# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Eu2b
_database_code_depnum_ccdc_archive 'CCDC 2284082'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2023-07-22 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H46 Eu2 F12 O16'
_chemical_formula_sum            'C58 H46 Eu2 F12 O16'
_chemical_formula_weight         1530.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.1101(15)
_cell_length_b                   12.1486(17)
_cell_length_c                   13.7123(18)
_cell_angle_alpha                112.931(10)
_cell_angle_beta                 93.700(11)
_cell_angle_gamma                97.746(12)
_cell_volume                     1524.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14152
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.59
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    15.489
_exptl_absorpt_correction_T_max  0.1890
_exptl_absorpt_correction_T_min  0.0179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13374
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.520
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'DECTRIS PILATUS 300K'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4215
_reflns_number_total             5434
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         5.524
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.410
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.213
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.2792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Eu1-H3A = Eu1-H3B
 3 with sigma of 0.02
 C17-C4 = C17-C2 = C25-C15 = C22-C15 = C22-C12 = C28-C9 = C9-C5 = C10-C5 = C11-
 C10 = C12-C3
 1.5 with sigma of 0.0002
3.a Rotating group:
 O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C29(H29)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.12044(7) 0.64070(6) 0.12098(5) 0.0186(3) Uani 1 1 d D . . . .
O1 O 0.3181(9) -0.1754(8) -0.0977(8) 0.029(2) Uani 1 1 d . . . . .
F1 F 0.0715(11) 0.4142(8) 0.4079(7) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.2823(9) 0.8185(8) 0.1740(7) 0.0249(19) Uani 1 1 d . . . . .
O3 O 0.1747(9) 0.6530(8) -0.0471(7) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.191161 0.675101 -0.098778 0.045 Uiso 1 1 d DGR . . . .
H3B H 0.252541 0.649211 -0.014718 0.045 Uiso 1 1 d DGR . . . .
O4 O 0.0482(9) 0.2386(8) -0.0985(7) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.3206(9) 0.5996(7) 0.1786(8) 0.029(2) Uani 1 1 d . . . . .
F2 F 0.5626(12) 0.5200(10) 0.1698(11) 0.074(4) Uani 1 1 d . . . . .
F3 F 0.0560(16) 0.3187(9) 0.2395(8) 0.075(4) Uani 1 1 d . . . . .
O6 O 0.0223(9) 0.5170(7) 0.2049(7) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.1097(9) 0.7608(8) 0.3022(7) 0.028(2) Uani 1 1 d . . . . .
O8 O 0.1029(8) 0.4355(8) -0.0091(7) 0.0240(18) Uani 1 1 d . . . . .
F4 F 0.6382(11) 0.6602(8) 0.3235(11) 0.077(4) Uani 1 1 d . . . . .
F5 F -0.1184(12) 0.3771(11) 0.3128(11) 0.075(4) Uani 1 1 d . . . . .
F6 F 0.4703(12) 0.5231(10) 0.3061(12) 0.077(4) Uani 1 1 d . . . . .
C1 C 0.3054(14) -0.0579(12) -0.0680(10) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.2684(11) 0.1831(4) -0.0020(10) 0.029(3) Uani 1 1 d D . . . .
C3 C 0.4014(13) 1.0003(4) 0.3055(9) 0.026(3) Uani 1 1 d D . . . .
C4 C 0.1289(7) 0.3294(8) -0.0292(6) 0.021(2) Uani 1 1 d D . . . .
C5 C 0.0926(15) 0.6339(4) 0.3986(5) 0.037(3) Uani 1 1 d D . . . .
H5 H 0.108521 0.628996 0.465730 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3164(15) 1.0650(12) 0.2806(12) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.245388 1.023614 0.223681 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1856(13) 0.1009(11) 0.0259(11) 0.025(3) Uani 1 1 d . . . . .
H7 H 0.115475 0.127226 0.067488 0.030 Uiso 1 1 calc R . . . .
C8 C 0.2044(14) -0.0173(12) -0.0060(11) 0.030(3) Uani 1 1 d . . . . .
H8 H 0.147987 -0.071660 0.014466 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0449(13) 0.5238(4) 0.2970(4) 0.028(3) Uani 1 1 d D . . . .
C10 C 0.1131(13) 0.7524(4) 0.3866(5) 0.027(3) Uani 1 1 d D . . . .
C11 C 0.1300(13) 0.8627(7) 0.4895(6) 0.027(3) Uani 1 1 d D . . . .
C12 C 0.3728(8) 0.8652(4) 0.2445(7) 0.034(3) Uani 1 1 d D . . . .
C13 C 0.3707(14) 0.1432(12) -0.0631(11) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.427524 0.197718 -0.083090 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4336(18) 1.2529(13) 0.4164(13) 0.044(4) Uani 1 1 d . . . . .
H14 H 0.442908 1.338299 0.454391 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4262(7) 0.6609(3) 0.2343(8) 0.029(3) Uani 1 1 d D . . . .
C16 C 0.3290(16) 1.1886(13) 0.3348(13) 0.037(3) Uani 1 1 d . . . . .
H16 H 0.265514 1.230346 0.316227 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2471(7) 0.3120(4) 0.0318(7) 0.033(3) Uani 1 1 d D . . . .
H17A H 0.329403 0.360608 0.024053 0.039 Uiso 1 1 calc R . . . .
H17B H 0.235407 0.344370 0.108426 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1609(13) 0.9724(12) 0.4798(11) 0.026(3) Uani 1 1 d . . . . .
H18 H 0.170834 0.973734 0.411802 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1123(15) 0.8621(13) 0.5890(11) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.091397 0.787387 0.596490 0.040 Uiso 1 1 calc R . . . .
C20 C 0.1605(15) 1.0783(14) 0.6676(11) 0.035(3) Uani 1 1 d . . . . .
H20 H 0.173566 1.152325 0.729254 0.042 Uiso 1 1 calc R . . . .
C21 C 0.3894(14) 0.0244(12) -0.0946(11) 0.030(3) Uani 1 1 d . . . . .
H21 H 0.460600 -0.001770 -0.135031 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4641(8) 0.7966(3) 0.2800(7) 0.027(3) Uani 1 1 d D . . . .
H22 H 0.542924 0.837448 0.329453 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5098(14) 1.0628(13) 0.3881(11) 0.031(3) Uani 1 1 d . . . . .
H23 H 0.570970 1.019125 0.406777 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5262(16) 1.1864(13) 0.4410(12) 0.037(3) Uani 1 1 d . . . . .
H24 H 0.600553 1.228325 0.494892 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5275(8) 0.5936(7) 0.2602(10) 0.048(5) Uani 1 1 d D . . . .
C26 C 0.4067(16) -0.2241(13) -0.1733(12) 0.036(3) Uani 1 1 d . . . . .
H26A H 0.388993 -0.203565 -0.234708 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.392425 -0.312548 -0.197141 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.500047 -0.189871 -0.140216 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.1255(16) 0.9717(15) 0.6776(11) 0.039(4) Uani 1 1 d . . . . .
H27 H 0.109915 0.971867 0.745268 0.047 Uiso 1 1 calc R . . . .
C28 C 0.0160(16) 0.4101(5) 0.3163(7) 0.035(3) Uani 1 1 d D . . . .
C29 C 0.1772(14) 1.0809(12) 0.5703(12) 0.034(3) Uani 1 1 d . . . . .
H29 H 0.199898 1.156333 0.564451 0.041 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
Eu1 Eu1 4.0620(15) 2_565 ?
Eu1 O2 2.354(8) . ?
Eu1 O3 2.458(8) . ?
Eu1 H3B 2.3854 . ?
Eu1 O4 2.472(9) 2_565 ?
Eu1 O5 2.311(9) . ?
Eu1 O6 2.378(9) . ?
Eu1 O7 2.360(9) . ?
Eu1 O8 2.489(8) 2_565 ?
Eu1 O8 2.409(8) . ?
Eu1 C4 2.875(6) 2_565 ?
O1 C1 1.350(16) . ?
O1 C26 1.419(17) . ?
F1 C28 1.322(13) . ?
O2 C12 1.188(11) . ?
O3 H3A 0.8682 . ?
O3 H3B 0.8942 . ?
O4 C4 1.275(12) . ?
O5 C15 1.231(11) . ?
F2 C25 1.319(16) . ?
F3 C28 1.331(14) . ?
O6 C9 1.238(11) . ?
O7 C10 1.200(11) . ?
O8 C4 1.276(12) . ?
F4 C25 1.320(12) . ?
F5 C28 1.356(19) . ?
F6 C25 1.341(17) . ?
C1 C8 1.39(2) . ?
C1 C21 1.396(18) . ?
C2 C7 1.399(17) . ?
C2 C13 1.392(19) . ?
C2 C17 1.5000(3) . ?
C3 C6 1.351(19) . ?
C3 C12 1.5000(3) . ?
C3 C23 1.417(18) . ?
C4 C17 1.5000(3) . ?
C5 H5 0.9500 . ?
C5 C9 1.5000(3) . ?
C5 C10 1.5000(3) . ?
C6 H6 0.9500 . ?
C6 C16 1.375(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(19) . ?
C8 H8 0.9500 . ?
C9 C28 1.5000(3) . ?
C10 C11 1.5000(3) . ?
C11 C18 1.387(17) . ?
C11 C19 1.391(17) . ?
C12 C22 1.5000(3) . ?
C13 H13 0.9500 . ?
C13 C21 1.380(19) . ?
C14 H14 0.9500 . ?
C14 C16 1.39(2) . ?
C14 C24 1.42(2) . ?
C15 C22 1.5000(3) . ?
C15 C25 1.5000(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C29 1.394(19) . ?
C19 H19 0.9500 . ?
C19 C27 1.39(2) . ?
C20 H20 0.9500 . ?
C20 C27 1.36(2) . ?
C20 C29 1.37(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Eu1 Eu1 H3B 84.9 2_565 . ?
O2 Eu1 Eu1 147.8(2) . 2_565 ?
O2 Eu1 O3 75.3(3) . . ?
O2 Eu1 H3B 65.7 . . ?
O2 Eu1 O4 87.2(3) . 2_565 ?
O2 Eu1 O6 136.0(3) . . ?
O2 Eu1 O7 71.9(3) . . ?
O2 Eu1 O8 134.4(3) . . ?
O2 Eu1 O8 134.8(3) . 2_565 ?
O2 Eu1 C4 110.7(3) . 2_565 ?
O3 Eu1 Eu1 72.6(2) . 2_565 ?
O3 Eu1 H3B 21.2 . . ?
O3 Eu1 O4 80.4(3) . 2_565 ?
O3 Eu1 O8 78.2(3) . 2_565 ?
O3 Eu1 C4 76.4(3) . 2_565 ?
O4 Eu1 Eu1 84.7(2) 2_565 2_565 ?
O4 Eu1 H3B 98.7 2_565 . ?
O4 Eu1 O8 52.4(3) 2_565 2_565 ?
O4 Eu1 C4 26.2(3) 2_565 2_565 ?
O5 Eu1 Eu1 115.9(2) . 2_565 ?
O5 Eu1 O2 72.6(3) . . ?
O5 Eu1 O3 100.2(3) . . ?
O5 Eu1 H3B 79.3 . . ?
O5 Eu1 O4 158.8(3) . 2_565 ?
O5 Eu1 O6 83.9(3) . . ?
O5 Eu1 O7 86.6(3) . . ?
O5 Eu1 O8 148.7(3) . 2_565 ?
O5 Eu1 O8 81.6(3) . . ?
O5 Eu1 C4 174.1(3) . 2_565 ?
O6 Eu1 Eu1 76.0(2) . 2_565 ?
O6 Eu1 O3 146.8(3) . . ?
O6 Eu1 H3B 145.8 . . ?
O6 Eu1 O4 107.3(3) . 2_565 ?
O6 Eu1 O8 75.1(3) . . ?
O6 Eu1 O8 81.5(3) . 2_565 ?
O6 Eu1 C4 96.3(3) . 2_565 ?
O7 Eu1 Eu1 136.7(2) . 2_565 ?
O7 Eu1 O3 142.7(3) . . ?
O7 Eu1 H3B 137.5 . . ?
O7 Eu1 O4 80.7(3) . 2_565 ?
O7 Eu1 O6 70.1(3) . . ?
O7 Eu1 O8 113.8(3) . 2_565 ?
O7 Eu1 O8 144.2(3) . . ?
O7 Eu1 C4 99.0(3) . 2_565 ?
O8 Eu1 Eu1 33.3(2) 2_565 2_565 ?
O8 Eu1 Eu1 34.6(2) . 2_565 ?
O8 Eu1 O3 73.0(3) . . ?
O8 Eu1 H3B 97.8 2_565 . ?
O8 Eu1 H3B 73.1 . . ?
O8 Eu1 O4 118.3(3) . 2_565 ?
O8 Eu1 O8 67.9(3) . 2_565 ?
O8 Eu1 C4 26.3(3) 2_565 2_565 ?
O8 Eu1 C4 92.7(3) . 2_565 ?
C4 Eu1 Eu1 58.58(17) 2_565 2_565 ?
C4 Eu1 H3B 97.5 2_565 . ?
C1 O1 C26 118.9(10) . . ?
C12 O2 Eu1 133.2(7) . . ?
Eu1 O3 H3A 166.3 . . ?
Eu1 O3 H3B 74.8 . . ?
H3A O3 H3B 108.9 . . ?
C4 O4 Eu1 94.8(6) . 2_565 ?
C15 O5 Eu1 135.4(6) . . ?
C9 O6 Eu1 130.9(6) . . ?
C10 O7 Eu1 139.6(7) . . ?
Eu1 O8 Eu1 112.1(3) . 2_565 ?
C4 O8 Eu1 94.0(5) . 2_565 ?
C4 O8 Eu1 147.0(6) . . ?
O1 C1 C8 117.5(11) . . ?
O1 C1 C21 123.6(12) . . ?
C8 C1 C21 118.8(12) . . ?
C7 C2 C17 121.1(10) . . ?
C13 C2 C7 118.9(8) . . ?
C13 C2 C17 120.0(10) . . ?
C6 C3 C12 117.3(10) . . ?
C6 C3 C23 118.7(9) . . ?
C23 C3 C12 123.9(10) . . ?
O4 C4 Eu1 59.0(5) . 2_565 ?
O4 C4 O8 118.3(7) . . ?
O4 C4 C17 120.9(7) . . ?
O8 C4 Eu1 59.7(4) . 2_565 ?
O8 C4 C17 120.6(7) . . ?
C17 C4 Eu1 171.2(6) . 2_565 ?
C9 C5 H5 122.4 . . ?
C10 C5 H5 122.4 . . ?
C10 C5 C9 115.1(4) . . ?
C3 C6 H6 118.8 . . ?
C3 C6 C16 122.3(14) . . ?
C16 C6 H6 118.8 . . ?
C2 C7 H7 119.5 . . ?
C8 C7 C2 121.0(11) . . ?
C8 C7 H7 119.5 . . ?
C1 C8 H8 119.9 . . ?
C7 C8 C1 120.3(12) . . ?
C7 C8 H8 119.9 . . ?
O6 C9 C5 129.1(6) . . ?
O6 C9 C28 118.7(6) . . ?
C5 C9 C28 112.1(5) . . ?
O7 C10 C5 124.0(6) . . ?
O7 C10 C11 121.2(7) . . ?
C11 C10 C5 114.6(6) . . ?
C18 C11 C10 114.9(9) . . ?
C18 C11 C19 119.6(9) . . ?
C19 C11 C10 125.5(10) . . ?
O2 C12 C3 120.7(8) . . ?
O2 C12 C22 123.9(6) . . ?
C22 C12 C3 115.4(6) . . ?
C2 C13 H13 120.1 . . ?
C21 C13 C2 119.9(12) . . ?
C21 C13 H13 120.1 . . ?
C16 C14 H14 121.2 . . ?
C16 C14 C24 117.5(13) . . ?
C24 C14 H14 121.2 . . ?
O5 C15 C22 126.8(7) . . ?
O5 C15 C25 116.9(6) . . ?
C25 C15 C22 116.3(6) . . ?
C6 C16 C14 120.7(14) . . ?
C6 C16 H16 119.7 . . ?
C14 C16 H16 119.7 . . ?
C2 C17 C4 115.1(7) . . ?
C2 C17 H17A 108.5 . . ?
C2 C17 H17B 108.5 . . ?
C4 C17 H17A 108.5 . . ?
C4 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C11 C18 H18 120.2 . . ?
C11 C18 C29 119.7(12) . . ?
C29 C18 H18 120.2 . . ?
C11 C19 H19 120.2 . . ?
C11 C19 C27 119.6(13) . . ?
C27 C19 H19 120.2 . . ?
C27 C20 H20 119.4 . . ?
C27 C20 C29 121.1(13) . . ?
C29 C20 H20 119.4 . . ?
C1 C21 H21 119.5 . . ?
C13 C21 C1 121.1(13) . . ?
C13 C21 H21 119.5 . . ?
C12 C22 C15 117.4(5) . . ?
C12 C22 H22 121.3 . . ?
C15 C22 H22 121.3 . . ?
C3 C23 H23 120.1 . . ?
C24 C23 C3 119.7(13) . . ?
C24 C23 H23 120.1 . . ?
C14 C24 H24 119.5 . . ?
C23 C24 C14 121.0(15) . . ?
C23 C24 H24 119.5 . . ?
F2 C25 F4 108.2(11) . . ?
F2 C25 F6 106.6(10) . . ?
F2 C25 C15 108.3(9) . . ?
F4 C25 F6 107.2(11) . . ?
F4 C25 C15 116.6(7) . . ?
F6 C25 C15 109.6(9) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 119.9 . . ?
C20 C27 C19 120.2(14) . . ?
C20 C27 H27 119.9 . . ?
F1 C28 F3 106.6(11) . . ?
F1 C28 F5 106.0(10) . . ?
F1 C28 C9 116.7(8) . . ?
F3 C28 F5 106.4(11) . . ?
F3 C28 C9 110.2(8) . . ?
F5 C28 C9 110.4(11) . . ?
C18 C29 H29 120.1 . . ?
C20 C29 C18 119.8(14) . . ?
C20 C29 H29 120.1 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.325 0.523 0.534 27 -6 ' '
2 0.675 0.477 0.466 27 -6 ' '

_platon_squeeze_void_probe_radius 1.20
# Eu2b RESULTS (APPEND TO CIF)
_vrf_PLAT971_Eu2b                
;
PROBLEM: ALERT: Check Calcd Resid. Dens.
RESPONSE: This is caused by the Fourier truncation error, 
which is unavoidable in metal complexes.
;
_vrf_PLAT973_Eu2b                
;
PROBLEM: ALERT: Check Calcd Positive Resid. Density
RESPONSE: This is caused by the Fourier truncation error, 
which is unavoidable in metal complexes.
;
_vrf_PLAT975_Eu2b                
;
PROBLEM: ALERT: Check Calcd Resid. Density 
RESPONSE: This is caused by the disorder O atoms.
;
_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_Gd2b
_database_code_depnum_ccdc_archive 'CCDC 2284083'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2023-07-22 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H46 F12 Gd2 O16'
_chemical_formula_sum            'C58 H46 F12 Gd2 O16'
_chemical_formula_weight         1541.45
_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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.1164(17)
_cell_length_b                   12.138(2)
_cell_length_c                   13.680(2)
_cell_angle_alpha                112.871(11)
_cell_angle_beta                 93.806(13)
_cell_angle_gamma                97.821(14)
_cell_volume                     1520.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18086
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.44
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    14.872
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20545
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.595
_diffrn_reflns_theta_min         4.015
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4733
_reflns_number_total             5415
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.094
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.011
_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)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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
Gd1 Gd 0.12023(3) 0.64035(2) 0.12087(2) 0.01934(10) Uani 1 1 d . . . . .
O1 O 0.0459(4) 0.2396(3) -0.0987(3) 0.0283(8) Uani 1 1 d . . . . .
O2 O 0.2809(3) 0.8178(3) 0.1739(3) 0.0254(7) Uani 1 1 d . . . . .
O3 O 0.0226(4) 0.5160(3) 0.2038(3) 0.0269(7) Uani 1 1 d . . . . .
O4 O 0.3193(4) 0.5987(3) 0.1784(3) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.3182(4) -0.1770(3) -0.0965(3) 0.0301(8) Uani 1 1 d . . . . .
F1 F 0.0708(4) 0.4130(3) 0.4076(3) 0.0493(9) Uani 1 1 d . . . . .
O6 O 0.1083(4) 0.7612(3) 0.3008(3) 0.0271(7) Uani 1 1 d . . . . .
F2 F -0.1165(4) 0.3770(4) 0.3109(4) 0.0723(14) Uani 1 1 d . . . . .
F3 F 0.4685(5) 0.5228(4) 0.3054(4) 0.0711(14) Uani 1 1 d . . . . .
F4 F 0.0543(6) 0.3181(3) 0.2384(3) 0.0725(15) Uani 1 1 d . . . . .
O7 O 0.1700(4) 0.6536(3) -0.0434(3) 0.0293(8) Uani 1 1 d . . . . .
H7A H 0.182653 0.582581 -0.050456 0.044 Uiso 1 1 d GR . . . .
H7B H 0.209184 0.683110 -0.083559 0.044 Uiso 1 1 d GR . . . .
F5 F 0.6354(4) 0.6603(3) 0.3262(4) 0.0706(14) Uani 1 1 d . . . . .
O8 O 0.1029(3) 0.4364(3) -0.0084(2) 0.0207(7) Uani 1 1 d . . . . .
F6 F 0.5629(5) 0.5195(4) 0.1696(4) 0.0727(14) Uani 1 1 d . . . . .
C1 C 0.1252(5) 0.3283(4) -0.0301(4) 0.0239(10) Uani 1 1 d . . . . .
C2 C 0.3056(5) -0.0574(4) -0.0684(4) 0.0242(10) Uani 1 1 d . . . . .
C3 C 0.4039(5) 0.9996(4) 0.3054(4) 0.0250(10) Uani 1 1 d . . . . .
C4 C 0.0901(6) 0.6323(5) 0.3913(4) 0.0309(11) Uani 1 1 d . . . . .
H4 H 0.107810 0.626644 0.458081 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1617(5) 0.9732(4) 0.4794(4) 0.0250(10) Uani 1 1 d . . . . .
H5 H 0.173800 0.974162 0.411501 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4597(5) 0.7918(5) 0.2771(4) 0.0293(11) Uani 1 1 d . . . . .
H6 H 0.539862 0.831052 0.325575 0.035 Uiso 1 1 calc R . . . .
C7 C 0.2038(5) -0.0184(5) -0.0064(4) 0.0289(11) Uani 1 1 d . . . . .
H7 H 0.147148 -0.073164 0.013518 0.035 Uiso 1 1 calc R . . . .
C8 C 0.2460(6) 0.3121(5) 0.0305(4) 0.0321(12) Uani 1 1 d . . . . .
H8A H 0.327379 0.360324 0.020937 0.039 Uiso 1 1 calc R . . . .
H8B H 0.236372 0.345732 0.107655 0.039 Uiso 1 1 calc R . . . .
C9 C 0.2672(5) 0.1833(4) -0.0024(4) 0.0252(10) Uani 1 1 d . . . . .
C10 C 0.1289(5) 0.8628(5) 0.4882(4) 0.0257(10) Uani 1 1 d . . . . .
C11 C 0.3149(5) 1.0644(5) 0.2795(4) 0.0299(11) Uani 1 1 d . . . . .
H11 H 0.242105 1.022654 0.223895 0.036 Uiso 1 1 calc R . . . .
C12 C 0.1089(5) 0.7495(4) 0.3873(4) 0.0248(10) Uani 1 1 d . . . . .
C13 C 0.4261(5) 0.6674(5) 0.2370(4) 0.0305(11) Uani 1 1 d . . . . .
C14 C 0.3900(5) 0.0229(5) -0.0955(4) 0.0281(11) Uani 1 1 d . . . . .
H14 H 0.461523 -0.002786 -0.135578 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4365(6) 1.2507(5) 0.4150(5) 0.0359(13) Uani 1 1 d . . . . .
H15 H 0.446564 1.336213 0.453081 0.043 Uiso 1 1 calc R . . . .
C16 C 0.1863(5) 0.1014(5) 0.0257(4) 0.0313(11) Uani 1 1 d . . . . .
H16 H 0.116976 0.128076 0.068129 0.038 Uiso 1 1 calc R . . . .
C17 C 0.1769(5) 1.0819(5) 0.5685(4) 0.0288(11) Uani 1 1 d . . . . .
H17 H 0.198624 1.156900 0.561441 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5272(6) 1.1888(5) 0.4412(5) 0.0357(12) Uani 1 1 d . . . . .
H18 H 0.600286 1.231801 0.496295 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1600(5) 1.0807(5) 0.6692(4) 0.0329(12) Uani 1 1 d . . . . .
H19 H 0.171210 1.154806 0.730800 0.039 Uiso 1 1 calc R . . . .
C20 C 0.0155(6) 0.4092(5) 0.3153(4) 0.0357(12) Uani 1 1 d . . . . .
C21 C 0.3681(5) 0.1418(5) -0.0630(4) 0.0289(11) Uani 1 1 d . . . . .
H21 H 0.424551 0.196549 -0.083094 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1122(6) 0.8622(5) 0.5884(4) 0.0346(12) Uani 1 1 d . . . . .
H22 H 0.090785 0.787229 0.595457 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1269(6) 0.9710(6) 0.6778(4) 0.0379(13) Uani 1 1 d . . . . .
H23 H 0.114006 0.969926 0.745618 0.045 Uiso 1 1 calc R . . . .
C24 C 0.3308(6) 1.1898(5) 0.3339(5) 0.0369(13) Uani 1 1 d . . . . .
H24 H 0.269419 1.233399 0.315400 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5123(5) 1.0629(5) 0.3871(4) 0.0292(11) Uani 1 1 d . . . . .
H25 H 0.575039 1.020215 0.405387 0.035 Uiso 1 1 calc R . . . .
C26 C 0.0474(5) 0.5287(5) 0.3016(4) 0.0257(10) Uani 1 1 d . . . . .
C27 C 0.4073(6) -0.2237(5) -0.1737(5) 0.0345(12) Uani 1 1 d . . . . .
H27A H 0.378803 -0.213909 -0.239313 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.405024 -0.310066 -0.189976 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.499136 -0.179121 -0.144717 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.3775(5) 0.8638(4) 0.2481(4) 0.0252(10) Uani 1 1 d . . . . .
C29 C 0.5247(6) 0.5937(5) 0.2612(6) 0.0453(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 4.0474(10) 2_565 ?
Gd1 O1 2.446(4) 2_565 ?
Gd1 O2 2.342(3) . ?
Gd1 O3 2.370(3) . ?
Gd1 O4 2.303(4) . ?
Gd1 O6 2.346(3) . ?
Gd1 O7 2.395(3) . ?
Gd1 O8 2.487(3) 2_565 ?
Gd1 O8 2.392(3) . ?
Gd1 C1 2.840(5) 2_565 ?
O1 C1 1.250(6) . ?
O2 C28 1.255(6) . ?
O3 C26 1.288(6) . ?
O4 C13 1.275(7) . ?
O5 C2 1.377(6) . ?
O5 C27 1.431(6) . ?
F1 C20 1.328(7) . ?
O6 C12 1.246(6) . ?
F2 C20 1.330(7) . ?
F3 C29 1.321(8) . ?
F4 C20 1.323(7) . ?
F5 C29 1.327(7) . ?
O8 C1 1.283(6) . ?
F6 C29 1.346(8) . ?
C1 C8 1.509(7) . ?
C2 C7 1.393(7) . ?
C2 C14 1.382(7) . ?
C3 C11 1.387(7) . ?
C3 C25 1.408(7) . ?
C3 C28 1.500(7) . ?
C4 C12 1.432(7) . ?
C4 C26 1.362(7) . ?
C5 C10 1.389(7) . ?
C5 C17 1.385(7) . ?
C6 C13 1.375(8) . ?
C6 C28 1.427(7) . ?
C7 C16 1.387(8) . ?
C8 C9 1.500(7) . ?
C9 C16 1.388(8) . ?
C9 C21 1.382(7) . ?
C10 C12 1.500(6) . ?
C10 C22 1.395(7) . ?
C11 C24 1.390(8) . ?
C13 C29 1.527(8) . ?
C14 C21 1.390(7) . ?
C15 C18 1.374(9) . ?
C15 C24 1.383(9) . ?
C17 C19 1.405(8) . ?
C18 C25 1.396(8) . ?
C19 C23 1.380(9) . ?
C20 C26 1.528(7) . ?
C22 C23 1.389(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 Gd1 84.88(8) 2_565 2_565 ?
O1 Gd1 O8 52.75(11) 2_565 2_565 ?
O1 Gd1 C1 26.02(13) 2_565 2_565 ?
O2 Gd1 Gd1 147.82(8) . 2_565 ?
O2 Gd1 O1 86.85(12) . 2_565 ?
O2 Gd1 O3 136.26(12) . . ?
O2 Gd1 O6 71.68(12) . . ?
O2 Gd1 O7 75.49(12) . . ?
O2 Gd1 O8 134.75(11) . 2_565 ?
O2 Gd1 O8 134.44(11) . . ?
O2 Gd1 C1 110.12(13) . 2_565 ?
O3 Gd1 Gd1 75.73(8) . 2_565 ?
O3 Gd1 O1 107.54(13) . 2_565 ?
O3 Gd1 O7 146.61(12) . . ?
O3 Gd1 O8 74.82(11) . . ?
O3 Gd1 O8 81.42(11) . 2_565 ?
O3 Gd1 C1 96.65(14) . 2_565 ?
O4 Gd1 Gd1 115.76(9) . 2_565 ?
O4 Gd1 O1 158.75(12) . 2_565 ?
O4 Gd1 O2 72.97(12) . . ?
O4 Gd1 O3 83.74(13) . . ?
O4 Gd1 O6 87.31(13) . . ?
O4 Gd1 O7 101.09(14) . . ?
O4 Gd1 O8 81.36(12) . . ?
O4 Gd1 O8 148.42(11) . 2_565 ?
O4 Gd1 C1 174.24(12) . 2_565 ?
O6 Gd1 Gd1 136.60(9) . 2_565 ?
O6 Gd1 O1 79.92(12) . 2_565 ?
O6 Gd1 O3 70.71(12) . . ?
O6 Gd1 O7 141.94(12) . . ?
O6 Gd1 O8 113.45(12) . 2_565 ?
O6 Gd1 O8 144.65(12) . . ?
O6 Gd1 C1 98.26(13) . 2_565 ?
O7 Gd1 Gd1 72.45(9) . 2_565 ?
O7 Gd1 O1 79.58(13) . 2_565 ?
O7 Gd1 O8 77.57(11) . 2_565 ?
O7 Gd1 C1 75.43(13) . 2_565 ?
O8 Gd1 Gd1 33.21(7) 2_565 2_565 ?
O8 Gd1 Gd1 34.70(8) . 2_565 ?
O8 Gd1 O1 118.57(11) . 2_565 ?
O8 Gd1 O7 73.35(12) . . ?
O8 Gd1 O8 67.91(13) . 2_565 ?
O8 Gd1 C1 26.85(12) 2_565 2_565 ?
O8 Gd1 C1 93.18(13) . 2_565 ?
C1 Gd1 Gd1 58.98(10) 2_565 2_565 ?
C1 O1 Gd1 94.9(3) . 2_565 ?
C28 O2 Gd1 131.7(3) . . ?
C26 O3 Gd1 128.4(3) . . ?
C13 O4 Gd1 132.2(3) . . ?
C2 O5 C27 116.6(4) . . ?
C12 O6 Gd1 137.9(3) . . ?
Gd1 O8 Gd1 112.09(13) . 2_565 ?
C1 O8 Gd1 92.1(3) . 2_565 ?
C1 O8 Gd1 148.4(3) . . ?
O1 C1 Gd1 59.1(3) . 2_565 ?
O1 C1 O8 119.8(5) . . ?
O1 C1 C8 121.8(4) . . ?
O8 C1 Gd1 61.1(2) . 2_565 ?
O8 C1 C8 118.5(4) . . ?
C8 C1 Gd1 172.4(3) . 2_565 ?
O5 C2 C7 116.0(4) . . ?
O5 C2 C14 123.5(4) . . ?
C14 C2 C7 120.5(5) . . ?
C11 C3 C25 118.9(5) . . ?
C11 C3 C28 118.5(5) . . ?
C25 C3 C28 122.5(5) . . ?
C26 C4 C12 121.6(5) . . ?
C17 C5 C10 120.9(5) . . ?
C13 C6 C28 121.9(5) . . ?
C16 C7 C2 119.1(5) . . ?
C9 C8 C1 115.0(4) . . ?
C16 C9 C8 121.6(5) . . ?
C21 C9 C8 120.8(5) . . ?
C21 C9 C16 117.6(5) . . ?
C5 C10 C12 117.5(4) . . ?
C5 C10 C22 119.2(5) . . ?
C22 C10 C12 123.3(5) . . ?
C3 C11 C24 120.8(5) . . ?
O6 C12 C4 121.6(4) . . ?
O6 C12 C10 117.7(4) . . ?
C4 C12 C10 120.6(4) . . ?
O4 C13 C6 128.8(5) . . ?
O4 C13 C29 111.4(5) . . ?
C6 C13 C29 119.8(5) . . ?
C2 C14 C21 118.7(5) . . ?
C18 C15 C24 120.6(5) . . ?
C7 C16 C9 121.7(5) . . ?
C5 C17 C19 119.7(5) . . ?
C15 C18 C25 120.3(5) . . ?
C23 C19 C17 119.4(5) . . ?
F1 C20 F2 106.3(5) . . ?
F1 C20 C26 114.2(5) . . ?
F2 C20 C26 110.6(5) . . ?
F4 C20 F1 106.9(5) . . ?
F4 C20 F2 106.0(5) . . ?
F4 C20 C26 112.4(5) . . ?
C9 C21 C14 122.3(5) . . ?
C23 C22 C10 120.2(5) . . ?
C19 C23 C22 120.7(5) . . ?
C15 C24 C11 119.6(5) . . ?
C18 C25 C3 119.7(5) . . ?
O3 C26 C4 129.0(5) . . ?
O3 C26 C20 113.1(4) . . ?
C4 C26 C20 117.8(4) . . ?
O2 C28 C3 116.8(5) . . ?
O2 C28 C6 122.3(5) . . ?
C6 C28 C3 120.9(4) . . ?
F3 C29 F5 106.8(6) . . ?
F3 C29 F6 106.3(5) . . ?
F3 C29 C13 111.6(5) . . ?
F5 C29 F6 107.5(6) . . ?
F5 C29 C13 114.3(5) . . ?
F6 C29 C13 109.9(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_Eu2p
_database_code_depnum_ccdc_archive 'CCDC 2284084'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H68 Eu2 N8 O12, 2(Cl O4)'
_chemical_formula_sum            'C84 H72 Cl2 Eu2 N8 O22'
_chemical_formula_weight         1920.31
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.970
_cell_length_b                   12.237
_cell_length_c                   13.604
_cell_angle_alpha                75.15
_cell_angle_beta                 75.36
_cell_angle_gamma                79.39
_cell_volume                     1848.3
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18373
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    13.426
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18605
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5487
_reflns_number_total             6209
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.186
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.027
_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)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.44517(2) 0.07975(2) 0.37204(2) 0.00682(9) Uani 1 1 d . . . . .
Cl1 Cl 0.04223(9) 0.16687(9) 0.80851(8) 0.0196(2) Uani 1 1 d . . . . .
O1 O 0.6906(2) 0.0400(2) 0.5123(2) 0.0131(6) Uani 1 1 d . . . . .
O2 O 0.4373(2) 0.1075(2) 0.5380(2) 0.0130(6) Uani 1 1 d . . . . .
O3 O 0.6346(2) 0.1223(2) 0.3624(2) 0.0122(6) Uani 1 1 d . . . . .
O4 O 0.4960(3) 0.1018(3) 0.6797(2) 0.0156(6) Uani 1 1 d . . . . .
O5 O 0.3941(3) 0.6652(3) 0.3111(2) 0.0191(7) Uani 1 1 d . . . . .
N1 N 0.3172(3) 0.0795(3) 0.2454(3) 0.0120(7) Uani 1 1 d . . . . .
N2 N 0.5498(3) 0.0950(3) 0.1747(3) 0.0108(7) Uani 1 1 d . . . . .
N3 N 0.4426(3) 0.2925(3) 0.2655(3) 0.0127(8) Uani 1 1 d . . . . .
O6 O 0.8685(3) 0.4838(3) 0.0004(3) 0.0303(8) Uani 1 1 d . . . . .
N4 N 0.2517(3) 0.2197(3) 0.4097(3) 0.0131(8) Uani 1 1 d . . . . .
O7 O 0.1062(4) 0.0955(3) 0.7405(3) 0.0404(10) Uani 1 1 d . . . . .
C1 C 0.7050(4) 0.1017(4) 0.4207(3) 0.0112(9) Uani 1 1 d . . . . .
C2 C 0.4367(3) 0.1524(4) 0.6135(3) 0.0110(9) Uani 1 1 d . . . . .
C3 C 0.4822(4) 0.1181(3) 0.1033(3) 0.0101(8) Uani 1 1 d . . . . .
O8 O -0.0730(3) 0.1989(4) 0.7942(4) 0.0528(12) Uani 1 1 d . . . . .
C4 C 0.2373(4) 0.3216(4) 0.3408(3) 0.0144(9) Uani 1 1 d . . . . .
C5 C 0.3590(4) 0.2612(4) 0.6284(3) 0.0175(10) Uani 1 1 d . . . . .
H5A H 0.377248 0.285108 0.686250 0.021 Uiso 1 1 calc R . . . .
H5B H 0.277541 0.244199 0.650869 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2697(4) 0.4421(4) 0.5291(4) 0.0172(10) Uani 1 1 d . . . . .
H6 H 0.198030 0.427870 0.576706 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3286(4) 0.4681(4) 0.1960(3) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.3599(4) 0.1070(3) 0.1405(3) 0.0112(9) Uani 1 1 d . . . . .
C9 C 0.3048(4) 0.7582(4) 0.3242(4) 0.0205(10) Uani 1 1 d . . . . .
H9A H 0.333047 0.829260 0.281280 0.031 Uiso 1 1 calc GR . . . .
H9B H 0.283362 0.762938 0.397627 0.031 Uiso 1 1 calc GR . . . .
H9C H 0.236416 0.746360 0.302857 0.031 Uiso 1 1 calc GR . . . .
C10 C 0.3656(4) 0.3615(4) 0.5359(3) 0.0135(9) Uani 1 1 d . . . . .
O9 O 0.0974(4) 0.2649(4) 0.7945(5) 0.0755(19) Uani 1 1 d . . . . .
C11 C 0.8319(4) 0.2431(4) 0.2812(4) 0.0165(10) Uani 1 1 d . . . . .
C12 C 0.5289(4) 0.1458(4) -0.0053(3) 0.0163(9) Uani 1 1 d . . . . .
C13 C 0.3787(4) 0.5651(4) 0.3843(3) 0.0167(10) Uani 1 1 d . . . . .
C14 C 0.4309(4) 0.5074(4) 0.1310(3) 0.0201(10) Uani 1 1 d . . . . .
H14 H 0.427783 0.579902 0.084293 0.024 Uiso 1 1 calc R . . . .
C15 C 0.2745(4) 0.5441(4) 0.4544(4) 0.0184(10) Uani 1 1 d . . . . .
H15 H 0.207133 0.598617 0.451493 0.022 Uiso 1 1 calc R . . . .
C16 C 0.1344(4) 0.0606(4) 0.2131(4) 0.0178(10) Uani 1 1 d . . . . .
H16 H 0.058183 0.039673 0.240575 0.021 Uiso 1 1 calc R . . . .
C17 C 0.2893(4) 0.1209(4) 0.0680(3) 0.0153(9) Uani 1 1 d . . . . .
C18 C 0.4758(4) 0.4825(4) 0.3865(3) 0.0141(9) Uani 1 1 d . . . . .
H18 H 0.546522 0.495068 0.336754 0.017 Uiso 1 1 calc R . . . .
C19 C 0.4685(4) 0.3814(4) 0.4620(3) 0.0147(9) Uani 1 1 d . . . . .
H19 H 0.534596 0.324983 0.463255 0.018 Uiso 1 1 calc R . . . .
C20 C 0.1309(4) 0.3928(4) 0.3449(4) 0.0211(10) Uani 1 1 d . . . . .
C21 C 0.4529(4) 0.1661(4) -0.0760(4) 0.0216(11) Uani 1 1 d . . . . .
H21 H 0.483155 0.189323 -0.148730 0.026 Uiso 1 1 calc R . . . .
C22 C 0.1224(4) 0.4996(4) 0.2715(4) 0.0262(11) Uani 1 1 d . . . . .
H22 H 0.049014 0.545492 0.272823 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3387(4) 0.3599(4) 0.2643(3) 0.0126(9) Uani 1 1 d . . . . .
C24 C 0.8696(4) 0.2127(4) 0.1850(4) 0.0158(9) Uani 1 1 d . . . . .
H24 H 0.887902 0.134424 0.182303 0.019 Uiso 1 1 calc R . . . .
C25 C 0.5349(4) 0.4408(4) 0.1354(3) 0.0195(10) Uani 1 1 d . . . . .
H25 H 0.605019 0.466847 0.092449 0.023 Uiso 1 1 calc R . . . .
C26 C 0.5376(4) 0.3340(4) 0.2032(3) 0.0143(9) Uani 1 1 d . . . . .
H26 H 0.610779 0.288652 0.205251 0.017 Uiso 1 1 calc R . . . .
C27 C 0.7178(4) 0.1166(4) 0.0345(3) 0.0177(10) Uani 1 1 d . . . . .
H27 H 0.800149 0.112934 0.013432 0.021 Uiso 1 1 calc R . . . .
C28 C 0.8074(4) 0.3568(4) 0.2827(4) 0.0239(11) Uani 1 1 d . . . . .
H28 H 0.782030 0.378251 0.347945 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2169(4) 0.5363(4) 0.2002(4) 0.0233(11) Uani 1 1 d . . . . .
H29 H 0.209339 0.607769 0.152569 0.028 Uiso 1 1 calc R . . . .
C30 C 0.8548(4) 0.4102(4) 0.0962(4) 0.0209(10) Uani 1 1 d . . . . .
C31 C 0.8806(4) 0.2952(4) 0.0938(3) 0.0165(9) Uani 1 1 d . . . . .
H31 H 0.905975 0.273322 0.028752 0.020 Uiso 1 1 calc R . . . .
C32 C 0.1623(4) 0.1925(4) 0.4885(4) 0.0181(10) Uani 1 1 d . . . . .
H32 H 0.172595 0.123797 0.538998 0.022 Uiso 1 1 calc R . . . .
C33 C 0.6636(4) 0.0903(4) 0.1405(3) 0.0151(9) Uani 1 1 d . . . . .
H33 H 0.711404 0.068011 0.190260 0.018 Uiso 1 1 calc R . . . .
C34 C 0.2075(4) 0.0563(4) 0.2793(3) 0.0144(9) Uani 1 1 d . . . . .
H34 H 0.177778 0.035707 0.352270 0.017 Uiso 1 1 calc R . . . .
C35 C 0.3391(4) 0.1527(4) -0.0413(4) 0.0203(10) Uani 1 1 d . . . . .
H35 H 0.291188 0.164524 -0.090120 0.024 Uiso 1 1 calc R . . . .
C36 C 0.6507(4) 0.1475(4) -0.0375(4) 0.0202(10) Uani 1 1 d . . . . .
H36 H 0.685472 0.170132 -0.109292 0.024 Uiso 1 1 calc R . . . .
C37 C 0.1739(4) 0.0956(4) 0.1078(4) 0.0184(10) Uani 1 1 d . . . . .
H37 H 0.123791 0.102766 0.061761 0.022 Uiso 1 1 calc R . . . .
C38 C 0.8199(4) 0.1522(4) 0.3811(4) 0.0219(11) Uani 1 1 d . . . . .
H38A H 0.832241 0.184897 0.436403 0.026 Uiso 1 1 calc R . . . .
H38B H 0.883464 0.089052 0.370857 0.026 Uiso 1 1 calc R . . . .
O10 O 0.0334(5) 0.1017(6) 0.9131(4) 0.0763(17) Uani 1 1 d . . . . .
C39 C 0.0377(4) 0.3576(5) 0.4269(4) 0.0298(12) Uani 1 1 d . . . . .
H39 H -0.036758 0.401725 0.431271 0.036 Uiso 1 1 calc R . . . .
C40 C 0.8404(5) 0.6022(4) -0.0014(5) 0.0399(15) Uani 1 1 d . . . . .
H40A H 0.853397 0.645658 -0.073703 0.060 Uiso 1 1 calc GR . . . .
H40B H 0.890033 0.624476 0.035614 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.758562 0.618100 0.032808 0.060 Uiso 1 1 calc GR . . . .
C41 C 0.0545(4) 0.2595(5) 0.5005(4) 0.0287(12) Uani 1 1 d . . . . .
H41 H -0.006514 0.237683 0.558721 0.034 Uiso 1 1 calc R . . . .
C42 C 0.8185(4) 0.4421(4) 0.1916(4) 0.0246(11) Uani 1 1 d . . . . .
H42 H 0.801719 0.520251 0.194577 0.030 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
Eu1 Eu1 3.9414(5) 2_656 ?
Eu1 O1 2.380(3) 2_656 ?
Eu1 O2 2.344(3) . ?
Eu1 O2 2.641(3) 2_656 ?
Eu1 O3 2.383(3) . ?
Eu1 O4 2.430(3) 2_656 ?
Eu1 N1 2.579(3) . ?
Eu1 N2 2.635(3) . ?
Eu1 N3 2.634(4) . ?
Eu1 N4 2.636(4) . ?
Eu1 C2 2.912(4) 2_656 ?
Cl1 O7 1.419(4) . ?
Cl1 O8 1.411(4) . ?
Cl1 O9 1.422(4) . ?
Cl1 O10 1.430(5) . ?
O1 C1 1.269(5) . ?
O2 C2 1.281(5) . ?
O3 C1 1.249(5) . ?
O4 C2 1.254(5) . ?
O5 C9 1.424(6) . ?
O5 C13 1.375(5) . ?
N1 C8 1.363(5) . ?
N1 C34 1.336(5) . ?
N2 C3 1.360(5) . ?
N2 C33 1.320(5) . ?
N3 C23 1.361(6) . ?
N3 C26 1.332(6) . ?
O6 C30 1.371(6) . ?
O6 C40 1.422(6) . ?
N4 C4 1.365(6) . ?
N4 C32 1.332(6) . ?
C1 C38 1.527(6) . ?
C2 C5 1.506(6) . ?
C3 C8 1.443(6) . ?
C3 C12 1.416(6) . ?
C4 C20 1.402(6) . ?
C4 C23 1.448(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C10 1.513(6) . ?
C6 H6 0.9500 . ?
C6 C10 1.375(6) . ?
C6 C15 1.392(7) . ?
C7 C14 1.402(7) . ?
C7 C23 1.413(6) . ?
C7 C29 1.436(7) . ?
C8 C17 1.414(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C19 1.394(6) . ?
C11 C24 1.395(6) . ?
C11 C28 1.372(7) . ?
C11 C38 1.514(7) . ?
C12 C21 1.433(7) . ?
C12 C36 1.415(7) . ?
C13 C15 1.386(6) . ?
C13 C18 1.395(7) . ?
C14 H14 0.9500 . ?
C14 C25 1.363(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C34 1.390(6) . ?
C16 C37 1.370(7) . ?
C17 C35 1.435(6) . ?
C17 C37 1.410(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C22 1.432(7) . ?
C20 C39 1.405(7) . ?
C21 H21 0.9500 . ?
C21 C35 1.350(7) . ?
C22 H22 0.9500 . ?
C22 C29 1.354(7) . ?
C24 H24 0.9500 . ?
C24 C31 1.379(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C33 1.404(6) . ?
C27 C36 1.357(7) . ?
C28 H28 0.9500 . ?
C28 C42 1.395(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(7) . ?
C30 C42 1.392(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C41 1.392(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C41 1.371(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 Eu1 68.56(7) 2_656 2_656 ?
O1 Eu1 O2 71.67(9) 2_656 2_656 ?
O1 Eu1 O3 137.88(9) 2_656 . ?
O1 Eu1 O4 75.83(10) 2_656 2_656 ?
O1 Eu1 N1 81.16(10) 2_656 . ?
O1 Eu1 N2 132.55(10) 2_656 . ?
O1 Eu1 N3 137.70(10) 2_656 . ?
O1 Eu1 N4 75.80(10) 2_656 . ?
O1 Eu1 C2 74.05(10) 2_656 2_656 ?
O2 Eu1 Eu1 40.48(7) . 2_656 ?
O2 Eu1 Eu1 35.19(6) 2_656 2_656 ?
O2 Eu1 O1 74.90(10) . 2_656 ?
O2 Eu1 O2 75.67(10) . 2_656 ?
O2 Eu1 O3 75.62(10) . . ?
O2 Eu1 O4 124.88(10) . 2_656 ?
O2 Eu1 N1 142.97(10) . . ?
O2 Eu1 N2 150.75(10) . . ?
O2 Eu1 N3 99.64(10) . . ?
O2 Eu1 N4 76.11(10) . . ?
O2 Eu1 C2 26.08(10) 2_656 2_656 ?
O2 Eu1 C2 101.34(11) . 2_656 ?
O3 Eu1 Eu1 69.46(7) . 2_656 ?
O3 Eu1 O2 72.35(9) . 2_656 ?
O3 Eu1 O4 97.67(10) . 2_656 ?
O3 Eu1 N1 137.94(10) . . ?
O3 Eu1 N2 75.79(10) . . ?
O3 Eu1 N3 76.67(10) . . ?
O3 Eu1 N4 124.45(10) . . ?
O3 Eu1 C2 83.07(11) . 2_656 ?
O4 Eu1 Eu1 85.35(7) 2_656 2_656 ?
O4 Eu1 O2 51.05(9) 2_656 2_656 ?
O4 Eu1 N1 74.12(10) 2_656 . ?
O4 Eu1 N2 65.40(10) 2_656 . ?
O4 Eu1 N3 132.60(10) 2_656 . ?
O4 Eu1 N4 137.54(10) 2_656 . ?
O4 Eu1 C2 25.13(11) 2_656 2_656 ?
N1 Eu1 Eu1 146.85(8) . 2_656 ?
N1 Eu1 O2 122.75(10) . 2_656 ?
N1 Eu1 N2 63.16(11) . . ?
N1 Eu1 N3 79.58(11) . . ?
N1 Eu1 N4 70.84(11) . . ?
N1 Eu1 C2 98.66(11) . 2_656 ?
N2 Eu1 Eu1 130.56(8) . 2_656 ?
N2 Eu1 O2 101.30(10) . 2_656 ?
N2 Eu1 N4 116.14(11) . . ?
N2 Eu1 C2 81.20(11) . 2_656 ?
N3 Eu1 Eu1 132.31(7) . 2_656 ?
N3 Eu1 O2 148.86(10) . 2_656 ?
N3 Eu1 N2 67.65(11) . . ?
N3 Eu1 N4 62.38(11) . . ?
N3 Eu1 C2 146.05(11) . 2_656 ?
N4 Eu1 Eu1 112.35(8) . 2_656 ?
N4 Eu1 O2 141.31(10) . 2_656 ?
N4 Eu1 C2 149.28(11) . 2_656 ?
C2 Eu1 Eu1 61.00(8) 2_656 2_656 ?
O7 Cl1 O9 111.4(3) . . ?
O7 Cl1 O10 108.0(3) . . ?
O8 Cl1 O7 110.7(3) . . ?
O8 Cl1 O9 110.6(3) . . ?
O8 Cl1 O10 106.0(3) . . ?
O9 Cl1 O10 110.1(4) . . ?
C1 O1 Eu1 138.6(3) . 2_656 ?
Eu1 O2 Eu1 104.33(10) . 2_656 ?
C2 O2 Eu1 88.9(2) . 2_656 ?
C2 O2 Eu1 163.3(3) . . ?
C1 O3 Eu1 137.4(3) . . ?
C2 O4 Eu1 99.5(2) . 2_656 ?
C13 O5 C9 116.1(3) . . ?
C8 N1 Eu1 120.1(3) . . ?
C34 N1 Eu1 121.9(3) . . ?
C34 N1 C8 118.0(4) . . ?
C3 N2 Eu1 118.0(3) . . ?
C33 N2 Eu1 123.6(3) . . ?
C33 N2 C3 118.2(4) . . ?
C23 N3 Eu1 119.2(3) . . ?
C26 N3 Eu1 122.7(3) . . ?
C26 N3 C23 117.7(4) . . ?
C30 O6 C40 117.1(4) . . ?
C4 N4 Eu1 119.0(3) . . ?
C32 N4 Eu1 123.2(3) . . ?
C32 N4 C4 117.6(4) . . ?
O1 C1 C38 115.3(4) . . ?
O3 C1 O1 125.5(4) . . ?
O3 C1 C38 119.2(4) . . ?
O2 C2 Eu1 65.1(2) . 2_656 ?
O2 C2 C5 120.8(4) . . ?
O4 C2 Eu1 55.4(2) . 2_656 ?
O4 C2 O2 119.9(4) . . ?
O4 C2 C5 119.2(4) . . ?
C5 C2 Eu1 167.4(3) . 2_656 ?
N2 C3 C8 118.1(4) . . ?
N2 C3 C12 122.3(4) . . ?
C12 C3 C8 119.5(4) . . ?
N4 C4 C20 122.9(4) . . ?
N4 C4 C23 118.0(4) . . ?
C20 C4 C23 119.0(4) . . ?
C2 C5 H5A 107.9 . . ?
C2 C5 H5B 107.9 . . ?
C2 C5 C10 117.4(4) . . ?
H5A C5 H5B 107.2 . . ?
C10 C5 H5A 107.9 . . ?
C10 C5 H5B 107.9 . . ?
C10 C6 H6 119.0 . . ?
C10 C6 C15 121.9(4) . . ?
C15 C6 H6 119.0 . . ?
C14 C7 C23 117.8(4) . . ?
C14 C7 C29 122.5(4) . . ?
C23 C7 C29 119.6(4) . . ?
N1 C8 C3 118.3(4) . . ?
N1 C8 C17 122.2(4) . . ?
C17 C8 C3 119.4(4) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C5 118.9(4) . . ?
C6 C10 C19 118.2(4) . . ?
C19 C10 C5 122.6(4) . . ?
C24 C11 C38 120.3(4) . . ?
C28 C11 C24 118.4(4) . . ?
C28 C11 C38 121.3(4) . . ?
C3 C12 C21 119.3(4) . . ?
C36 C12 C3 117.0(4) . . ?
C36 C12 C21 123.7(4) . . ?
O5 C13 C15 123.8(4) . . ?
O5 C13 C18 116.3(4) . . ?
C15 C13 C18 119.8(4) . . ?
C7 C14 H14 120.3 . . ?
C25 C14 C7 119.4(4) . . ?
C25 C14 H14 120.3 . . ?
C6 C15 H15 120.3 . . ?
C13 C15 C6 119.3(4) . . ?
C13 C15 H15 120.3 . . ?
C34 C16 H16 120.5 . . ?
C37 C16 H16 120.5 . . ?
C37 C16 C34 119.0(4) . . ?
C8 C17 C35 119.3(4) . . ?
C37 C17 C8 117.3(4) . . ?
C37 C17 C35 123.3(4) . . ?
C13 C18 H18 120.2 . . ?
C19 C18 C13 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C10 C19 H19 119.5 . . ?
C18 C19 C10 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C4 C20 C22 120.1(4) . . ?
C4 C20 C39 117.1(4) . . ?
C39 C20 C22 122.7(4) . . ?
C12 C21 H21 119.4 . . ?
C35 C21 C12 121.2(4) . . ?
C35 C21 H21 119.4 . . ?
C20 C22 H22 119.4 . . ?
C29 C22 C20 121.2(4) . . ?
C29 C22 H22 119.4 . . ?
N3 C23 C4 118.1(4) . . ?
N3 C23 C7 122.3(4) . . ?
C7 C23 C4 119.5(4) . . ?
C11 C24 H24 119.8 . . ?
C31 C24 C11 120.5(4) . . ?
C31 C24 H24 119.8 . . ?
C14 C25 H25 120.3 . . ?
C14 C25 C26 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
N3 C26 C25 123.3(4) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C33 C27 H27 120.5 . . ?
C36 C27 H27 120.5 . . ?
C36 C27 C33 118.9(4) . . ?
C11 C28 H28 118.9 . . ?
C11 C28 C42 122.2(5) . . ?
C42 C28 H28 118.9 . . ?
C7 C29 H29 119.8 . . ?
C22 C29 C7 120.5(4) . . ?
C22 C29 H29 119.8 . . ?
O6 C30 C31 115.0(4) . . ?
O6 C30 C42 125.4(4) . . ?
C31 C30 C42 119.6(4) . . ?
C24 C31 C30 120.6(4) . . ?
C24 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
N4 C32 H32 118.4 . . ?
N4 C32 C41 123.3(4) . . ?
C41 C32 H32 118.4 . . ?
N2 C33 C27 123.4(4) . . ?
N2 C33 H33 118.3 . . ?
C27 C33 H33 118.3 . . ?
N1 C34 C16 123.4(4) . . ?
N1 C34 H34 118.3 . . ?
C16 C34 H34 118.3 . . ?
C17 C35 H35 119.4 . . ?
C21 C35 C17 121.1(4) . . ?
C21 C35 H35 119.4 . . ?
C12 C36 H36 120.1 . . ?
C27 C36 C12 119.8(4) . . ?
C27 C36 H36 120.1 . . ?
C16 C37 C17 119.8(4) . . ?
C16 C37 H37 120.1 . . ?
C17 C37 H37 120.1 . . ?
C1 C38 H38A 108.0 . . ?
C1 C38 H38B 108.0 . . ?
C11 C38 C1 117.1(4) . . ?
C11 C38 H38A 108.0 . . ?
C11 C38 H38B 108.0 . . ?
H38A C38 H38B 107.3 . . ?
C20 C39 H39 120.0 . . ?
C41 C39 C20 119.9(5) . . ?
C41 C39 H39 120.0 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C41 H41 120.6 . . ?
C39 C41 C32 118.9(4) . . ?
C39 C41 H41 120.6 . . ?
C28 C42 H42 120.7 . . ?
C30 C42 C28 118.6(5) . . ?
C30 C42 H42 120.7 . . ?

_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_Gd2p
_database_code_depnum_ccdc_archive 'CCDC 2284085'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H68 Gd2 N8 O12, 2(Cl O4)'
_chemical_formula_sum            'C84 H72 Cl2 Gd2 N8 O22'
_chemical_formula_weight         1930.89
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.9791(14)
_cell_length_b                   12.2597(14)
_cell_length_c                   13.6056(18)
_cell_angle_alpha                74.888(10)
_cell_angle_beta                 75.411(10)
_cell_angle_gamma                79.339(9)
_cell_volume                     1851.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21260
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.66
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    12.862
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27933
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.688
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5870
_reflns_number_total             6723
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.847
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.010
_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)+(0.0409P)²+1.0530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C27(H27), C28(H28),
  C30(H30), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.44519(2) 0.07972(2) 0.37203(2) 0.01423(7) Uani 1 1 d . . . . .
Cl1 Cl 0.04195(8) 0.16752(8) 0.80866(8) 0.0288(2) Uani 1 1 d . . . . .
O1 O 0.6332(2) 0.1213(2) 0.36304(19) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.4957(2) 0.1012(2) 0.6787(2) 0.0241(6) Uani 1 1 d . . . . .
O3 O 0.6899(2) 0.0396(2) 0.51331(19) 0.0194(5) Uani 1 1 d . . . . .
O4 O 0.3935(2) 0.6650(2) 0.3112(2) 0.0273(6) Uani 1 1 d . . . . .
O5 O 0.4374(2) 0.1074(2) 0.53735(19) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.5493(2) 0.0952(3) 0.1757(2) 0.0173(6) Uani 1 1 d . . . . .
N2 N 0.2526(3) 0.2183(3) 0.4100(2) 0.0189(7) Uani 1 1 d . . . . .
N3 N 0.3175(3) 0.0790(2) 0.2466(2) 0.0175(6) Uani 1 1 d . . . . .
O6 O 0.8677(3) 0.4842(3) 0.0025(2) 0.0417(8) Uani 1 1 d . . . . .
C1 C 0.3598(3) 0.1072(3) 0.1410(3) 0.0174(8) Uani 1 1 d . . . . .
O7 O 0.1051(3) 0.0948(3) 0.7410(3) 0.0524(9) Uani 1 1 d . . . . .
C2 C 0.4369(3) 0.1513(3) 0.6133(3) 0.0169(7) Uani 1 1 d . . . . .
N4 N 0.4421(3) 0.2911(3) 0.2664(2) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.3784(3) 0.5646(3) 0.3842(3) 0.0218(8) Uani 1 1 d . . . . .
O8 O -0.0742(3) 0.1985(3) 0.7970(4) 0.0709(12) Uani 1 1 d . . . . .
C4 C 0.4819(3) 0.1187(3) 0.1034(3) 0.0181(8) Uani 1 1 d . . . . .
C5 C 0.7173(3) 0.1166(4) 0.0356(3) 0.0285(9) Uani 1 1 d . . . . .
H5 H 0.799551 0.112998 0.014306 0.034 Uiso 1 1 calc R . . . .
C6 C 0.3593(3) 0.2601(3) 0.6275(3) 0.0229(8) Uani 1 1 d . . . . .
H6A H 0.277921 0.242994 0.649704 0.027 Uiso 1 1 calc R . . . .
H6B H 0.377154 0.283634 0.685607 0.027 Uiso 1 1 calc R . . . .
C7 C 0.1632(3) 0.1904(4) 0.4878(3) 0.0266(9) Uani 1 1 d . . . . .
H7 H 0.173285 0.121639 0.538514 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7036(3) 0.1007(3) 0.4220(3) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.3656(3) 0.3604(3) 0.5359(3) 0.0204(8) Uani 1 1 d . . . . .
C10 C 0.4680(3) 0.3819(3) 0.4619(3) 0.0210(8) Uani 1 1 d . . . . .
H10 H 0.534600 0.326191 0.463129 0.025 Uiso 1 1 calc R . . . .
C11 C 0.5372(3) 0.3326(3) 0.2047(3) 0.0233(8) Uani 1 1 d . . . . .
H11 H 0.610513 0.287630 0.207347 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4747(3) 0.4821(3) 0.3871(3) 0.0212(8) Uani 1 1 d . . . . .
H12 H 0.545330 0.494774 0.337477 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2685(3) 0.4417(3) 0.5288(3) 0.0242(8) Uani 1 1 d . . . . .
H13 H 0.196977 0.427737 0.576759 0.029 Uiso 1 1 calc R . . . .
C14 C 0.0380(4) 0.3551(4) 0.4260(4) 0.0407(12) Uani 1 1 d . . . . .
H14 H -0.036261 0.399455 0.430171 0.049 Uiso 1 1 calc R . . . .
C15 C 0.2376(3) 0.3204(3) 0.3402(3) 0.0201(8) Uani 1 1 d . . . . .
C16 C 0.1354(3) 0.0612(3) 0.2136(3) 0.0250(9) Uani 1 1 d . . . . .
H16 H 0.058846 0.041369 0.241344 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8684(3) 0.2138(3) 0.1863(3) 0.0214(8) Uani 1 1 d . . . . .
H17 H 0.886902 0.135829 0.183402 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3388(3) 0.3586(3) 0.2645(3) 0.0188(8) Uani 1 1 d . . . . .
C19 C 0.4526(4) 0.1657(4) -0.0759(3) 0.0289(9) Uani 1 1 d . . . . .
H19 H 0.482993 0.188955 -0.148648 0.035 Uiso 1 1 calc R . . . .
C20 C 0.8796(3) 0.2957(3) 0.0951(3) 0.0252(9) Uani 1 1 d . . . . .
H20 H 0.905365 0.274079 0.030055 0.030 Uiso 1 1 calc R . . . .
C21 C 0.1746(3) 0.0953(3) 0.1079(3) 0.0262(9) Uani 1 1 d . . . . .
H21 H 0.124691 0.102120 0.061749 0.031 Uiso 1 1 calc R . . . .
C22 C 0.3392(4) 0.1520(4) -0.0412(3) 0.0289(9) Uani 1 1 d . . . . .
H22 H 0.291133 0.163462 -0.089825 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5285(3) 0.1454(3) -0.0041(3) 0.0232(8) Uani 1 1 d . . . . .
C24 C 0.2898(3) 0.1202(3) 0.0690(3) 0.0219(8) Uani 1 1 d . . . . .
C25 C 0.6639(3) 0.0905(3) 0.1412(3) 0.0211(8) Uani 1 1 d . . . . .
H25 H 0.711873 0.068229 0.190847 0.025 Uiso 1 1 calc R . . . .
C26 C 0.3036(4) 0.7582(3) 0.3237(3) 0.0297(9) Uani 1 1 d . . . . .
H26A H 0.329549 0.828369 0.276339 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.286433 0.766803 0.395834 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.233412 0.743310 0.307562 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.8160(4) 0.4414(4) 0.1926(4) 0.0343(10) Uani 1 1 d . . . . .
H27 H 0.798252 0.519578 0.195133 0.041 Uiso 1 1 calc R . . . .
C28 C 0.2737(3) 0.5426(3) 0.4534(3) 0.0267(9) Uani 1 1 d . . . . .
H28 H 0.205989 0.596428 0.449037 0.032 Uiso 1 1 calc R . . . .
C29 C 0.8534(3) 0.4099(3) 0.0980(3) 0.0269(9) Uani 1 1 d . . . . .
C30 C 0.8046(4) 0.3561(4) 0.2847(3) 0.0313(10) Uani 1 1 d . . . . .
H30 H 0.778395 0.377300 0.349843 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8305(3) 0.2422(4) 0.2830(3) 0.0249(9) Uani 1 1 d . . . . .
C32 C 0.1216(4) 0.4977(4) 0.2701(4) 0.0359(11) Uani 1 1 d . . . . .
H32 H 0.048183 0.543138 0.270420 0.043 Uiso 1 1 calc R . . . .
C33 C 0.3275(4) 0.4665(3) 0.1969(3) 0.0269(9) Uani 1 1 d . . . . .
C34 C 0.2086(3) 0.0558(3) 0.2797(3) 0.0203(8) Uani 1 1 d . . . . .
H34 H 0.179024 0.034374 0.352674 0.024 Uiso 1 1 calc R . . . .
C35 C 0.2160(4) 0.5337(4) 0.2006(3) 0.0325(10) Uani 1 1 d . . . . .
H35 H 0.208746 0.605301 0.152879 0.039 Uiso 1 1 calc R . . . .
C36 C 0.8178(3) 0.1511(4) 0.3825(3) 0.0318(10) Uani 1 1 d . . . . .
H36A H 0.829973 0.183341 0.438015 0.038 Uiso 1 1 calc R . . . .
H36B H 0.881238 0.088055 0.372453 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5337(4) 0.4407(3) 0.1354(3) 0.0287(9) Uani 1 1 d . . . . .
H37 H 0.603314 0.467539 0.092216 0.034 Uiso 1 1 calc R . . . .
C38 C 0.6492(4) 0.1475(4) -0.0364(3) 0.0292(9) Uani 1 1 d . . . . .
H38 H 0.683484 0.170465 -0.108314 0.035 Uiso 1 1 calc R . . . .
C39 C 0.1310(4) 0.3906(4) 0.3440(3) 0.0302(9) Uani 1 1 d . . . . .
C40 C 0.4294(4) 0.5058(3) 0.1315(3) 0.0282(9) Uani 1 1 d . . . . .
H40 H 0.425496 0.578038 0.084283 0.034 Uiso 1 1 calc R . . . .
O9 O 0.0968(4) 0.2652(4) 0.7921(5) 0.106(2) Uani 1 1 d . . . . .
C41 C 0.0536(4) 0.2583(4) 0.4987(4) 0.0360(11) Uani 1 1 d . . . . .
H41 H -0.007955 0.236165 0.556282 0.043 Uiso 1 1 calc R . . . .
O10 O 0.0358(5) 0.1037(5) 0.9126(3) 0.1045(19) Uani 1 1 d . . . . .
C42 C 0.8399(5) 0.6023(4) -0.0004(5) 0.0558(15) Uani 1 1 d . . . . .
H42A H 0.855937 0.645480 -0.072920 0.084 Uiso 1 1 calc GR . . . .
H42B H 0.887169 0.624288 0.038765 0.084 Uiso 1 1 calc GR . . . .
H42C H 0.757276 0.618973 0.030958 0.084 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 Gd1 3.9340(7) 2_656 ?
Gd1 O1 2.366(2) . ?
Gd1 O2 2.422(3) 2_656 ?
Gd1 O3 2.368(2) 2_656 ?
Gd1 O5 2.639(2) 2_656 ?
Gd1 O5 2.338(2) . ?
Gd1 N1 2.621(3) . ?
Gd1 N2 2.623(3) . ?
Gd1 N3 2.565(3) . ?
Gd1 C2 2.903(4) 2_656 ?
Gd1 N4 2.614(3) . ?
Cl1 O7 1.429(3) . ?
Cl1 O8 1.410(4) . ?
Cl1 O9 1.411(4) . ?
Cl1 O10 1.417(5) . ?
O1 C8 1.255(4) . ?
O2 C2 1.239(4) . ?
O3 C8 1.261(4) . ?
O4 C3 1.375(5) . ?
O4 C26 1.430(5) . ?
O5 C2 1.282(4) . ?
N1 C4 1.367(5) . ?
N1 C25 1.331(5) . ?
N2 C7 1.327(5) . ?
N2 C15 1.372(5) . ?
N3 C1 1.371(5) . ?
N3 C34 1.327(5) . ?
O6 C29 1.369(5) . ?
O6 C42 1.417(6) . ?
C1 C4 1.443(5) . ?
C1 C24 1.404(5) . ?
C2 C6 1.505(5) . ?
N4 C11 1.331(5) . ?
N4 C18 1.358(5) . ?
C3 C12 1.388(5) . ?
C3 C28 1.389(5) . ?
C4 C23 1.402(5) . ?
C5 H5 0.9500 . ?
C5 C25 1.395(5) . ?
C5 C38 1.365(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C9 1.503(5) . ?
C7 H7 0.9500 . ?
C7 C41 1.415(6) . ?
C8 C36 1.520(5) . ?
C9 C10 1.396(5) . ?
C9 C13 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C11 C37 1.412(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C28 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C39 1.406(6) . ?
C14 C41 1.350(7) . ?
C15 C18 1.442(5) . ?
C15 C39 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C21 1.372(6) . ?
C16 C34 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C20 1.371(5) . ?
C17 C31 1.392(5) . ?
C18 C33 1.405(6) . ?
C19 H19 0.9500 . ?
C19 C22 1.348(6) . ?
C19 C23 1.442(6) . ?
C20 H20 0.9500 . ?
C20 C29 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C24 1.408(6) . ?
C22 H22 0.9500 . ?
C22 C24 1.443(6) . ?
C23 C38 1.405(6) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C29 1.382(6) . ?
C27 C30 1.403(6) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 C36 1.507(6) . ?
C32 H32 0.9500 . ?
C32 C35 1.340(6) . ?
C32 C39 1.435(6) . ?
C33 C35 1.430(6) . ?
C33 C40 1.400(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C40 1.358(6) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 Gd1 69.21(6) . 2_656 ?
O1 Gd1 O2 97.46(9) . 2_656 ?
O1 Gd1 O3 137.86(8) . 2_656 ?
O1 Gd1 O5 72.14(8) . 2_656 ?
O1 Gd1 N1 75.87(9) . . ?
O1 Gd1 N2 124.57(9) . . ?
O1 Gd1 N3 138.35(9) . . ?
O1 Gd1 C2 82.88(9) . 2_656 ?
O1 Gd1 N4 76.90(9) . . ?
O2 Gd1 Gd1 85.19(6) 2_656 2_656 ?
O2 Gd1 O5 50.90(8) 2_656 2_656 ?
O2 Gd1 N1 65.48(9) 2_656 . ?
O2 Gd1 N2 137.70(9) 2_656 . ?
O2 Gd1 N3 74.22(9) 2_656 . ?
O2 Gd1 C2 24.88(9) 2_656 2_656 ?
O2 Gd1 N4 132.95(9) 2_656 . ?
O3 Gd1 Gd1 68.80(6) 2_656 2_656 ?
O3 Gd1 O2 75.71(9) 2_656 2_656 ?
O3 Gd1 O5 71.76(8) 2_656 2_656 ?
O3 Gd1 N1 132.36(9) 2_656 . ?
O3 Gd1 N2 75.58(9) 2_656 . ?
O3 Gd1 N3 80.67(9) 2_656 . ?
O3 Gd1 C2 74.13(9) 2_656 2_656 ?
O3 Gd1 N4 137.51(9) 2_656 . ?
O5 Gd1 Gd1 35.16(5) 2_656 2_656 ?
O5 Gd1 Gd1 40.55(6) . 2_656 ?
O5 Gd1 O1 75.46(8) . . ?
O5 Gd1 O2 124.81(9) . 2_656 ?
O5 Gd1 O3 75.21(9) . 2_656 ?
O5 Gd1 O5 75.71(9) . 2_656 ?
O5 Gd1 N1 150.64(9) . . ?
O5 Gd1 N2 75.83(9) . . ?
O5 Gd1 N3 142.83(9) . . ?
O5 Gd1 C2 101.51(9) . 2_656 ?
O5 Gd1 C2 26.19(9) 2_656 2_656 ?
O5 Gd1 N4 99.32(9) . . ?
N1 Gd1 Gd1 130.48(7) . 2_656 ?
N1 Gd1 O5 101.29(8) . 2_656 ?
N1 Gd1 N2 116.48(9) . . ?
N1 Gd1 C2 81.06(9) . 2_656 ?
N2 Gd1 Gd1 112.08(7) . 2_656 ?
N2 Gd1 O5 141.00(9) . 2_656 ?
N2 Gd1 C2 149.20(10) . 2_656 ?
N3 Gd1 Gd1 146.63(7) . 2_656 ?
N3 Gd1 O5 122.62(8) . 2_656 ?
N3 Gd1 N1 63.43(9) . . ?
N3 Gd1 N2 71.00(9) . . ?
N3 Gd1 C2 98.51(9) . 2_656 ?
N3 Gd1 N4 79.92(9) . . ?
C2 Gd1 Gd1 61.09(7) 2_656 2_656 ?
N4 Gd1 Gd1 132.13(6) . 2_656 ?
N4 Gd1 O5 148.92(8) . 2_656 ?
N4 Gd1 N1 67.91(9) . . ?
N4 Gd1 N2 62.44(9) . . ?
N4 Gd1 C2 146.15(9) . 2_656 ?
O8 Cl1 O7 111.1(2) . . ?
O8 Cl1 O9 110.7(3) . . ?
O8 Cl1 O10 105.8(3) . . ?
O9 Cl1 O7 111.4(2) . . ?
O9 Cl1 O10 110.2(4) . . ?
O10 Cl1 O7 107.5(3) . . ?
C8 O1 Gd1 137.5(2) . . ?
C2 O2 Gd1 99.8(2) . 2_656 ?
C8 O3 Gd1 138.0(2) . 2_656 ?
C3 O4 C26 116.3(3) . . ?
Gd1 O5 Gd1 104.29(9) . 2_656 ?
C2 O5 Gd1 88.4(2) . 2_656 ?
C2 O5 Gd1 163.8(2) . . ?
C4 N1 Gd1 118.3(2) . . ?
C25 N1 Gd1 123.8(2) . . ?
C25 N1 C4 117.7(3) . . ?
C7 N2 Gd1 123.3(3) . . ?
C7 N2 C15 117.4(3) . . ?
C15 N2 Gd1 118.8(2) . . ?
C1 N3 Gd1 120.1(2) . . ?
C34 N3 Gd1 122.5(2) . . ?
C34 N3 C1 117.4(3) . . ?
C29 O6 C42 118.0(4) . . ?
N3 C1 C4 118.3(3) . . ?
N3 C1 C24 122.4(3) . . ?
C24 C1 C4 119.2(3) . . ?
O2 C2 Gd1 55.33(18) . 2_656 ?
O2 C2 O5 120.1(3) . . ?
O2 C2 C6 119.5(3) . . ?
O5 C2 Gd1 65.36(18) . 2_656 ?
O5 C2 C6 120.3(3) . . ?
C6 C2 Gd1 167.6(2) . 2_656 ?
C11 N4 Gd1 122.4(2) . . ?
C11 N4 C18 117.7(3) . . ?
C18 N4 Gd1 119.6(2) . . ?
O4 C3 C12 116.8(3) . . ?
O4 C3 C28 123.7(3) . . ?
C12 C3 C28 119.5(4) . . ?
N1 C4 C1 117.5(3) . . ?
N1 C4 C23 122.5(3) . . ?
C23 C4 C1 119.8(3) . . ?
C25 C5 H5 120.6 . . ?
C38 C5 H5 120.6 . . ?
C38 C5 C25 118.7(4) . . ?
C2 C6 H6A 107.8 . . ?
C2 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
C9 C6 C2 117.9(3) . . ?
C9 C6 H6A 107.8 . . ?
C9 C6 H6B 107.8 . . ?
N2 C7 H7 118.5 . . ?
N2 C7 C41 123.0(4) . . ?
C41 C7 H7 118.5 . . ?
O1 C8 O3 126.0(3) . . ?
O1 C8 C36 119.1(3) . . ?
O3 C8 C36 114.9(3) . . ?
C10 C9 C6 123.0(3) . . ?
C13 C9 C6 119.1(3) . . ?
C13 C9 C10 117.7(4) . . ?
C9 C10 H10 119.3 . . ?
C12 C10 C9 121.5(3) . . ?
C12 C10 H10 119.3 . . ?
N4 C11 H11 118.6 . . ?
N4 C11 C37 122.7(4) . . ?
C37 C11 H11 118.6 . . ?
C3 C12 H12 120.0 . . ?
C10 C12 C3 120.1(3) . . ?
C10 C12 H12 120.0 . . ?
C9 C13 H13 119.3 . . ?
C28 C13 C9 121.4(4) . . ?
C28 C13 H13 119.3 . . ?
C39 C14 H14 119.8 . . ?
C41 C14 H14 119.8 . . ?
C41 C14 C39 120.4(4) . . ?
N2 C15 C18 117.6(3) . . ?
N2 C15 C39 122.8(4) . . ?
C39 C15 C18 119.4(4) . . ?
C21 C16 H16 120.3 . . ?
C21 C16 C34 119.4(4) . . ?
C34 C16 H16 120.3 . . ?
C20 C17 H17 119.1 . . ?
C20 C17 C31 121.7(4) . . ?
C31 C17 H17 119.1 . . ?
N4 C18 C15 118.0(3) . . ?
N4 C18 C33 123.1(3) . . ?
C33 C18 C15 118.8(3) . . ?
C22 C19 H19 119.6 . . ?
C22 C19 C23 120.8(4) . . ?
C23 C19 H19 119.6 . . ?
C17 C20 H20 120.1 . . ?
C17 C20 C29 119.9(4) . . ?
C29 C20 H20 120.1 . . ?
C16 C21 H21 120.5 . . ?
C16 C21 C24 119.0(4) . . ?
C24 C21 H21 120.5 . . ?
C19 C22 H22 119.6 . . ?
C19 C22 C24 120.8(4) . . ?
C24 C22 H22 119.6 . . ?
C4 C23 C19 119.4(4) . . ?
C4 C23 C38 117.4(4) . . ?
C38 C23 C19 123.1(4) . . ?
C1 C24 C21 117.9(3) . . ?
C1 C24 C22 119.6(4) . . ?
C21 C24 C22 122.4(4) . . ?
N1 C25 C5 123.3(4) . . ?
N1 C25 H25 118.3 . . ?
C5 C25 H25 118.3 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 H27 120.6 . . ?
C29 C27 C30 118.8(4) . . ?
C30 C27 H27 120.6 . . ?
C3 C28 H28 120.2 . . ?
C13 C28 C3 119.7(4) . . ?
C13 C28 H28 120.2 . . ?
O6 C29 C20 115.0(4) . . ?
O6 C29 C27 124.9(4) . . ?
C27 C29 C20 120.1(4) . . ?
C27 C30 H30 119.2 . . ?
C31 C30 C27 121.7(4) . . ?
C31 C30 H30 119.2 . . ?
C17 C31 C36 121.0(4) . . ?
C30 C31 C17 117.8(4) . . ?
C30 C31 C36 121.2(4) . . ?
C35 C32 H32 119.9 . . ?
C35 C32 C39 120.3(4) . . ?
C39 C32 H32 119.9 . . ?
C18 C33 C35 120.0(4) . . ?
C40 C33 C18 117.3(4) . . ?
C40 C33 C35 122.7(4) . . ?
N3 C34 C16 123.7(4) . . ?
N3 C34 H34 118.1 . . ?
C16 C34 H34 118.1 . . ?
C32 C35 C33 121.3(4) . . ?
C32 C35 H35 119.4 . . ?
C33 C35 H35 119.4 . . ?
C8 C36 H36A 107.9 . . ?
C8 C36 H36B 107.9 . . ?
C31 C36 C8 117.7(3) . . ?
C31 C36 H36A 107.9 . . ?
C31 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C11 C37 H37 120.5 . . ?
C40 C37 C11 119.0(4) . . ?
C40 C37 H37 120.5 . . ?
C5 C38 C23 120.0(4) . . ?
C5 C38 H38 120.0 . . ?
C23 C38 H38 120.0 . . ?
C14 C39 C32 122.4(4) . . ?
C15 C39 C14 117.3(4) . . ?
C15 C39 C32 120.1(4) . . ?
C33 C40 H40 120.0 . . ?
C37 C40 C33 120.1(4) . . ?
C37 C40 H40 120.0 . . ?
C7 C41 H41 120.6 . . ?
C14 C41 C7 118.8(4) . . ?
C14 C41 H41 120.6 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
