(4) 0.0569(4) 0.1508(3) 0.0276(10) Uani 1 1 d . . . . .
H25 H 0.831943 0.136734 0.157119 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5427(5) 0.3521(4) 0.6825(4) 0.0477(14) Uani 1 1 d . . . . .
H6 H 0.590062 0.271896 0.681594 0.057 Uiso 1 1 calc R . . . .
C12 C 0.3904(4) -0.0086(4) 0.4081(3) 0.0250(9) Uani 1 1 d . . . . .
H12 H 0.405526 -0.080119 0.378955 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3491(4) 0.2010(4) 0.4973(3) 0.0254(9) Uani 1 1 d . . . . .
C30 C 1.2556(5) -0.1509(4) 0.0432(3) 0.0313(10) Uani 1 1 d . . . . .
C32 C 0.8622(8) 0.5447(6) 1.1382(5) 0.086(2) Uani 1 1 d . . . . .
H32A H 0.818820 0.624425 1.125699 0.128 Uiso 1 1 calc GR . . . .
H32B H 0.961115 0.519122 1.116537 0.128 Uiso 1 1 calc GR . . . .
H32C H 0.835231 0.538287 1.206119 0.128 Uiso 1 1 calc GR . . . .
C16 C -0.0130(4) -0.0303(4) 0.6410(3) 0.0238(9) Uani 1 1 d . . . . .
C13 C 0.2816(4) 0.0396(4) 0.4902(3) 0.0244(9) Uani 1 1 d . . . . .
C24 C 0.8237(4) -0.0177(4) 0.1900(3) 0.0253(9) Uani 1 1 d . . . . .
C15 C 0.2069(4) -0.0351(4) 0.5332(3) 0.0264(10) Uani 1 1 d . . . . .
O12 O -0.0763(5) 0.2651(4) 0.6088(5) 0.131(3) Uani 1 1 d . . . . .
N5 N -0.1258(5) 0.4515(5) 0.6385(4) 0.0642(14) Uani 1 1 d . . . . .
C34 C -0.1122(8) 0.3645(8) 0.5853(7) 0.109(3) Uani 1 1 d . . . . .
H34 H -0.130597 0.377658 0.525670 0.131 Uiso 1 1 calc R . . . .
C36 C -0.1605(12) 0.5700(6) 0.6192(7) 0.160(5) Uani 1 1 d . . . . .
H36A H -0.081899 0.577232 0.575529 0.240 Uiso 1 1 calc GR . . . .
H36B H -0.186240 0.617553 0.678210 0.240 Uiso 1 1 calc GR . . . .
H36C H -0.236781 0.595205 0.590680 0.240 Uiso 1 1 calc GR . . . .
C35 C -0.0929(8) 0.4312(9) 0.7307(6) 0.131(4) Uani 1 1 d . . . . .
H35A H -0.069552 0.350595 0.741423 0.196 Uiso 1 1 calc GR . . . .
H35B H -0.171873 0.479041 0.781326 0.196 Uiso 1 1 calc GR . . . .
H35C H -0.015735 0.450651 0.730139 0.196 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
Gd1 O11 2.379(3) . ?
Gd1 O7 2.398(3) 1_665 ?
Gd1 O1 2.466(3) . ?
Gd1 O8 2.387(3) 1_466 ?
Gd1 O10 2.325(3) . ?
Gd1 O9 2.380(3) 1_466 ?
Gd1 O2 2.365(3) . ?
Gd1 O6 2.415(3) 1_665 ?
Gd1 C22 2.779(4) 1_665 ?
Gd1 C30 2.752(4) 1_466 ?
O5 C15 1.233(5) . ?
O7 C22 1.271(5) . ?
O3 C8 1.221(5) . ?
O1 C1 1.279(5) . ?
O8 C30 1.278(5) . ?
O4 C23 1.224(5) . ?
O10 C31 1.242(5) . ?
O9 C30 1.263(5) . ?
O2 C1 1.258(5) . ?
O6 C22 1.265(5) . ?
N1 C8 1.351(5) . ?
N1 C7 1.420(5) . ?
N2 C16 1.417(5) . ?
N2 C15 1.346(5) . ?
N3 C23 1.359(5) . ?
N3 C24 1.409(5) . ?
N4 C31 1.299(6) . ?
N4 C33 1.456(6) . ?
N4 C32 1.453(7) . ?
C11 C23 1.503(5) . ?
C11 C10 1.389(5) . ?
C11 C12 1.390(5) . ?
C5 C7 1.389(6) . ?
C5 C4 1.391(6) . ?
C20 C19 1.385(6) . ?
C20 C22 1.492(5) . ?
C20 C21 1.388(6) . ?
C8 C9 1.503(6) . ?
C18 C19 1.385(5) . ?
C18 C16 1.382(5) . ?
C7 C6 1.377(7) . ?
C17 C21 1.381(6) . ?
C17 C16 1.392(6) . ?
C26 C28 1.383(6) . ?
C26 C24 1.390(6) . ?
C4 C2 1.382(6) . ?
C27 C29 1.389(6) . ?
C27 C25 1.384(5) . ?
C2 C3 1.390(6) . ?
C2 C1 1.494(6) . ?
C28 C29 1.384(6) . ?
C14 C9 1.398(5) . ?
C14 C13 1.386(5) . ?
C10 C9 1.394(5) . ?
C3 C6 1.376(6) . ?
C29 C30 1.478(6) . ?
C25 C24 1.385(5) . ?
C12 C13 1.385(5) . ?
C13 C15 1.497(5) . ?
O12 C34 1.220(9) . ?
N5 C34 1.279(9) . ?
N5 C36 1.422(8) . ?
N5 C35 1.457(9) . ?

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 Gd1 O7 80.18(11) . 1_665 ?
O11 Gd1 O1 157.10(11) . . ?
O11 Gd1 O8 97.91(12) . 1_466 ?
O11 Gd1 O9 78.10(11) . 1_466 ?
O11 Gd1 O6 93.13(12) . 1_665 ?
O11 Gd1 C22 85.67(12) . 1_665 ?
O11 Gd1 C30 88.27(13) . 1_466 ?
O7 Gd1 O1 82.96(10) 1_665 . ?
O7 Gd1 O6 54.20(10) 1_665 1_665 ?
O7 Gd1 C22 27.16(11) 1_665 1_665 ?
O7 Gd1 C30 108.02(12) 1_665 1_466 ?
O1 Gd1 C22 86.37(11) . 1_665 ?
O1 Gd1 C30 82.32(12) . 1_466 ?
O8 Gd1 O7 135.14(10) 1_466 1_665 ?
O8 Gd1 O1 83.28(12) 1_466 . ?
O8 Gd1 O6 166.69(11) 1_466 1_665 ?
O8 Gd1 C22 161.19(12) 1_466 1_665 ?
O8 Gd1 C30 27.65(11) 1_466 1_466 ?
O10 Gd1 O11 71.32(12) . . ?
O10 Gd1 O7 128.10(12) . 1_665 ?
O10 Gd1 O1 131.57(11) . . ?
O10 Gd1 O8 91.93(12) . 1_466 ?
O10 Gd1 O9 130.78(12) . 1_466 ?
O10 Gd1 O2 77.43(12) . . ?
O10 Gd1 O6 84.57(12) . 1_665 ?
O10 Gd1 C22 106.65(13) . 1_665 ?
O10 Gd1 C30 113.31(13) . 1_466 ?
O9 Gd1 O7 81.30(9) 1_466 1_665 ?
O9 Gd1 O1 84.15(10) 1_466 . ?
O9 Gd1 O8 54.92(10) 1_466 1_466 ?
O9 Gd1 O6 135.49(10) 1_466 1_665 ?
O9 Gd1 C22 108.46(12) 1_466 1_665 ?
O9 Gd1 C30 27.28(11) 1_466 1_466 ?
O2 Gd1 O11 148.74(11) . . ?
O2 Gd1 O7 121.45(11) . 1_665 ?
O2 Gd1 O1 54.16(10) . . ?
O2 Gd1 O8 82.25(12) . 1_466 ?
O2 Gd1 O9 124.26(11) . 1_466 ?
O2 Gd1 O6 84.46(11) . 1_665 ?
O2 Gd1 C22 104.22(12) . 1_665 ?
O2 Gd1 C30 103.73(13) . 1_466 ?
O6 Gd1 O1 89.44(11) 1_665 . ?
O6 Gd1 C22 27.05(11) 1_665 1_665 ?
O6 Gd1 C30 161.42(12) 1_665 1_466 ?
C30 Gd1 C22 135.06(13) 1_466 1_665 ?
C22 O7 Gd1 93.3(2) . 1_445 ?
C1 O1 Gd1 90.1(3) . . ?
C30 O8 Gd1 92.3(3) . 1_644 ?
C31 O10 Gd1 141.1(4) . . ?
C30 O9 Gd1 93.0(3) . 1_644 ?
C1 O2 Gd1 95.4(3) . . ?
C22 O6 Gd1 92.7(2) . 1_445 ?
C8 N1 C7 123.2(4) . . ?
C15 N2 C16 127.6(4) . . ?
C23 N3 C24 127.9(4) . . ?
C31 N4 C33 122.0(5) . . ?
C31 N4 C32 120.5(5) . . ?
C32 N4 C33 117.4(5) . . ?
C10 C11 C23 124.5(4) . . ?
C10 C11 C12 118.4(4) . . ?
C12 C11 C23 116.4(4) . . ?
C7 C5 C4 119.9(5) . . ?
O10 C31 N4 123.5(5) . . ?
C19 C20 C22 121.0(4) . . ?
C19 C20 C21 118.6(4) . . ?
C21 C20 C22 120.4(4) . . ?
O3 C8 N1 123.3(4) . . ?
O3 C8 C9 122.3(4) . . ?
N1 C8 C9 114.3(4) . . ?
C16 C18 C19 120.2(4) . . ?
C5 C7 N1 121.9(4) . . ?
C6 C7 N1 119.2(4) . . ?
C6 C7 C5 118.9(4) . . ?
C18 C19 C20 120.6(4) . . ?
C21 C17 C16 119.4(4) . . ?
C28 C26 C24 119.3(4) . . ?
C2 C4 C5 120.4(4) . . ?
O4 C23 N3 123.1(4) . . ?
O4 C23 C11 120.4(4) . . ?
N3 C23 C11 116.4(4) . . ?
O7 C22 Gd1 59.5(2) . 1_445 ?
O7 C22 C20 120.5(4) . . ?
O6 C22 Gd1 60.2(2) . 1_445 ?
O6 C22 O7 119.7(4) . . ?
O6 C22 C20 119.8(4) . . ?
C20 C22 Gd1 177.2(3) . 1_445 ?
C25 C27 C29 120.4(4) . . ?
C4 C2 C3 119.6(4) . . ?
C4 C2 C1 122.1(4) . . ?
C3 C2 C1 118.3(4) . . ?
C26 C28 C29 122.0(4) . . ?
C13 C14 C9 120.5(4) . . ?
C17 C21 C20 121.3(4) . . ?
C11 C10 C9 120.7(4) . . ?
C6 C3 C2 119.4(5) . . ?
C27 C29 C30 120.8(4) . . ?
C28 C29 C27 118.2(4) . . ?
C28 C29 C30 121.0(4) . . ?
O1 C1 C2 119.6(4) . . ?
O2 C1 O1 120.3(4) . . ?
O2 C1 C2 120.1(4) . . ?
C27 C25 C24 120.8(4) . . ?
C3 C6 C7 121.8(4) . . ?
C13 C12 C11 122.1(4) . . ?
C14 C9 C8 117.2(4) . . ?
C10 C9 C8 123.1(4) . . ?
C10 C9 C14 119.5(4) . . ?
O8 C30 Gd1 60.1(2) . 1_644 ?
O8 C30 C29 119.1(4) . . ?
O9 C30 Gd1 59.7(2) . 1_644 ?
O9 C30 O8 119.8(4) . . ?
O9 C30 C29 121.1(4) . . ?
C29 C30 Gd1 179.1(3) . 1_644 ?
C18 C16 N2 116.3(4) . . ?
C18 C16 C17 119.8(4) . . ?
C17 C16 N2 123.9(4) . . ?
C14 C13 C15 124.1(4) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 C15 116.7(4) . . ?
C26 C24 N3 123.2(4) . . ?
C25 C24 N3 117.5(4) . . ?
C25 C24 C26 119.3(4) . . ?
O5 C15 N2 123.4(4) . . ?
O5 C15 C13 119.6(4) . . ?
N2 C15 C13 117.0(4) . . ?
C34 N5 C36 129.6(8) . . ?
C34 N5 C35 118.7(7) . . ?
C36 N5 C35 111.5(7) . . ?
O12 C34 N5 123.4(10) . . ?

_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_szg293
_database_code_depnum_ccdc_archive 'CCDC 2343226'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 N4 O11 Tb, C3 H7 N O'
_chemical_formula_sum            'C36 H34 N5 O12 Tb'
_chemical_formula_weight         887.60
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT910_szg293              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta (Min).        19 Note 
                1   0   0,   -1   1   0,     0   1   0,    1   1    0,     0   2   0,    1   2   0,
              -1   -1   1,    0  -1   1,    1  -1   1,   -1   0    1,    0    0   1,    1  0   1,
                0    1   1,    1   1   1,    1    2   1,    0  -1    2,    0    0   2,    1  0   2,
                1    1   2,
RESPONSE: The missing FCF reflections below theta(min) were caused by the high 
beamstop theta(min) limit set. 
;
# end Validation Reply Form

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'

_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                   10.8696(2)
_cell_length_b                   12.5017(2)
_cell_length_c                   14.3804(2)
_cell_angle_alpha                89.0640(10)
_cell_angle_beta                 75.440(2)
_cell_angle_gamma                66.740(2)
_cell_volume                     1730.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19792
_cell_measurement_temperature    298.0(1)
_cell_measurement_theta_max      30.4410
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87340
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         3.577
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  33.00   0.50    0.51    --   -0.90 -82.00 -90.00  142
  2  ω     42.00  79.00   0.50    0.51    --    1.10  57.00 -90.00   74
  3  ω    -88.00  33.00   0.50    0.51    --    1.10 -19.00 -60.00  242
  4  ω    -20.00  23.00   0.50    0.51    --    1.10  57.00 -90.00   86
  5  ω     21.00  47.00   0.50    0.51    --    1.10  77.00 -30.00   52
  6  ω    -48.00  -8.00   0.50    0.51    --    1.10 -77.00 150.00   80
  7  ω     -5.00  20.00   0.50    0.51    --    1.10  57.00-150.00   50
  8  ω     33.00  58.00   0.50    0.51    --    1.10  57.00-150.00   50
  9  ω    -25.00  44.00   0.50    0.51    --    1.10  57.00 120.00  138
 10  ω    -13.00  14.00   0.50    0.51    --    1.10  77.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336155000
_diffrn_orient_matrix_UB_12      -0.0286936000
_diffrn_orient_matrix_UB_13      -0.0472279000
_diffrn_orient_matrix_UB_21      -0.0197029000
_diffrn_orient_matrix_UB_22      0.0548966000
_diffrn_orient_matrix_UB_23      -0.0194754000
_diffrn_orient_matrix_UB_31      0.0625536000
_diffrn_orient_matrix_UB_32      0.0032019000
_diffrn_orient_matrix_UB_33      0.0031657000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8469
_reflns_number_total             9124
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.5665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N2(H2), C30(H30), C6(H6), C16(H16), C9(H9), C23(H23),
 C31(H31), C20(H20), C14(H14), C28(H28), C8(H8), C22(H22), C7(H7), C29(H29),
 C0AA(H0AA), C1(H1), C21(H21), C36(H36)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
;
_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 0.53488(2) 0.75920(2) 0.95144(2) 0.02266(4) Uani 1 1 d . . . . .
O9 O 0.62733(16) -0.12443(14) 0.26302(12) 0.0330(3) Uani 1 1 d . . . . .
O4 O -0.24559(17) -0.26501(15) 0.84182(14) 0.0410(4) Uani 1 1 d . . . . .
O8 O 0.26908(17) -0.14240(15) 0.52171(14) 0.0409(4) Uani 1 1 d . . . . .
O3 O -0.41695(15) -0.09169(13) 0.86220(12) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.57612(19) 0.57819(14) 0.87355(14) 0.0391(4) Uani 1 1 d . . . . .
O2 O 0.45209(18) 0.73329(14) 0.81269(12) 0.0335(3) Uani 1 1 d . . . . .
O10 O 0.6717(2) 0.62502(16) 1.03628(15) 0.0466(5) Uani 1 1 d . . . . .
O6 O 1.31200(16) -0.08473(14) 0.00450(12) 0.0327(3) Uani 1 1 d . . . . .
O7 O 0.21691(19) 0.37639(18) 0.60311(17) 0.0548(6) Uani 1 1 d . . . . .
O5 O 1.32995(17) -0.26111(16) 0.04142(15) 0.0440(4) Uani 1 1 d . . . . .
O11 O 0.5645(2) 0.86316(15) 1.07542(13) 0.0411(4) Uani 1 1 d . . . . .
H11A H 0.579401 0.820427 1.121742 0.062 Uiso 1 1 d GR . . . .
H11B H 0.488202 0.921382 1.100545 0.062 Uiso 1 1 d GR . . . .
N4 N 0.07391(18) 0.02021(16) 0.58630(13) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.037922 0.095076 0.586433 0.033 Uiso 1 1 calc R . . . .
N3 N 0.68377(18) 0.03293(16) 0.24515(14) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.646924 0.108022 0.254293 0.034 Uiso 1 1 calc R . . . .
N2 N 0.45154(19) 0.31475(17) 0.55626(15) 0.0333(4) Uani 1 1 d . . . . .
H2 H 0.526574 0.269199 0.515245 0.040 Uiso 1 1 calc R . . . .
N1 N 0.8211(3) 0.4697(2) 1.08747(18) 0.0447(5) Uani 1 1 d . . . . .
C32 C 1.1053(2) -0.1048(2) 0.09249(15) 0.0280(4) Uani 1 1 d . . . . .
C30 C 1.0434(2) -0.1798(2) 0.13057(19) 0.0364(5) Uani 1 1 d . . . . .
H30 H 1.097249 -0.259811 0.123825 0.044 Uiso 1 1 calc R . . . .
C24 C -0.1960(2) -0.11329(19) 0.75959(15) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.2813(2) 0.03978(18) 0.49008(15) 0.0241(4) Uani 1 1 d . . . . .
C6 C 0.4048(3) 0.5898(2) 0.68391(18) 0.0361(5) Uani 1 1 d . . . . .
H6 H 0.358914 0.670310 0.683925 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3910(2) -0.00952(18) 0.40804(14) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.407140 -0.081606 0.379270 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2072(2) -0.03573(19) 0.53346(15) 0.0271(4) Uani 1 1 d . . . . .
C9 C 0.3899(3) 0.5148(2) 0.6215(2) 0.0397(5) Uani 1 1 d . . . . .
H9 H 0.333051 0.544944 0.580432 0.048 Uiso 1 1 calc R . . . .
C23 C -0.0646(2) -0.1901(2) 0.70696(18) 0.0334(5) Uani 1 1 d . . . . .
H23 H -0.037307 -0.269921 0.712136 0.040 Uiso 1 1 calc R . . . .
C33 C 1.2563(2) -0.1515(2) 0.04386(16) 0.0291(4) Uani 1 1 d . . . . .
C25 C -0.2901(2) -0.15925(19) 0.82430(15) 0.0268(4) Uani 1 1 d . . . . .
C10 C 0.4598(2) 0.3952(2) 0.62085(17) 0.0318(5) Uani 1 1 d . . . . .
C4 C 0.5068(2) 0.62313(19) 0.81428(17) 0.0286(4) Uani 1 1 d . . . . .
C5 C 0.4884(2) 0.54476(19) 0.74642(17) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.8667(5) 0.5404(4) 1.1385(3) 0.0790(12) Uani 1 1 d . . . . .
H2A H 0.833914 0.618629 1.119749 0.119 Uiso 1 1 calc GR . . . .
H2B H 0.966339 0.507312 1.122749 0.119 Uiso 1 1 calc GR . . . .
H2C H 0.829865 0.541807 1.206795 0.119 Uiso 1 1 calc GR . . . .
C31 C 1.0239(2) 0.0146(2) 0.10261(16) 0.0281(4) Uani 1 1 d . . . . .
H31 H 1.063359 0.065865 0.076507 0.034 Uiso 1 1 calc R . . . .
C15 C 0.47705(19) 0.04621(18) 0.36805(14) 0.0223(4) Uani 1 1 d . . . . .
C20 C 0.0268(2) -0.1504(2) 0.64695(18) 0.0336(5) Uani 1 1 d . . . . .
H20 H 0.113451 -0.203162 0.610952 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4558(2) 0.15193(18) 0.41370(15) 0.0254(4) Uani 1 1 d . . . . .
H14 H 0.513850 0.189553 0.388569 0.030 Uiso 1 1 calc R . . . .
C28 C 0.8844(2) 0.05751(19) 0.15127(16) 0.0284(4) Uani 1 1 d . . . . .
H28 H 0.830962 0.137626 0.158501 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5429(3) 0.3506(2) 0.6830(2) 0.0464(7) Uani 1 1 d . . . . .
H8 H 0.589973 0.270149 0.682163 0.056 Uiso 1 1 calc R . . . .
C22 C -0.2354(2) 0.0056(2) 0.75137(15) 0.0270(4) Uani 1 1 d . . . . .
H22 H -0.323694 0.057804 0.785242 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5565(3) 0.4245(2) 0.7463(2) 0.0436(6) Uani 1 1 d . . . . .
H7 H 0.611170 0.393848 0.788611 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9034(2) -0.1383(2) 0.17838(19) 0.0362(5) Uani 1 1 d . . . . .
H29 H 0.863413 -0.189951 0.202648 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3475(2) 0.20133(18) 0.49696(16) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.8802(4) 0.3445(3) 1.0953(3) 0.0728(11) Uani 1 1 d . . . . .
H3A H 0.863254 0.330114 1.162115 0.109 Uiso 1 1 calc GR . . . .
H3B H 0.978445 0.313096 1.065834 0.109 Uiso 1 1 calc GR . . . .
H3C H 0.837755 0.307661 1.063062 0.109 Uiso 1 1 calc GR . . . .
C0AA C 0.2582(2) 0.14675(19) 0.53377(15) 0.0268(4) Uani 1 1 d . . . . .
H0AA H 0.183258 0.181874 0.587477 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6006(2) -0.02229(18) 0.28596(14) 0.0233(4) Uani 1 1 d . . . . .
C27 C 0.8234(2) -0.01853(19) 0.18958(15) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.7262(3) 0.5180(2) 1.04164(19) 0.0394(5) Uani 1 1 d . . . . .
H1 H 0.697949 0.469868 1.011502 0.047 Uiso 1 1 calc R . . . .
C19 C -0.0128(2) -0.03026(19) 0.64121(15) 0.0255(4) Uani 1 1 d . . . . .
C21 C -0.1451(2) 0.04727(19) 0.69343(16) 0.0269(4) Uani 1 1 d . . . . .
H21 H -0.172450 0.127284 0.689189 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3303(2) 0.3067(2) 0.55649(18) 0.0330(5) Uani 1 1 d . . . . .
N5 N 0.8744(3) 0.4510(2) 0.6389(2) 0.0607(7) Uani 1 1 d . . . . .
C35 C 0.9053(5) 0.4316(6) 0.7306(4) 0.118(2) Uani 1 1 d . . . . .
H35A H 0.825183 0.479201 0.780774 0.176 Uiso 1 1 calc GR . . . .
H35B H 0.981570 0.452023 0.730969 0.176 Uiso 1 1 calc GR . . . .
H35C H 0.929820 0.350700 0.741424 0.176 Uiso 1 1 calc GR . . . .
C34 C 0.8429(9) 0.5684(4) 0.6190(5) 0.160(3) Uani 1 1 d . . . . .
H34A H 0.884087 0.570964 0.552058 0.240 Uiso 1 1 calc GR . . . .
H34B H 0.879361 0.603474 0.658099 0.240 Uiso 1 1 calc GR . . . .
H34C H 0.744003 0.610699 0.633312 0.240 Uiso 1 1 calc GR . . . .
O12 O 0.9211(3) 0.2660(2) 0.6061(4) 0.1310(17) Uani 1 1 d . . . . .
C36 C 0.8871(4) 0.3650(4) 0.5835(4) 0.0886(14) Uani 1 1 d . . . . .
H36 H 0.869416 0.379909 0.523525 0.106 Uiso 1 1 calc R . . . .


_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
Tb1 O4 2.4134(16) 1_665 ?
Tb1 O3 2.3982(15) 1_665 ?
Tb1 O1 2.3676(16) . ?
Tb1 O2 2.4596(16) . ?
Tb1 O10 2.3213(19) . ?
Tb1 O6 2.3758(15) 1_466 ?
Tb1 O5 2.3848(17) 1_466 ?
Tb1 O11 2.3807(16) . ?
Tb1 C33 2.746(2) 1_466 ?
Tb1 C25 2.779(2) 1_665 ?
O9 C26 1.223(3) . ?
O4 C25 1.261(3) . ?
O8 C18 1.225(3) . ?
O3 C25 1.276(3) . ?
O1 C4 1.258(3) . ?
O2 C4 1.269(3) . ?
O10 C1 1.241(3) . ?
O6 C33 1.263(3) . ?
O7 C11 1.218(3) . ?
O5 C33 1.281(3) . ?
O11 H11A 0.8542 . ?
O11 H11B 0.8543 . ?
N4 H4 0.8600 . ?
N4 C18 1.353(3) . ?
N4 C19 1.410(3) . ?
N3 H3 0.8600 . ?
N3 C26 1.360(3) . ?
N3 C27 1.411(3) . ?
N2 H2 0.8600 . ?
N2 C10 1.423(3) . ?
N2 C11 1.360(3) . ?
N1 C2 1.454(4) . ?
N1 C3 1.453(4) . ?
N1 C1 1.304(3) . ?
C32 C30 1.388(3) . ?
C32 C33 1.484(3) . ?
C32 C31 1.390(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(3) . ?
C24 C23 1.390(3) . ?
C24 C25 1.487(3) . ?
C24 C22 1.386(3) . ?
C17 C16 1.389(3) . ?
C17 C18 1.502(3) . ?
C17 C0AA 1.389(3) . ?
C6 H6 0.9300 . ?
C6 C9 1.390(3) . ?
C6 C5 1.393(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C20 1.386(3) . ?
C10 C8 1.385(4) . ?
C4 C5 1.495(3) . ?
C5 C7 1.389(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C28 1.383(3) . ?
C15 C14 1.393(3) . ?
C15 C26 1.503(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C12 1.393(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(3) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C29 C27 1.391(3) . ?
C12 C0AA 1.393(3) . ?
C12 C11 1.505(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C0AA H0AA 0.9300 . ?
C1 H1 0.9300 . ?
C19 C21 1.397(3) . ?
C21 H21 0.9300 . ?
N5 C35 1.434(5) . ?
N5 C34 1.412(5) . ?
N5 C36 1.290(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O12 C36 1.208(5) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O2 89.27(6) 1_665 . ?
O4 Tb1 C33 161.48(7) 1_665 1_466 ?
O4 Tb1 C25 26.95(6) 1_665 1_665 ?
O3 Tb1 O4 54.23(5) 1_665 1_665 ?
O3 Tb1 O2 82.89(6) 1_665 . ?
O3 Tb1 C33 108.04(6) 1_665 1_466 ?
O3 Tb1 C25 27.29(6) 1_665 1_665 ?
O1 Tb1 O4 84.49(6) . 1_665 ?
O1 Tb1 O3 121.46(6) . 1_665 ?
O1 Tb1 O2 54.04(6) . . ?
O1 Tb1 O6 123.95(6) . 1_466 ?
O1 Tb1 O5 81.83(7) . 1_466 ?
O1 Tb1 O11 149.00(6) . . ?
O1 Tb1 C33 103.67(7) . 1_466 ?
O1 Tb1 C25 104.24(6) . 1_665 ?
O2 Tb1 C33 82.54(6) . 1_466 ?
O2 Tb1 C25 86.34(6) . 1_665 ?
O10 Tb1 O4 84.33(7) . 1_665 ?
O10 Tb1 O3 127.82(7) . 1_665 ?
O10 Tb1 O1 77.66(6) . . ?
O10 Tb1 O2 131.68(6) . . ?
O10 Tb1 O6 131.21(7) . 1_466 ?
O10 Tb1 O5 92.28(7) . 1_466 ?
O10 Tb1 O11 71.36(6) . . ?
O10 Tb1 C33 113.47(7) . 1_466 ?
O10 Tb1 C25 106.23(7) . 1_665 ?
O6 Tb1 O4 135.40(6) 1_466 1_665 ?
O6 Tb1 O3 81.18(5) 1_466 1_665 ?
O6 Tb1 O2 83.94(6) 1_466 . ?
O6 Tb1 O5 55.15(6) 1_466 1_466 ?
O6 Tb1 O11 78.07(6) 1_466 . ?
O6 Tb1 C33 27.35(6) 1_466 1_466 ?
O6 Tb1 C25 108.47(6) 1_466 1_665 ?
O5 Tb1 O4 166.32(6) 1_466 1_665 ?
O5 Tb1 O3 135.21(6) 1_466 1_665 ?
O5 Tb1 O2 83.09(7) 1_466 . ?
O5 Tb1 C33 27.80(7) 1_466 1_466 ?
O5 Tb1 C25 161.31(7) 1_466 1_665 ?
O11 Tb1 O4 93.48(7) . 1_665 ?
O11 Tb1 O3 80.24(6) . 1_665 ?
O11 Tb1 O2 156.96(6) . . ?
O11 Tb1 O5 98.00(7) . 1_466 ?
O11 Tb1 C33 87.87(7) . 1_466 ?
O11 Tb1 C25 85.83(7) . 1_665 ?
C33 Tb1 C25 135.22(7) 1_466 1_665 ?
C25 O4 Tb1 92.91(13) . 1_445 ?
C25 O3 Tb1 93.22(13) . 1_445 ?
C4 O1 Tb1 94.93(13) . . ?
C4 O2 Tb1 90.38(13) . . ?
C1 O10 Tb1 140.49(18) . . ?
C33 O6 Tb1 92.86(13) . 1_644 ?
C33 O5 Tb1 91.96(13) . 1_644 ?
Tb1 O11 H11A 109.7 . . ?
Tb1 O11 H11B 109.4 . . ?
H11A O11 H11B 104.3 . . ?
C18 N4 H4 116.3 . . ?
C18 N4 C19 127.40(19) . . ?
C19 N4 H4 116.3 . . ?
C26 N3 H3 116.2 . . ?
C26 N3 C27 127.63(18) . . ?
C27 N3 H3 116.2 . . ?
C10 N2 H2 118.5 . . ?
C11 N2 H2 118.5 . . ?
C11 N2 C10 122.93(18) . . ?
C3 N1 C2 116.7(3) . . ?
C1 N1 C2 121.1(3) . . ?
C1 N1 C3 122.1(3) . . ?
C30 C32 C33 120.4(2) . . ?
C30 C32 C31 118.74(19) . . ?
C31 C32 C33 120.8(2) . . ?
C32 C30 H30 119.2 . . ?
C29 C30 C32 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
C23 C24 C25 119.9(2) . . ?
C22 C24 C23 118.72(19) . . ?
C22 C24 C25 121.40(19) . . ?
C16 C17 C18 116.32(18) . . ?
C0AA C17 C16 119.25(18) . . ?
C0AA C17 C18 123.87(18) . . ?
C9 C6 H6 119.9 . . ?
C9 C6 C5 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.55(18) . . ?
C15 C16 H16 119.2 . . ?
O8 C18 N4 123.52(19) . . ?
O8 C18 C17 119.78(18) . . ?
N4 C18 C17 116.68(19) . . ?
C6 C9 H9 120.1 . . ?
C10 C9 C6 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C24 C23 H23 119.2 . . ?
C20 C23 C24 121.5(2) . . ?
C20 C23 H23 119.2 . . ?
O6 C33 Tb1 59.79(11) . 1_644 ?
O6 C33 O5 120.0(2) . . ?
O6 C33 C32 120.8(2) . . ?
O5 C33 Tb1 60.24(11) . 1_644 ?
O5 C33 C32 119.2(2) . . ?
C32 C33 Tb1 178.85(16) . 1_644 ?
O4 C25 Tb1 60.14(11) . 1_445 ?
O4 C25 O3 119.57(19) . . ?
O4 C25 C24 120.42(19) . . ?
O3 C25 Tb1 59.49(11) . 1_445 ?
O3 C25 C24 120.0(2) . . ?
C24 C25 Tb1 177.74(15) . 1_445 ?
C9 C10 N2 121.9(2) . . ?
C9 C10 C8 120.0(2) . . ?
C8 C10 N2 118.1(2) . . ?
O1 C4 O2 120.55(19) . . ?
O1 C4 C5 119.0(2) . . ?
O2 C4 C5 120.5(2) . . ?
C6 C5 C4 121.5(2) . . ?
C7 C5 C6 119.7(2) . . ?
C7 C5 C4 118.9(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C32 C31 H31 119.8 . . ?
C28 C31 C32 120.4(2) . . ?
C28 C31 H31 119.8 . . ?
C16 C15 C14 118.92(18) . . ?
C16 C15 C26 116.03(17) . . ?
C14 C15 C26 124.39(17) . . ?
C23 C20 H20 120.4 . . ?
C23 C20 C19 119.2(2) . . ?
C19 C20 H20 120.4 . . ?
C15 C14 H14 120.0 . . ?
C12 C14 C15 120.06(18) . . ?
C12 C14 H14 120.0 . . ?
C31 C28 H28 119.8 . . ?
C31 C28 C27 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C10 C8 H8 119.7 . . ?
C7 C8 C10 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C24 C22 H22 119.6 . . ?
C21 C22 C24 120.75(19) . . ?
C21 C22 H22 119.6 . . ?
C5 C7 H7 120.1 . . ?
C8 C7 C5 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C27 119.1(2) . . ?
C27 C29 H29 120.4 . . ?
C14 C12 C11 122.47(18) . . ?
C0AA C12 C14 120.26(18) . . ?
C0AA C12 C11 116.96(18) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C0AA C12 119.86(19) . . ?
C17 C0AA H0AA 120.1 . . ?
C12 C0AA H0AA 120.1 . . ?
O9 C26 N3 123.20(18) . . ?
O9 C26 C15 120.36(18) . . ?
N3 C26 C15 116.26(17) . . ?
C28 C27 N3 116.77(19) . . ?
C29 C27 N3 123.33(19) . . ?
C29 C27 C28 119.70(19) . . ?
O10 C1 N1 123.2(2) . . ?
O10 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C20 C19 N4 124.10(19) . . ?
C21 C19 N4 116.39(19) . . ?
C21 C19 C20 119.50(19) . . ?
C22 C21 C19 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C19 C21 H21 119.9 . . ?
O7 C11 N2 123.4(2) . . ?
O7 C11 C12 122.2(2) . . ?
N2 C11 C12 114.42(18) . . ?
C34 N5 C35 111.0(5) . . ?
C36 N5 C35 120.6(4) . . ?
C36 N5 C34 128.2(5) . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C36 H36 118.6 . . ?
O12 C36 N5 122.8(6) . . ?
O12 C36 H36 118.6 . . ?

_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 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.873
####################################################################### 
# 
# 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_szg294
_database_code_depnum_ccdc_archive 'CCDC 2343227'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33.48 H29 Eu N3.52 O11, C0.52 N0.48, C4 H9 N O'
_chemical_formula_sum            'C38 H38 Eu N5 O12'
_chemical_formula_weight         908.69
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1492(10)
_cell_length_b                   12.5031(12)
_cell_length_c                   14.8728(14)
_cell_angle_alpha                88.1470(10)
_cell_angle_beta                 72.7660(10)
_cell_angle_gamma                67.4740(10)
_cell_volume                     1821.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.236
_cell_measurement_theta_min      2.297
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0445 before and 0.0330 after correction. The Ratio of minimum to maximum transmission is 0.9311. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_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    1.657
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11930
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.664
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6742
_reflns_number_total             8545
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.017
_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)+(0.0328P)²+1.6453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(N5A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N5A)=Sof(C32A)=1-FVAR(1)
 Sof(N5)=Sof(C32)=FVAR(1)
4.a Rotating group:
 O11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N1(H1), C28(H28), C26(H26), C3(H3A), C25(H25), C27(H27),
 C17(H17), C5(H5), C12(H12), C18(H18), C19(H19), C20(H20), C10(H10), C6(H6),
 C14(H14), C4(H4)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_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
Eu1 Eu -0.04318(2) 0.73669(2) 1.05272(2) 0.02421(7) Uani 1 1 d . . . . .
O6 O 1.7364(3) 0.7575(3) 0.1619(2) 0.0445(9) Uani 1 1 d . . . . .
O2 O 0.1612(3) 0.7334(3) 0.9394(2) 0.0459(9) Uani 1 1 d . . . . .
O5 O 1.9085(3) 0.5934(3) 0.1557(2) 0.0337(7) Uani 1 1 d . . . . .
O1 O 0.1773(3) 0.5694(3) 1.0017(2) 0.0353(8) Uani 1 1 d . . . . .
O7 O 0.8511(3) 0.6108(3) 0.7291(2) 0.0440(9) Uani 1 1 d . . . . .
O9 O 1.2362(3) 0.6261(3) 0.4968(2) 0.0338(7) Uani 1 1 d . . . . .
O10 O -0.1707(4) 0.8676(3) 0.9698(3) 0.0472(9) Uani 1 1 d . . . A 1
O4 O 1.0518(3) -0.2305(3) 0.1775(2) 0.0373(8) Uani 1 1 d . . . . .
O11 O -0.0865(4) 0.6170(3) 0.9492(3) 0.0555(10) Uani 1 1 d . . . . .
H11A H -0.124473 0.573806 0.981922 0.083 Uiso 1 1 d GR . . . .
H11B H -0.009775 0.567795 0.913466 0.083 Uiso 1 1 d GR . . . .
O3 O 0.9169(3) -0.0792(3) 0.1280(2) 0.0428(9) Uani 1 1 d . . . . .
O8 O 1.2643(3) 0.1171(3) 0.3975(2) 0.0411(8) Uani 1 1 d . . . . .
N2 N 1.4168(3) 0.4663(3) 0.4154(2) 0.0249(8) Uani 1 1 d . . . . .
H2 H 1.448571 0.391536 0.409110 0.030 Uiso 1 1 calc R . . . .
N5 N -0.2688(17) 0.9269(13) 0.9183(13) 0.079(5) Uani 0.519(17) 1 d . U P A 1
N3 N 1.0343(4) 0.1890(3) 0.4302(3) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.958321 0.239578 0.465435 0.037 Uiso 1 1 calc R . . . .
N1 N 0.8034(3) 0.4498(3) 0.7554(2) 0.0278(8) Uani 1 1 d . . . . .
H1 H 0.842472 0.375199 0.749872 0.033 Uiso 1 1 calc R . . . .
C28 C 1.5506(4) 0.6800(4) 0.2926(3) 0.0325(10) Uani 1 1 d . . . . .
H28 H 1.520703 0.758862 0.284046 0.039 Uiso 1 1 calc R . . . .
C1 C 0.2351(5) 0.6289(4) 0.9502(3) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.3835(4) 0.5826(4) 0.9033(3) 0.0271(9) Uani 1 1 d . . . . .
C26 C 1.6401(4) 0.4465(4) 0.3191(3) 0.0266(9) Uani 1 1 d . . . . .
H26 H 1.670667 0.367566 0.327382 0.032 Uiso 1 1 calc R . . . .
C22 C 0.9909(4) -0.1215(4) 0.1799(3) 0.0284(10) Uani 1 1 d . . . . .
C16 C 1.0291(4) 0.1089(4) 0.3670(3) 0.0292(10) Uani 1 1 d . . . . .
C3 C 0.4669(4) 0.4682(4) 0.9076(3) 0.0316(10) Uani 1 1 d . . . . .
H3A H 0.429266 0.419181 0.942107 0.038 Uiso 1 1 calc R . . . .
C9 C 1.0079(4) 0.4408(3) 0.6305(3) 0.0221(8) Uani 1 1 d . . . . .
C25 C 1.4594(4) 0.6368(4) 0.3485(3) 0.0328(10) Uani 1 1 d . . . . .
H25 H 1.368808 0.686207 0.376752 0.039 Uiso 1 1 calc R . . . .
C27 C 1.7299(4) 0.4917(4) 0.2640(3) 0.0276(10) Uani 1 1 d . . . . .
H27 H 1.821005 0.442967 0.236661 0.033 Uiso 1 1 calc R . . . .
C21 C 1.0061(4) -0.0419(4) 0.2449(3) 0.0294(10) Uani 1 1 d . . . . .
C23 C 1.2896(4) 0.5208(4) 0.4746(3) 0.0237(9) Uani 1 1 d . . . . .
C17 C 0.9476(5) 0.1523(4) 0.3089(4) 0.0390(12) Uani 1 1 d . . . . .
H17 H 0.900432 0.232122 0.310687 0.047 Uiso 1 1 calc R . . . .
C5 C 0.5813(4) 0.6145(4) 0.8065(3) 0.0323(10) Uani 1 1 d . . . . .
H5 H 0.618820 0.664842 0.774148 0.039 Uiso 1 1 calc R . . . .
C30 C 1.7816(4) 0.6557(4) 0.1868(3) 0.0275(10) Uani 1 1 d . . . . .
C12 C 1.2286(4) 0.3439(3) 0.4674(3) 0.0225(9) Uani 1 1 d . . . . .
H12 H 1.304177 0.309569 0.414508 0.027 Uiso 1 1 calc R . . . .
C31 C -0.2682(8) 1.0849(6) 0.9913(4) 0.077(2) Uani 1 1 d . . . A 1
H31A H -0.338595 1.116202 1.050540 0.116 Uiso 1 1 calc GR . . A 1
H31B H -0.244475 1.146038 0.960864 0.116 Uiso 1 1 calc GR . . A 1
H31C H -0.189281 1.026433 1.002426 0.116 Uiso 1 1 calc GR . . A 1
C34 C -0.2948(8) 0.8496(6) 0.8567(5) 0.083(2) Uani 1 1 d . . . A 1
H34A H -0.230090 0.771040 0.852189 0.124 Uiso 1 1 calc GR . . A 1
H34B H -0.285134 0.876212 0.794671 0.124 Uiso 1 1 calc GR . . A 1
H34C H -0.385583 0.852363 0.884026 0.124 Uiso 1 1 calc GR . . A 1
C11 C 1.1347(4) 0.2926(3) 0.4995(3) 0.0220(9) Uani 1 1 d . . . . .
C29 C 1.6864(4) 0.6078(4) 0.2489(3) 0.0247(9) Uani 1 1 d . . . . .
C18 C 1.1009(5) -0.0100(4) 0.3631(3) 0.0387(12) Uani 1 1 d . . . . .
H18 H 1.157497 -0.039661 0.400737 0.046 Uiso 1 1 calc R . . . .
C24 C 1.5037(4) 0.5188(4) 0.3623(3) 0.0245(9) Uani 1 1 d . . . . .
C19 C 1.0881(5) -0.0838(4) 0.3034(3) 0.0362(11) Uani 1 1 d . . . . .
H19 H 1.135288 -0.163567 0.301967 0.043 Uiso 1 1 calc R . . . .
C8 C 0.8819(4) 0.5080(4) 0.7109(3) 0.0254(9) Uani 1 1 d . . . . .
C20 C 0.9358(5) 0.0778(4) 0.2482(4) 0.0396(12) Uani 1 1 d . . . . .
H20 H 0.880875 0.107782 0.209582 0.048 Uiso 1 1 calc R . . . .
C13 C 1.2100(4) 0.4464(3) 0.5141(3) 0.0223(9) Uani 1 1 d . . . . .
C10 C 1.0250(4) 0.3395(3) 0.5815(3) 0.0234(9) Uani 1 1 d . . . . .
H10 H 0.963693 0.303862 0.603568 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6063(4) 0.4262(4) 0.8609(3) 0.0295(10) Uani 1 1 d . . . . .
H6 H 0.660846 0.349121 0.863850 0.035 Uiso 1 1 calc R . . . .
C33 C -0.4119(7) 1.0818(6) 0.8742(5) 0.085(2) Uani 1 1 d . . . A 1
H33A H -0.371521 1.044542 0.810937 0.128 Uiso 1 1 calc GR . . A 1
H33B H -0.430313 1.163252 0.872492 0.128 Uiso 1 1 calc GR . . A 1
H33C H -0.495658 1.071697 0.903169 0.128 Uiso 1 1 calc GR . . A 1
C7 C 0.6651(4) 0.4988(4) 0.8096(3) 0.0265(9) Uani 1 1 d . . . . .
C32 C -0.3236(13) 0.9708(14) 0.8943(9) 0.043(4) Uani 0.519(17) 1 d . U P A 2
C14 C 1.0986(4) 0.4937(3) 0.5951(3) 0.0228(9) Uani 1 1 d . . . . .
H14 H 1.084821 0.562713 0.626140 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4431(4) 0.6538(4) 0.8514(3) 0.0330(10) Uani 1 1 d . . . . .
H4 H 0.387929 0.730169 0.847033 0.040 Uiso 1 1 calc R . . . .
C15 C 1.1525(4) 0.1906(4) 0.4382(3) 0.0263(9) Uani 1 1 d . . . . .
O12 O 1.5521(4) 0.2241(3) 0.3602(3) 0.0530(10) Uani 1 1 d . . . . .
N4 N 1.6066(5) 0.1246(6) 0.3891(4) 0.0871(19) Uani 1 1 d . . . . .
C36 C 1.6232(5) 0.0294(4) 0.3481(3) 0.0343(11) Uani 1 1 d . . . . .
C38 C 1.6556(7) 0.1205(6) 0.4768(4) 0.078(2) Uani 1 1 d . . . . .
H38A H 1.630173 0.198373 0.502479 0.117 Uiso 1 1 calc GR . . . .
H38B H 1.752987 0.080536 0.458697 0.117 Uiso 1 1 calc GR . . . .
H38C H 1.613848 0.080208 0.523732 0.117 Uiso 1 1 calc GR . . . .
C35 C 1.5794(5) 0.0363(5) 0.2644(4) 0.0522(15) Uani 1 1 d . . . . .
H35A H 1.496259 0.023492 0.279936 0.078 Uiso 1 1 calc GR . . . .
H35B H 1.648792 -0.021970 0.215848 0.078 Uiso 1 1 calc GR . . . .
H35C H 1.564095 0.111872 0.242111 0.078 Uiso 1 1 calc GR . . . .
C37 C 1.6871(6) -0.0841(5) 0.3790(4) 0.0599(16) Uani 1 1 d . . . . .
H37A H 1.784236 -0.106575 0.359253 0.090 Uiso 1 1 calc GR . . . .
H37B H 1.665583 -0.140174 0.351599 0.090 Uiso 1 1 calc GR . . . .
H37C H 1.653722 -0.080452 0.446704 0.090 Uiso 1 1 calc GR . . . .
N5A N -0.2448(10) 0.9640(12) 0.9524(7) 0.039(3) Uani 0.481(17) 1 d . U P A 2
C32A C -0.3197(12) 1.0308(11) 0.9280(9) 0.037(4) Uani 0.481(17) 1 d . U P A 1


_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
Eu1 O6 2.433(3) 1_356 ?
Eu1 O2 2.385(3) . ?
Eu1 O5 2.433(3) 1_356 ?
Eu1 O1 2.460(3) . ?
Eu1 O10 2.312(4) . ?
Eu1 O4 2.507(3) 1_466 ?
Eu1 O11 2.447(3) . ?
Eu1 O3 2.417(3) 1_466 ?
Eu1 C22 2.833(4) 1_466 ?
Eu1 C30 2.809(4) 1_356 ?
O6 C30 1.265(5) . ?
O2 C1 1.285(5) . ?
O5 C30 1.270(5) . ?
O1 C1 1.261(5) . ?
O7 C8 1.213(5) . ?
O9 C23 1.229(5) . ?
O10 N5 1.47(2) . ?
O4 C22 1.266(5) . ?
O11 H11A 0.8620 . ?
O11 H11B 0.8611 . ?
O3 C22 1.254(5) . ?
O8 C15 1.215(5) . ?
N2 H2 0.8600 . ?
N2 C23 1.345(5) . ?
N2 C24 1.412(5) . ?
N5 C34 1.51(2) . ?
N5 C32A 1.196(18) . ?
N3 H3 0.8600 . ?
N3 C16 1.425(5) . ?
N3 C15 1.366(5) . ?
N1 H1 0.8600 . ?
N1 C8 1.359(5) . ?
N1 C7 1.405(5) . ?
C28 H28 0.9300 . ?
C28 C25 1.381(6) . ?
C28 C29 1.392(6) . ?
C1 C2 1.473(6) . ?
C2 C3 1.387(6) . ?
C2 C4 1.391(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(6) . ?
C26 C24 1.396(5) . ?
C22 C21 1.497(6) . ?
C16 C17 1.387(6) . ?
C16 C18 1.385(6) . ?
C3 H3A 0.9300 . ?
C3 C6 1.389(6) . ?
C9 C8 1.508(5) . ?
C9 C10 1.401(5) . ?
C9 C14 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.395(6) . ?
C27 H27 0.9300 . ?
C27 C29 1.378(6) . ?
C21 C19 1.393(6) . ?
C21 C20 1.393(6) . ?
C23 C13 1.512(5) . ?
C17 H17 0.9300 . ?
C17 C20 1.384(6) . ?
C5 H5 0.9300 . ?
C5 C7 1.397(6) . ?
C5 C4 1.376(6) . ?
C30 C29 1.487(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.391(5) . ?
C12 C13 1.391(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32A 1.528(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C11 C10 1.393(5) . ?
C11 C15 1.506(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C13 C14 1.393(5) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.397(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32A 1.433(15) . ?
C32 N5A 1.384(15) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
O12 N4 1.282(7) . ?
N4 C36 1.278(7) . ?
N4 C38 1.549(8) . ?
C36 C35 1.455(7) . ?
C36 C37 1.453(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
O6 Eu1 O5 53.47(10) 1_356 1_356 ?
O6 Eu1 O1 131.77(11) 1_356 . ?
O6 Eu1 O4 95.33(12) 1_356 1_466 ?
O6 Eu1 O11 85.61(13) 1_356 . ?
O6 Eu1 C22 90.98(12) 1_356 1_466 ?
O6 Eu1 C30 26.70(11) 1_356 1_356 ?
O2 Eu1 O6 174.31(12) . 1_356 ?
O2 Eu1 O5 132.11(11) . 1_356 ?
O2 Eu1 O1 53.65(11) . . ?
O2 Eu1 O4 87.04(12) . 1_466 ?
O2 Eu1 O11 94.51(14) . . ?
O2 Eu1 O3 91.28(12) . 1_466 ?
O2 Eu1 C22 88.84(12) . 1_466 ?
O2 Eu1 C30 158.80(12) . 1_356 ?
O5 Eu1 O1 78.63(10) 1_356 . ?
O5 Eu1 O4 82.22(11) 1_356 1_466 ?
O5 Eu1 O11 77.73(12) 1_356 . ?
O5 Eu1 C22 100.54(12) 1_356 1_466 ?
O5 Eu1 C30 26.83(11) 1_356 1_356 ?
O1 Eu1 O4 82.05(10) . 1_466 ?
O1 Eu1 C22 104.32(12) . 1_466 ?
O1 Eu1 C30 105.15(12) . 1_356 ?
O10 Eu1 O6 84.65(13) . 1_356 ?
O10 Eu1 O2 89.88(13) . . ?
O10 Eu1 O5 131.31(12) . 1_356 ?
O10 Eu1 O1 132.41(12) . . ?
O10 Eu1 O4 130.58(11) . 1_466 ?
O10 Eu1 O11 75.15(12) . . ?
O10 Eu1 O3 78.17(12) . 1_466 ?
O10 Eu1 C22 104.17(13) . 1_466 ?
O10 Eu1 C30 107.86(13) . 1_356 ?
O4 Eu1 C22 26.52(11) 1_466 1_466 ?
O4 Eu1 C30 89.86(12) 1_466 1_356 ?
O11 Eu1 O1 78.33(12) . . ?
O11 Eu1 O4 154.26(11) . 1_466 ?
O11 Eu1 C22 176.57(13) . 1_466 ?
O11 Eu1 C30 79.46(13) . 1_356 ?
O3 Eu1 O6 86.08(12) 1_466 1_356 ?
O3 Eu1 O5 117.00(11) 1_466 1_356 ?
O3 Eu1 O1 125.49(11) 1_466 . ?
O3 Eu1 O4 52.64(10) 1_466 1_466 ?
O3 Eu1 O11 152.66(12) 1_466 . ?
O3 Eu1 C22 26.12(11) 1_466 1_466 ?
O3 Eu1 C30 103.43(12) 1_466 1_356 ?
C30 Eu1 C22 97.65(12) 1_356 1_466 ?
C30 O6 Eu1 93.5(2) . 1_754 ?
C1 O2 Eu1 95.1(3) . . ?
C30 O5 Eu1 93.4(3) . 1_754 ?
C1 O1 Eu1 92.3(3) . . ?
N5 O10 Eu1 164.0(6) . . ?
C22 O4 Eu1 91.3(3) . 1_644 ?
Eu1 O11 H11A 110.4 . . ?
Eu1 O11 H11B 109.2 . . ?
H11A O11 H11B 103.7 . . ?
C22 O3 Eu1 95.8(3) . 1_644 ?
C23 N2 H2 116.6 . . ?
C23 N2 C24 126.9(4) . . ?
C24 N2 H2 116.6 . . ?
O10 N5 C34 116.4(10) . . ?
C32A N5 O10 117.8(19) . . ?
C32A N5 C34 126(2) . . ?
C16 N3 H3 118.0 . . ?
C15 N3 H3 118.0 . . ?
C15 N3 C16 124.0(3) . . ?
C8 N1 H1 116.6 . . ?
C8 N1 C7 126.8(4) . . ?
C7 N1 H1 116.6 . . ?
C25 C28 H28 119.3 . . ?
C25 C28 C29 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
O2 C1 C2 119.5(4) . . ?
O1 C1 O2 118.4(4) . . ?
O1 C1 C2 122.1(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 C4 118.2(4) . . ?
C4 C2 C1 119.8(4) . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C24 120.3(4) . . ?
C24 C26 H26 119.8 . . ?
O4 C22 Eu1 62.2(2) . 1_644 ?
O4 C22 C21 120.3(4) . . ?
O3 C22 Eu1 58.0(2) . 1_644 ?
O3 C22 O4 120.2(4) . . ?
O3 C22 C21 119.5(4) . . ?
C21 C22 Eu1 177.4(3) . 1_644 ?
C17 C16 N3 118.3(4) . . ?
C18 C16 N3 122.1(4) . . ?
C18 C16 C17 119.6(4) . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C6 120.6(4) . . ?
C6 C3 H3A 119.7 . . ?
C10 C9 C8 123.3(4) . . ?
C14 C9 C8 116.7(4) . . ?
C14 C9 C10 119.2(3) . . ?
C28 C25 H25 120.2 . . ?
C28 C25 C24 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C27 H27 119.5 . . ?
C29 C27 C26 120.9(4) . . ?
C29 C27 H27 119.5 . . ?
C19 C21 C22 122.0(4) . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 C19 118.4(4) . . ?
O9 C23 N2 123.5(4) . . ?
O9 C23 C13 119.5(3) . . ?
N2 C23 C13 117.0(4) . . ?
C16 C17 H17 119.7 . . ?
C20 C17 C16 120.6(4) . . ?
C20 C17 H17 119.7 . . ?
C7 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C7 119.8(4) . . ?
O6 C30 Eu1 59.8(2) . 1_754 ?
O6 C30 O5 119.4(4) . . ?
O6 C30 C29 120.3(4) . . ?
O5 C30 Eu1 59.8(2) . 1_754 ?
O5 C30 C29 120.3(4) . . ?
C29 C30 Eu1 173.8(3) . 1_754 ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32A C31 H31A 109.5 . . ?
C32A C31 H31B 109.5 . . ?
C32A C31 H31C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 C15 116.9(3) . . ?
C10 C11 C15 122.5(4) . . ?
C28 C29 C30 120.3(4) . . ?
C27 C29 C28 118.7(4) . . ?
C27 C29 C30 121.0(4) . . ?
C16 C18 H18 120.2 . . ?
C19 C18 C16 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C26 C24 N2 117.3(4) . . ?
C25 C24 N2 123.6(4) . . ?
C25 C24 C26 119.1(4) . . ?
C21 C19 H19 119.2 . . ?
C18 C19 C21 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
O7 C8 N1 123.4(4) . . ?
O7 C8 C9 119.7(4) . . ?
N1 C8 C9 116.8(4) . . ?
C21 C20 H20 119.9 . . ?
C17 C20 C21 120.2(4) . . ?
C17 C20 H20 119.9 . . ?
C12 C13 C23 124.0(4) . . ?
C12 C13 C14 118.6(4) . . ?
C14 C13 C23 116.6(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C3 C6 H6 119.7 . . ?
C3 C6 C7 120.5(4) . . ?
C7 C6 H6 119.7 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32A C33 H33A 109.5 . . ?
C32A C33 H33B 109.5 . . ?
C32A C33 H33C 109.5 . . ?
C5 C7 N1 122.4(4) . . ?
C6 C7 N1 118.6(4) . . ?
C6 C7 C5 118.8(4) . . ?
C9 C14 C13 121.8(4) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C2 C4 H4 119.0 . . ?
C5 C4 C2 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
O8 C15 N3 122.9(4) . . ?
O8 C15 C11 122.2(4) . . ?
N3 C15 C11 115.0(3) . . ?
O12 N4 C38 118.0(6) . . ?
C36 N4 O12 122.8(6) . . ?
C36 N4 C38 119.1(6) . . ?
N4 C36 C35 117.6(5) . . ?
N4 C36 C37 123.3(6) . . ?
C37 C36 C35 119.0(5) . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C32A C31 113.7(17) . . ?
N5 C32A C33 114.3(18) . . ?
C33 C32A C31 131.8(10) . . ?

_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_szg296
_database_code_depnum_ccdc_archive 'CCDC 2343229'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33.55 H29 N3.45 O11 Tb, C0.45 N0.55, C4 H9 N O'
_chemical_formula_sum            'C38 H38 N5 O12 Tb'
_chemical_formula_weight         915.65
_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'

_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                   11.1070(6)
_cell_length_b                   12.4752(7)
_cell_length_c                   14.8652(8)
_cell_angle_alpha                88.3540(10)
_cell_angle_beta                 72.8610(10)
_cell_angle_gamma                67.5570(10)
_cell_volume                     1811.00(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.487
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0511 before and 0.0268 after correction. The Ratio of minimum to maximum transmission is 0.8866. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_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    1.679
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11913
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.060
_diffrn_reflns_theta_min         1.440
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7375
_reflns_number_total             8543
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.103
_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     535
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.028
_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)+(0.0336P)²+1.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N5) \\sim Ueq, Uanis(N5A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Sof(C31A)=Sof(N5A)=1-FVAR(1)
 Sof(N5)=Sof(C31)=FVAR(1)
4.a Rotating group:
 O11(H11A)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), N3(H3), C4(H4), C3(H3A), C27(H27), C21(H21), C24(H24),
 C17(H17), C6(H6), C5(H5), C26(H26), C10(H10), C29(H29), C12(H12), C14(H14),
 C18(H18), C20(H20)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C38(H38A,H38B,
 H38C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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 1.04319(2) 0.26419(2) -0.05292(2) 0.02337(6) Uani 1 1 d . . . . .
O3 O 0.1498(3) 0.3879(2) 0.2715(2) 0.0452(7) Uani 1 1 d . . . . .
O8 O -0.0522(3) 1.2330(2) 0.82294(19) 0.0364(6) Uani 1 1 d . . . . .
O4 O -0.2365(2) 0.3730(2) 0.50301(18) 0.0331(6) Uani 1 1 d . . . . .
O2 O 0.8246(2) 0.4297(2) -0.00273(18) 0.0348(6) Uani 1 1 d . . . . .
O6 O -0.7372(3) 0.2423(2) 0.8399(2) 0.0422(7) Uani 1 1 d . . . . .
O9 O 0.0833(3) 1.0815(2) 0.8725(2) 0.0403(7) Uani 1 1 d . . . . .
O5 O -0.2651(2) 0.8839(2) 0.6026(2) 0.0401(7) Uani 1 1 d . . . . .
O7 O -0.9095(2) 0.4066(2) 0.84560(18) 0.0331(6) Uani 1 1 d . . . . .
O11 O 1.0853(4) 0.3838(3) 0.0490(3) 0.0537(9) Uani 1 1 d . . . . .
H11A H 1.012074 0.418996 0.094248 0.081 Uiso 1 1 d GR . . . .
O1 O 0.8412(3) 0.2656(2) 0.0596(2) 0.0437(7) Uani 1 1 d . . . . .
O10 O 1.1687(3) 0.1343(2) 0.0303(2) 0.0456(7) Uani 1 1 d . . . A 2
N5 N 1.3172(11) -0.0254(12) 0.0696(9) 0.059(4) Uani 0.452(18) 1 d . U P A 2
N2 N -0.4176(3) 0.5336(2) 0.58511(19) 0.0240(6) Uani 1 1 d . . . . .
H2 H -0.449378 0.608450 0.592031 0.029 Uiso 1 1 calc R . . . .
N1 N 0.1974(3) 0.5498(2) 0.2444(2) 0.0290(6) Uani 1 1 d . . . . .
H1 H 0.158335 0.624541 0.249900 0.035 Uiso 1 1 calc R . . . .
N3 N -0.0348(3) 0.8121(2) 0.5698(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H 0.041376 0.761598 0.534415 0.036 Uiso 1 1 calc R . . . .
C9 C -0.0076(3) 0.5589(3) 0.3697(2) 0.0220(6) Uani 1 1 d . . . . .
C23 C -0.1525(3) 0.8100(3) 0.5617(2) 0.0253(7) Uani 1 1 d . . . . .
C2 C 0.6180(3) 0.4162(3) 0.0963(2) 0.0263(7) Uani 1 1 d . . . . .
C16 C -0.5045(3) 0.4805(3) 0.6379(2) 0.0225(7) Uani 1 1 d . . . . .
C4 C 0.5590(4) 0.3452(3) 0.1476(3) 0.0327(8) Uani 1 1 d . . . . .
H4 H 0.614753 0.268692 0.151616 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3362(3) 0.5000(3) 0.1905(2) 0.0254(7) Uani 1 1 d . . . . .
C3 C 0.5344(4) 0.5307(3) 0.0919(2) 0.0306(8) Uani 1 1 d . . . . .
H3A H 0.572417 0.579644 0.057424 0.037 Uiso 1 1 calc R . . . .
C27 C -0.0889(4) 1.0856(3) 0.6981(3) 0.0353(8) Uani 1 1 d . . . . .
H27 H -0.136849 1.165499 0.700189 0.042 Uiso 1 1 calc R . . . .
C21 C -0.4593(3) 0.3624(3) 0.6523(3) 0.0308(8) Uani 1 1 d . . . . .
H21 H -0.368312 0.313015 0.624365 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0515(4) 0.8490(3) 0.6915(3) 0.0402(10) Uani 1 1 d . . . . .
H24 H 0.098389 0.769008 0.689863 0.048 Uiso 1 1 calc R . . . .
C13 C -0.2101(3) 0.5531(3) 0.4860(2) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.7675(3) 0.3697(3) 0.0487(2) 0.0294(8) Uani 1 1 d . . . . .
C17 C -0.6406(3) 0.5524(3) 0.6814(2) 0.0276(7) Uani 1 1 d . . . . .
H17 H -0.671034 0.631429 0.672932 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3944(3) 0.5731(3) 0.1386(2) 0.0291(7) Uani 1 1 d . . . . .
H6 H 0.339356 0.650126 0.135329 0.035 Uiso 1 1 calc R . . . .
C33 C 1.4108(6) -0.0802(5) 0.1250(5) 0.0835(19) Uani 1 1 d . . . A 2
H33A H 1.360799 -0.063143 0.191223 0.125 Uiso 1 1 calc GR . . A 2
H33B H 1.481428 -0.050258 0.110883 0.125 Uiso 1 1 calc GR . . A 2
H33C H 1.451280 -0.163004 0.109205 0.125 Uiso 1 1 calc GR . . A 2
C5 C 0.4197(3) 0.3838(3) 0.1932(3) 0.0314(8) Uani 1 1 d . . . . .
H5 H 0.382253 0.333210 0.225260 0.038 Uiso 1 1 calc R . . . .
C22 C -0.7825(3) 0.3439(3) 0.8151(2) 0.0269(7) Uani 1 1 d . . . . .
C28 C -0.0066(3) 1.0436(3) 0.7556(2) 0.0267(7) Uani 1 1 d . . . . .
C11 C -0.1347(3) 0.7074(3) 0.5009(2) 0.0229(7) Uani 1 1 d . . . . .
C19 C -0.6870(3) 0.3913(3) 0.7518(2) 0.0250(7) Uani 1 1 d . . . . .
C30 C 0.0090(3) 1.1237(3) 0.8205(2) 0.0277(7) Uani 1 1 d . . . . .
C26 C -0.1014(4) 1.0111(3) 0.6372(3) 0.0373(9) Uani 1 1 d . . . . .
H26 H -0.158051 1.040868 0.599583 0.045 Uiso 1 1 calc R . . . .
C10 C -0.0246(3) 0.6599(3) 0.4190(2) 0.0234(7) Uani 1 1 d . . . . .
H10 H 0.037416 0.695192 0.397267 0.028 Uiso 1 1 calc R . . . .
C29 C 0.0631(4) 0.9241(3) 0.7530(3) 0.0376(9) Uani 1 1 d . . . . .
H29 H 0.117366 0.894257 0.792195 0.045 Uiso 1 1 calc R . . . .
C12 C -0.2291(3) 0.6561(3) 0.5326(2) 0.0219(6) Uani 1 1 d . . . . .
H12 H -0.305278 0.690814 0.585226 0.026 Uiso 1 1 calc R . . . .
C25 C -0.0290(3) 0.8923(3) 0.6328(3) 0.0283(7) Uani 1 1 d . . . . .
C32 C 1.2635(7) -0.0822(5) 0.0075(4) 0.0763(17) Uani 1 1 d . . . A 2
H32A H 1.327200 -0.103658 -0.055200 0.114 Uiso 1 1 calc GR . . A 2
H32B H 1.176258 -0.027638 0.004694 0.114 Uiso 1 1 calc GR . . A 2
H32C H 1.253652 -0.150370 0.034371 0.114 Uiso 1 1 calc GR . . A 2
C14 C -0.0985(3) 0.5055(3) 0.4050(2) 0.0233(7) Uani 1 1 d . . . . .
H14 H -0.084592 0.436171 0.373851 0.028 Uiso 1 1 calc R . . . .
C31 C 1.2410(10) 0.0366(9) 0.0446(7) 0.023(2) Uani 0.452(18) 1 d . U P A 1
C15 C -0.2898(3) 0.4792(3) 0.5250(2) 0.0230(7) Uani 1 1 d . . . . .
C34 C 1.2969(7) 0.1519(5) 0.1436(5) 0.0845(19) Uani 1 1 d . . . A 2
H34A H 1.393321 0.134258 0.120536 0.127 Uiso 1 1 calc GR . . A 2
H34B H 1.273999 0.128938 0.206488 0.127 Uiso 1 1 calc GR . . A 2
H34C H 1.247021 0.234058 0.144303 0.127 Uiso 1 1 calc GR . . A 2
C18 C -0.7309(3) 0.5087(3) 0.7368(2) 0.0269(7) Uani 1 1 d . . . . .
H18 H -0.822043 0.557943 0.764354 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1185(3) 0.4913(3) 0.2888(2) 0.0252(7) Uani 1 1 d . . . . .
C20 C -0.5510(3) 0.3196(3) 0.7086(3) 0.0322(8) Uani 1 1 d . . . . .
H20 H -0.520801 0.240746 0.717714 0.039 Uiso 1 1 calc R . . . .
O12 O -0.5542(3) 0.7770(2) 0.6403(2) 0.0514(8) Uani 1 1 d . . . . .
N4 N -0.6244(4) 0.9698(3) 0.6510(3) 0.0527(10) Uani 1 1 d . . . . .
C35 C -0.6067(4) 0.8722(4) 0.6103(3) 0.0532(12) Uani 1 1 d . . . . .
C38 C -0.6870(5) 1.0843(4) 0.6204(4) 0.0576(13) Uani 1 1 d . . . . .
H38A H -0.648557 1.082290 0.553285 0.086 Uiso 1 1 calc GR . . . .
H38B H -0.669748 1.140648 0.651807 0.086 Uiso 1 1 calc GR . . . .
H38C H -0.783931 1.105584 0.636135 0.086 Uiso 1 1 calc GR . . . .
C36 C -0.6573(7) 0.8803(5) 0.5239(4) 0.0764(17) Uani 1 1 d . . . . .
H36A H -0.593307 0.893718 0.470097 0.115 Uiso 1 1 calc GR . . . .
H36B H -0.745135 0.943499 0.536452 0.115 Uiso 1 1 calc GR . . . .
H36C H -0.665272 0.808699 0.511028 0.115 Uiso 1 1 calc GR . . . .
C37 C -0.5786(5) 0.9630(4) 0.7361(3) 0.0535(12) Uani 1 1 d . . . . .
H37A H -0.656954 0.988536 0.791668 0.080 Uiso 1 1 calc GR . . . .
H37B H -0.528858 1.012142 0.732091 0.080 Uiso 1 1 calc GR . . . .
H37C H -0.520434 0.884007 0.739391 0.080 Uiso 1 1 calc GR . . . .
C31A C 1.2551(13) 0.0786(15) 0.0720(11) 0.060(4) Uani 0.548(18) 1 d . U P A 2
N5A N 1.3162(8) 0.0362(9) 0.1049(6) 0.046(3) Uani 0.548(18) 1 d . U P A 1
H11B H 1.134(10) 0.397(10) 0.049(8) 0.21(5) 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
Tb1 O8 2.487(2) 1_644 ?
Tb1 O2 2.431(2) . ?
Tb1 O6 2.407(2) 1_754 ?
Tb1 O9 2.388(2) 1_644 ?
Tb1 O7 2.409(2) 1_754 ?
Tb1 O11 2.413(3) . ?
Tb1 O1 2.364(2) . ?
Tb1 O10 2.297(3) . ?
Tb1 C22 2.775(3) 1_754 ?
Tb1 C30 2.807(3) 1_644 ?
O3 C8 1.214(4) . ?
O8 C30 1.267(4) . ?
O4 C15 1.234(4) . ?
O2 C1 1.261(4) . ?
O6 C22 1.261(4) . ?
O9 C30 1.256(4) . ?
O5 C23 1.220(4) . ?
O7 C22 1.268(4) . ?
O11 H11A 0.8538 . ?
O11 H11B 0.62(10) . ?
O1 C1 1.280(4) . ?
O10 C31A 1.267(15) . ?
N5 C33 1.468(12) . ?
N5 C32 1.547(17) . ?
N5 C31A 1.210(16) . ?
N2 H2 0.8600 . ?
N2 C16 1.414(4) . ?
N2 C15 1.351(4) . ?
N1 H1 0.8600 . ?
N1 C7 1.405(4) . ?
N1 C8 1.362(4) . ?
N3 H3 0.8600 . ?
N3 C23 1.358(4) . ?
N3 C25 1.421(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.386(4) . ?
C9 C8 1.511(4) . ?
C23 C11 1.504(4) . ?
C2 C4 1.380(5) . ?
C2 C3 1.387(5) . ?
C2 C1 1.480(4) . ?
C16 C21 1.396(5) . ?
C16 C17 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C7 C6 1.400(5) . ?
C7 C5 1.398(5) . ?
C3 H3A 0.9300 . ?
C3 C6 1.392(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(5) . ?
C27 C26 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(5) . ?
C24 H24 0.9300 . ?
C24 C29 1.393(5) . ?
C24 C25 1.385(5) . ?
C13 C12 1.390(4) . ?
C13 C14 1.392(4) . ?
C13 C15 1.504(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C6 H6 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C5 H5 0.9300 . ?
C22 C19 1.490(4) . ?
C28 C30 1.497(5) . ?
C28 C29 1.388(5) . ?
C11 C10 1.393(4) . ?
C11 C12 1.391(4) . ?
C19 C18 1.391(5) . ?
C19 C20 1.387(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(5) . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C14 H14 0.9300 . ?
C31 N5A 1.392(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C31A 1.69(2) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
O12 C35 1.242(5) . ?
N4 C35 1.295(6) . ?
N4 C38 1.456(5) . ?
N4 C37 1.485(6) . ?
C35 C36 1.534(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
O8 Tb1 C22 89.82(10) 1_644 1_754 ?
O8 Tb1 C30 26.82(9) 1_644 1_644 ?
O2 Tb1 O8 81.56(9) . 1_644 ?
O2 Tb1 C22 105.23(9) . 1_754 ?
O2 Tb1 C30 104.10(9) . 1_644 ?
O6 Tb1 O8 95.62(10) 1_754 1_644 ?
O6 Tb1 O2 132.12(8) 1_754 . ?
O6 Tb1 O7 54.08(8) 1_754 1_754 ?
O6 Tb1 O11 85.55(12) 1_754 . ?
O6 Tb1 C22 26.98(9) 1_754 1_754 ?
O6 Tb1 C30 91.03(10) 1_754 1_644 ?
O9 Tb1 O8 53.25(8) 1_644 1_644 ?
O9 Tb1 O2 125.54(9) 1_644 . ?
O9 Tb1 O6 85.88(10) 1_644 1_754 ?
O9 Tb1 O7 117.17(9) 1_644 1_754 ?
O9 Tb1 O11 152.85(11) 1_644 . ?
O9 Tb1 C22 103.42(10) 1_644 1_754 ?
O9 Tb1 C30 26.43(9) 1_644 1_644 ?
O7 Tb1 O8 81.86(9) 1_754 1_644 ?
O7 Tb1 O2 78.38(8) 1_754 . ?
O7 Tb1 O11 77.40(12) 1_754 . ?
O7 Tb1 C22 27.16(9) 1_754 1_754 ?
O7 Tb1 C30 100.45(10) 1_754 1_644 ?
O11 Tb1 O8 153.44(10) . 1_644 ?
O11 Tb1 O2 78.18(11) . . ?
O11 Tb1 C22 79.23(13) . 1_754 ?
O11 Tb1 C30 176.58(12) . 1_644 ?
O1 Tb1 O8 87.18(10) . 1_644 ?
O1 Tb1 O2 54.27(9) . . ?
O1 Tb1 O6 173.31(9) . 1_754 ?
O1 Tb1 O9 90.96(10) . 1_644 ?
O1 Tb1 O7 132.50(9) . 1_754 ?
O1 Tb1 O11 94.68(13) . . ?
O1 Tb1 C22 159.50(10) . 1_754 ?
O1 Tb1 C30 88.74(10) . 1_644 ?
O10 Tb1 O2 132.16(10) . . ?
O10 Tb1 O11 75.50(11) . . ?
O10 Tb1 O1 88.93(10) . . ?
O10 Tb1 C30 104.37(10) . 1_644 ?
C22 Tb1 C30 97.63(10) 1_754 1_644 ?
C30 O8 Tb1 90.8(2) . 1_466 ?
C1 O2 Tb1 91.9(2) . . ?
C22 O6 Tb1 93.05(19) . 1_356 ?
C30 O9 Tb1 95.7(2) . 1_466 ?
C22 O7 Tb1 92.8(2) . 1_356 ?
Tb1 O11 H11A 109.4 . . ?
Tb1 O11 H11B 136(10) . . ?
H11A O11 H11B 114.1 . . ?
C1 O1 Tb1 94.5(2) . . ?
C31A O10 Tb1 165.6(9) . . ?
C33 N5 C32 129.6(10) . . ?
C31A N5 C33 124.5(15) . . ?
C31A N5 C32 105.6(14) . . ?
C16 N2 H2 116.6 . . ?
C15 N2 H2 116.6 . . ?
C15 N2 C16 126.9(3) . . ?
C7 N1 H1 116.8 . . ?
C8 N1 H1 116.8 . . ?
C8 N1 C7 126.4(3) . . ?
C23 N3 H3 117.8 . . ?
C23 N3 C25 124.4(3) . . ?
C25 N3 H3 117.8 . . ?
C10 C9 C8 123.6(3) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 C8 116.3(3) . . ?
O5 C23 N3 122.8(3) . . ?
O5 C23 C11 122.0(3) . . ?
N3 C23 C11 115.2(3) . . ?
C4 C2 C3 118.5(3) . . ?
C4 C2 C1 119.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C21 C16 N2 123.6(3) . . ?
C17 C16 N2 117.2(3) . . ?
C17 C16 C21 119.1(3) . . ?
C2 C4 H4 118.8 . . ?
C2 C4 C5 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C6 C7 N1 117.9(3) . . ?
C5 C7 N1 122.5(3) . . ?
C5 C7 C6 119.3(3) . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C6 120.7(3) . . ?
C6 C3 H3A 119.6 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C26 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C29 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C29 120.7(3) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 C15 124.0(3) . . ?
C14 C13 C15 116.5(3) . . ?
O2 C1 O1 118.9(3) . . ?
O2 C1 C2 121.9(3) . . ?
O1 C1 C2 119.2(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C7 C6 H6 120.0 . . ?
C3 C6 C7 120.0(3) . . ?
C3 C6 H6 120.0 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C5 C7 119.1(3) . . ?
C4 C5 H5 120.5 . . ?
C7 C5 H5 120.5 . . ?
O6 C22 Tb1 59.98(17) . 1_356 ?
O6 C22 O7 119.9(3) . . ?
O6 C22 C19 120.2(3) . . ?
O7 C22 Tb1 60.09(17) . 1_356 ?
O7 C22 C19 119.9(3) . . ?
C19 C22 Tb1 174.7(2) . 1_356 ?
C27 C28 C30 121.7(3) . . ?
C27 C28 C29 118.9(3) . . ?
C29 C28 C30 119.4(3) . . ?
C10 C11 C23 122.4(3) . . ?
C12 C11 C23 117.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C18 C19 C22 120.9(3) . . ?
C20 C19 C22 120.6(3) . . ?
C20 C19 C18 118.5(3) . . ?
O8 C30 Tb1 62.37(18) . 1_466 ?
O8 C30 C28 120.4(3) . . ?
O9 C30 Tb1 57.82(17) . 1_466 ?
O9 C30 O8 120.2(3) . . ?
O9 C30 C28 119.4(3) . . ?
C28 C30 Tb1 177.1(3) . 1_466 ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C24 C25 N3 118.5(3) . . ?
C26 C25 N3 122.0(3) . . ?
C26 C25 C24 119.5(3) . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C14 C13 121.6(3) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O4 C15 N2 123.0(3) . . ?
O4 C15 C13 119.7(3) . . ?
N2 C15 C13 117.3(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31A C34 H34A 109.5 . . ?
C31A C34 H34B 109.5 . . ?
C31A C34 H34C 109.5 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
O3 C8 N1 123.6(3) . . ?
O3 C8 C9 119.6(3) . . ?
N1 C8 C9 116.6(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C35 N4 C38 125.1(4) . . ?
C35 N4 C37 116.7(4) . . ?
C38 N4 C37 118.2(4) . . ?
O12 C35 N4 122.3(5) . . ?
O12 C35 C36 121.4(4) . . ?
N4 C35 C36 116.3(5) . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O10 C31A C34 119.7(13) . . ?
N5 C31A O10 130(2) . . ?
N5 C31A C34 110.7(14) . . ?

_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_szg295
_database_code_depnum_ccdc_archive 'CCDC 2343228'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33.47 H29 Gd N3.53 O11, C0.53 N0.47, C4 H9 N O'
_chemical_formula_sum            'C38 H38 Gd N5 O12'
_chemical_formula_weight         913.98
_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'
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'

_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                   11.1418(10)
_cell_length_b                   12.4730(12)
_cell_length_c                   14.8926(14)
_cell_angle_alpha                88.0870(10)
_cell_angle_beta                 72.7110(10)
_cell_angle_gamma                67.4860(10)
_cell_volume                     1817.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.544
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0503 before and 0.0309 after correction. The Ratio of minimum to maximum transmission is 0.8373. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_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    1.670
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10493
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.251
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5890
_reflns_number_total             7227
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N4) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Sof(C31A)=Sof(N4A)=1-FVAR(1)
 Sof(N4)=Sof(C31)=FVAR(1)
4.a Rotating group:
 O11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N2(H2), C25(H25), C14(H14), C4(H4), C26(H26), C17(H17),
 C12(H12), C10(H10), C5(H5), C18(H18), C6(H6), C20(H20), C27(H27), C19(H19),
 C3(H3A), C28(H28)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H,HA,HB),
 C38(HC,HD,HE), C35(HF,HG,HH)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.04249(2) 0.73635(2) 1.05325(2) 0.02550(9) Uani 1 1 d . . . . .
O9 O 1.2647(3) 0.1166(3) 0.3976(3) 0.0390(10) Uani 1 1 d . . . . .
O2 O 0.1608(4) 0.7340(3) 0.9402(3) 0.0461(11) Uani 1 1 d . . . . .
O5 O 0.9177(4) -0.0793(3) 0.1283(3) 0.0410(10) Uani 1 1 d . . . . .
O10 O -0.1693(4) 0.8673(3) 0.9703(3) 0.0458(10) Uani 1 1 d . . . A 1
O8 O 1.2368(3) 0.6261(3) 0.4969(3) 0.0318(9) Uani 1 1 d . . . . .
O3 O 1.7365(4) 0.7581(3) 0.1620(3) 0.0431(10) Uani 1 1 d . . . . .
O1 O 0.1769(3) 0.5700(3) 1.0028(3) 0.0360(9) Uani 1 1 d . . . . .
O4 O 1.9086(3) 0.5930(3) 0.1550(3) 0.0344(9) Uani 1 1 d . . . . .
O11 O -0.0829(5) 0.6166(4) 0.9491(3) 0.0588(12) Uani 1 1 d . . . . .
H11A H -0.130193 0.579759 0.981807 0.088 Uiso 1 1 d GR . . . .
H11B H -0.006289 0.561776 0.918728 0.088 Uiso 1 1 d GR . . . .
O6 O 1.0517(4) -0.2312(3) 0.1781(3) 0.0368(9) Uani 1 1 d . . . . .
O7 O 0.8503(4) 0.6118(3) 0.7279(3) 0.0453(11) Uani 1 1 d . . . . .
N1 N 0.8038(4) 0.4498(3) 0.7551(3) 0.0295(10) Uani 1 1 d . . . . .
H1 H 0.843354 0.374997 0.749700 0.035 Uiso 1 1 calc R . . . .
N3 N 1.0345(4) 0.1880(3) 0.4300(3) 0.0299(10) Uani 1 1 d . . . . .
H3 H 0.958590 0.238423 0.465442 0.036 Uiso 1 1 calc R . . . .
N2 N 1.4169(4) 0.4661(3) 0.4153(3) 0.0228(9) Uani 1 1 d . . . . .
H2 H 1.448255 0.391281 0.408192 0.027 Uiso 1 1 calc R . . . .
N4 N -0.3168(12) 0.9638(13) 0.8944(9) 0.047(4) Uani 0.53(2) 1 d . U P A 1
C29 C 1.6869(5) 0.6087(4) 0.2485(3) 0.0248(11) Uani 1 1 d . . . . .
C31 C -0.2539(17) 0.9217(16) 0.9270(14) 0.058(5) Uani 0.53(2) 1 d . U P A 2
C21 C 1.0066(5) -0.0426(4) 0.2446(4) 0.0264(11) Uani 1 1 d . . . . .
C23 C 1.2897(5) 0.5205(4) 0.4757(3) 0.0227(10) Uani 1 1 d . . . . .
C25 C 1.4603(5) 0.6369(4) 0.3483(4) 0.0313(12) Uani 1 1 d . . . . .
H25 H 1.369868 0.686596 0.376954 0.038 Uiso 1 1 calc R . . . .
C1 C 0.2334(5) 0.6299(5) 0.9518(4) 0.0309(12) Uani 1 1 d . . . . .
C14 C 1.0247(4) 0.3407(4) 0.5812(3) 0.0221(10) Uani 1 1 d . . . . .
H14 H 0.962996 0.305286 0.603359 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4425(5) 0.6539(5) 0.8514(4) 0.0337(13) Uani 1 1 d . . . . .
H4 H 0.386974 0.730217 0.846648 0.040 Uiso 1 1 calc R . . . .
C11 C 1.2099(4) 0.4469(4) 0.5137(3) 0.0202(10) Uani 1 1 d . . . . .
C26 C 1.6397(5) 0.4469(4) 0.3192(4) 0.0279(11) Uani 1 1 d . . . . .
H26 H 1.670247 0.367903 0.327834 0.033 Uiso 1 1 calc R . . . .
C24 C 1.5041(5) 0.5190(4) 0.3624(3) 0.0221(10) Uani 1 1 d . . . . .
C17 C 0.9483(5) 0.1510(4) 0.3090(4) 0.0389(14) Uani 1 1 d . . . . .
H17 H 0.901102 0.230955 0.310538 0.047 Uiso 1 1 calc R . . . .
C12 C 1.2285(4) 0.3437(4) 0.4673(3) 0.0213(10) Uani 1 1 d . . . . .
H12 H 1.304659 0.308978 0.414869 0.026 Uiso 1 1 calc R . . . .
C32 C -0.2627(9) 1.0805(7) 0.9930(6) 0.075(2) Uani 1 1 d . . . A 1
H32A H -0.354638 1.117757 1.034065 0.113 Uiso 1 1 calc GR . . A 1
H32B H -0.247301 1.127187 0.941626 0.113 Uiso 1 1 calc GR . . A 1
H32C H -0.199964 1.072072 1.027660 0.113 Uiso 1 1 calc GR . . A 1
C10 C 1.0982(5) 0.4941(4) 0.5949(3) 0.0223(10) Uani 1 1 d . . . . .
H10 H 1.084498 0.563135 0.626180 0.027 Uiso 1 1 calc R . . . .
C33 C -0.4116(9) 1.0806(7) 0.8749(7) 0.088(3) Uani 1 1 d . . . A 1
H33A H -0.372983 1.097309 0.812041 0.132 Uiso 1 1 calc GR . . A 1
H33B H -0.423275 1.140443 0.919487 0.132 Uiso 1 1 calc GR . . A 1
H33C H -0.498719 1.078146 0.880905 0.132 Uiso 1 1 calc GR . . A 1
C9 C 1.0072(4) 0.4409(4) 0.6301(3) 0.0206(10) Uani 1 1 d . . . . .
C5 C 0.5804(5) 0.6153(4) 0.8062(4) 0.0308(12) Uani 1 1 d . . . . .
H5 H 0.617800 0.665757 0.773745 0.037 Uiso 1 1 calc R . . . .
C34 C -0.2969(10) 0.8519(7) 0.8560(6) 0.085(3) Uani 1 1 d . . . A 1
H34A H -0.382252 0.842449 0.875015 0.128 Uiso 1 1 calc GR . . A 1
H34B H -0.231851 0.791664 0.879064 0.128 Uiso 1 1 calc GR . . A 1
H34C H -0.263409 0.846897 0.788360 0.128 Uiso 1 1 calc GR . . A 1
C22 C 0.9900(5) -0.1215(4) 0.1811(4) 0.0278(11) Uani 1 1 d . . . . .
C2 C 0.3831(5) 0.5832(4) 0.9038(3) 0.0279(11) Uani 1 1 d . . . . .
C18 C 1.1008(6) -0.0104(5) 0.3632(4) 0.0373(13) Uani 1 1 d . . . . .
H18 H 1.157186 -0.040593 0.400865 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6057(5) 0.4269(4) 0.8613(4) 0.0302(12) Uani 1 1 d . . . . .
H6 H 0.660444 0.349920 0.865112 0.036 Uiso 1 1 calc R . . . .
C20 C 0.9367(6) 0.0768(5) 0.2485(4) 0.0370(13) Uani 1 1 d . . . . .
H20 H 0.881685 0.107209 0.210007 0.044 Uiso 1 1 calc R . . . .
C27 C 1.7292(5) 0.4916(4) 0.2636(4) 0.0267(11) Uani 1 1 d . . . . .
H27 H 1.819980 0.442225 0.235652 0.032 Uiso 1 1 calc R . . . .
C19 C 1.0881(6) -0.0838(4) 0.3024(4) 0.0360(13) Uani 1 1 d . . . . .
H19 H 1.136190 -0.163719 0.300256 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4668(5) 0.4685(4) 0.9073(4) 0.0303(12) Uani 1 1 d . . . . .
H3A H 0.429002 0.418872 0.941040 0.036 Uiso 1 1 calc R . . . .
C13 C 1.1345(5) 0.2923(4) 0.4987(3) 0.0214(10) Uani 1 1 d . . . . .
C16 C 1.0287(5) 0.1087(4) 0.3675(4) 0.0296(12) Uani 1 1 d . . . . .
C28 C 1.5514(5) 0.6800(4) 0.2916(4) 0.0318(12) Uani 1 1 d . . . . .
H28 H 1.520952 0.758814 0.282238 0.038 Uiso 1 1 calc R . . . .
C30 C 1.7831(5) 0.6556(4) 0.1853(4) 0.0281(11) Uani 1 1 d . . . . .
C15 C 1.1535(5) 0.1899(4) 0.4380(4) 0.0260(11) Uani 1 1 d . . . . .
C8 C 0.8817(5) 0.5082(4) 0.7107(3) 0.0247(11) Uani 1 1 d . . . . .
C7 C 0.6643(5) 0.4987(4) 0.8096(3) 0.0271(11) Uani 1 1 d . . . . .
O12 O 1.5529(4) 0.2229(3) 0.3603(3) 0.0501(11) Uani 1 1 d . . . . .
N5 N 1.6235(5) 0.0303(4) 0.3494(4) 0.0501(14) Uani 1 1 d . . . . .
C37 C 1.5789(6) 0.0365(6) 0.2643(4) 0.0498(16) Uani 1 1 d . . . . .
H H 1.540370 0.116470 0.251601 0.075 Uiso 1 1 calc GR . . . .
HA H 1.511356 0.003574 0.274983 0.075 Uiso 1 1 calc GR . . . .
HB H 1.655932 -0.006371 0.211218 0.075 Uiso 1 1 calc GR . . . .
C36 C 1.6067(6) 0.1266(6) 0.3899(5) 0.0515(17) Uani 1 1 d . . . . .
C38 C 1.6868(7) -0.0845(5) 0.3795(5) 0.0577(19) Uani 1 1 d . . . . .
HC H 1.660564 -0.138981 0.354244 0.087 Uiso 1 1 calc GR . . . .
HD H 1.657127 -0.080839 0.447188 0.087 Uiso 1 1 calc GR . . . .
HE H 1.784307 -0.109525 0.356818 0.087 Uiso 1 1 calc GR . . . .
C35 C 1.6558(9) 0.1198(7) 0.4762(5) 0.076(2) Uani 1 1 d . . . . .
HF H 1.635383 0.197048 0.500892 0.114 Uiso 1 1 calc GR . . . .
HG H 1.752628 0.075702 0.458239 0.114 Uiso 1 1 calc GR . . . .
HH H 1.610303 0.082344 0.523687 0.114 Uiso 1 1 calc GR . . . .
C31A C -0.2417(12) 0.9653(12) 0.9556(8) 0.023(3) Uani 0.47(2) 1 d . U P A 1
N4A N -0.3173(14) 1.0245(15) 0.9280(11) 0.060(5) Uani 0.47(2) 1 d . 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
Gd1 O2 2.378(3) . ?
Gd1 O5 2.414(4) 1_466 ?
Gd1 O10 2.308(4) . ?
Gd1 O3 2.431(3) 1_356 ?
Gd1 O1 2.444(3) . ?
Gd1 O4 2.422(3) 1_356 ?
Gd1 O11 2.434(4) . ?
Gd1 O6 2.502(4) 1_466 ?
Gd1 C22 2.833(5) 1_466 ?
Gd1 C30 2.784(5) 1_356 ?
O9 C15 1.207(6) . ?
O2 C1 1.279(6) . ?
O5 C22 1.252(6) . ?
O10 C31A 1.235(14) . ?
O8 C23 1.227(6) . ?
O3 C30 1.262(6) . ?
O1 C1 1.253(6) . ?
O4 C30 1.258(6) . ?
O11 H11A 0.8636 . ?
O11 H11B 0.8629 . ?
O6 C22 1.270(6) . ?
O7 C8 1.217(6) . ?
N1 H1 0.8600 . ?
N1 C8 1.353(6) . ?
N1 C7 1.416(6) . ?
N3 H3 0.8600 . ?
N3 C16 1.413(6) . ?
N3 C15 1.374(6) . ?
N2 H2 0.8600 . ?
N2 C23 1.351(6) . ?
N2 C24 1.414(6) . ?
N4 C33 1.517(15) . ?
N4 C34 1.436(17) . ?
N4 C31A 1.414(16) . ?
C29 C27 1.386(7) . ?
C29 C28 1.384(7) . ?
C29 C30 1.491(6) . ?
C31 N4A 1.20(2) . ?
C21 C22 1.485(7) . ?
C21 C20 1.385(7) . ?
C21 C19 1.381(7) . ?
C23 C11 1.499(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(7) . ?
C25 C28 1.382(7) . ?
C1 C2 1.485(7) . ?
C14 H14 0.9300 . ?
C14 C9 1.386(6) . ?
C14 C13 1.401(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C4 C2 1.384(7) . ?
C11 C12 1.395(6) . ?
C11 C10 1.396(6) . ?
C26 H26 0.9300 . ?
C26 C24 1.388(6) . ?
C26 C27 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C20 1.378(7) . ?
C17 C16 1.381(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31A 1.465(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C9 C8 1.506(6) . ?
C5 H5 0.9300 . ?
C5 C7 1.405(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C2 C3 1.387(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(7) . ?
C18 C16 1.385(7) . ?
C6 H6 0.9300 . ?
C6 C3 1.383(7) . ?
C6 C7 1.387(7) . ?
C20 H20 0.9300 . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C3 H3A 0.9300 . ?
C13 C15 1.501(7) . ?
C28 H28 0.9300 . ?
O12 C36 1.252(8) . ?
N5 C37 1.483(8) . ?
N5 C36 1.284(8) . ?
N5 C38 1.457(7) . ?
C37 H 0.9600 . ?
C37 HA 0.9600 . ?
C37 HB 0.9600 . ?
C36 C35 1.527(10) . ?
C38 HC 0.9600 . ?
C38 HD 0.9600 . ?
C38 HE 0.9600 . ?
C35 HF 0.9600 . ?
C35 HG 0.9600 . ?
C35 HH 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
O2 Gd1 O5 91.09(14) . 1_466 ?
O2 Gd1 O3 173.73(13) . 1_356 ?
O2 Gd1 O1 53.90(12) . . ?
O2 Gd1 O4 132.46(12) . 1_356 ?
O2 Gd1 O11 93.84(17) . . ?
O2 Gd1 O6 87.33(14) . 1_466 ?
O2 Gd1 C22 89.18(15) . 1_466 ?
O2 Gd1 C30 159.12(14) . 1_356 ?
O5 Gd1 O3 85.95(14) 1_466 1_356 ?
O5 Gd1 O1 125.34(13) 1_466 . ?
O5 Gd1 O4 117.32(13) 1_466 1_356 ?
O5 Gd1 O11 152.89(14) 1_466 . ?
O5 Gd1 O6 52.70(12) 1_466 1_466 ?
O5 Gd1 C22 26.07(13) 1_466 1_466 ?
O5 Gd1 C30 103.66(14) 1_466 1_356 ?
O10 Gd1 O2 89.48(14) . . ?
O10 Gd1 O5 78.20(14) . 1_466 ?
O10 Gd1 O3 84.51(14) . 1_356 ?
O10 Gd1 O1 132.36(14) . . ?
O10 Gd1 O4 131.13(13) . 1_356 ?
O10 Gd1 O11 75.20(15) . . ?
O10 Gd1 O6 130.69(13) . 1_466 ?
O10 Gd1 C22 104.19(15) . 1_466 ?
O10 Gd1 C30 107.77(15) . 1_356 ?
O3 Gd1 O1 132.09(12) 1_356 . ?
O3 Gd1 O11 86.36(16) 1_356 . ?
O3 Gd1 O6 95.23(14) 1_356 1_466 ?
O3 Gd1 C22 90.57(14) 1_356 1_466 ?
O3 Gd1 C30 26.93(13) 1_356 1_356 ?
O1 Gd1 O6 81.98(13) . 1_466 ?
O1 Gd1 C22 104.43(14) . 1_466 ?
O1 Gd1 C30 105.22(13) . 1_356 ?
O4 Gd1 O3 53.70(12) 1_356 1_356 ?
O4 Gd1 O1 78.68(11) 1_356 . ?
O4 Gd1 O11 77.77(15) 1_356 . ?
O4 Gd1 O6 82.41(12) 1_356 1_466 ?
O4 Gd1 C22 100.67(14) 1_356 1_466 ?
O4 Gd1 C30 26.83(13) 1_356 1_356 ?
O11 Gd1 O1 77.95(14) . . ?
O11 Gd1 O6 154.11(13) . 1_466 ?
O11 Gd1 C22 176.91(16) . 1_466 ?
O11 Gd1 C30 79.81(16) . 1_356 ?
O6 Gd1 C22 26.63(13) 1_466 1_466 ?
O6 Gd1 C30 89.96(14) 1_466 1_356 ?
C30 Gd1 C22 97.59(14) 1_356 1_466 ?
C1 O2 Gd1 94.3(3) . . ?
C22 O5 Gd1 96.0(3) . 1_644 ?
C31A O10 Gd1 154.2(7) . . ?
C30 O3 Gd1 92.3(3) . 1_754 ?
C1 O1 Gd1 91.9(3) . . ?
C30 O4 Gd1 92.8(3) . 1_754 ?
Gd1 O11 H11A 110.2 . . ?
Gd1 O11 H11B 109.3 . . ?
H11A O11 H11B 103.8 . . ?
C22 O6 Gd1 91.4(3) . 1_644 ?
C8 N1 H1 116.5 . . ?
C8 N1 C7 126.9(4) . . ?
C7 N1 H1 116.5 . . ?
C16 N3 H3 117.8 . . ?
C15 N3 H3 117.8 . . ?
C15 N3 C16 124.4(4) . . ?
C23 N2 H2 116.5 . . ?
C23 N2 C24 127.0(4) . . ?
C24 N2 H2 116.5 . . ?
C34 N4 C33 125.6(11) . . ?
C31A N4 C33 117.1(12) . . ?
C31A N4 C34 117.4(12) . . ?
C27 C29 C30 121.0(4) . . ?
C28 C29 C27 117.9(4) . . ?
C28 C29 C30 121.1(5) . . ?
C20 C21 C22 119.8(5) . . ?
C19 C21 C22 122.3(4) . . ?
C19 C21 C20 117.8(5) . . ?
O8 C23 N2 122.9(4) . . ?
O8 C23 C11 119.9(4) . . ?
N2 C23 C11 117.1(4) . . ?
C24 C25 H25 120.1 . . ?
C28 C25 H25 120.1 . . ?
C28 C25 C24 119.8(5) . . ?
O2 C1 C2 118.7(5) . . ?
O1 C1 O2 119.4(4) . . ?
O1 C1 C2 121.8(5) . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C2 122.4(5) . . ?
C2 C4 H4 118.8 . . ?
C12 C11 C23 124.5(4) . . ?
C12 C11 C10 118.4(4) . . ?
C10 C11 C23 116.5(4) . . ?
C24 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C24 120.5(5) . . ?
C25 C24 N2 123.8(4) . . ?
C26 C24 N2 117.2(4) . . ?
C26 C24 C25 118.9(4) . . ?
C20 C17 H17 119.4 . . ?
C20 C17 C16 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31A C32 H32A 109.5 . . ?
C31A C32 H32B 109.5 . . ?
C31A C32 H32C 109.5 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.1 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C9 C8 123.8(4) . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 C8 116.4(4) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C7 119.2(5) . . ?
C7 C5 H5 120.4 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C22 Gd1 57.9(3) . 1_644 ?
O5 C22 O6 119.9(5) . . ?
O5 C22 C21 119.7(4) . . ?
O6 C22 Gd1 62.0(3) . 1_644 ?
O6 C22 C21 120.4(5) . . ?
C21 C22 Gd1 177.2(4) . 1_644 ?
C4 C2 C1 120.1(5) . . ?
C4 C2 C3 118.0(5) . . ?
C3 C2 C1 121.9(5) . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C16 119.3(5) . . ?
C16 C18 H18 120.4 . . ?
C3 C6 H6 119.6 . . ?
C3 C6 C7 120.7(5) . . ?
C7 C6 H6 119.6 . . ?
C21 C20 H20 119.8 . . ?
C17 C20 C21 120.5(5) . . ?
C17 C20 H20 119.8 . . ?
C29 C27 H27 119.4 . . ?
C26 C27 C29 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C21 C19 C18 122.3(5) . . ?
C21 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C2 C3 H3A 119.6 . . ?
C6 C3 C2 120.8(5) . . ?
C6 C3 H3A 119.6 . . ?
C14 C13 C15 123.4(4) . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 C15 117.0(4) . . ?
C17 C16 N3 119.1(4) . . ?
C17 C16 C18 118.9(5) . . ?
C18 C16 N3 121.9(5) . . ?
C29 C28 H28 119.2 . . ?
C25 C28 C29 121.6(5) . . ?
C25 C28 H28 119.2 . . ?
O3 C30 Gd1 60.7(2) . 1_754 ?
O3 C30 C29 119.1(4) . . ?
O4 C30 Gd1 60.3(2) . 1_754 ?
O4 C30 O3 120.9(4) . . ?
O4 C30 C29 120.1(5) . . ?
C29 C30 Gd1 174.7(4) . 1_754 ?
O9 C15 N3 122.8(5) . . ?
O9 C15 C13 122.5(4) . . ?
N3 C15 C13 114.6(4) . . ?
O7 C8 N1 123.6(4) . . ?
O7 C8 C9 119.6(4) . . ?
N1 C8 C9 116.6(4) . . ?
C5 C7 N1 121.9(4) . . ?
C6 C7 N1 119.0(4) . . ?
C6 C7 C5 118.8(4) . . ?
C36 N5 C37 117.5(6) . . ?
C36 N5 C38 124.7(6) . . ?
C38 N5 C37 117.7(6) . . ?
N5 C37 H 109.5 . . ?
N5 C37 HA 109.5 . . ?
N5 C37 HB 109.5 . . ?
H C37 HA 109.5 . . ?
H C37 HB 109.5 . . ?
HA C37 HB 109.5 . . ?
O12 C36 N5 121.9(7) . . ?
O12 C36 C35 120.6(6) . . ?
N5 C36 C35 117.5(7) . . ?
N5 C38 HC 109.5 . . ?
N5 C38 HD 109.5 . . ?
N5 C38 HE 109.5 . . ?
HC C38 HD 109.5 . . ?
HC C38 HE 109.5 . . ?
HD C38 HE 109.5 . . ?
C36 C35 HF 109.5 . . ?
C36 C35 HG 109.5 . . ?
C36 C35 HH 109.5 . . ?
HF C35 HG 109.5 . . ?
HF C35 HH 109.5 . . ?
HG C35 HH 109.5 . . ?
O10 C31A N4 113.6(11) . . ?
O10 C31A C32 130.1(11) . . ?
N4 C31A C32 116.3(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
