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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q
_database_code_depnum_ccdc_archive 'CCDC 2374228'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 N7 O8 Sm, 1[C3H7NO]'
_chemical_formula_sum            'C57 H55 N8 O9 Sm'
_chemical_formula_weight         1146.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.0812(9)
_cell_length_b                   14.3916(5)
_cell_length_c                   27.6124(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.4560(10)
_cell_angle_gamma                90
_cell_volume                     10298.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8314
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8140.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35455
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8462
_reflns_number_total             9069
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.311
_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)+140.0230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H4C-H1WA_$1
 2.2 with sigma of 0.02
 H1WA_$1-H4C
 2.2 with sigma of 0.01
 Sm1-H1WA \\sim Sm1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C41) = Uanis(C42) = Uanis(C45) = Uanis(C43) = Uanis(C44) = Uanis(C46A) =
Uanis(C51A) = Uanis(C50A) = Uanis(C49A) = Uanis(C48A) = Uanis(C47A) = Uanis(C40)
Uanis(N5) = Uanis(N6) = Uanis(N6A) = Uanis(N5A)
Uanis(O5) = Uanis(O6A)
Uanis(C35) = Uanis(C36A) = Uanis(C37A) = Uanis(C37) = Uanis(C36) = Uanis(C35A)
Uanis(C38A) = Uanis(C38)
Uanis(C50) = Uanis(C46) = Uanis(C51) = Uanis(C47) = Uanis(C49) = Uanis(C48) =
Uanis(C45A) = Uanis(C42A) = Uanis(C40A) = Uanis(C41A) = Uanis(C43A) =
Uanis(C44A)
Uanis(O6) = Uanis(O5A)
4. Others
 Fixed Sof: O5(0.75) O6(0.75) C50(0.75) H50(0.75) N6(0.75) C36(0.75) N5(0.75)
 C46(0.75) C41(0.75) H41(0.75) C51(0.75) H51(0.75) C47(0.75) H47(0.75)
 C49(0.75) H49(0.75) C37(0.75) C35(0.75) C40(0.75) C39(0.75) C42(0.75)
 H42(0.75) C45(0.75) H45(0.75) C48(0.75) H48(0.75) C43(0.75) H43(0.75)
 C44(0.75) H44(0.75) C38(0.75) H38A(0.75) H38B(0.75) H38C(0.75) O5A(0.25)
 C39A(0.25) N5A(0.25) C45A(0.25) H45A(0.25) C38A(0.25) H38D(0.25) H38E(0.25)
 H38F(0.25) C36A(0.25) C42A(0.25) H42A(0.25) O6A(0.25) C40A(0.25) N6A(0.25)
 C46A(0.25) C51A(0.25) H51A(0.25) C50A(0.25) H50A(0.25) C49A(0.25) H49A(0.25)
 C48A(0.25) H48A(0.25) C47A(0.25) H47A(0.25) C37A(0.25) C35A(0.25) C41A(0.25)
 H41A(0.25) C43A(0.25) H43A(0.25) C44A(0.25) H44A(0.25)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C13(H13), C15(H15), C7(H7), C52(H52), C27(H27), C50(H50),
 C24(H24), C34(H34), C8(H8), C11(H11), C28(H28), C31(H31), C41(H41), C51(H51),
 C47(H47), C30(H30), C16(H16), C9(H9), C10(H10), C26(H26), C32(H32), C49(H49),
 C33(H33), C25(H25), C42(H42), C45(H45), C48(H48), C43(H43), C44(H44),
 C45A(H45A), C42A(H42A), C51A(H51A), C50A(H50A), C49A(H49A), C48A(H48A),
 C47A(H47A), C41A(H41A), C43A(H43A), C44A(H44A)
5.c Fitted hexagon refined as free rotating group:
 C46A(C51A,C50A,C49A,C48A,C47A)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.67143(2) 0.44598(2) 0.49963(2) 0.01998(11) Uani 1 1 d D . . . .
O2 O 0.71035(17) 0.5232(3) 0.57375(17) 0.0238(10) Uani 1 1 d . . . . .
O3 O 0.58240(17) 0.4477(3) 0.47383(17) 0.0258(10) Uani 1 1 d . . . . .
O1 O 0.74462(17) 0.5232(3) 0.47686(16) 0.0225(10) Uani 1 1 d . . . . .
O1W O 0.63908(17) 0.6028(3) 0.49880(17) 0.0220(10) Uani 1 1 d G . . . .
H1WA H 0.656107 0.654529 0.497264 0.033 Uiso 1 1 d DG U . . .
H1WB H 0.608388 0.619960 0.504565 0.033 Uiso 1 1 d DG U . . .
O4 O 0.62967(17) 0.3729(3) 0.56346(17) 0.0264(11) Uani 1 1 d . . . . .
N2 N 0.8235(2) 0.7156(4) 0.50713(19) 0.0206(12) Uani 1 1 d . . . . .
N1 N 0.8001(2) 0.6494(4) 0.47408(19) 0.0233(13) Uani 1 1 d . . . . .
O7 O 0.73723(17) 0.3433(3) 0.53886(17) 0.0239(10) Uani 1 1 d . . . . .
N3 N 0.4966(2) 0.3987(4) 0.4640(2) 0.0203(12) Uani 1 1 d . . . . .
N7 N 0.7343(2) 0.2434(4) 0.6018(2) 0.0231(13) Uani 1 1 d . . . . .
O5 O 0.6642(4) 0.4488(5) 0.4138(3) 0.0226(17) Uani 0.75 1 d . . P A 1
O6 O 0.6529(3) 0.2889(4) 0.4757(2) 0.0222(14) Uani 0.75 1 d . . P A 1
C3 C 0.8084(3) 0.6977(5) 0.5489(2) 0.0222(15) Uani 1 1 d . . . . .
N4 N 0.4636(2) 0.3470(4) 0.4898(2) 0.0217(12) Uani 1 1 d . . . . .
C29 C 0.4794(3) 0.4313(4) 0.4164(2) 0.0195(14) Uani 1 1 d . . . . .
C14 C 0.8012(3) 0.5928(5) 0.3444(3) 0.0301(17) Uani 1 1 d . . . . .
H14 H 0.780292 0.561659 0.319041 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7629(3) 0.6009(5) 0.6355(2) 0.0226(15) Uani 1 1 d . . . . .
C12 C 0.8157(3) 0.6426(5) 0.4267(2) 0.0237(15) Uani 1 1 d . . . . .
C5 C 0.7463(2) 0.5791(4) 0.5828(2) 0.0188(14) Uani 1 1 d . . . . .
C1 C 0.7692(2) 0.5909(4) 0.4976(2) 0.0193(14) Uani 1 1 d . . . . .
C2 C 0.7732(3) 0.6208(5) 0.5466(2) 0.0228(15) Uani 1 1 d . . . . .
C17 C 0.8623(3) 0.6831(5) 0.4183(3) 0.0278(16) Uani 1 1 d . . . . .
H17 H 0.883263 0.713829 0.443817 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7849(3) 0.5978(5) 0.3897(2) 0.0244(15) Uani 1 1 d . . . . .
H13 H 0.752937 0.571060 0.395751 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5457(2) 0.4028(4) 0.4886(2) 0.0195(14) Uani 1 1 d . . . . .
C15 C 0.8473(3) 0.6318(5) 0.3345(3) 0.0328(18) Uani 1 1 d . . . . .
H15 H 0.858318 0.627505 0.302974 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8263(3) 0.7575(5) 0.5917(3) 0.0268(16) Uani 1 1 d . . . . .
H4A H 0.854666 0.726389 0.611773 0.040 Uiso 1 1 calc R U . . .
H4B H 0.797710 0.768043 0.611217 0.040 Uiso 1 1 calc R U . . .
H4C H 0.838408 0.817186 0.580269 0.040 Uiso 1 1 calc DR U . . .
C7 C 0.7333(3) 0.6575(5) 0.6616(2) 0.0271(16) Uani 1 1 d . . . . .
H7 H 0.702559 0.684640 0.646163 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7312(3) 0.2645(5) 0.5556(3) 0.0246(15) Uani 1 1 d . . . . .
H52 H 0.723678 0.215484 0.532890 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5443(3) 0.3452(4) 0.5300(2) 0.0196(14) Uani 1 1 d . . . . .
C27 C 0.5849(3) 0.0853(5) 0.6155(3) 0.0314(17) Uani 1 1 d . . . . .
H27 H 0.582404 0.023156 0.603900 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4917(2) 0.3154(4) 0.5281(2) 0.0178(14) Uani 1 1 d . . . . .
C50 C 0.6853(6) 0.5364(10) 0.2378(4) 0.0256(9) Uani 0.75 1 d . . P A 1
H50 H 0.700583 0.526292 0.208656 0.031 Uiso 0.75 1 calc R U P A 1
N6 N 0.6216(3) 0.3164(6) 0.3108(3) 0.0276(12) Uani 0.75 1 d . . P A 1
C24 C 0.5957(3) 0.2669(5) 0.6486(3) 0.0291(17) Uani 1 1 d . . . . .
H24 H 0.601043 0.328544 0.660407 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5887(3) 0.3279(5) 0.5632(2) 0.0211(14) Uani 1 1 d . . . . .
C34 C 0.4276(3) 0.4234(5) 0.3987(3) 0.0305(17) Uani 1 1 d . . . . .
H34 H 0.403888 0.397494 0.418741 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5880(2) 0.2502(5) 0.5992(3) 0.0221(15) Uani 1 1 d . . . . .
C8 C 0.7486(3) 0.6746(6) 0.7102(3) 0.0367(19) Uani 1 1 d . . . . .
H8 H 0.729141 0.716094 0.727703 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6292(5) 0.2931(9) 0.3921(4) 0.0251(13) Uani 0.75 1 d . . P A 1
C11 C 0.8076(3) 0.5612(6) 0.6584(3) 0.0359(18) Uani 1 1 d . . . . .
H11 H 0.828692 0.523598 0.640446 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5827(3) 0.1594(5) 0.5823(3) 0.0269(16) Uani 1 1 d . . . . .
H28 H 0.577634 0.147424 0.548253 0.032 Uiso 1 1 calc R U . . .
N5 N 0.6383(3) 0.3973(6) 0.3353(3) 0.0276(12) Uani 0.75 1 d . . P A 1
C46 C 0.6505(4) 0.4763(7) 0.3080(4) 0.0256(9) Uani 0.75 1 d . . P A 1
C21 C 0.4663(3) 0.2617(5) 0.5646(3) 0.0276(16) Uani 1 1 d . . . . .
H21A H 0.484914 0.203310 0.571699 0.041 Uiso 1 1 calc R U . . .
H21B H 0.430528 0.248193 0.551562 0.041 Uiso 1 1 calc R U . . .
H21C H 0.466564 0.298199 0.594579 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4946(3) 0.5019(7) 0.3409(3) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.517792 0.529872 0.321026 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7443(3) 0.3147(6) 0.6385(3) 0.039(2) Uani 1 1 d . . . . .
H54A H 0.775277 0.298534 0.660296 0.059 Uiso 1 1 calc R U . . .
H54B H 0.714744 0.319450 0.657391 0.059 Uiso 1 1 calc R U . . .
H54C H 0.749558 0.374373 0.622723 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6275(4) 0.0841(7) 0.4621(4) 0.0342(9) Uani 0.75 1 d . . P A 1
H41 H 0.663977 0.084878 0.469086 0.041 Uiso 0.75 1 calc R U P A 1
C51 C 0.6716(4) 0.4606(7) 0.2651(4) 0.0256(9) Uani 0.75 1 d . . P A 1
H51 H 0.676807 0.399028 0.254287 0.031 Uiso 0.75 1 calc R U P A 1
C53 C 0.7249(3) 0.1490(5) 0.6183(3) 0.0318(17) Uani 1 1 d . . . . .
H53A H 0.692550 0.147513 0.633187 0.048 Uiso 1 1 calc R U . . .
H53B H 0.753440 0.129779 0.642423 0.048 Uiso 1 1 calc R U . . .
H53C H 0.722545 0.106443 0.590456 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6424(4) 0.5655(7) 0.3238(4) 0.0256(9) Uani 0.75 1 d . . P A 1
H47 H 0.627938 0.575711 0.353448 0.031 Uiso 0.75 1 calc R U P A 1
C30 C 0.5130(3) 0.4723(5) 0.3872(3) 0.0328(18) Uani 1 1 d . . . . .
H30 H 0.548374 0.480029 0.399009 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8772(3) 0.6776(5) 0.3722(3) 0.0341(18) Uani 1 1 d . . . . .
H16 H 0.908699 0.705737 0.365810 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7916(4) 0.6322(6) 0.7337(3) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.800731 0.641339 0.767601 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8214(3) 0.5764(6) 0.7076(3) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.851660 0.548234 0.723462 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5905(3) 0.1024(5) 0.6645(3) 0.0325(18) Uani 1 1 d . . . . .
H26 H 0.590922 0.052402 0.687009 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4437(3) 0.4920(5) 0.3228(3) 0.0321(17) Uani 1 1 d . . . . .
H32 H 0.431773 0.511825 0.290682 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6768(4) 0.6249(8) 0.2526(4) 0.0256(9) Uani 0.75 1 d . . P A 1
H49 H 0.685370 0.675913 0.233235 0.031 Uiso 0.75 1 calc R U P A 1
C37 C 0.6159(4) 0.2552(7) 0.3442(4) 0.0251(13) Uani 0.75 1 d . . P A 1
C33 C 0.4103(3) 0.4529(6) 0.3522(3) 0.0358(18) Uani 1 1 d . . . . .
H33 H 0.374870 0.446060 0.340269 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5955(3) 0.1933(5) 0.6810(3) 0.0342(18) Uani 1 1 d . . . . .
H25 H 0.598960 0.205301 0.715061 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6452(4) 0.3857(8) 0.3842(4) 0.0251(13) Uani 0.75 1 d . . P A 1
C40 C 0.6017(4) 0.1636(7) 0.4441(4) 0.0342(9) Uani 0.75 1 d . . P A 1
C39 C 0.6304(3) 0.2522(6) 0.4382(4) 0.022(2) Uani 0.75 1 d . . P A 1
C42 C 0.6005(4) 0.0047(7) 0.4700(4) 0.0342(9) Uani 0.75 1 d . . P A 1
H42 H 0.618111 -0.050084 0.481593 0.041 Uiso 0.75 1 calc R U P A 1
C45 C 0.5483(4) 0.1617(7) 0.4339(4) 0.0342(9) Uani 0.75 1 d . . P A 1
H45 H 0.530636 0.214935 0.420243 0.041 Uiso 0.75 1 calc R U P A 1
C48 C 0.6559(4) 0.6406(7) 0.2958(3) 0.0256(9) Uani 0.75 1 d . . P A 1
H48 H 0.650727 0.702378 0.306319 0.031 Uiso 0.75 1 calc R U P A 1
C43 C 0.5463(4) 0.0055(7) 0.4605(4) 0.0342(9) Uani 0.75 1 d . . P A 1
H43 H 0.527352 -0.048983 0.466227 0.041 Uiso 0.75 1 calc R U P A 1
C44 C 0.5209(4) 0.0832(7) 0.4434(4) 0.0342(9) Uani 0.75 1 d . . P A 1
H44 H 0.484255 0.083397 0.437940 0.041 Uiso 0.75 1 calc R U P A 1
C38 C 0.6002(6) 0.1614(9) 0.3297(5) 0.056(3) Uani 0.75 1 d . . P A 1
H38A H 0.564420 0.151269 0.335981 0.085 Uiso 0.75 1 calc R U P A 1
H38B H 0.622710 0.116542 0.348367 0.085 Uiso 0.75 1 calc R U P A 1
H38C H 0.602958 0.153264 0.294801 0.085 Uiso 0.75 1 calc R U P A 1
O5A O 0.6596(9) 0.3011(15) 0.4504(8) 0.0222(14) Uani 0.25 1 d . . P A 2
C39A C 0.6485(10) 0.441(2) 0.3681(10) 0.024(6) Uani 0.25 1 d . . P A 2
N5A N 0.6160(9) 0.2062(16) 0.3939(8) 0.0276(12) Uani 0.25 1 d . . P A 2
C45A C 0.6778(13) 0.475(2) 0.2872(12) 0.0256(9) Uani 0.25 1 d . . P A 2
H45A H 0.692489 0.414387 0.287599 0.031 Uiso 0.25 1 calc R U P A 2
C38A C 0.5850(16) 0.324(3) 0.2770(13) 0.056(3) Uani 0.25 1 d . U P A 2
H38D H 0.564656 0.381072 0.276243 0.085 Uiso 0.25 1 calc R U P A 2
H38E H 0.563976 0.273717 0.261078 0.085 Uiso 0.25 1 calc R U P A 2
H38F H 0.615472 0.333720 0.259840 0.085 Uiso 0.25 1 calc R U P A 2
C36A C 0.6334(11) 0.348(2) 0.3667(11) 0.0251(13) Uani 0.25 1 d . . P A 2
C42A C 0.6312(12) 0.654(2) 0.2866(10) 0.0256(9) Uani 0.25 1 d . . P A 2
H42A H 0.614893 0.713265 0.285458 0.031 Uiso 0.25 1 calc R U P A 2
O6A O 0.6612(13) 0.4848(17) 0.4094(13) 0.0226(17) Uani 0.25 1 d . . P A 2
C40A C 0.6502(12) 0.502(2) 0.3254(11) 0.0256(9) Uani 0.25 1 d . . P A 2
N6A N 0.5919(10) 0.2183(19) 0.3449(9) 0.0276(12) Uani 0.25 1 d . . P A 2
C46A C 0.6052(8) 0.1271(13) 0.4197(8) 0.0342(9) Uani 0.25 1 d G . P A 2
C51A C 0.5594(7) 0.0789(13) 0.4072(7) 0.0342(9) Uani 0.25 1 d G . P A 2
H51A H 0.536312 0.098156 0.380034 0.041 Uiso 0.25 1 calc R U P A 2
C50A C 0.5475(6) 0.0024(13) 0.4346(8) 0.0342(9) Uani 0.25 1 d G . P A 2
H50A H 0.516205 -0.030543 0.426126 0.041 Uiso 0.25 1 calc R U P A 2
C49A C 0.5813(8) -0.0258(12) 0.4744(7) 0.0342(9) Uani 0.25 1 d G . P A 2
H49A H 0.573129 -0.078009 0.493124 0.041 Uiso 0.25 1 calc R U P A 2
C48A C 0.6271(7) 0.0225(14) 0.4868(7) 0.0342(9) Uani 0.25 1 d G . P A 2
H48A H 0.650161 0.003223 0.514029 0.041 Uiso 0.25 1 calc R U P A 2
C47A C 0.6390(7) 0.0989(15) 0.4594(9) 0.0342(9) Uani 0.25 1 d G . P A 2
H47A H 0.670269 0.131923 0.467937 0.041 Uiso 0.25 1 calc R U P A 2
C37A C 0.6023(12) 0.297(2) 0.3301(12) 0.0251(13) Uani 0.25 1 d . . P A 2
C35A C 0.6364(16) 0.285(3) 0.4067(13) 0.0251(13) Uani 0.25 1 d . . P A 2
C41A C 0.6279(12) 0.593(2) 0.3253(12) 0.0256(9) Uani 0.25 1 d . . P A 2
H41A H 0.610352 0.611313 0.352051 0.031 Uiso 0.25 1 calc R U P A 2
C43A C 0.6588(11) 0.625(2) 0.2509(14) 0.0256(9) Uani 0.25 1 d . . P A 2
H43A H 0.662502 0.667197 0.224861 0.031 Uiso 0.25 1 calc R U P A 2
C44A C 0.6840(19) 0.533(3) 0.2494(11) 0.0256(9) Uani 0.25 1 d . . P A 2
H44A H 0.703202 0.515141 0.223622 0.031 Uiso 0.25 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O2 2.446(5) . ?
Sm1 O3 2.351(4) . ?
Sm1 O1 2.354(4) . ?
Sm1 O1W 2.409(5) . ?
Sm1 O4 2.415(5) . ?
Sm1 O7 2.426(5) . ?
Sm1 O5 2.355(9) . ?
Sm1 O6 2.390(6) . ?
Sm1 O5A 2.49(2) . ?
Sm1 O6A 2.54(3) . ?
O2 C5 1.240(8) . ?
O3 C18 1.260(8) . ?
O1 C1 1.267(8) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8693 . ?
O4 C22 1.250(8) . ?
N2 N1 1.410(7) . ?
N2 C3 1.288(9) . ?
N1 C12 1.418(9) . ?
N1 C1 1.378(8) . ?
O7 C52 1.241(8) . ?
N3 N4 1.392(7) . ?
N3 C29 1.419(8) . ?
N3 C18 1.383(8) . ?
N7 C52 1.304(9) . ?
N7 C54 1.445(9) . ?
N7 C53 1.463(9) . ?
O5 C35 1.283(15) . ?
O6 C39 1.249(11) . ?
C3 C2 1.435(9) . ?
C3 C4 1.493(9) . ?
N4 C20 1.300(8) . ?
C29 C34 1.390(9) . ?
C29 C30 1.387(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.368(10) . ?
C14 C15 1.381(11) . ?
C6 C5 1.504(9) . ?
C6 C7 1.380(10) . ?
C6 C11 1.387(10) . ?
C12 C17 1.390(10) . ?
C12 C13 1.385(10) . ?
C5 C2 1.417(9) . ?
C1 C2 1.413(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.376(10) . ?
C13 H13 0.9500 . ?
C18 C19 1.417(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.378(10) . ?
C52 H52 0.9500 . ?
C19 C20 1.435(9) . ?
C19 C22 1.414(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(10) . ?
C27 C26 1.366(11) . ?
C20 C21 1.483(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(16) . ?
C50 C49 1.362(18) . ?
N6 N5 1.391(11) . ?
N6 C37 1.297(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(10) . ?
C24 C25 1.388(10) . ?
C22 C23 1.498(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(10) . ?
C23 C28 1.390(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(12) . ?
C36 C37 1.438(14) . ?
C36 C35 1.421(18) . ?
C36 C39 1.399(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(11) . ?
C28 H28 0.9500 . ?
N5 C46 1.420(13) . ?
N5 C35 1.353(13) . ?
C46 C51 1.380(15) . ?
C46 C47 1.379(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.383(11) . ?
C31 C32 1.372(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.391(15) . ?
C41 C42 1.373(14) . ?
C51 H51 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.398(14) . ?
C30 H30 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.375(13) . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.387(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(15) . ?
C37 C38 1.453(16) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C40 C39 1.497(13) . ?
C40 C45 1.387(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.407(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(14) . ?
C48 H48 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.358(14) . ?
C44 H44 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O5A C35A 1.31(4) . ?
C39A C36A 1.40(4) . ?
C39A O6A 1.31(4) . ?
C39A C40A 1.47(4) . ?
N5A N6A 1.44(3) . ?
N5A C46A 1.39(3) . ?
N5A C35A 1.28(5) . ?
C45A H45A 0.9500 . ?
C45A C40A 1.40(4) . ?
C45A C44A 1.36(5) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A C37A 1.53(5) . ?
C36A C37A 1.43(4) . ?
C36A C35A 1.43(5) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.40(4) . ?
C42A C43A 1.35(4) . ?
C40A C41A 1.42(4) . ?
N6A C37A 1.24(4) . ?
C46A C51A 1.3900 . ?
C46A C47A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C41A H41A 0.9500 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.49(6) . ?
C44A H44A 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
O2 Sm1 O5A 148.4(5) . . ?
O2 Sm1 O6A 135.2(7) . . ?
O3 Sm1 O2 123.46(16) . . ?
O3 Sm1 O1 135.80(16) . . ?
O3 Sm1 O1W 69.77(16) . . ?
O3 Sm1 O4 73.42(15) . . ?
O3 Sm1 O7 140.07(16) . . ?
O3 Sm1 O5 74.4(3) . . ?
O3 Sm1 O6 76.4(2) . . ?
O3 Sm1 O5A 77.6(5) . . ?
O3 Sm1 O6A 73.1(8) . . ?
O1 Sm1 O2 74.73(15) . . ?
O1 Sm1 O1W 81.32(15) . . ?
O1 Sm1 O4 147.80(15) . . ?
O1 Sm1 O7 81.52(15) . . ?
O1 Sm1 O5 72.5(2) . . ?
O1 Sm1 O6 121.2(2) . . ?
O1 Sm1 O5A 107.7(5) . . ?
O1 Sm1 O6A 68.5(8) . . ?
O1W Sm1 O2 72.21(15) . . ?
O1W Sm1 O4 103.22(16) . . ?
O1W Sm1 O7 143.56(15) . . ?
O1W Sm1 O5A 139.3(5) . . ?
O1W Sm1 O6A 77.7(6) . . ?
O4 Sm1 O2 76.45(16) . . ?
O4 Sm1 O7 76.31(15) . . ?
O4 Sm1 O5A 89.8(5) . . ?
O4 Sm1 O6A 143.7(8) . . ?
O7 Sm1 O2 72.35(16) . . ?
O7 Sm1 O5A 76.8(5) . . ?
O7 Sm1 O6A 124.3(7) . . ?
O5 Sm1 O2 144.3(2) . . ?
O5 Sm1 O1W 89.2(2) . . ?
O5 Sm1 O4 138.6(2) . . ?
O5 Sm1 O7 115.6(2) . . ?
O5 Sm1 O6 75.4(2) . . ?
O6 Sm1 O2 135.45(19) . . ?
O6 Sm1 O1W 145.52(19) . . ?
O6 Sm1 O4 72.3(2) . . ?
O6 Sm1 O7 69.99(19) . . ?
O5A Sm1 O6A 69.8(8) . . ?
C5 O2 Sm1 134.1(4) . . ?
C18 O3 Sm1 131.0(4) . . ?
C1 O1 Sm1 128.8(4) . . ?
Sm1 O1W H1WA 128.4 . . ?
Sm1 O1W H1WB 126.4 . . ?
H1WA O1W H1WB 104.6 . . ?
C22 O4 Sm1 132.7(4) . . ?
C3 N2 N1 106.9(5) . . ?
N2 N1 C12 119.7(5) . . ?
C1 N1 N2 110.0(5) . . ?
C1 N1 C12 129.6(6) . . ?
C52 O7 Sm1 127.6(4) . . ?
N4 N3 C29 120.0(5) . . ?
C18 N3 N4 111.4(5) . . ?
C18 N3 C29 128.2(6) . . ?
C52 N7 C54 120.5(6) . . ?
C52 N7 C53 121.8(6) . . ?
C54 N7 C53 117.6(6) . . ?
C35 O5 Sm1 127.6(7) . . ?
C39 O6 Sm1 133.7(6) . . ?
N2 C3 C2 111.9(6) . . ?
N2 C3 C4 119.6(6) . . ?
C2 C3 C4 128.5(6) . . ?
C20 N4 N3 106.2(5) . . ?
C34 C29 N3 119.5(6) . . ?
C30 C29 N3 121.6(6) . . ?
C30 C29 C34 118.9(6) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 C11 119.7(7) . . ?
C11 C6 C5 119.5(6) . . ?
C17 C12 N1 118.1(6) . . ?
C13 C12 N1 120.6(6) . . ?
C13 C12 C17 121.3(7) . . ?
O2 C5 C6 117.3(6) . . ?
O2 C5 C2 123.8(6) . . ?
C2 C5 C6 118.8(6) . . ?
O1 C1 N1 123.4(6) . . ?
O1 C1 C2 130.2(6) . . ?
N1 C1 C2 106.3(5) . . ?
C5 C2 C3 131.3(6) . . ?
C1 C2 C3 104.8(6) . . ?
C1 C2 C5 123.9(6) . . ?
C12 C17 H17 120.9 . . ?
C16 C17 C12 118.2(7) . . ?
C16 C17 H17 120.9 . . ?
C14 C13 C12 118.9(7) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O3 C18 N3 124.0(6) . . ?
O3 C18 C19 130.6(6) . . ?
N3 C18 C19 105.4(5) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(7) . . ?
C16 C15 H15 120.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
O7 C52 N7 125.5(7) . . ?
O7 C52 H52 117.3 . . ?
N7 C52 H52 117.3 . . ?
C18 C19 C20 104.9(6) . . ?
C22 C19 C18 122.2(6) . . ?
C22 C19 C20 132.9(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
N4 C20 C19 112.0(6) . . ?
N4 C20 C21 118.8(6) . . ?
C19 C20 C21 129.0(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(10) . . ?
C37 N6 N5 106.1(8) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
O4 C22 C19 123.3(6) . . ?
O4 C22 C23 117.2(6) . . ?
C19 C22 C23 119.5(6) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 C28 119.7(7) . . ?
C28 C23 C22 119.2(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C35 C36 C37 105.0(9) . . ?
C39 C36 C37 131.0(11) . . ?
C39 C36 C35 123.9(10) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.7(8) . . ?
C10 C11 H11 120.1 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 C27 120.0(7) . . ?
C23 C28 H28 120.0 . . ?
N6 N5 C46 119.2(8) . . ?
C35 N5 N6 112.5(8) . . ?
C35 N5 C46 128.0(9) . . ?
C51 C46 N5 117.3(9) . . ?
C47 C46 N5 121.7(10) . . ?
C47 C46 C51 120.9(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C30 121.7(7) . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.4(10) . . ?
C50 C51 H51 120.5 . . ?
C46 C51 C50 119.1(10) . . ?
C46 C51 H51 120.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(9) . . ?
C48 C47 H47 120.4 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C17 C16 C15 121.7(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(7) . . ?
C10 C9 H9 120.3 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(8) . . ?
C9 C10 H10 119.8 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(7) . . ?
C33 C32 H32 120.7 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(10) . . ?
C48 C49 H49 119.9 . . ?
N6 C37 C36 111.2(10) . . ?
N6 C37 C38 119.1(9) . . ?
C36 C37 C38 129.6(11) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33 119.6 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
O5 C35 C36 131.6(10) . . ?
O5 C35 N5 123.2(10) . . ?
N5 C35 C36 105.1(9) . . ?
C41 C40 C39 120.8(9) . . ?
C45 C40 C41 119.4(10) . . ?
C45 C40 C39 119.8(9) . . ?
O6 C39 C36 122.5(10) . . ?
O6 C39 C40 117.7(9) . . ?
C36 C39 C40 119.7(9) . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.0(10) . . ?
C43 C42 H42 120.5 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.5(10) . . ?
C44 C45 H45 119.8 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(10) . . ?
C49 C48 H48 120.0 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(10) . . ?
C44 C43 H43 119.6 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.8(10) . . ?
C43 C44 H44 120.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35A O5A Sm1 132(2) . . ?
C36A C39A C40A 126(3) . . ?
O6A C39A C36A 122(3) . . ?
O6A C39A C40A 113(3) . . ?
C46A N5A N6A 119(2) . . ?
C35A N5A N6A 106(3) . . ?
C35A N5A C46A 133(3) . . ?
C40A C45A H45A 119.3 . . ?
C44A C45A H45A 119.3 . . ?
C44A C45A C40A 121(3) . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
C39A C36A C37A 131(3) . . ?
C39A C36A C35A 127(3) . . ?
C37A C36A C35A 101(3) . . ?
C41A C42A H42A 121.7 . . ?
C43A C42A H42A 121.7 . . ?
C43A C42A C41A 117(3) . . ?
C39A O6A Sm1 138(2) . . ?
C45A C40A C39A 120(3) . . ?
C45A C40A C41A 120(3) . . ?
C41A C40A C39A 120(3) . . ?
C37A N6A N5A 109(3) . . ?
N5A C46A C51A 120.1(16) . . ?
N5A C46A C47A 119.8(16) . . ?
C51A C46A C47A 120.0 . . ?
C46A C51A H51A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C36A C37A C38A 129(3) . . ?
N6A C37A C38A 120(3) . . ?
N6A C37A C36A 111(3) . . ?
O5A C35A C36A 125(3) . . ?
N5A C35A O5A 123(4) . . ?
N5A C35A C36A 111(3) . . ?
C42A C41A C40A 121(3) . . ?
C42A C41A H41A 119.4 . . ?
C40A C41A H41A 119.4 . . ?
C42A C43A H43A 117.7 . . ?
C42A C43A C44A 125(3) . . ?
C44A C43A H43A 117.7 . . ?
C45A C44A C43A 116(3) . . ?
C45A C44A H44A 122.0 . . ?
C43A C44A H44A 122.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O2 C5 C6 -172.2(4) . . . . ?
Sm1 O2 C5 C2 5.7(10) . . . . ?
Sm1 O3 C18 N3 -167.6(4) . . . . ?
Sm1 O3 C18 C19 9.8(11) . . . . ?
Sm1 O1 C1 N1 -158.2(5) . . . . ?
Sm1 O1 C1 C2 24.4(10) . . . . ?
Sm1 O4 C22 C19 -32.5(10) . . . . ?
Sm1 O4 C22 C23 145.6(5) . . . . ?
Sm1 O7 C52 N7 -106.9(7) . . . . ?
Sm1 O5 C35 C36 -9.2(17) . . . . ?
Sm1 O5 C35 N5 173.6(7) . . . . ?
Sm1 O6 C39 C36 29.0(14) . . . . ?
Sm1 O6 C39 C40 -148.1(7) . . . . ?
Sm1 O5A C35A N5A -151(3) . . . . ?
Sm1 O5A C35A C36A 33(6) . . . . ?
O2 C5 C2 C3 167.1(7) . . . . ?
O2 C5 C2 C1 -12.5(11) . . . . ?
O3 C18 C19 C20 178.5(7) . . . . ?
O3 C18 C19 C22 -1.0(11) . . . . ?
O1 C1 C2 C3 176.9(7) . . . . ?
O1 C1 C2 C5 -3.4(12) . . . . ?
O4 C22 C23 C24 61.7(9) . . . . ?
O4 C22 C23 C28 -114.3(7) . . . . ?
N2 N1 C12 C17 16.8(9) . . . . ?
N2 N1 C12 C13 -162.3(6) . . . . ?
N2 N1 C1 O1 -177.9(6) . . . . ?
N2 N1 C1 C2 0.0(7) . . . . ?
N2 C3 C2 C5 -178.2(7) . . . . ?
N2 C3 C2 C1 1.5(8) . . . . ?
N1 N2 C3 C2 -1.5(8) . . . . ?
N1 N2 C3 C4 -179.2(6) . . . . ?
N1 C12 C17 C16 -179.2(6) . . . . ?
N1 C12 C13 C14 179.9(6) . . . . ?
N1 C1 C2 C3 -0.8(7) . . . . ?
N1 C1 C2 C5 178.9(6) . . . . ?
N3 N4 C20 C19 0.7(7) . . . . ?
N3 N4 C20 C21 176.3(6) . . . . ?
N3 C29 C34 C33 -178.7(7) . . . . ?
N3 C29 C30 C31 179.2(7) . . . . ?
N3 C18 C19 C20 -3.7(7) . . . . ?
N3 C18 C19 C22 176.8(6) . . . . ?
C3 N2 N1 C12 -170.3(6) . . . . ?
C3 N2 N1 C1 1.0(7) . . . . ?
N4 N3 C29 C34 9.6(9) . . . . ?
N4 N3 C29 C30 -171.5(6) . . . . ?
N4 N3 C18 O3 -177.7(6) . . . . ?
N4 N3 C18 C19 4.4(7) . . . . ?
C29 N3 N4 C20 170.5(6) . . . . ?
C29 N3 C18 O3 9.2(11) . . . . ?
C29 N3 C18 C19 -168.7(6) . . . . ?
C29 C34 C33 C32 -1.1(12) . . . . ?
C14 C15 C16 C17 1.1(12) . . . . ?
C6 C5 C2 C3 -15.0(11) . . . . ?
C6 C5 C2 C1 165.4(6) . . . . ?
C6 C7 C8 C9 -3.2(11) . . . . ?
C6 C11 C10 C9 -1.2(12) . . . . ?
C12 N1 C1 O1 -7.8(11) . . . . ?
C12 N1 C1 C2 170.1(6) . . . . ?
C12 C17 C16 C15 -0.9(11) . . . . ?
C5 C6 C7 C8 178.3(6) . . . . ?
C5 C6 C11 C10 -176.1(7) . . . . ?
C1 N1 C12 C17 -152.5(7) . . . . ?
C1 N1 C12 C13 28.4(11) . . . . ?
C17 C12 C13 C14 0.8(10) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C13 C12 C17 C16 -0.1(11) . . . . ?
C18 N3 N4 C20 -3.2(7) . . . . ?
C18 N3 C29 C34 -177.9(6) . . . . ?
C18 N3 C29 C30 1.1(10) . . . . ?
C18 C19 C20 N4 2.0(7) . . . . ?
C18 C19 C20 C21 -173.2(7) . . . . ?
C18 C19 C22 O4 12.3(10) . . . . ?
C18 C19 C22 C23 -165.8(6) . . . . ?
C15 C14 C13 C12 -0.5(11) . . . . ?
C4 C3 C2 C5 -0.8(12) . . . . ?
C4 C3 C2 C1 178.9(7) . . . . ?
C7 C6 C5 O2 -74.8(8) . . . . ?
C7 C6 C5 C2 107.2(8) . . . . ?
C7 C6 C11 C10 1.8(11) . . . . ?
C7 C8 C9 C10 3.8(12) . . . . ?
C19 C22 C23 C24 -120.1(7) . . . . ?
C19 C22 C23 C28 63.8(9) . . . . ?
C27 C26 C25 C24 -0.9(12) . . . . ?
C20 C19 C22 O4 -167.1(7) . . . . ?
C20 C19 C22 C23 14.8(11) . . . . ?
C50 C49 C48 C47 -1.2(16) . . . . ?
N6 N5 C46 C51 -33.7(13) . . . . ?
N6 N5 C46 C47 147.4(10) . . . . ?
N6 N5 C35 O5 174.4(9) . . . . ?
N6 N5 C35 C36 -3.4(11) . . . . ?
C24 C23 C28 C27 0.4(10) . . . . ?
C22 C19 C20 N4 -178.6(7) . . . . ?
C22 C19 C20 C21 6.3(12) . . . . ?
C22 C23 C28 C27 176.5(6) . . . . ?
C34 C29 C30 C31 -1.8(11) . . . . ?
C23 C24 C25 C26 3.4(12) . . . . ?
C8 C9 C10 C11 -1.6(13) . . . . ?
C11 C6 C5 O2 103.1(8) . . . . ?
C11 C6 C5 C2 -74.9(8) . . . . ?
C11 C6 C7 C8 0.4(11) . . . . ?
C28 C27 C26 C25 -1.9(11) . . . . ?
N5 N6 C37 C36 -0.6(13) . . . . ?
N5 N6 C37 C38 -177.9(10) . . . . ?
N5 C46 C51 C50 -178.5(10) . . . . ?
N5 C46 C47 C48 179.0(9) . . . . ?
C46 N5 C35 O5 0.7(16) . . . . ?
C46 N5 C35 C36 -177.1(10) . . . . ?
C46 C47 C48 C49 0.2(15) . . . . ?
C31 C32 C33 C34 -0.5(13) . . . . ?
C54 N7 C52 O7 1.7(11) . . . . ?
C41 C40 C39 O6 -62.4(14) . . . . ?
C41 C40 C39 C36 120.5(12) . . . . ?
C41 C40 C45 C44 2.6(17) . . . . ?
C41 C42 C43 C44 0.8(17) . . . . ?
C51 C50 C49 C48 1.9(18) . . . . ?
C51 C46 C47 C48 0.1(16) . . . . ?
C53 N7 C52 O7 177.9(6) . . . . ?
C47 C46 C51 C50 0.5(16) . . . . ?
C30 C29 C34 C33 2.3(11) . . . . ?
C30 C31 C32 C33 1.0(14) . . . . ?
C26 C27 C28 C23 2.1(11) . . . . ?
C32 C31 C30 C29 0.2(14) . . . . ?
C49 C50 C51 C46 -1.5(18) . . . . ?
C37 N6 N5 C46 176.9(9) . . . . ?
C37 N6 N5 C35 2.6(12) . . . . ?
C37 C36 C35 O5 -174.7(11) . . . . ?
C37 C36 C35 N5 2.8(12) . . . . ?
C37 C36 C39 O6 164.6(11) . . . . ?
C37 C36 C39 C40 -18.5(18) . . . . ?
C25 C24 C23 C22 -179.1(7) . . . . ?
C25 C24 C23 C28 -3.1(11) . . . . ?
C35 C36 C37 N6 -1.4(13) . . . . ?
C35 C36 C37 C38 175.6(12) . . . . ?
C35 C36 C39 O6 -11.2(17) . . . . ?
C35 C36 C39 C40 165.7(10) . . . . ?
C35 N5 C46 C51 139.6(10) . . . . ?
C35 N5 C46 C47 -39.3(15) . . . . ?
C40 C41 C42 C43 -1.5(18) . . . . ?
C40 C45 C44 C43 -3.3(17) . . . . ?
C39 C36 C37 N6 -177.8(11) . . . . ?
C39 C36 C37 C38 -1(2) . . . . ?
C39 C36 C35 O5 2(2) . . . . ?
C39 C36 C35 N5 179.6(10) . . . . ?
C39 C40 C45 C44 -173.9(10) . . . . ?
C42 C41 C40 C39 176.3(10) . . . . ?
C42 C41 C40 C45 -0.2(19) . . . . ?
C42 C43 C44 C45 1.6(17) . . . . ?
C45 C40 C39 O6 114.1(11) . . . . ?
C45 C40 C39 C36 -63.0(14) . . . . ?
C39A C36A C37A C38A 14(6) . . . . ?
C39A C36A C37A N6A -171(3) . . . . ?
C39A C36A C35A O5A -9(6) . . . . ?
C39A C36A C35A N5A 175(3) . . . . ?
C39A C40A C41A C42A 177(3) . . . . ?
N5A N6A C37A C38A 174(3) . . . . ?
N5A N6A C37A C36A -1(4) . . . . ?
N5A C46A C51A C50A -177(2) . . . . ?
N5A C46A C47A C48A 177(2) . . . . ?
C45A C40A C41A C42A 2(5) . . . . ?
C36A C39A O6A Sm1 3(5) . . . . ?
C36A C39A C40A C45A -54(4) . . . . ?
C36A C39A C40A C41A 132(3) . . . . ?
C42A C43A C44A C45A 0(6) . . . . ?
O6A C39A C36A C37A 156(3) . . . . ?
O6A C39A C36A C35A -9(5) . . . . ?
O6A C39A C40A C45A 129(3) . . . . ?
O6A C39A C40A C41A -46(4) . . . . ?
C40A C39A C36A C37A -22(5) . . . . ?
C40A C39A C36A C35A 173(3) . . . . ?
C40A C39A O6A Sm1 -179(3) . . . . ?
C40A C45A C44A C43A -1(5) . . . . ?
N6A N5A C46A C51A -24(3) . . . . ?
N6A N5A C46A C47A 159.4(19) . . . . ?
N6A N5A C35A O5A 176(3) . . . . ?
N6A N5A C35A C36A -8(4) . . . . ?
C46A N5A N6A C37A 173(3) . . . . ?
C46A N5A C35A O5A 11(6) . . . . ?
C46A N5A C35A C36A -173(3) . . . . ?
C46A C51A C50A C49A 0.0 . . . . ?
C51A C46A C47A C48A 0.0 . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?
C50A C49A C48A C47A 0.0 . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C37A C36A C35A O5A -177(4) . . . . ?
C37A C36A C35A N5A 7(4) . . . . ?
C35A N5A N6A C37A 6(4) . . . . ?
C35A N5A C46A C51A 140(3) . . . . ?
C35A N5A C46A C47A -37(4) . . . . ?
C35A C36A C37A C38A -178(4) . . . . ?
C35A C36A C37A N6A -3(4) . . . . ?
C41A C42A C43A C44A 2(5) . . . . ?
C43A C42A C41A C40A -3(5) . . . . ?
C44A C45A C40A C39A -174(3) . . . . ?
C44A C45A C40A C41A 0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.453 0.250 251.4 80.4 '2 C3H7NO'
2 0.000 0.547 0.750 251.4 80.4 '2 C3H7NO'
3 0.208 0.374 0.765 9.5 2.0 ?
4 0.208 0.626 0.265 9.5 2.0 ?
5 0.292 0.126 0.235 9.5 2.0 ?
6 0.292 0.874 0.735 9.5 2.0 ?
7 0.500 0.047 0.750 251.4 80.4 '2 C3H7NO'
8 0.500 0.953 0.250 251.4 80.4 '2 C3H7NO'
9 0.708 0.126 0.265 9.5 2.0 ?
10 0.708 0.874 0.765 9.5 2.0 ?
11 0.792 0.374 0.735 9.5 2.0 ?
12 0.792 0.626 0.235 9.5 2.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2374232'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H52 Ag N8 O8 Sm, 1.75(C2 H3 N)'
_chemical_formula_sum            'C71.50 H57.25 Ag N9.75 O8 Sm'
_chemical_formula_weight         1439.24
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0221(5)
_cell_length_b                   29.1667(11)
_cell_length_c                   16.7398(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.1330(10)
_cell_angle_gamma                90
_cell_volume                     6295.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4603
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2910
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41620
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8455
_reflns_number_total             11078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11078
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+18.9272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55A-C54A = C54-C55
 1.51 with sigma of 0.02
 N2S-C3S
 1.14 with sigma of 0.02
 C3S-N2S
 1.137 with sigma of 0.01
 C3S-C4S
 1.456 with sigma of 0.01
 C4S-N2S
 2.593 with sigma of 0.02
 N2SA-C3SA = N2S-C3S
 1.15 with sigma of 0.002
 C4S-C3S = C4SA-C3SA
 1.45 with sigma of 0.002
 N2SA-C4SA
 2.6 with sigma of 0.002
 N2S-C4S
 2.6 with sigma of 0.002
 N2S-C4S
 2.59 with sigma of 0.04
 N7A-C54A \\sim N7-C54
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2S \\sim C3S \\sim C4S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C54) = Uanis(C54A)
Uanis(N7A) = Uanis(N8) = Uanis(N7) = Uanis(N8A)
Uanis(C55) = Uanis(C55A)
Uanis(C53) = Uanis(C53A)
Uanis(C52A) = Uanis(C56) = Uanis(C52) = Uanis(C56A)
Uanis(O7A) = Uanis(O8) = Uanis(O7) = Uanis(O8A)
Uanis(C63A) = Uanis(C57) = Uanis(C63) = Uanis(C57A)
Uanis(C62A) = Uanis(C68) = Uanis(C58A) = Uanis(C64) = Uanis(C68A) = Uanis(C62)
= Uanis(C64A) = Uanis(C58)
Uanis(C67) = Uanis(C66) = Uanis(C65) = Uanis(C61A) = Uanis(C60A) = Uanis(C59A)
= Uanis(C61) = Uanis(C60) = Uanis(C59) = Uanis(C65A) = Uanis(C66A) = Uanis(C67A)
Uanis(C3SA) = Uanis(C3S)
Uanis(C4SA) = Uanis(C4S)
Uanis(N2S) = Uanis(N2SA)
4. Rigid body (RIGU) restrains
 N2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O8(0.7) O7(0.7) C54A(0.3) N8(0.7) C64(0.7) H64(0.7) N7(0.7)
 C56(0.7) C52(0.7) C57(0.7) C63(0.7) C53(0.7) C67(0.7) H67(0.7) C66(0.7)
 H66(0.7) C65(0.7) H65(0.7) C68(0.7) H68(0.7) C62(0.7) H62(0.7) C61(0.7)
 H61(0.7) C55(0.7) H55A(0.7) H55B(0.7) H55C(0.7) C60(0.7) H60(0.7) C59(0.7)
 H59(0.7) C58(0.7) H58(0.7) N8A(0.3) C56A(0.3) C53A(0.3) N7A(0.3) O8A(0.3)
 C52A(0.3) C55A(0.3) H55D(0.3) H55E(0.3) H55F(0.3) O7A(0.3) C57A(0.3) C62A(0.3)
 H62A(0.3) C61A(0.3) H61A(0.3) C60A(0.3) H60A(0.3) C59A(0.3) H59A(0.3)
 C58A(0.3) H58A(0.3) C63A(0.3) C64A(0.3) H64A(0.3) C65A(0.3) H65A(0.3)
 C66A(0.3) H66A(0.3) C67A(0.3) H67A(0.3) C68A(0.3) H68A(0.3) C54(0.7) N2S(0.5)
 C3S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) C3SA(0.25) N2SA(0.25)
 C4SA(0.25) H4SD(0.25) H4SE(0.25) H4SF(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C30(H30), C34(H34), C51(H51), C13(H13), C24(H24), C14(H14), C48(H48),
 C47(H47), C33(H33), C50(H50), C17(H17), C15(H15), C16(H16), C49(H49), C10(H10),
  C31(H31), C8(H8), C11(H11), C45(H45), C64(H64), C28(H28), C32(H32), C9(H9),
 C41(H41), C25(H25), C26(H26), C44(H44), C43(H43), C67(H67), C27(H27), C66(H66),
  C65(H65), C42(H42), C68(H68), C62(H62), C61(H61), C60(H60), C59(H59),
 C58(H58), C62A(H62A), C61A(H61A), C60A(H60A), C59A(H59A), C58A(H58A),
 C64A(H64A), C65A(H65A), C66A(H66A), C67A(H67A), C68A(H68A)
6.b Fitted hexagon refined as free rotating group:
 C57A(C62A,C61A,C60A,C59A,C58A), C63A(C64A,C65A,C66A,C67A,C68A)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C38(H38A,H38B,H38C), C2S(H2SA,H2SB,
 H2SC), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F), C4S(H4SA,H4SB,H4SC),
 C4SA(H4SD,H4SE,H4SF)
;
_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
Sm1 Sm 0.45048(3) 0.66556(2) 0.78845(2) 0.02437(10) Uani 1 1 d . . . . .
Ag1 Ag 0.88277(5) 0.73690(2) 0.67842(4) 0.03922(15) Uani 1 1 d . . . . .
O6 O 0.5822(3) 0.60769(13) 0.8026(3) 0.0294(10) Uani 1 1 d . . . . .
O4 O 0.4499(3) 0.61471(13) 0.9023(2) 0.0260(9) Uani 1 1 d . . . . .
O5 O 0.6073(3) 0.70487(13) 0.8145(3) 0.0302(10) Uani 1 1 d . . . . .
O2 O 0.3791(3) 0.73963(13) 0.7330(3) 0.0312(10) Uani 1 1 d . . . . .
O1 O 0.2859(3) 0.67186(13) 0.7970(3) 0.0302(10) Uani 1 1 d . . . . .
O3 O 0.4959(3) 0.70877(13) 0.9187(2) 0.0255(9) Uani 1 1 d . . . . .
N6 N 0.7420(4) 0.72229(15) 0.7732(3) 0.0267(11) Uani 1 1 d . . . . .
N3 N 0.9057(4) 0.77815(16) 0.5830(3) 0.0282(12) Uani 1 1 d . . . . .
N4 N 0.4493(4) 0.73790(15) 1.0257(3) 0.0235(11) Uani 1 1 d . . . . .
N5 N 0.8148(4) 0.69955(17) 0.7509(3) 0.0303(12) Uani 1 1 d . . . . .
N1 N 0.1006(4) 0.74766(17) 0.8112(3) 0.0347(13) Uani 1 1 d . . . . .
O8 O 0.3401(6) 0.5997(3) 0.7163(5) 0.0316(14) Uani 0.7 1 d . . P A 1
N2 N 0.1507(4) 0.70499(17) 0.8226(3) 0.0297(12) Uani 1 1 d . . . . .
O7 O 0.4461(6) 0.6604(3) 0.6473(5) 0.0316(14) Uani 0.7 1 d . . P A 1
C46 C 0.7483(5) 0.7705(2) 0.7850(4) 0.0278(14) Uani 1 1 d . . . . .
C29 C 0.4822(5) 0.78412(19) 1.0268(4) 0.0262(13) Uani 1 1 d . . . . .
C36 C 0.7148(5) 0.6478(2) 0.7811(4) 0.0291(14) Uani 1 1 d . . . . .
C3 C 0.1493(5) 0.7744(2) 0.7771(4) 0.0323(15) Uani 1 1 d . . . . .
C7 C 0.3826(5) 0.8368(2) 0.7019(4) 0.0352(15) Uani 1 1 d . . . . .
H7 H 0.444246 0.829022 0.750202 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6785(5) 0.69277(19) 0.7913(4) 0.0277(14) Uani 1 1 d . . . . .
C39 C 0.6662(5) 0.6075(2) 0.7933(4) 0.0291(14) Uani 1 1 d . . . . .
C20 C 0.3895(5) 0.6776(2) 1.0693(4) 0.0264(13) Uani 1 1 d . . . . .
C4 C 0.1169(5) 0.8237(2) 0.7609(4) 0.0371(16) Uani 1 1 d . . . . .
H4A H 0.080227 0.828848 0.698360 0.056 Uiso 1 1 calc R U . . .
H4B H 0.178510 0.843401 0.783286 0.056 Uiso 1 1 calc R U . . .
H4C H 0.070945 0.831174 0.790552 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2966(5) 0.80942(19) 0.6804(4) 0.0265(13) Uani 1 1 d . . . . .
C18 C 0.4585(5) 0.70295(19) 0.9751(4) 0.0241(13) Uani 1 1 d . . . . .
C30 C 0.4675(5) 0.8057(2) 0.9496(4) 0.0354(16) Uani 1 1 d . . . . .
H30 H 0.432681 0.790486 0.895806 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4240(5) 0.66229(19) 1.0039(4) 0.0231(13) Uani 1 1 d . . . . .
C37 C 0.7987(5) 0.6551(2) 0.7547(4) 0.0317(15) Uani 1 1 d . . . . .
C12 C 0.1229(5) 0.6697(2) 0.8685(4) 0.0314(15) Uani 1 1 d . . . . .
C34 C 0.5312(5) 0.8061(2) 1.1050(4) 0.0298(14) Uani 1 1 d . . . . .
H34 H 0.541002 0.790826 1.157780 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4220(5) 0.5751(2) 1.0119(4) 0.0307(15) Uani 1 1 d . . . . .
C1 C 0.2311(5) 0.7062(2) 0.7947(4) 0.0306(14) Uani 1 1 d . . . . .
C51 C 0.8445(5) 0.7911(2) 0.8263(4) 0.0299(14) Uani 1 1 d . . . . .
H51 H 0.905819 0.773142 0.844340 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3040(5) 0.7648(2) 0.7279(4) 0.0301(14) Uani 1 1 d . . . . .
C13 C 0.1585(5) 0.6250(2) 0.8692(4) 0.0339(15) Uani 1 1 d . . . . .
H13 H 0.199875 0.617288 0.837873 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4315(5) 0.61868(19) 0.9693(4) 0.0232(13) Uani 1 1 d . . . . .
C2 C 0.2321(5) 0.7520(2) 0.7642(4) 0.0275(14) Uani 1 1 d . . . . .
C24 C 0.3721(5) 0.5386(2) 0.9593(5) 0.0390(16) Uani 1 1 d . U . . .
H24 H 0.339961 0.542637 0.898095 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3336(5) 0.6522(2) 1.1151(4) 0.0358(16) Uani 1 1 d . . . . .
H21A H 0.383911 0.636204 1.165544 0.054 Uiso 1 1 calc R U . . .
H21B H 0.286431 0.629762 1.075369 0.054 Uiso 1 1 calc R U . . .
H21C H 0.293598 0.673830 1.134416 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1321(5) 0.5921(2) 0.9169(5) 0.0400(17) Uani 1 1 d . . . . .
H14 H 0.156830 0.561663 0.918823 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8616(6) 0.6217(2) 0.7291(5) 0.0399(17) Uani 1 1 d . . . . .
H38A H 0.891897 0.637065 0.692500 0.060 Uiso 1 1 calc R U . . .
H38B H 0.817257 0.596442 0.696641 0.060 Uiso 1 1 calc R U . . .
H38C H 0.917263 0.609626 0.781296 0.060 Uiso 1 1 calc R U . . .
C48 C 0.6669(6) 0.8430(2) 0.7746(6) 0.055(2) Uani 1 1 d . . . . .
H48 H 0.605628 0.861023 0.757254 0.066 Uiso 1 1 calc R U . . .
C47 C 0.6593(5) 0.7959(2) 0.7574(5) 0.0382(17) Uani 1 1 d . . . . .
H47 H 0.593736 0.781904 0.727178 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5663(6) 0.8507(2) 1.1066(4) 0.0410(17) Uani 1 1 d . . . . .
H33 H 0.600238 0.866116 1.160383 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7160(6) 0.5613(2) 0.7978(5) 0.0349(16) Uani 1 1 d . . . . .
C50 C 0.8509(5) 0.8376(2) 0.8411(4) 0.0332(15) Uani 1 1 d . . . . .
H50 H 0.916683 0.851867 0.868567 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0600(5) 0.6800(2) 0.9124(4) 0.0368(16) Uani 1 1 d . . . . .
H17 H 0.033984 0.710262 0.910419 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0712(6) 0.6026(2) 0.9612(5) 0.0445(18) Uani 1 1 d . . . . .
H15 H 0.053952 0.579590 0.993410 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0350(6) 0.6464(2) 0.9589(4) 0.0416(17) Uani 1 1 d . . . . .
H16 H -0.007449 0.653750 0.989474 0.050 Uiso 1 1 calc R U . . .
C54A C 0.427(3) 0.5582(17) 0.533(2) 0.033(3) Uani 0.3 1 d D . P A 2
C49 C 0.7614(6) 0.8634(2) 0.8160(5) 0.0463(19) Uani 1 1 d . . . . .
H49 H 0.765453 0.895413 0.827506 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2058(6) 0.8581(2) 0.5590(5) 0.0404(17) Uani 1 1 d . . . . .
H10 H 0.144862 0.865369 0.509698 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5040(6) 0.8499(2) 0.9516(5) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.496271 0.864779 0.898970 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3800(6) 0.8755(2) 0.6537(5) 0.0466(19) Uani 1 1 d . . . . .
H8 H 0.438597 0.895197 0.670053 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2080(5) 0.8199(2) 0.6086(4) 0.0337(15) Uani 1 1 d . . . . .
H11 H 0.148549 0.800806 0.593303 0.040 Uiso 1 1 calc R U . . .
N8 N 0.4887(7) 0.6183(3) 0.5470(5) 0.0384(13) Uani 0.7 1 d . . P A 1
C2S C 0.2386(6) 0.7233(2) 0.4952(5) 0.0449(18) Uani 1 1 d . . . . .
H2SA H 0.244816 0.695704 0.464162 0.067 Uiso 1 1 calc R U . . .
H2SB H 0.171896 0.738207 0.462525 0.067 Uiso 1 1 calc R U . . .
H2SC H 0.242325 0.714751 0.552977 0.067 Uiso 1 1 calc R U . . .
C45 C 0.8139(6) 0.5523(2) 0.8581(5) 0.0440(18) Uani 1 1 d . . . . .
H45 H 0.853168 0.576362 0.894441 0.053 Uiso 1 1 calc R U . . .
C64 C 0.5713(11) 0.6924(4) 0.5508(10) 0.0501(12) Uani 0.7 1 d . . P A 1
H64 H 0.525115 0.706264 0.572612 0.060 Uiso 0.7 1 calc R U P A 1
C28 C 0.4704(6) 0.5685(3) 1.0996(5) 0.0492(19) Uani 1 1 d . U . . .
H28 H 0.506195 0.593207 1.136162 0.059 Uiso 1 1 calc R U . . .
N7 N 0.4646(7) 0.5761(3) 0.5043(5) 0.0384(13) Uani 0.7 1 d D . P A 1
C32 C 0.5517(7) 0.8723(2) 1.0297(5) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.574546 0.903039 1.030471 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2915(6) 0.8853(2) 0.5814(5) 0.0444(18) Uani 1 1 d . . . . .
H9 H 0.290217 0.911307 0.546782 0.053 Uiso 1 1 calc R U . . .
N1S N 0.3869(6) 0.7787(2) 0.5079(5) 0.068(2) Uani 1 1 d . . . . .
C1S C 0.3229(6) 0.7548(3) 0.5040(5) 0.0449(18) Uani 1 1 d . . . . .
C56 C 0.3317(8) 0.5743(3) 0.6532(6) 0.0265(14) Uani 0.7 1 d . . P A 1
C41 C 0.6576(6) 0.5266(3) 0.7443(5) 0.052(2) Uani 1 1 d . U . . .
H41 H 0.589477 0.532352 0.702696 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3689(6) 0.4961(3) 0.9957(6) 0.055(2) Uani 1 1 d . U . . .
H25 H 0.333612 0.471046 0.959898 0.066 Uiso 1 1 calc R U . . .
C52 C 0.4389(8) 0.6245(3) 0.6013(6) 0.0265(14) Uani 0.7 1 d . . P A 1
C26 C 0.4157(7) 0.4909(3) 1.0808(6) 0.064(2) Uani 1 1 d . U . . .
H26 H 0.413335 0.461768 1.105241 0.077 Uiso 1 1 calc R U . . .
C57 C 0.2716(9) 0.5300(3) 0.6477(7) 0.0366(16) Uani 0.7 1 d . . P A 1
C63 C 0.5649(9) 0.6462(4) 0.5351(6) 0.0366(16) Uani 0.7 1 d . . P A 1
C53 C 0.3808(9) 0.5838(3) 0.5956(7) 0.034(2) Uani 0.7 1 d . . P A 1
C44 C 0.8565(7) 0.5087(3) 0.8669(6) 0.060(2) Uani 1 1 d . U . . .
H44 H 0.924262 0.502500 0.908778 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7972(7) 0.4748(3) 0.8129(6) 0.065(2) Uani 1 1 d . U . . .
H43 H 0.824780 0.444658 0.818112 0.078 Uiso 1 1 calc R U . . .
C67 C 0.7061(10) 0.6524(4) 0.4898(8) 0.0589(13) Uani 0.7 1 d . . P A 1
H67 H 0.755192 0.638706 0.471019 0.071 Uiso 0.7 1 calc R U P A 1
C27 C 0.4673(8) 0.5258(3) 1.1353(6) 0.074(3) Uani 1 1 d . U . . .
H27 H 0.500401 0.520955 1.196141 0.088 Uiso 1 1 calc R U . . .
C66 C 0.7089(10) 0.6988(4) 0.5035(8) 0.0589(13) Uani 0.7 1 d . . P A 1
H66 H 0.757002 0.717121 0.490597 0.071 Uiso 0.7 1 calc R U P A 1
C65 C 0.6432(10) 0.7189(4) 0.5357(8) 0.0589(13) Uani 0.7 1 d . . P A 1
H65 H 0.647359 0.750907 0.547424 0.071 Uiso 0.7 1 calc R U P A 1
C42 C 0.7016(8) 0.4829(3) 0.7530(6) 0.072(3) Uani 1 1 d . U . . .
H42 H 0.663424 0.458757 0.716291 0.086 Uiso 1 1 calc R U . . .
C68 C 0.6328(9) 0.6255(4) 0.5029(7) 0.0501(12) Uani 0.7 1 d . . P A 1
H68 H 0.628378 0.593636 0.490316 0.060 Uiso 0.7 1 calc R U P A 1
C62 C 0.1928(9) 0.5155(4) 0.5710(7) 0.0501(12) Uani 0.7 1 d . . P A 1
H62 H 0.172811 0.533267 0.519386 0.060 Uiso 0.7 1 calc R U P A 1
C61 C 0.1434(10) 0.4735(4) 0.5724(8) 0.0589(13) Uani 0.7 1 d . . P A 1
H61 H 0.088204 0.462865 0.521610 0.071 Uiso 0.7 1 calc R U P A 1
C55 C 0.3633(10) 0.5094(3) 0.4975(8) 0.060(3) Uani 0.7 1 d D . P A 1
H55A H 0.374321 0.488552 0.546252 0.091 Uiso 0.7 1 calc R U P A 1
H55B H 0.404751 0.499211 0.465462 0.091 Uiso 0.7 1 calc R U P A 1
H55C H 0.289708 0.509463 0.458708 0.091 Uiso 0.7 1 calc R U P A 1
C60 C 0.1750(10) 0.4485(4) 0.6465(8) 0.0589(13) Uani 0.7 1 d . . P A 1
H60 H 0.141056 0.420158 0.645538 0.071 Uiso 0.7 1 calc R U P A 1
C59 C 0.2524(9) 0.4615(4) 0.7218(8) 0.0589(13) Uani 0.7 1 d . . P A 1
H59 H 0.273941 0.442949 0.772501 0.071 Uiso 0.7 1 calc R U P A 1
C58 C 0.2989(9) 0.5040(4) 0.7206(7) 0.0501(12) Uani 0.7 1 d . . P A 1
H58 H 0.351526 0.514903 0.772754 0.060 Uiso 0.7 1 calc R U P A 1
N8A N 0.3329(15) 0.5438(6) 0.6092(12) 0.0384(13) Uani 0.3 1 d . . P A 2
C56A C 0.4935(18) 0.6379(7) 0.6040(14) 0.0265(14) Uani 0.3 1 d . . P A 2
C53A C 0.436(2) 0.5956(9) 0.5921(15) 0.034(2) Uani 0.3 1 d . . P A 2
N7A N 0.3560(16) 0.5292(7) 0.5385(13) 0.0384(13) Uani 0.3 1 d D . P A 2
O8A O 0.4825(15) 0.6677(7) 0.6540(13) 0.0316(14) Uani 0.3 1 d . . P A 2
C52A C 0.381(2) 0.5829(8) 0.6397(16) 0.0265(14) Uani 0.3 1 d . . P A 2
C55A C 0.443(2) 0.5548(9) 0.4497(17) 0.060(3) Uani 0.3 1 d D . P A 2
H55D H 0.435474 0.585264 0.422952 0.091 Uiso 0.3 1 calc R U P A 2
H55E H 0.391878 0.533896 0.409832 0.091 Uiso 0.3 1 calc R U P A 2
H55F H 0.513200 0.543170 0.461786 0.091 Uiso 0.3 1 calc R U P A 2
O7A O 0.3665(17) 0.6050(7) 0.7022(12) 0.0316(14) Uani 0.3 1 d . . P A 2
C57A C 0.5707(14) 0.6479(7) 0.5660(13) 0.0366(16) Uani 0.3 1 d G . P A 2
C62A C 0.6349(14) 0.6141(5) 0.5558(11) 0.0501(12) Uani 0.3 1 d G . P A 2
H62A H 0.627506 0.583229 0.570325 0.060 Uiso 0.3 1 calc R U P A 2
C61A C 0.7101(14) 0.6256(6) 0.5245(12) 0.0589(13) Uani 0.3 1 d G . P A 2
H61A H 0.754008 0.602510 0.517530 0.071 Uiso 0.3 1 calc R U P A 2
C60A C 0.7210(15) 0.6708(7) 0.5033(13) 0.0589(13) Uani 0.3 1 d G . P A 2
H60A H 0.772328 0.678655 0.481855 0.071 Uiso 0.3 1 calc R U P A 2
C59A C 0.6567(19) 0.7046(5) 0.5135(15) 0.0589(13) Uani 0.3 1 d G . P A 2
H59A H 0.664147 0.735519 0.498975 0.071 Uiso 0.3 1 calc R U P A 2
C58A C 0.5816(18) 0.6932(6) 0.5448(16) 0.0501(12) Uani 0.3 1 d G . P A 2
H58A H 0.537643 0.716239 0.551769 0.060 Uiso 0.3 1 calc R U P A 2
C63A C 0.2798(14) 0.5149(5) 0.6431(12) 0.0366(16) Uani 0.3 1 d G . P A 2
C64A C 0.2254(14) 0.5317(4) 0.6906(12) 0.0501(12) Uani 0.3 1 d G . P A 2
H64A H 0.225354 0.563687 0.701736 0.060 Uiso 0.3 1 calc R U P A 2
C65A C 0.1709(13) 0.5018(6) 0.7218(11) 0.0589(13) Uani 0.3 1 d G . P A 2
H65A H 0.133690 0.513292 0.754302 0.071 Uiso 0.3 1 calc R U P A 2
C66A C 0.1709(14) 0.4551(5) 0.7056(12) 0.0589(13) Uani 0.3 1 d G . P A 2
H66A H 0.133713 0.434617 0.726932 0.071 Uiso 0.3 1 calc R U P A 2
C67A C 0.2254(14) 0.4383(4) 0.6581(12) 0.0589(13) Uani 0.3 1 d G . P A 2
H67A H 0.225401 0.406338 0.646995 0.071 Uiso 0.3 1 calc R U P A 2
C68A C 0.2798(14) 0.4682(5) 0.6269(11) 0.0501(12) Uani 0.3 1 d G . P A 2
H68A H 0.317066 0.456733 0.594428 0.060 Uiso 0.3 1 calc R U P A 2
C54 C 0.3953(10) 0.5565(6) 0.5312(10) 0.033(3) Uani 0.7 1 d D . P A 1
N2S N 0.0781(12) 0.5509(4) 0.3476(10) 0.050(4) Uani 0.5 1 d D U P B 1
C3S C 0.0340(11) 0.5171(4) 0.3230(9) 0.041(3) Uani 0.5 1 d D U P B 1
C4S C -0.0175(15) 0.4734(5) 0.2942(13) 0.084(6) Uani 0.5 1 d D U P B 1
H4SA H -0.007079 0.463201 0.242378 0.126 Uiso 0.5 1 calc R U P B 1
H4SB H -0.091834 0.476847 0.280150 0.126 Uiso 0.5 1 calc R U P B 1
H4SC H 0.011723 0.450630 0.340490 0.126 Uiso 0.5 1 calc R U P B 1
C3SA C 0.095(2) 0.5298(8) 0.348(2) 0.041(3) Uani 0.25 1 d D . P C 2
N2SA N 0.068(3) 0.5656(8) 0.319(2) 0.050(4) Uani 0.25 1 d D . P C 2
C4SA C 0.124(3) 0.4848(7) 0.387(2) 0.084(6) Uani 0.25 1 d D . P C 2
H4SD H 0.099435 0.461292 0.341348 0.126 Uiso 0.25 1 calc R U P C 2
H4SE H 0.092364 0.479738 0.428893 0.126 Uiso 0.25 1 calc R U P C 2
H4SF H 0.199652 0.482817 0.416442 0.126 Uiso 0.25 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O6 2.444(4) . ?
Sm1 O4 2.417(4) . ?
Sm1 O5 2.364(4) . ?
Sm1 O2 2.408(4) . ?
Sm1 O1 2.375(4) . ?
Sm1 O3 2.378(4) . ?
Sm1 O8 2.464(8) . ?
Sm1 O7 2.344(8) . ?
Sm1 O8A 2.46(2) . ?
Sm1 O7A 2.29(2) . ?
Ag1 N3 2.122(4) . ?
Ag1 N5 2.115(5) . ?
O6 C39 1.247(7) . ?
O4 C22 1.251(6) . ?
O5 C35 1.256(7) . ?
O2 C5 1.259(7) . ?
O1 C1 1.254(7) . ?
O3 C18 1.260(7) . ?
N6 N5 1.386(7) . ?
N6 C46 1.419(7) . ?
N6 C35 1.357(7) . ?
N3 N4 1.406(6) 4_675 ?
N3 C20 1.315(7) 4_675 ?
N4 C29 1.422(7) . ?
N4 C18 1.363(7) . ?
N5 C37 1.322(8) . ?
N1 N2 1.404(7) . ?
N1 C3 1.306(8) . ?
O8 C56 1.258(11) . ?
N2 C12 1.428(7) . ?
N2 C1 1.380(8) . ?
O7 C52 1.280(12) . ?
C46 C51 1.387(9) . ?
C46 C47 1.366(9) . ?
C29 C30 1.377(8) . ?
C29 C34 1.376(8) . ?
C36 C35 1.442(8) . ?
C36 C39 1.412(8) . ?
C36 C37 1.425(8) . ?
C3 C4 1.502(8) . ?
C3 C2 1.420(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.371(9) . ?
C7 C8 1.381(9) . ?
C39 C40 1.505(8) . ?
C20 C19 1.431(8) . ?
C20 C21 1.492(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C5 1.507(8) . ?
C6 C11 1.381(8) . ?
C18 C19 1.433(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C19 C22 1.418(7) . ?
C37 C38 1.486(8) . ?
C12 C13 1.392(9) . ?
C12 C17 1.386(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(9) . ?
C23 C22 1.490(8) . ?
C23 C24 1.383(9) . ?
C23 C28 1.367(9) . ?
C1 C2 1.430(8) . ?
C51 H51 0.9500 . ?
C51 C50 1.374(8) . ?
C5 C2 1.417(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.367(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.399(9) . ?
C48 C49 1.367(10) . ?
C47 H47 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.374(10) . ?
C40 C45 1.372(10) . ?
C40 C41 1.386(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.380(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(9) . ?
C16 H16 0.9500 . ?
C54A C53A 1.44(4) . ?
C54A N7A 1.34(3) . ?
C54A C55A 1.50(2) . ?
C49 H49 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.383(9) . ?
C10 C9 1.364(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(10) . ?
C11 H11 0.9500 . ?
N8 N7 1.396(10) . ?
N8 C52 1.359(12) . ?
N8 C63 1.417(13) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C1S 1.459(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.368(14) . ?
C64 C65 1.372(16) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(11) . ?
N7 C54 1.348(15) . ?
C32 H32 0.9500 . ?
C9 H9 0.9500 . ?
N1S C1S 1.117(9) . ?
C56 C57 1.524(13) . ?
C56 C53 1.415(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.323(11) . ?
C52 C53 1.421(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(12) . ?
C57 C62 1.390(15) . ?
C57 C58 1.360(15) . ?
C63 C68 1.402(14) . ?
C53 C54 1.417(16) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.342(12) . ?
C67 H67 0.9500 . ?
C67 C66 1.368(16) . ?
C67 C68 1.378(16) . ?
C27 H27 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.370(16) . ?
C65 H65 0.9500 . ?
C42 H42 0.9500 . ?
C68 H68 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.412(15) . ?
C61 H61 0.9500 . ?
C61 C60 1.355(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C54 1.485(15) . ?
C60 H60 0.9500 . ?
C60 C59 1.355(16) . ?
C59 H59 0.9500 . ?
C59 C58 1.404(15) . ?
C58 H58 0.9500 . ?
N8A N7A 1.41(3) . ?
N8A C52A 1.32(3) . ?
N8A C63A 1.38(2) . ?
C56A C53A 1.44(3) . ?
C56A O8A 1.26(3) . ?
C56A C57A 1.48(3) . ?
C53A C52A 1.37(3) . ?
C52A O7A 1.31(3) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C57A C62A 1.3900 . ?
C57A C58A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C58A 1.3900 . ?
C58A H58A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A H68A 0.9500 . ?
N2S C3S 1.1494(17) . ?
C3S C4S 1.4508(17) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3SA N2SA 1.1505(19) . ?
C3SA C4SA 1.4504(19) . ?
C4SA H4SD 0.9800 . ?
C4SA H4SE 0.9800 . ?
C4SA H4SF 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
O6 Sm1 O8 79.3(2) . . ?
O6 Sm1 O8A 72.7(6) . . ?
O4 Sm1 O6 74.73(13) . . ?
O4 Sm1 O8 73.28(19) . . ?
O4 Sm1 O8A 142.6(5) . . ?
O5 Sm1 O6 72.78(14) . . ?
O5 Sm1 O4 116.31(14) . . ?
O5 Sm1 O2 81.48(14) . . ?
O5 Sm1 O1 143.82(13) . . ?
O5 Sm1 O3 71.27(13) . . ?
O5 Sm1 O8 145.90(18) . . ?
O5 Sm1 O8A 70.5(4) . . ?
O2 Sm1 O6 147.21(13) . . ?
O2 Sm1 O4 136.42(13) . . ?
O2 Sm1 O8 115.1(2) . . ?
O2 Sm1 O8A 79.8(5) . . ?
O1 Sm1 O6 139.74(13) . . ?
O1 Sm1 O4 72.28(14) . . ?
O1 Sm1 O2 71.77(14) . . ?
O1 Sm1 O3 79.68(14) . . ?
O1 Sm1 O8 69.6(2) . . ?
O1 Sm1 O8A 125.7(5) . . ?
O3 Sm1 O6 110.92(14) . . ?
O3 Sm1 O4 71.66(13) . . ?
O3 Sm1 O2 78.40(14) . . ?
O3 Sm1 O8 138.84(17) . . ?
O3 Sm1 O8A 138.2(4) . . ?
O7 Sm1 O6 76.8(2) . . ?
O7 Sm1 O4 138.4(2) . . ?
O7 Sm1 O5 82.61(18) . . ?
O7 Sm1 O2 80.1(2) . . ?
O7 Sm1 O1 115.1(2) . . ?
O7 Sm1 O3 148.16(19) . . ?
O7 Sm1 O8 72.1(2) . . ?
O7A Sm1 O6 73.2(6) . . ?
O7A Sm1 O4 82.2(4) . . ?
O7A Sm1 O5 134.5(5) . . ?
O7A Sm1 O2 114.6(5) . . ?
O7A Sm1 O1 80.0(5) . . ?
O7A Sm1 O3 150.7(4) . . ?
O7A Sm1 O8A 71.2(5) . . ?
N5 Ag1 N3 163.5(2) . . ?
C39 O6 Sm1 134.9(4) . . ?
C22 O4 Sm1 135.7(4) . . ?
C35 O5 Sm1 127.0(4) . . ?
C5 O2 Sm1 139.4(4) . . ?
C1 O1 Sm1 131.2(4) . . ?
C18 O3 Sm1 125.1(4) . . ?
N5 N6 C46 120.0(5) . . ?
C35 N6 N5 112.0(5) . . ?
C35 N6 C46 127.5(5) . . ?
N4 N3 Ag1 124.1(3) 4_675 . ?
C20 N3 Ag1 128.4(4) 4_675 . ?
C20 N3 N4 107.4(4) 4_675 4_675 ?
N3 N4 C29 122.2(4) 4_576 . ?
C18 N4 N3 110.3(4) . 4_576 ?
C18 N4 C29 127.5(5) . . ?
N6 N5 Ag1 116.9(3) . . ?
C37 N5 Ag1 131.1(4) . . ?
C37 N5 N6 107.3(5) . . ?
C3 N1 N2 105.6(5) . . ?
C56 O8 Sm1 134.8(6) . . ?
N1 N2 C12 119.0(5) . . ?
C1 N2 N1 111.3(5) . . ?
C1 N2 C12 129.2(5) . . ?
C52 O7 Sm1 128.6(6) . . ?
C51 C46 N6 119.6(6) . . ?
C47 C46 N6 119.5(6) . . ?
C47 C46 C51 120.9(6) . . ?
C30 C29 N4 119.6(5) . . ?
C34 C29 N4 119.5(5) . . ?
C34 C29 C30 120.9(6) . . ?
C39 C36 C35 121.7(5) . . ?
C39 C36 C37 132.3(6) . . ?
C37 C36 C35 105.9(5) . . ?
N1 C3 C4 118.6(6) . . ?
N1 C3 C2 113.0(5) . . ?
C2 C3 C4 128.4(6) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
O5 C35 N6 124.3(5) . . ?
O5 C35 C36 130.8(5) . . ?
N6 C35 C36 104.9(5) . . ?
O6 C39 C36 123.2(5) . . ?
O6 C39 C40 116.1(5) . . ?
C36 C39 C40 120.7(6) . . ?
N3 C20 C19 110.7(5) 4_576 . ?
N3 C20 C21 119.2(5) 4_576 . ?
C19 C20 C21 129.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 C11 119.9(6) . . ?
C11 C6 C5 120.1(6) . . ?
O3 C18 N4 122.2(5) . . ?
O3 C18 C19 131.2(5) . . ?
N4 C18 C19 106.5(5) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(6) . . ?
C31 C30 H30 120.4 . . ?
C20 C19 C18 105.0(5) . . ?
C22 C19 C20 133.9(5) . . ?
C22 C19 C18 121.0(5) . . ?
N5 C37 C36 109.9(5) . . ?
N5 C37 C38 119.7(5) . . ?
C36 C37 C38 130.3(6) . . ?
C13 C12 N2 120.5(6) . . ?
C17 C12 N2 119.5(6) . . ?
C17 C12 C13 120.0(6) . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C33 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C24 C23 C22 118.0(6) . . ?
C28 C23 C22 122.2(6) . . ?
C28 C23 C24 119.4(6) . . ?
O1 C1 N2 122.8(5) . . ?
O1 C1 C2 131.7(6) . . ?
N2 C1 C2 105.6(5) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 119.9(6) . . ?
C50 C51 H51 120.0 . . ?
O2 C5 C6 115.0(5) . . ?
O2 C5 C2 122.2(6) . . ?
C2 C5 C6 122.8(6) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(6) . . ?
C14 C13 H13 120.8 . . ?
O4 C22 C19 121.6(5) . . ?
O4 C22 C23 116.1(5) . . ?
C19 C22 C23 122.3(5) . . ?
C3 C2 C1 104.6(5) . . ?
C5 C2 C3 134.8(6) . . ?
C5 C2 C1 120.5(6) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(7) . . ?
C25 C24 H24 119.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C47 120.8(7) . . ?
C46 C47 C48 118.5(7) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C45 C40 C39 121.2(6) . . ?
C45 C40 C41 120.1(6) . . ?
C41 C40 C39 118.5(7) . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.7(6) . . ?
C49 C50 H50 120.1 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0(6) . . ?
C16 C17 H17 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C53A C54A C55A 133(3) . . ?
N7A C54A C53A 107(2) . . ?
N7A C54A C55A 114(3) . . ?
C48 C49 C50 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(7) . . ?
C9 C8 H8 120.3 . . ?
C6 C11 C10 120.1(6) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N7 N8 C63 118.6(8) . . ?
C52 N8 N7 112.0(8) . . ?
C52 N8 C63 129.1(8) . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
C40 C45 H45 119.4 . . ?
C40 C45 C44 121.2(7) . . ?
C44 C45 H45 119.4 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(12) . . ?
C65 C64 H64 119.4 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0(8) . . ?
C27 C28 H28 120.0 . . ?
C54 N7 N8 105.4(9) . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N1S C1S C2S 177.7(8) . . ?
O8 C56 C57 114.7(8) . . ?
O8 C56 C53 123.1(9) . . ?
C53 C56 C57 122.0(8) . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.3(8) . . ?
C42 C41 H41 120.9 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(8) . . ?
C26 C25 H25 120.5 . . ?
O7 C52 N8 124.8(9) . . ?
O7 C52 C53 129.2(9) . . ?
N8 C52 C53 106.0(9) . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.8(9) . . ?
C27 C26 H26 118.6 . . ?
C62 C57 C56 122.3(9) . . ?
C58 C57 C56 117.7(10) . . ?
C58 C57 C62 120.0(10) . . ?
C64 C63 N8 122.3(10) . . ?
C64 C63 C68 119.6(10) . . ?
C68 C63 N8 118.1(9) . . ?
C56 C53 C52 122.5(9) . . ?
C56 C53 C54 131.4(10) . . ?
C54 C53 C52 105.7(10) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 C45 117.6(9) . . ?
C43 C44 H44 121.2 . . ?
C44 C43 H43 119.0 . . ?
C42 C43 C44 122.1(9) . . ?
C42 C43 H43 119.0 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.7(13) . . ?
C68 C67 H67 119.7 . . ?
C28 C27 H27 120.7 . . ?
C26 C27 C28 118.6(9) . . ?
C26 C27 H27 120.7 . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C65 120.7(12) . . ?
C65 C66 H66 119.6 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.1(12) . . ?
C66 C65 H65 120.4 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(9) . . ?
C43 C42 H42 119.7 . . ?
C63 C68 H68 120.7 . . ?
C67 C68 C63 118.6(11) . . ?
C67 C68 H68 120.7 . . ?
C57 C62 H62 121.1 . . ?
C57 C62 C61 117.8(11) . . ?
C61 C62 H62 121.1 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.8(12) . . ?
C60 C61 H61 120.1 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
C61 C60 H60 118.2 . . ?
C61 C60 C59 123.7(12) . . ?
C59 C60 H60 118.2 . . ?
C60 C59 H59 121.9 . . ?
C60 C59 C58 116.1(11) . . ?
C58 C59 H59 121.9 . . ?
C57 C58 C59 122.6(11) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C52A N8A N7A 110(2) . . ?
C52A N8A C63A 130(2) . . ?
C63A N8A N7A 119.9(17) . . ?
C53A C56A C57A 124.8(19) . . ?
O8A C56A C53A 118(2) . . ?
O8A C56A C57A 117(2) . . ?
C56A C53A C54A 129(2) . . ?
C52A C53A C54A 106(2) . . ?
C52A C53A C56A 124(2) . . ?
C54A N7A N8A 107(2) . . ?
C56A O8A Sm1 134.8(17) . . ?
N8A C52A C53A 109(2) . . ?
O7A C52A N8A 121(3) . . ?
O7A C52A C53A 129(2) . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C52A O7A Sm1 132.9(17) . . ?
C62A C57A C56A 122.0(15) . . ?
C62A C57A C58A 120.0 . . ?
C58A C57A C56A 117.9(15) . . ?
C57A C62A H62A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
N8A C63A C64A 121.6(13) . . ?
N8A C63A C68A 118.4(13) . . ?
C64A C63A C68A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
N7 C54 C53 110.7(11) . . ?
N7 C54 C55 114.5(10) . . ?
C53 C54 C55 134.1(12) . . ?
N2S C3S C4S 177.5(18) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N2SA C3SA C4SA 176(3) . . ?
C3SA C4SA H4SD 109.5 . . ?
C3SA C4SA H4SE 109.5 . . ?
C3SA C4SA H4SF 109.5 . . ?
H4SD C4SA H4SE 109.5 . . ?
H4SD C4SA H4SF 109.5 . . ?
H4SE C4SA H4SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O6 C39 C36 9.1(10) . . . . ?
Sm1 O6 C39 C40 -172.2(4) . . . . ?
Sm1 O4 C22 C19 -13.2(9) . . . . ?
Sm1 O4 C22 C23 168.9(4) . . . . ?
Sm1 O5 C35 N6 150.3(5) . . . . ?
Sm1 O5 C35 C36 -32.6(9) . . . . ?
Sm1 O2 C5 C6 -177.7(4) . . . . ?
Sm1 O2 C5 C2 2.2(10) . . . . ?
Sm1 O1 C1 N2 -162.8(4) . . . . ?
Sm1 O1 C1 C2 18.9(10) . . . . ?
Sm1 O3 C18 N4 -150.5(4) . . . . ?
Sm1 O3 C18 C19 33.4(9) . . . . ?
Sm1 O8 C56 C57 164.4(7) . . . . ?
Sm1 O8 C56 C53 -10.7(15) . . . . ?
Sm1 O7 C52 N8 -142.6(7) . . . . ?
Sm1 O7 C52 C53 36.9(15) . . . . ?
Ag1 N5 C37 C36 -155.2(5) . . . . ?
Ag1 N5 C37 C38 22.0(10) . . . . ?
O6 C39 C40 C45 -121.6(7) . . . . ?
O6 C39 C40 C41 53.3(8) . . . . ?
O2 C5 C2 C3 171.6(7) . . . . ?
O2 C5 C2 C1 -11.2(9) . . . . ?
O1 C1 C2 C3 178.5(7) . . . . ?
O1 C1 C2 C5 0.6(11) . . . . ?
O3 C18 C19 C20 -179.9(6) . . . . ?
O3 C18 C19 C22 1.8(10) . . . . ?
N6 N5 C37 C36 -0.7(7) . . . . ?
N6 N5 C37 C38 176.5(6) . . . . ?
N6 C46 C51 C50 -177.4(5) . . . . ?
N6 C46 C47 C48 176.1(6) . . . . ?
N3 N4 C29 C30 -142.6(6) 4_576 . . . ?
N3 N4 C29 C34 39.6(8) 4_576 . . . ?
N3 N4 C18 O3 -179.8(5) 4_576 . . . ?
N3 N4 C18 C19 -2.8(6) 4_576 . . . ?
N3 C20 C19 C18 -3.1(7) 4_576 . . . ?
N3 C20 C19 C22 174.8(6) 4_576 . . . ?
N4 C29 C30 C31 -177.0(6) . . . . ?
N4 C29 C34 C33 178.0(6) . . . . ?
N4 C18 C19 C20 3.5(6) . . . . ?
N4 C18 C19 C22 -174.7(5) . . . . ?
N5 N6 C46 C51 -39.6(8) . . . . ?
N5 N6 C46 C47 142.0(6) . . . . ?
N5 N6 C35 O5 178.7(6) . . . . ?
N5 N6 C35 C36 1.0(7) . . . . ?
N1 N2 C12 C13 169.8(6) . . . . ?
N1 N2 C12 C17 -10.1(9) . . . . ?
N1 N2 C1 O1 -178.7(6) . . . . ?
N1 N2 C1 C2 0.1(7) . . . . ?
N1 C3 C2 C1 0.1(8) . . . . ?
N1 C3 C2 C5 177.5(7) . . . . ?
O8 C56 C57 C62 131.5(10) . . . . ?
O8 C56 C57 C58 -49.9(13) . . . . ?
O8 C56 C53 C52 -3.8(16) . . . . ?
O8 C56 C53 C54 168.0(13) . . . . ?
N2 N1 C3 C4 -177.1(5) . . . . ?
N2 N1 C3 C2 0.0(7) . . . . ?
N2 C12 C13 C14 178.1(6) . . . . ?
N2 C12 C17 C16 -178.2(6) . . . . ?
N2 C1 C2 C3 -0.1(7) . . . . ?
N2 C1 C2 C5 -178.0(5) . . . . ?
O7 C52 C53 C56 -10.0(17) . . . . ?
O7 C52 C53 C54 176.4(12) . . . . ?
C46 N6 N5 Ag1 -29.0(7) . . . . ?
C46 N6 N5 C37 172.3(5) . . . . ?
C46 N6 C35 O5 6.9(10) . . . . ?
C46 N6 C35 C36 -170.8(6) . . . . ?
C46 C51 C50 C49 1.0(9) . . . . ?
C29 N4 C18 O3 -2.7(10) . . . . ?
C29 N4 C18 C19 174.2(6) . . . . ?
C29 C30 C31 C32 -2.0(11) . . . . ?
C29 C34 C33 C32 0.0(11) . . . . ?
C36 C39 C40 C45 57.1(9) . . . . ?
C36 C39 C40 C41 -128.1(7) . . . . ?
C3 N1 N2 C12 172.6(5) . . . . ?
C3 N1 N2 C1 0.0(7) . . . . ?
C7 C6 C5 O2 -49.6(8) . . . . ?
C7 C6 C5 C2 130.6(7) . . . . ?
C7 C6 C11 C10 -0.6(9) . . . . ?
C7 C8 C9 C10 2.3(11) . . . . ?
C35 N6 N5 Ag1 158.5(4) . . . . ?
C35 N6 N5 C37 -0.2(7) . . . . ?
C35 N6 C46 C51 131.6(7) . . . . ?
C35 N6 C46 C47 -46.8(9) . . . . ?
C35 C36 C39 O6 9.4(10) . . . . ?
C35 C36 C39 C40 -169.2(6) . . . . ?
C35 C36 C37 N5 1.3(7) . . . . ?
C35 C36 C37 C38 -175.5(7) . . . . ?
C39 C36 C35 O5 3.5(11) . . . . ?
C39 C36 C35 N6 -179.0(6) . . . . ?
C39 C36 C37 N5 178.6(7) . . . . ?
C39 C36 C37 C38 1.7(13) . . . . ?
C39 C40 C45 C44 174.8(6) . . . . ?
C39 C40 C41 C42 -175.5(7) . . . . ?
C20 C19 C22 O4 168.8(6) . . . . ?
C20 C19 C22 C23 -13.4(11) . . . . ?
C4 C3 C2 C1 176.7(6) . . . . ?
C4 C3 C2 C5 -5.8(12) . . . . ?
C6 C7 C8 C9 -2.8(11) . . . . ?
C6 C5 C2 C3 -8.5(11) . . . . ?
C6 C5 C2 C1 168.7(6) . . . . ?
C18 N4 C29 C30 40.7(9) . . . . ?
C18 N4 C29 C34 -137.2(6) . . . . ?
C18 C19 C22 O4 -13.5(9) . . . . ?
C18 C19 C22 C23 164.3(6) . . . . ?
C30 C29 C34 C33 0.1(10) . . . . ?
C30 C31 C32 C33 2.1(13) . . . . ?
C37 C36 C35 O5 -178.9(7) . . . . ?
C37 C36 C35 N6 -1.4(7) . . . . ?
C37 C36 C39 O6 -167.5(7) . . . . ?
C37 C36 C39 C40 14.0(11) . . . . ?
C12 N2 C1 O1 9.7(10) . . . . ?
C12 N2 C1 C2 -171.6(6) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C12 C17 C16 C15 -0.8(11) . . . . ?
C34 C29 C30 C31 0.9(10) . . . . ?
C34 C33 C32 C31 -1.0(12) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C23 C28 C27 C26 0.4(13) . . . . ?
C1 N2 C12 C13 -19.0(10) . . . . ?
C1 N2 C12 C17 161.0(6) . . . . ?
C51 C46 C47 C48 -2.4(10) . . . . ?
C51 C50 C49 C48 -1.6(11) . . . . ?
C5 C6 C11 C10 -172.4(6) . . . . ?
C13 C12 C17 C16 1.9(10) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
C22 C23 C24 C25 174.5(6) . . . . ?
C22 C23 C28 C27 -173.8(7) . . . . ?
C24 C23 C22 O4 -38.8(8) . . . . ?
C24 C23 C22 C19 143.3(6) . . . . ?
C24 C23 C28 C27 -1.4(11) . . . . ?
C24 C25 C26 C27 0.1(13) . . . . ?
C21 C20 C19 C18 171.6(6) . . . . ?
C21 C20 C19 C22 -10.5(12) . . . . ?
C14 C15 C16 C17 -0.2(12) . . . . ?
C47 C46 C51 C50 1.0(9) . . . . ?
C47 C48 C49 C50 0.3(12) . . . . ?
C40 C45 C44 C43 0.1(11) . . . . ?
C40 C41 C42 C43 1.1(13) . . . . ?
C17 C12 C13 C14 -2.0(10) . . . . ?
C54A C53A C52A N8A -6(3) . . . . ?
C54A C53A C52A O7A 179(3) . . . . ?
C49 C48 C47 C46 1.7(12) . . . . ?
C8 C7 C6 C5 173.8(6) . . . . ?
C8 C7 C6 C11 2.0(10) . . . . ?
C11 C6 C5 O2 122.3(6) . . . . ?
C11 C6 C5 C2 -57.6(8) . . . . ?
C11 C10 C9 C8 -0.9(11) . . . . ?
N8 N7 C54 C53 -4.6(15) . . . . ?
N8 N7 C54 C55 -176.4(12) . . . . ?
N8 C52 C53 C56 169.5(9) . . . . ?
N8 C52 C53 C54 -4.1(12) . . . . ?
N8 C63 C68 C67 179.0(10) . . . . ?
C45 C40 C41 C42 -0.6(11) . . . . ?
C45 C44 C43 C42 0.4(13) . . . . ?
C64 C63 C68 C67 1.5(17) . . . . ?
C28 C23 C22 O4 133.7(7) . . . . ?
C28 C23 C22 C19 -44.2(9) . . . . ?
C28 C23 C24 C25 1.8(10) . . . . ?
N7 N8 C52 O7 -179.0(9) . . . . ?
N7 N8 C52 C53 1.4(11) . . . . ?
N7 N8 C63 C64 159.3(10) . . . . ?
N7 N8 C63 C68 -18.1(14) . . . . ?
C9 C10 C11 C6 0.1(10) . . . . ?
C56 C57 C62 C61 178.7(9) . . . . ?
C56 C57 C58 C59 -176.8(10) . . . . ?
C56 C53 C54 N7 -167.3(12) . . . . ?
C56 C53 C54 C55 2(3) . . . . ?
C41 C40 C45 C44 0.0(10) . . . . ?
C25 C26 C27 C28 0.3(14) . . . . ?
C52 N8 N7 C54 1.9(13) . . . . ?
C52 N8 C63 C64 -26.8(17) . . . . ?
C52 N8 C63 C68 155.7(10) . . . . ?
C52 C53 C54 N7 5.5(16) . . . . ?
C52 C53 C54 C55 175.1(16) . . . . ?
C57 C56 C53 C52 -178.6(9) . . . . ?
C57 C56 C53 C54 -6.9(19) . . . . ?
C57 C62 C61 C60 -1.4(17) . . . . ?
C63 N8 N7 C54 176.8(11) . . . . ?
C63 N8 C52 O7 6.8(16) . . . . ?
C63 N8 C52 C53 -172.7(10) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C53 C56 C57 C62 -53.2(15) . . . . ?
C53 C56 C57 C58 125.4(11) . . . . ?
C44 C43 C42 C41 -1.0(15) . . . . ?
C67 C66 C65 C64 -2.6(19) . . . . ?
C66 C67 C68 C63 -3.5(18) . . . . ?
C65 C64 C63 N8 -177.5(11) . . . . ?
C65 C64 C63 C68 -0.1(18) . . . . ?
C68 C67 C66 C65 4.1(19) . . . . ?
C62 C57 C58 C59 1.9(17) . . . . ?
C62 C61 C60 C59 1(2) . . . . ?
C61 C60 C59 C58 1.2(19) . . . . ?
C60 C59 C58 C57 -2.6(18) . . . . ?
C58 C57 C62 C61 0.1(16) . . . . ?
N8A C52A O7A Sm1 168.2(17) . . . . ?
N8A C63A C64A C65A 178(2) . . . . ?
N8A C63A C68A C67A -178.5(19) . . . . ?
C56A C53A C52A N8A 176(2) . . . . ?
C56A C53A C52A O7A 1(4) . . . . ?
C56A C57A C62A C61A -176(2) . . . . ?
C56A C57A C58A C59A 177(2) . . . . ?
C53A C54A N7A N8A -9(4) . . . . ?
C53A C56A O8A Sm1 33(3) . . . . ?
C53A C56A C57A C62A -35(3) . . . . ?
C53A C56A C57A C58A 148.7(19) . . . . ?
C53A C52A O7A Sm1 -17(4) . . . . ?
N7A C54A C53A C56A -173(3) . . . . ?
N7A C54A C53A C52A 9(4) . . . . ?
N7A N8A C52A C53A 0(3) . . . . ?
N7A N8A C52A O7A 176(2) . . . . ?
N7A N8A C63A C64A -157.9(15) . . . . ?
N7A N8A C63A C68A 21(2) . . . . ?
O8A C56A C53A C54A 174(3) . . . . ?
O8A C56A C53A C52A -9(4) . . . . ?
O8A C56A C57A C62A 140.9(19) . . . . ?
O8A C56A C57A C58A -36(3) . . . . ?
C52A N8A N7A C54A 6(3) . . . . ?
C52A N8A C63A C64A 32(3) . . . . ?
C52A N8A C63A C68A -149(2) . . . . ?
C55A C54A C53A C56A -21(7) . . . . ?
C55A C54A C53A C52A 161(4) . . . . ?
C55A C54A N7A N8A -167(3) . . . . ?
C57A C56A C53A C54A -11(5) . . . . ?
C57A C56A C53A C52A 167(2) . . . . ?
C57A C56A O8A Sm1 -142.9(17) . . . . ?
C57A C62A C61A C60A 0.0 . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
C61A C60A C59A C58A 0.0 . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C63A N8A N7A C54A -165(3) . . . . ?
C63A N8A C52A C53A 170(2) . . . . ?
C63A N8A C52A O7A -14(4) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?

_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_q_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2374229'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Eu N7 O8, 1[C3H7NO], 1[C2H6O]'
_chemical_formula_sum            'C59 H61 Eu N8 O10'
_chemical_formula_weight         1194.11
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.133(4)
_cell_length_b                   14.423(3)
_cell_length_c                   27.726(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.708(5)
_cell_angle_gamma                90
_cell_volume                     10379(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      21.413
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7873.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.569
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6870
_reflns_number_total             9131
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+153.7879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C39-C40
 1.5 with sigma of 0.02
 Eu1-H1WA \\sim Eu1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C43) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
4.a Riding coordinates:
 O1W(H1WA)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C52(H52), C24(H24), C13(H13), C50(H50), C27(H27), C26(H26),
 C15(H15), C17(H17), C25(H25), C7(H7), C28(H28), C41(H41), C11(H11), C34(H34),
 C9(H9), C33(H33), C8(H8), C51(H51), C10(H10), C16(H16), C49(H49), C47(H47),
 C32(H32), C30(H30), C31(H31), C45(H45), C48(H48), C42(H42), C44(H44), C43(H43)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C54(H54A,H54B,H54C), C21(H21A,H21B,H21C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C)
;
_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 0.32881(2) 0.55342(3) 0.50005(2) 0.02303(15) Uani 1 1 d D . . . .
O2 O 0.2900(2) 0.4769(4) 0.4264(2) 0.0264(14) Uani 1 1 d . . . . .
O3 O 0.4176(2) 0.5524(5) 0.5258(2) 0.0284(14) Uani 1 1 d . . . . .
O1 O 0.2561(2) 0.4762(4) 0.5231(2) 0.0261(14) Uani 1 1 d . . . . .
O1W O 0.3611(2) 0.3969(4) 0.5018(2) 0.0236(14) Uani 1 1 d . . . . .
H1WA H 0.344577 0.344429 0.501234 0.035 Uiso 1 1 d DR U . . .
H1WB H 0.393(3) 0.379(4) 0.495(4) 0.035 Uiso 1 1 d D U . . .
O7 O 0.2623(2) 0.6544(4) 0.4611(2) 0.0257(14) Uani 1 1 d . . . . .
O4 O 0.3701(2) 0.6240(4) 0.4365(2) 0.0276(15) Uani 1 1 d . . . . .
N3 N 0.5030(3) 0.6008(5) 0.5358(3) 0.0253(17) Uani 1 1 d . . . . .
N1 N 0.1766(3) 0.2843(5) 0.4928(2) 0.0226(16) Uani 1 1 d . . . . .
O5 O 0.3362(2) 0.5448(5) 0.5864(2) 0.0353(16) Uani 1 1 d . U . . .
O6 O 0.3464(3) 0.7106(5) 0.5250(3) 0.0438(19) Uani 1 1 d . U . . .
N2 N 0.2005(3) 0.3509(5) 0.5257(3) 0.0268(17) Uani 1 1 d . . . . .
N4 N 0.5357(3) 0.6534(5) 0.5101(3) 0.0254(17) Uani 1 1 d . . . . .
N7 N 0.2653(3) 0.7542(6) 0.3980(3) 0.0289(18) Uani 1 1 d . . . . .
C14 C 0.1996(4) 0.4089(7) 0.6548(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.220710 0.439394 0.680164 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1922(3) 0.3012(6) 0.4515(3) 0.025(2) Uani 1 1 d . . . . .
C12 C 0.1851(3) 0.3575(6) 0.5724(3) 0.026(2) Uani 1 1 d . . . . .
C52 C 0.2685(3) 0.7346(7) 0.4442(3) 0.024(2) Uani 1 1 d . . . . .
H52 H 0.275863 0.783921 0.466671 0.028 Uiso 1 1 calc R U . . .
N5 N 0.3620(3) 0.6017(7) 0.6638(3) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.4540(3) 0.5960(6) 0.5114(3) 0.0214(19) Uani 1 1 d . . . . .
C24 C 0.4028(4) 0.7319(7) 0.3512(3) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.397186 0.670369 0.339622 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2373(4) 0.3986(6) 0.3643(3) 0.026(2) Uani 1 1 d . . . . .
C20 C 0.5073(3) 0.6836(6) 0.4715(3) 0.0202(19) Uani 1 1 d . . . . .
C1 C 0.2312(3) 0.4083(6) 0.5016(3) 0.0235(19) Uani 1 1 d . . . . .
N6 N 0.3789(4) 0.6861(7) 0.6880(4) 0.053(3) Uani 1 1 d . . . . .
C29 C 0.5210(3) 0.5674(6) 0.5833(3) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.2157(4) 0.4044(6) 0.6094(3) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.247129 0.432597 0.603198 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2266(3) 0.3789(6) 0.4535(3) 0.023(2) Uani 1 1 d . . . . .
C5 C 0.2540(3) 0.4193(6) 0.4173(3) 0.023(2) Uani 1 1 d . . . . .
C50 C 0.3148(4) 0.4657(6) 0.7591(4) 0.032(2) Uani 1 1 d . . . . .
H50 H 0.297521 0.476311 0.786895 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1730(4) 0.2429(7) 0.4078(3) 0.029(2) Uani 1 1 d . . . . .
H4A H 0.159796 0.183840 0.418727 0.043 Uiso 1 1 calc R U . . .
H4B H 0.201359 0.231142 0.388483 0.043 Uiso 1 1 calc R U . . .
H4C H 0.145294 0.276013 0.388006 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4150(4) 0.9138(7) 0.3844(4) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.417723 0.975779 0.396067 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4557(3) 0.6543(6) 0.4694(3) 0.0214(19) Uani 1 1 d . . . . .
C26 C 0.4088(4) 0.8959(7) 0.3353(4) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.408518 0.945587 0.312716 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4111(3) 0.6716(6) 0.4368(3) 0.023(2) Uani 1 1 d . . . . .
C46 C 0.3487(4) 0.5216(7) 0.6899(4) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.4107(3) 0.7492(6) 0.4006(3) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.1534(4) 0.3701(7) 0.6645(4) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.142609 0.374920 0.695926 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1379(4) 0.3181(7) 0.5810(4) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.116529 0.287917 0.555636 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4031(4) 0.8051(7) 0.3187(4) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.399291 0.792948 0.284807 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2671(4) 0.3421(6) 0.3390(3) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.297741 0.315351 0.354949 0.032 Uiso 1 1 calc R U . . .
C54 C 0.2744(4) 0.8489(7) 0.3819(4) 0.033(2) Uani 1 1 d . . . . .
H54A H 0.274367 0.891619 0.409400 0.050 Uiso 1 1 calc R U . . .
H54B H 0.247144 0.866612 0.356273 0.050 Uiso 1 1 calc R U . . .
H54C H 0.307890 0.851928 0.369267 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4171(4) 0.8392(6) 0.4170(4) 0.029(2) Uani 1 1 d . . . . .
H28 H 0.423064 0.850832 0.450918 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3709(4) 0.9134(7) 0.5379(4) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.334354 0.911138 0.531566 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1925(4) 0.4384(8) 0.3409(4) 0.039(3) Uani 1 1 d . . . . .
H11 H 0.171832 0.476883 0.358606 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3689(4) 0.7074(7) 0.6053(4) 0.037(3) Uani 1 1 d . . . . .
C34 C 0.5726(4) 0.5768(7) 0.6008(4) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.596044 0.603202 0.580955 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5331(3) 0.7386(7) 0.4351(3) 0.026(2) Uani 1 1 d . . . . .
H21A H 0.530538 0.704877 0.404216 0.039 Uiso 1 1 calc R U . . .
H21B H 0.569474 0.747851 0.447277 0.039 Uiso 1 1 calc R U . . .
H21C H 0.516123 0.799013 0.430042 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2075(5) 0.3668(8) 0.2662(4) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.198036 0.357086 0.232413 0.054 Uiso 1 1 calc R U . . .
C33 C 0.5898(4) 0.5473(7) 0.6477(3) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.625146 0.554635 0.659466 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2522(4) 0.3240(7) 0.2898(3) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.272024 0.283296 0.272386 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2569(4) 0.6814(7) 0.3616(4) 0.038(2) Uani 1 1 d . . . . .
H53A H 0.287490 0.675605 0.344420 0.057 Uiso 1 1 calc R U . . .
H53B H 0.226995 0.697045 0.338393 0.057 Uiso 1 1 calc R U . . .
H53C H 0.250691 0.622450 0.377523 0.057 Uiso 1 1 calc R U . . .
C51 C 0.3275(4) 0.5392(8) 0.7324(4) 0.045(3) Uani 1 1 d . U . . .
H51 H 0.321964 0.600890 0.742618 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1781(5) 0.4218(8) 0.2917(4) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.147494 0.449089 0.275862 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1231(4) 0.3243(7) 0.6276(4) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.091679 0.296569 0.634140 0.046 Uiso 1 1 calc R U . . .
C49 C 0.3262(4) 0.3759(7) 0.7469(3) 0.034(2) Uani 1 1 d . . . . .
H49 H 0.318961 0.326484 0.767760 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3609(4) 0.4320(8) 0.6757(4) 0.040(3) Uani 1 1 d . . . . .
H47 H 0.377189 0.421858 0.647265 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5574(4) 0.5079(8) 0.6777(4) 0.038(3) Uani 1 1 d . . . . .
H32 H 0.569743 0.488579 0.709719 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3546(4) 0.6135(8) 0.6163(4) 0.042(3) Uani 1 1 d . U . . .
C40 C 0.3983(4) 0.8381(8) 0.5560(5) 0.046(3) Uani 1 1 d D . . . .
C37 C 0.3855(5) 0.7463(10) 0.6557(4) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.4875(4) 0.5271(7) 0.6126(4) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.452151 0.519664 0.600886 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5059(4) 0.4976(9) 0.6591(4) 0.050(3) Uani 1 1 d . . . . .
H31 H 0.482747 0.469765 0.678797 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3692(4) 0.7464(7) 0.5628(4) 0.040(3) Uani 1 1 d D . . . .
C45 C 0.4519(4) 0.8350(10) 0.5663(5) 0.058(4) Uani 1 1 d . . . . .
H45 H 0.469159 0.780800 0.579143 0.070 Uiso 1 1 calc R U . . .
C48 C 0.3480(5) 0.3565(8) 0.7050(4) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.354282 0.294351 0.696059 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3987(5) 0.9966(8) 0.5286(5) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.381302 1.050276 0.515377 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4791(6) 0.9155(10) 0.5568(5) 0.066(4) Uani 1 1 d . U . . .
H44 H 0.515703 0.915696 0.561852 0.079 Uiso 1 1 calc R U . . .
C38 C 0.3992(6) 0.8404(10) 0.6682(5) 0.075(4) Uani 1 1 d . . . . .
H38A H 0.432619 0.854924 0.657235 0.112 Uiso 1 1 calc R U . . .
H38B H 0.401500 0.848071 0.703512 0.112 Uiso 1 1 calc R U . . .
H38C H 0.372897 0.882317 0.652431 0.112 Uiso 1 1 calc R U . . .
C43 C 0.4528(5) 0.9952(10) 0.5400(5) 0.065(4) Uani 1 1 d . U . . .
H43 H 0.471792 1.050298 0.536059 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.435(6) . ?
Eu1 O3 2.346(6) . ?
Eu1 O1 2.355(6) . ?
Eu1 O1W 2.409(6) . ?
Eu1 O7 2.423(6) . ?
Eu1 O4 2.398(6) . ?
Eu1 O5 2.382(7) . ?
Eu1 O6 2.398(7) . ?
O2 C5 1.259(11) . ?
O3 C18 1.246(10) . ?
O1 C1 1.283(11) . ?
O1W H1WA 0.8699 . ?
O1W H1WB 0.91(6) . ?
O7 C52 1.267(11) . ?
O4 C22 1.272(10) . ?
N3 N4 1.399(10) . ?
N3 C18 1.378(11) . ?
N3 C29 1.430(12) . ?
N1 N2 1.418(10) . ?
N1 C3 1.283(11) . ?
O5 C35 1.345(13) . ?
O6 C39 1.256(13) . ?
N2 C12 1.405(11) . ?
N2 C1 1.379(11) . ?
N4 C20 1.304(11) . ?
N7 C52 1.304(11) . ?
N7 C54 1.466(12) . ?
N7 C53 1.456(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(13) . ?
C14 C15 1.385(14) . ?
C3 C2 1.434(12) . ?
C3 C4 1.509(12) . ?
C12 C13 1.399(13) . ?
C12 C17 1.403(12) . ?
C52 H52 0.9500 . ?
N5 N6 1.435(13) . ?
N5 C46 1.428(13) . ?
N5 C35 1.320(14) . ?
C18 C19 1.440(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(13) . ?
C24 C25 1.388(13) . ?
C6 C5 1.513(12) . ?
C6 C7 1.375(13) . ?
C6 C11 1.393(14) . ?
C20 C19 1.407(12) . ?
C20 C21 1.505(11) . ?
C1 C2 1.392(12) . ?
N6 C37 1.275(16) . ?
C29 C34 1.385(13) . ?
C29 C30 1.389(13) . ?
C13 H13 0.9500 . ?
C2 C5 1.424(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.355(14) . ?
C50 C49 1.380(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.378(14) . ?
C27 C28 1.402(13) . ?
C19 C22 1.413(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.391(14) . ?
C22 C23 1.502(12) . ?
C46 C51 1.382(15) . ?
C46 C47 1.400(15) . ?
C23 C28 1.380(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(13) . ?
C25 H25 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.400(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C28 H28 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.365(15) . ?
C41 C42 1.441(15) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(15) . ?
C36 C35 1.445(15) . ?
C36 C37 1.520(16) . ?
C36 C39 1.308(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.412(16) . ?
C9 C10 1.361(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(13) . ?
C8 H8 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.380(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.423(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(14) . ?
C40 C39 1.547(12) . ?
C40 C45 1.398(15) . ?
C37 C38 1.435(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(14) . ?
C31 H31 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.403(18) . ?
C48 H48 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.413(18) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C43 H43 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
O3 Eu1 O2 123.5(2) . . ?
O3 Eu1 O1 135.6(2) . . ?
O3 Eu1 O1W 69.9(2) . . ?
O3 Eu1 O7 140.5(2) . . ?
O3 Eu1 O4 73.3(2) . . ?
O3 Eu1 O5 74.5(2) . . ?
O3 Eu1 O6 76.6(2) . . ?
O1 Eu1 O2 75.1(2) . . ?
O1 Eu1 O1W 81.0(2) . . ?
O1 Eu1 O7 81.1(2) . . ?
O1 Eu1 O4 147.9(2) . . ?
O1 Eu1 O5 71.1(2) . . ?
O1 Eu1 O6 120.2(2) . . ?
O1W Eu1 O2 72.7(2) . . ?
O1W Eu1 O7 143.5(2) . . ?
O7 Eu1 O2 72.1(2) . . ?
O4 Eu1 O2 75.8(2) . . ?
O4 Eu1 O1W 103.1(2) . . ?
O4 Eu1 O7 77.2(2) . . ?
O4 Eu1 O6 73.9(2) . . ?
O5 Eu1 O2 142.7(2) . . ?
O5 Eu1 O1W 86.8(2) . . ?
O5 Eu1 O7 116.7(2) . . ?
O5 Eu1 O4 140.4(2) . . ?
O5 Eu1 O6 76.7(3) . . ?
O6 Eu1 O2 135.8(2) . . ?
O6 Eu1 O1W 145.6(2) . . ?
O6 Eu1 O7 70.4(2) . . ?
C5 O2 Eu1 134.1(6) . . ?
C18 O3 Eu1 131.6(6) . . ?
C1 O1 Eu1 128.0(5) . . ?
Eu1 O1W H1WA 130.0 . . ?
Eu1 O1W H1WB 126(5) . . ?
H1WA O1W H1WB 102.1 . . ?
C52 O7 Eu1 126.7(6) . . ?
C22 O4 Eu1 132.5(6) . . ?
N4 N3 C29 119.8(7) . . ?
C18 N3 N4 111.4(7) . . ?
C18 N3 C29 128.6(7) . . ?
C3 N1 N2 106.5(7) . . ?
C35 O5 Eu1 124.2(6) . . ?
C39 O6 Eu1 133.3(7) . . ?
C12 N2 N1 119.1(7) . . ?
C1 N2 N1 109.4(7) . . ?
C1 N2 C12 130.7(8) . . ?
C20 N4 N3 106.0(7) . . ?
C52 N7 C54 120.5(8) . . ?
C52 N7 C53 120.8(8) . . ?
C53 N7 C54 118.6(8) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(10) . . ?
C15 C14 H14 119.2 . . ?
N1 C3 C2 112.1(8) . . ?
N1 C3 C4 119.9(8) . . ?
C2 C3 C4 127.9(8) . . ?
C13 C12 N2 120.4(8) . . ?
C13 C12 C17 120.8(9) . . ?
C17 C12 N2 118.8(8) . . ?
O7 C52 N7 124.4(9) . . ?
O7 C52 H52 117.8 . . ?
N7 C52 H52 117.8 . . ?
C46 N5 N6 121.9(9) . . ?
C35 N5 N6 111.0(10) . . ?
C35 N5 C46 126.6(10) . . ?
O3 C18 N3 124.6(8) . . ?
O3 C18 C19 130.7(8) . . ?
N3 C18 C19 104.7(7) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(9) . . ?
C25 C24 H24 120.2 . . ?
C7 C6 C5 119.7(8) . . ?
C7 C6 C11 120.2(9) . . ?
C11 C6 C5 120.1(9) . . ?
N4 C20 C19 112.6(8) . . ?
N4 C20 C21 118.0(7) . . ?
C19 C20 C21 129.3(8) . . ?
O1 C1 N2 121.7(8) . . ?
O1 C1 C2 131.4(8) . . ?
N2 C1 C2 106.9(8) . . ?
C37 N6 N5 108.0(10) . . ?
C34 C29 N3 119.5(8) . . ?
C34 C29 C30 119.3(9) . . ?
C30 C29 N3 121.2(8) . . ?
C14 C13 C12 118.9(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C1 C2 C3 105.0(7) . . ?
C1 C2 C5 123.7(8) . . ?
C5 C2 C3 131.1(8) . . ?
O2 C5 C6 116.7(8) . . ?
O2 C5 C2 123.7(8) . . ?
C2 C5 C6 119.4(8) . . ?
C51 C50 H50 119.1 . . ?
C51 C50 C49 121.8(10) . . ?
C49 C50 H50 119.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
C20 C19 C18 105.2(8) . . ?
C20 C19 C22 133.5(8) . . ?
C22 C19 C18 121.3(8) . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.9(9) . . ?
C25 C26 H26 120.1 . . ?
O4 C22 C19 122.7(8) . . ?
O4 C22 C23 117.3(8) . . ?
C19 C22 C23 120.1(8) . . ?
C51 C46 N5 115.5(10) . . ?
C51 C46 C47 122.5(9) . . ?
C47 C46 N5 121.8(10) . . ?
C24 C23 C22 121.1(9) . . ?
C28 C23 C24 119.6(9) . . ?
C28 C23 C22 119.3(8) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(9) . . ?
C16 C15 H15 120.5 . . ?
C12 C17 H17 120.8 . . ?
C16 C17 C12 118.3(9) . . ?
C16 C17 H17 120.8 . . ?
C24 C25 C26 120.7(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(9) . . ?
C8 C7 H7 120.0 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C27 C28 H28 119.5 . . ?
C23 C28 C27 121.0(9) . . ?
C23 C28 H28 119.5 . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.3(10) . . ?
C42 C41 H41 120.9 . . ?
C6 C11 H11 119.9 . . ?
C6 C11 C10 120.1(10) . . ?
C10 C11 H11 119.9 . . ?
C35 C36 C37 102.0(10) . . ?
C39 C36 C35 128.4(11) . . ?
C39 C36 C37 129.6(10) . . ?
C29 C34 H34 120.3 . . ?
C29 C34 C33 119.4(9) . . ?
C33 C34 H34 120.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.1(10) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 C34 122.5(9) . . ?
C32 C33 H33 118.7 . . ?
C7 C8 C9 119.4(10) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C51 C46 118.0(11) . . ?
C50 C51 H51 121.0 . . ?
C46 C51 H51 121.0 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(11) . . ?
C9 C10 H10 119.9 . . ?
C15 C16 C17 121.2(9) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.2(9) . . ?
C48 C49 H49 119.4 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 C48 117.9(10) . . ?
C48 C47 H47 121.0 . . ?
C33 C32 H32 121.4 . . ?
C33 C32 C31 117.1(9) . . ?
C31 C32 H32 121.4 . . ?
O5 C35 C36 130.1(10) . . ?
N5 C35 O5 121.3(10) . . ?
N5 C35 C36 108.6(11) . . ?
C41 C40 C39 118.7(9) . . ?
C41 C40 C45 124.9(10) . . ?
C45 C40 C39 116.3(10) . . ?
N6 C37 C36 110.2(11) . . ?
N6 C37 C38 121.7(11) . . ?
C38 C37 C36 127.5(12) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(9) . . ?
C31 C30 H30 120.1 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.7(10) . . ?
C30 C31 H31 119.2 . . ?
O6 C39 C36 121.5(10) . . ?
O6 C39 C40 116.3(10) . . ?
C36 C39 C40 122.2(10) . . ?
C40 C45 H45 121.5 . . ?
C40 C45 C44 116.9(13) . . ?
C44 C45 H45 121.5 . . ?
C49 C48 C47 118.4(10) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.5(11) . . ?
C43 C42 H42 121.3 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.4(14) . . ?
C43 C44 H44 119.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 121.9(14) . . ?
C44 C43 H43 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O2 C5 C6 172.1(6) . . . . ?
Eu1 O2 C5 C2 -3.3(13) . . . . ?
Eu1 O3 C18 N3 167.5(6) . . . . ?
Eu1 O3 C18 C19 -9.0(15) . . . . ?
Eu1 O1 C1 N2 159.0(6) . . . . ?
Eu1 O1 C1 C2 -24.0(14) . . . . ?
Eu1 O7 C52 N7 106.6(9) . . . . ?
Eu1 O4 C22 C19 35.9(13) . . . . ?
Eu1 O4 C22 C23 -143.8(7) . . . . ?
Eu1 O5 C35 N5 -173.9(7) . . . . ?
Eu1 O5 C35 C36 6.7(15) . . . . ?
Eu1 O6 C39 C36 -31.7(15) . . . . ?
Eu1 O6 C39 C40 147.3(7) . . . . ?
O3 C18 C19 C20 -179.2(9) . . . . ?
O3 C18 C19 C22 1.0(15) . . . . ?
O1 C1 C2 C3 -178.0(9) . . . . ?
O1 C1 C2 C5 4.9(16) . . . . ?
O4 C22 C23 C24 -61.1(12) . . . . ?
O4 C22 C23 C28 117.3(10) . . . . ?
N3 N4 C20 C19 0.3(10) . . . . ?
N3 N4 C20 C21 -176.6(7) . . . . ?
N3 C18 C19 C20 3.8(9) . . . . ?
N3 C18 C19 C22 -175.9(8) . . . . ?
N3 C29 C34 C33 177.7(9) . . . . ?
N3 C29 C30 C31 -178.2(10) . . . . ?
N1 N2 C12 C13 163.9(8) . . . . ?
N1 N2 C12 C17 -17.6(12) . . . . ?
N1 N2 C1 O1 178.1(8) . . . . ?
N1 N2 C1 C2 0.4(10) . . . . ?
N1 C3 C2 C1 0.7(11) . . . . ?
N1 C3 C2 C5 177.5(9) . . . . ?
N2 N1 C3 C2 -0.4(10) . . . . ?
N2 N1 C3 C4 -179.0(8) . . . . ?
N2 C12 C13 C14 -179.5(8) . . . . ?
N2 C12 C17 C16 179.4(9) . . . . ?
N2 C1 C2 C3 -0.6(10) . . . . ?
N2 C1 C2 C5 -177.8(8) . . . . ?
N4 N3 C18 O3 178.9(8) . . . . ?
N4 N3 C18 C19 -3.8(10) . . . . ?
N4 N3 C29 C34 -8.6(13) . . . . ?
N4 N3 C29 C30 170.3(9) . . . . ?
N4 C20 C19 C18 -2.7(10) . . . . ?
N4 C20 C19 C22 177.0(10) . . . . ?
C14 C15 C16 C17 -1.2(16) . . . . ?
C3 N1 N2 C12 171.2(8) . . . . ?
C3 N1 N2 C1 0.0(10) . . . . ?
C3 C2 C5 O2 -166.6(9) . . . . ?
C3 C2 C5 C6 18.2(15) . . . . ?
C12 N2 C1 O1 8.2(15) . . . . ?
C12 N2 C1 C2 -169.5(9) . . . . ?
C12 C17 C16 C15 1.6(15) . . . . ?
N5 N6 C37 C36 4.5(14) . . . . ?
N5 N6 C37 C38 175.8(12) . . . . ?
N5 C46 C51 C50 -179.1(10) . . . . ?
N5 C46 C47 C48 177.4(10) . . . . ?
C18 N3 N4 C20 2.3(10) . . . . ?
C18 N3 C29 C34 178.1(9) . . . . ?
C18 N3 C29 C30 -3.0(15) . . . . ?
C18 C19 C22 O4 -14.2(14) . . . . ?
C18 C19 C22 C23 165.5(8) . . . . ?
C24 C23 C28 C27 1.0(14) . . . . ?
C6 C7 C8 C9 2.2(14) . . . . ?
C6 C11 C10 C9 0.0(17) . . . . ?
C20 C19 C22 O4 166.1(9) . . . . ?
C20 C19 C22 C23 -14.2(16) . . . . ?
C1 N2 C12 C13 -27.1(15) . . . . ?
C1 N2 C12 C17 151.5(9) . . . . ?
C1 C2 C5 O2 9.7(14) . . . . ?
C1 C2 C5 C6 -165.5(9) . . . . ?
N6 N5 C46 C51 32.1(14) . . . . ?
N6 N5 C46 C47 -142.1(10) . . . . ?
N6 N5 C35 O5 -176.7(9) . . . . ?
N6 N5 C35 C36 2.9(12) . . . . ?
C29 N3 N4 C20 -172.1(8) . . . . ?
C29 N3 C18 O3 -7.3(15) . . . . ?
C29 N3 C18 C19 169.9(8) . . . . ?
C29 C34 C33 C32 0.6(17) . . . . ?
C29 C30 C31 C32 0.4(19) . . . . ?
C13 C14 C15 C16 1.1(15) . . . . ?
C13 C12 C17 C16 -2.0(14) . . . . ?
C5 C6 C7 C8 -179.0(8) . . . . ?
C5 C6 C11 C10 177.9(9) . . . . ?
C50 C49 C48 C47 3.1(18) . . . . ?
C4 C3 C2 C1 179.2(9) . . . . ?
C4 C3 C2 C5 -4.0(17) . . . . ?
C27 C26 C25 C24 0.8(15) . . . . ?
C19 C22 C23 C24 119.1(10) . . . . ?
C19 C22 C23 C28 -62.4(12) . . . . ?
C26 C27 C28 C23 -3.1(15) . . . . ?
C22 C23 C28 C27 -177.5(8) . . . . ?
C46 N5 N6 C37 -176.8(11) . . . . ?
C46 N5 C35 O5 -5.1(17) . . . . ?
C46 N5 C35 C36 174.4(9) . . . . ?
C46 C47 C48 C49 -2.6(17) . . . . ?
C23 C24 C25 C26 -3.0(15) . . . . ?
C15 C14 C13 C12 -1.5(15) . . . . ?
C17 C12 C13 C14 1.9(14) . . . . ?
C25 C24 C23 C22 -179.5(8) . . . . ?
C25 C24 C23 C28 2.1(14) . . . . ?
C7 C6 C5 O2 76.4(11) . . . . ?
C7 C6 C5 C2 -108.1(10) . . . . ?
C7 C6 C11 C10 -0.7(15) . . . . ?
C54 N7 C52 O7 -178.4(8) . . . . ?
C28 C27 C26 C25 2.2(15) . . . . ?
C41 C40 C39 O6 62.0(14) . . . . ?
C41 C40 C39 C36 -119.0(13) . . . . ?
C41 C40 C45 C44 -1(2) . . . . ?
C41 C42 C43 C44 4(2) . . . . ?
C11 C6 C5 O2 -102.2(10) . . . . ?
C11 C6 C5 C2 73.3(12) . . . . ?
C11 C6 C7 C8 -0.4(14) . . . . ?
C34 C29 C30 C31 0.6(16) . . . . ?
C34 C33 C32 C31 0.5(18) . . . . ?
C21 C20 C19 C18 173.9(9) . . . . ?
C21 C20 C19 C22 -6.4(17) . . . . ?
C33 C32 C31 C30 -1.0(19) . . . . ?
C8 C9 C10 C11 1.8(17) . . . . ?
C53 N7 C52 O7 -3.4(14) . . . . ?
C51 C50 C49 C48 -4.5(18) . . . . ?
C51 C46 C47 C48 3.6(17) . . . . ?
C10 C9 C8 C7 -2.9(15) . . . . ?
C49 C50 C51 C46 5.3(18) . . . . ?
C47 C46 C51 C50 -4.9(17) . . . . ?
C35 N5 N6 C37 -4.8(13) . . . . ?
C35 N5 C46 C51 -138.6(11) . . . . ?
C35 N5 C46 C47 47.2(16) . . . . ?
C35 C36 C37 N6 -2.8(14) . . . . ?
C35 C36 C37 C38 -173.5(14) . . . . ?
C35 C36 C39 O6 15.1(18) . . . . ?
C35 C36 C39 C40 -163.9(10) . . . . ?
C40 C41 C42 C43 -1.4(17) . . . . ?
C40 C45 C44 C43 3(2) . . . . ?
C37 C36 C35 O5 179.3(11) . . . . ?
C37 C36 C35 N5 -0.2(12) . . . . ?
C37 C36 C39 O6 -168.1(11) . . . . ?
C37 C36 C39 C40 12.9(19) . . . . ?
C30 C29 C34 C33 -1.1(15) . . . . ?
C39 C36 C35 O5 -3(2) . . . . ?
C39 C36 C35 N5 177.2(11) . . . . ?
C39 C36 C37 N6 179.8(12) . . . . ?
C39 C36 C37 C38 9(2) . . . . ?
C39 C40 C45 C44 175.3(12) . . . . ?
C45 C40 C39 O6 -114.1(13) . . . . ?
C45 C40 C39 C36 64.9(16) . . . . ?
C45 C44 C43 C42 -5(2) . . . . ?
C42 C41 C40 C39 -175.9(10) . . . . ?
C42 C41 C40 C45 -0.2(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.496 0.750 349.0 139.8 '2 DMF,2 EtOH'
2 0.000 0.504 0.250 349.0 139.8 '2 DMF,2 EtOH'
3 0.208 0.380 0.764 9.5 2.4 ?
4 0.208 0.620 0.264 9.5 2.4 ?
5 0.292 0.120 0.236 9.5 2.4 ?
6 0.292 0.880 0.736 9.5 2.4 ?
7 0.500 0.004 0.250 349.0 139.8 '2 DMF,2 EtOH'
8 0.500 0.996 0.750 349.0 139.8 '2 DMF,2 EtOH'
9 0.708 0.120 0.264 9.5 2.4 ?
10 0.708 0.880 0.764 9.5 2.4 ?
11 0.792 0.380 0.736 9.5 2.4 ?
12 0.792 0.620 0.236 9.5 2.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2374231'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H52 Eu N8 O8, C8 H20 N, C2 H3 N'
_chemical_formula_sum            'C78 H75 Eu N10 O8'
_chemical_formula_weight         1432.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.8802(6)
_cell_length_b                   14.7946(4)
_cell_length_c                   20.5168(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.9630(10)
_cell_angle_gamma                90
_cell_volume                     6933.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8718
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.8785.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14303
_reflns_number_total             18408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         18408
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.037
_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)+(0.0361P)²+8.8753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1219
_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. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
3.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C73(H73A,H73B), C71(H71A,H71B), C69(H69A,H69B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C64(H64), C34(H34), C13(H13), C16(H16), C65(H65), C30(H30),
 C32(H32), C31(H31), C62(H62), C68(H68), C14(H14), C28(H28), C51(H51), C11(H11),
  C24(H24), C33(H33), C47(H47), C7(H7), C27(H27), C67(H67), C8(H8), C48(H48),
 C66(H66), C15(H15), C26(H26), C41(H41), C50(H50), C25(H25), C61(H61), C58(H58),
  C45(H45), C10(H10), C60(H60), C59(H59), C9(H9), C42(H42), C43(H43), C44(H44),
 C49(H49)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C76(H76A,H76B,H76C), C4(H4A,H4B,H4C), C55(H55A,H55B,
 H55C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C2S(H2SA,
 H2SB,H2SC), C38(H38A,H38B,H38C)
;
_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 0.73387(2) 0.69311(2) 0.61296(2) 0.01368(5) Uani 1 1 d . . . . .
O7 O 0.70093(11) 0.81455(16) 0.66696(13) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.81639(10) 0.65656(16) 0.57760(13) 0.0177(5) Uani 1 1 d . . . . .
O1 O 0.81581(10) 0.74896(16) 0.69834(13) 0.0191(5) Uani 1 1 d . . . . .
O5 O 0.74941(12) 0.81554(16) 0.54681(14) 0.0228(6) Uani 1 1 d . . . . .
O2 O 0.77610(11) 0.56643(17) 0.68706(13) 0.0214(5) Uani 1 1 d . . . . .
O8 O 0.65673(11) 0.63724(17) 0.65431(14) 0.0227(6) Uani 1 1 d . . . . .
O4 O 0.70916(11) 0.56223(16) 0.54141(14) 0.0224(5) Uani 1 1 d . . . . .
O6 O 0.64099(11) 0.72982(17) 0.52975(14) 0.0240(6) Uani 1 1 d . . . . .
N3 N 0.88466(13) 0.5680(2) 0.54724(16) 0.0191(6) Uani 1 1 d . . . . .
N9 N 0.76536(14) 0.7280(2) 0.36985(15) 0.0229(7) Uani 1 1 d . . . . .
N7 N 0.63026(14) 0.9081(2) 0.68720(17) 0.0225(7) Uani 1 1 d . . . . .
N4 N 0.88763(14) 0.4835(2) 0.51782(17) 0.0250(7) Uani 1 1 d . . . . .
N1 N 0.91359(13) 0.7472(2) 0.76218(16) 0.0212(6) Uani 1 1 d . . . . .
N8 N 0.57324(14) 0.9030(2) 0.69289(18) 0.0265(7) Uani 1 1 d . . . . .
N5 N 0.73061(16) 0.9647(2) 0.51348(19) 0.0314(8) Uani 1 1 d . . . . .
N2 N 0.95638(14) 0.6852(2) 0.79558(17) 0.0264(7) Uani 1 1 d . . . . .
C29 C 0.93095(15) 0.6302(2) 0.55456(19) 0.0205(7) Uani 1 1 d . . . . .
C20 C 0.83656(17) 0.4454(2) 0.5097(2) 0.0226(8) Uani 1 1 d . . . . .
C52 C 0.65064(16) 0.8263(2) 0.67412(18) 0.0200(7) Uani 1 1 d . . . . .
C75 C 0.74083(18) 0.8049(3) 0.3206(2) 0.0267(8) Uani 1 1 d . . . . .
H75A H 0.770711 0.822307 0.298158 0.032 Uiso 1 1 calc R U . . .
H75B H 0.706348 0.782053 0.284786 0.032 Uiso 1 1 calc R U . . .
C17 C 0.97078(18) 0.8664(3) 0.8303(2) 0.0304(9) Uani 1 1 d . . . . .
H17 H 0.994392 0.821682 0.858651 0.036 Uiso 1 1 calc R U . . .
C22 C 0.73740(16) 0.4969(2) 0.52788(18) 0.0200(7) Uani 1 1 d . . . . .
C54 C 0.55822(16) 0.8174(2) 0.6833(2) 0.0234(8) Uani 1 1 d . . . . .
C12 C 0.92504(16) 0.8408(3) 0.7743(2) 0.0229(8) Uani 1 1 d . . . . .
C73 C 0.81866(18) 0.7571(3) 0.4269(2) 0.0295(9) Uani 1 1 d . . . . .
H73A H 0.806144 0.803367 0.454625 0.035 Uiso 1 1 calc R U . . .
H73B H 0.833013 0.704301 0.456690 0.035 Uiso 1 1 calc R U . . .
C2 C 0.87219(16) 0.6114(2) 0.74048(19) 0.0203(7) Uani 1 1 d . . . . .
C19 C 0.79762(16) 0.5031(2) 0.53298(19) 0.0205(7) Uani 1 1 d . . . . .
C71 C 0.7804(2) 0.6535(3) 0.3272(2) 0.0328(10) Uani 1 1 d . . . . .
H71A H 0.744391 0.636964 0.290962 0.039 Uiso 1 1 calc R U . . .
H71B H 0.808541 0.678059 0.304531 0.039 Uiso 1 1 calc R U . . .
C18 C 0.83053(15) 0.5829(2) 0.55606(17) 0.0172(7) Uani 1 1 d . . . . .
C5 C 0.82798(16) 0.5463(2) 0.71836(18) 0.0203(7) Uani 1 1 d . . . . .
C64 C 0.70362(18) 1.0121(3) 0.6706(2) 0.0291(9) Uani 1 1 d . . . . .
H64 H 0.713373 0.970652 0.640271 0.035 Uiso 1 1 calc R U . . .
C23 C 0.70507(17) 0.4119(2) 0.5027(2) 0.0251(8) Uani 1 1 d . . . . .
C53 C 0.60511(16) 0.7636(3) 0.6731(2) 0.0229(8) Uani 1 1 d . . . . .
C1 C 0.86152(16) 0.7059(2) 0.72871(18) 0.0207(7) Uani 1 1 d . . . . .
C34 C 0.96794(17) 0.6212(3) 0.5141(2) 0.0275(8) Uani 1 1 d . . . . .
H34 H 0.962128 0.573633 0.481669 0.033 Uiso 1 1 calc R U . . .
C69 C 0.72120(18) 0.6960(3) 0.4049(2) 0.0279(8) Uani 1 1 d . . . . .
H69A H 0.739003 0.645930 0.436098 0.033 Uiso 1 1 calc R U . . .
H69B H 0.713763 0.746177 0.433252 0.033 Uiso 1 1 calc R U . . .
N6 N 0.68218(18) 1.0226(2) 0.4916(2) 0.0469(11) Uani 1 1 d . . . . .
C6 C 0.84177(16) 0.4484(3) 0.7333(2) 0.0247(8) Uani 1 1 d . . . . .
C21 C 0.82561(19) 0.3551(3) 0.4748(3) 0.0364(11) Uani 1 1 d . . . . .
H21A H 0.855688 0.343512 0.452042 0.055 Uiso 1 1 calc R U . . .
H21B H 0.786924 0.355205 0.441036 0.055 Uiso 1 1 calc R U . . .
H21C H 0.827059 0.307790 0.508689 0.055 Uiso 1 1 calc R U . . .
C3 C 0.93180(17) 0.6054(3) 0.7826(2) 0.0259(8) Uani 1 1 d . . . . .
C13 C 0.89123(18) 0.9060(3) 0.7330(2) 0.0306(9) Uani 1 1 d . . . . .
H13 H 0.859697 0.888723 0.694806 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7867(2) 0.9960(3) 0.5160(2) 0.0311(9) Uani 1 1 d . . . . .
C16 C 0.98188(19) 0.9568(3) 0.8447(2) 0.0353(10) Uani 1 1 d . . . . .
H16 H 1.012905 0.973978 0.883457 0.042 Uiso 1 1 calc R U . . .
C65 C 0.7322(2) 1.0942(3) 0.6849(3) 0.0391(11) Uani 1 1 d . . . . .
H65 H 0.761505 1.109260 0.663890 0.047 Uiso 1 1 calc R U . . .
C63 C 0.66064(17) 0.9909(2) 0.7011(2) 0.0237(8) Uani 1 1 d . . . . .
C35 C 0.71348(18) 0.8800(2) 0.52424(19) 0.0228(8) Uani 1 1 d . . . . .
C76 C 0.7228(2) 0.8885(3) 0.3513(2) 0.0339(10) Uani 1 1 d . . . . .
H76A H 0.705984 0.932478 0.315215 0.051 Uiso 1 1 calc R U . . .
H76B H 0.757159 0.914941 0.384346 0.051 Uiso 1 1 calc R U . . .
H76C H 0.693589 0.872424 0.374397 0.051 Uiso 1 1 calc R U . . .
C56 C 0.61134(17) 0.6700(3) 0.6643(2) 0.0231(8) Uani 1 1 d . . . . .
C36 C 0.65155(19) 0.8805(3) 0.5041(2) 0.0308(9) Uani 1 1 d . . . . .
C30 C 0.94037(16) 0.6986(3) 0.6031(2) 0.0250(8) Uani 1 1 d . . . . .
H30 H 0.915599 0.703724 0.631687 0.030 Uiso 1 1 calc R U . . .
C40 C 0.55427(18) 0.7988(3) 0.4638(2) 0.0295(9) Uani 1 1 d . . . . .
C32 C 1.02221(18) 0.7506(3) 0.5681(2) 0.0336(10) Uani 1 1 d . . . . .
H32 H 1.053249 0.792380 0.572061 0.040 Uiso 1 1 calc R U . . .
C4 C 0.96730(18) 0.5247(3) 0.8145(2) 0.0352(10) Uani 1 1 d . . . . .
H4A H 0.972228 0.484375 0.778666 0.053 Uiso 1 1 calc R U . . .
H4B H 0.947046 0.492289 0.842680 0.053 Uiso 1 1 calc R U . . .
H4C H 1.005801 0.544561 0.843016 0.053 Uiso 1 1 calc R U . . .
C31 C 0.98564(17) 0.7589(3) 0.6096(2) 0.0282(9) Uani 1 1 d . . . . .
H31 H 0.991890 0.806084 0.642406 0.034 Uiso 1 1 calc R U . . .
C62 C 0.54961(19) 0.5906(3) 0.7272(2) 0.0335(10) Uani 1 1 d . . . . .
H62 H 0.566019 0.628480 0.765380 0.040 Uiso 1 1 calc R U . . .
C68 C 0.64701(18) 1.0521(3) 0.7463(2) 0.0294(9) Uani 1 1 d . . . . .
H68 H 0.617796 1.037821 0.767693 0.035 Uiso 1 1 calc R U . . .
C14 C 0.90323(19) 0.9966(3) 0.7473(2) 0.0360(10) Uani 1 1 d . . . . .
H14 H 0.880265 1.041369 0.718347 0.043 Uiso 1 1 calc R U . . .
C39 C 0.61845(18) 0.8018(3) 0.5022(2) 0.0271(8) Uani 1 1 d . . . . .
C28 C 0.7210(2) 0.3302(3) 0.5360(2) 0.0348(10) Uani 1 1 d . . . . .
H28 H 0.751653 0.327972 0.577660 0.042 Uiso 1 1 calc R U . . .
C55 C 0.49832(18) 0.7909(3) 0.6831(3) 0.0377(11) Uani 1 1 d . . . . .
H55A H 0.500456 0.753762 0.723340 0.057 Uiso 1 1 calc R U . . .
H55B H 0.479761 0.756100 0.641811 0.057 Uiso 1 1 calc R U . . .
H55C H 0.475139 0.845247 0.684120 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7915(2) 1.0742(3) 0.4794(3) 0.0393(11) Uani 1 1 d . . . . .
H51 H 0.757491 1.106145 0.454575 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8742(2) 0.4005(3) 0.6988(2) 0.0362(10) Uani 1 1 d . . . . .
H11 H 0.888146 0.429777 0.665370 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6586(2) 0.4148(3) 0.4443(2) 0.0370(10) Uani 1 1 d . . . . .
H24 H 0.645545 0.471227 0.423273 0.044 Uiso 1 1 calc R U . . .
C70 C 0.6631(2) 0.6640(3) 0.3588(2) 0.0371(10) Uani 1 1 d . . . . .
H70A H 0.644948 0.712579 0.327193 0.056 Uiso 1 1 calc R U . . .
H70B H 0.637326 0.647588 0.386377 0.056 Uiso 1 1 calc R U . . .
H70C H 0.669269 0.611195 0.332952 0.056 Uiso 1 1 calc R U . . .
C57 C 0.56511(18) 0.6026(2) 0.6675(2) 0.0262(8) Uani 1 1 d . . . . .
C33 C 1.01315(18) 0.6814(3) 0.5211(2) 0.0338(10) Uani 1 1 d . . . . .
H33 H 1.038454 0.675299 0.493189 0.041 Uiso 1 1 calc R U . . .
C47 C 0.8371(2) 0.9493(3) 0.5487(2) 0.0359(10) Uani 1 1 d . . . . .
H47 H 0.834495 0.894799 0.572062 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8220(2) 0.4054(3) 0.7819(2) 0.0357(10) Uani 1 1 d . . . . .
H7 H 0.799369 0.437684 0.805265 0.043 Uiso 1 1 calc R U . . .
C72 C 0.8062(2) 0.5687(3) 0.3646(2) 0.0463(13) Uani 1 1 d . . . . .
H72A H 0.814772 0.525669 0.332430 0.069 Uiso 1 1 calc R U . . .
H72B H 0.778152 0.541667 0.385484 0.069 Uiso 1 1 calc R U . . .
H72C H 0.842435 0.583509 0.400100 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6921(2) 0.2515(3) 0.5082(3) 0.0413(12) Uani 1 1 d . . . . .
H27 H 0.702564 0.195649 0.531304 0.050 Uiso 1 1 calc R U . . .
C67 C 0.6766(2) 1.1335(3) 0.7594(2) 0.0364(10) Uani 1 1 d . . . . .
H67 H 0.667477 1.175498 0.789861 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8351(2) 0.3147(3) 0.7968(3) 0.0430(12) Uani 1 1 d . . . . .
H8 H 0.822332 0.285530 0.831163 0.052 Uiso 1 1 calc R U . . .
C48 C 0.8907(2) 0.9804(3) 0.5479(3) 0.0473(13) Uani 1 1 d . . . . .
H48 H 0.924759 0.947218 0.571191 0.057 Uiso 1 1 calc R U . . .
C74 C 0.8690(2) 0.7950(3) 0.4053(2) 0.0399(11) Uani 1 1 d . . . . .
H74A H 0.855353 0.846375 0.374585 0.060 Uiso 1 1 calc R U . . .
H74B H 0.884522 0.748110 0.381543 0.060 Uiso 1 1 calc R U . . .
H74C H 0.899879 0.815121 0.445553 0.060 Uiso 1 1 calc R U . . .
C66 C 0.7188(2) 1.1541(3) 0.7289(3) 0.0383(11) Uani 1 1 d . . . . .
H66 H 0.738882 1.210212 0.738225 0.046 Uiso 1 1 calc R U . . .
C15 C 0.94850(19) 1.0224(3) 0.8035(2) 0.0373(10) Uani 1 1 d . . . . .
H15 H 0.956443 1.084625 0.813613 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6487(2) 0.2541(3) 0.4480(3) 0.0476(13) Uani 1 1 d . . . . .
H26 H 0.630646 0.199578 0.427864 0.057 Uiso 1 1 calc R U . . .
C41 C 0.5160(2) 0.7519(3) 0.4908(3) 0.0397(11) Uani 1 1 d . . . . .
H41 H 0.530139 0.723759 0.534110 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8466(2) 1.1045(3) 0.4800(3) 0.0476(13) Uani 1 1 d . . . . .
H50 H 0.850046 1.158345 0.456259 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6309(2) 0.3359(4) 0.4161(3) 0.0504(14) Uani 1 1 d . . . . .
H25 H 0.599753 0.337902 0.374964 0.060 Uiso 1 1 calc R U . . .
C2S C 0.6689(2) 0.4074(3) 0.6763(3) 0.0536(14) Uani 1 1 d . . . . .
H2SA H 0.630942 0.402915 0.641397 0.080 Uiso 1 1 calc R U . . .
H2SB H 0.696172 0.363654 0.666545 0.080 Uiso 1 1 calc R U . . .
H2SC H 0.684553 0.468648 0.676191 0.080 Uiso 1 1 calc R U . . .
C61 C 0.5106(2) 0.5241(3) 0.7309(3) 0.0406(11) Uani 1 1 d . . . . .
H61 H 0.500089 0.515995 0.771733 0.049 Uiso 1 1 calc R U . . .
C58 C 0.5424(2) 0.5467(3) 0.6129(2) 0.0370(10) Uani 1 1 d . . . . .
H58 H 0.554286 0.552852 0.572789 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5338(2) 0.8327(4) 0.3995(3) 0.0552(15) Uani 1 1 d . . . . .
H45 H 0.559978 0.861821 0.379155 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8861(2) 0.3098(3) 0.7132(3) 0.0459(12) Uani 1 1 d . . . . .
H10 H 0.907931 0.276670 0.689242 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4863(2) 0.4686(3) 0.6752(3) 0.0409(11) Uani 1 1 d . . . . .
H60 H 0.459220 0.422722 0.677759 0.049 Uiso 1 1 calc R U . . .
C59 C 0.5017(2) 0.4804(3) 0.6167(3) 0.0465(12) Uani 1 1 d . . . . .
H59 H 0.484668 0.443325 0.578254 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8663(2) 0.2675(3) 0.7619(3) 0.0482(13) Uani 1 1 d . . . . .
H9 H 0.874475 0.205245 0.771451 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4565(2) 0.7459(4) 0.4546(3) 0.0509(13) Uani 1 1 d . . . . .
H42 H 0.430238 0.714508 0.473543 0.061 Uiso 1 1 calc R U . . .
C43 C 0.4363(2) 0.7856(4) 0.3913(3) 0.0573(16) Uani 1 1 d . . . . .
H43 H 0.395711 0.785243 0.367509 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4749(2) 0.8250(5) 0.3637(3) 0.0669(18) Uani 1 1 d . . . . .
H44 H 0.461511 0.848127 0.318558 0.080 Uiso 1 1 calc R U . . .
C49 C 0.8967(2) 1.0580(3) 0.5144(3) 0.0501(13) Uani 1 1 d . . . . .
H49 H 0.934249 1.079361 0.514702 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6363(2) 0.9729(3) 0.4865(3) 0.0469(13) Uani 1 1 d . . . . .
C1S C 0.6615(3) 0.3884(4) 0.7425(3) 0.0564(14) Uani 1 1 d . U . . .
N1S N 0.6578(3) 0.3717(4) 0.7953(4) 0.099(2) Uani 1 1 d . U . . .
C38 C 0.5772(2) 1.0195(4) 0.4734(4) 0.076(2) Uani 1 1 d . . . . .
H38A H 0.583084 1.082117 0.489585 0.114 Uiso 1 1 calc R U . . .
H38B H 0.553489 0.987384 0.497758 0.114 Uiso 1 1 calc R U . . .
H38C H 0.556894 1.019049 0.424426 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O7 2.363(2) . ?
Eu1 O3 2.353(2) . ?
Eu1 O1 2.362(2) . ?
Eu1 O5 2.357(2) . ?
Eu1 O2 2.438(2) . ?
Eu1 O8 2.389(2) . ?
Eu1 O4 2.397(3) . ?
Eu1 O6 2.433(3) . ?
Eu1 C35 3.267(4) . ?
O7 C52 1.264(4) . ?
O3 C18 1.258(4) . ?
O1 C1 1.261(4) . ?
O5 C35 1.276(4) . ?
O2 C5 1.254(4) . ?
O8 C56 1.258(4) . ?
O4 C22 1.255(4) . ?
O6 C39 1.252(4) . ?
N3 N4 1.399(4) . ?
N3 C29 1.412(5) . ?
N3 C18 1.374(4) . ?
N9 C75 1.520(5) . ?
N9 C73 1.519(5) . ?
N9 C71 1.515(5) . ?
N9 C69 1.516(5) . ?
N7 N8 1.402(4) . ?
N7 C52 1.360(4) . ?
N7 C63 1.409(5) . ?
N4 C20 1.309(5) . ?
N1 N2 1.396(4) . ?
N1 C12 1.420(5) . ?
N1 C1 1.376(5) . ?
N8 C54 1.315(5) . ?
N5 N6 1.404(5) . ?
N5 C46 1.403(5) . ?
N5 C35 1.356(5) . ?
N2 C3 1.310(5) . ?
C29 C34 1.384(5) . ?
C29 C30 1.392(5) . ?
C20 C19 1.442(5) . ?
C20 C21 1.502(5) . ?
C52 C53 1.425(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.506(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.387(5) . ?
C17 C16 1.378(6) . ?
C22 C19 1.414(5) . ?
C22 C23 1.488(5) . ?
C54 C53 1.438(5) . ?
C54 C55 1.482(5) . ?
C12 C13 1.378(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.506(6) . ?
C2 C5 1.403(5) . ?
C2 C1 1.429(5) . ?
C2 C3 1.436(5) . ?
C19 C18 1.421(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.505(6) . ?
C5 C6 1.497(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(6) . ?
C64 C63 1.385(5) . ?
C23 C28 1.387(5) . ?
C23 C24 1.375(6) . ?
C53 C56 1.410(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.375(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.509(6) . ?
N6 C37 1.299(6) . ?
C6 C11 1.386(6) . ?
C6 C7 1.377(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.500(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C46 C51 1.402(6) . ?
C46 C47 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.367(6) . ?
C63 C68 1.401(5) . ?
C35 C36 1.415(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C56 C57 1.503(5) . ?
C36 C39 1.401(6) . ?
C36 C37 1.435(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(5) . ?
C40 C39 1.505(6) . ?
C40 C41 1.385(6) . ?
C40 C45 1.362(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.393(6) . ?
C32 C33 1.379(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C31 H31 0.9500 . ?
C62 H62 0.9500 . ?
C62 C57 1.390(6) . ?
C62 C61 1.373(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.382(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C57 C58 1.370(6) . ?
C33 H33 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.364(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.361(7) . ?
C67 H67 0.9500 . ?
C67 C66 1.368(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.367(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C66 H66 0.9500 . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.382(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.380(7) . ?
C25 H25 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C1S 1.447(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.389(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(8) . ?
C60 H60 0.9500 . ?
C60 C59 1.365(7) . ?
C59 H59 0.9500 . ?
C9 H9 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(8) . ?
C44 H44 0.9500 . ?
C49 H49 0.9500 . ?
C37 C38 1.523(7) . ?
C1S N1S 1.140(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O7 Eu1 O2 115.20(9) . . ?
O7 Eu1 O8 72.54(8) . . ?
O7 Eu1 O4 147.70(8) . . ?
O7 Eu1 O6 78.42(9) . . ?
O7 Eu1 C35 66.55(9) . . ?
O3 Eu1 O7 137.96(8) . . ?
O3 Eu1 O1 73.86(8) . . ?
O3 Eu1 O5 73.28(8) . . ?
O3 Eu1 O2 77.54(8) . . ?
O3 Eu1 O8 146.28(8) . . ?
O3 Eu1 O4 72.79(8) . . ?
O3 Eu1 O6 120.59(9) . . ?
O3 Eu1 C35 91.42(9) . . ?
O1 Eu1 O7 72.74(8) . . ?
O1 Eu1 O2 72.79(9) . . ?
O1 Eu1 O8 114.54(9) . . ?
O1 Eu1 O4 137.67(8) . . ?
O1 Eu1 O6 146.16(9) . . ?
O1 Eu1 C35 94.23(9) . . ?
O5 Eu1 O7 79.37(9) . . ?
O5 Eu1 O1 85.56(9) . . ?
O5 Eu1 O2 147.53(9) . . ?
O5 Eu1 O8 137.54(9) . . ?
O5 Eu1 O4 108.67(9) . . ?
O5 Eu1 O6 71.88(9) . . ?
O5 Eu1 C35 18.53(9) . . ?
O2 Eu1 C35 164.78(9) . . ?
O8 Eu1 O2 74.58(8) . . ?
O8 Eu1 O4 81.98(9) . . ?
O8 Eu1 O6 71.76(9) . . ?
O8 Eu1 C35 119.05(9) . . ?
O4 Eu1 O2 75.17(9) . . ?
O4 Eu1 O6 74.90(9) . . ?
O4 Eu1 C35 111.85(9) . . ?
O6 Eu1 O2 137.36(9) . . ?
O6 Eu1 C35 57.53(9) . . ?
C52 O7 Eu1 128.1(2) . . ?
C18 O3 Eu1 130.0(2) . . ?
C1 O1 Eu1 126.9(2) . . ?
C35 O5 Eu1 125.5(2) . . ?
C5 O2 Eu1 132.0(2) . . ?
C56 O8 Eu1 135.6(2) . . ?
C22 O4 Eu1 134.9(2) . . ?
C39 O6 Eu1 133.7(3) . . ?
N4 N3 C29 119.4(3) . . ?
C18 N3 N4 111.6(3) . . ?
C18 N3 C29 128.2(3) . . ?
C73 N9 C75 111.9(3) . . ?
C71 N9 C75 105.7(3) . . ?
C71 N9 C73 111.4(3) . . ?
C71 N9 C69 111.3(3) . . ?
C69 N9 C75 111.3(3) . . ?
C69 N9 C73 105.4(3) . . ?
N8 N7 C63 119.1(3) . . ?
C52 N7 N8 112.3(3) . . ?
C52 N7 C63 128.3(3) . . ?
C20 N4 N3 106.1(3) . . ?
N2 N1 C12 118.7(3) . . ?
C1 N1 N2 112.2(3) . . ?
C1 N1 C12 128.4(3) . . ?
C54 N8 N7 105.6(3) . . ?
C46 N5 N6 119.9(3) . . ?
C35 N5 N6 110.9(3) . . ?
C35 N5 C46 129.0(4) . . ?
C3 N2 N1 105.8(3) . . ?
C34 C29 N3 119.4(3) . . ?
C34 C29 C30 120.1(4) . . ?
C30 C29 N3 120.5(3) . . ?
N4 C20 C19 111.7(3) . . ?
N4 C20 C21 118.0(3) . . ?
C19 C20 C21 130.1(3) . . ?
O7 C52 N7 123.6(3) . . ?
O7 C52 C53 130.9(3) . . ?
N7 C52 C53 105.5(3) . . ?
N9 C75 H75A 108.3 . . ?
N9 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C76 C75 N9 116.0(3) . . ?
C76 C75 H75A 108.3 . . ?
C76 C75 H75B 108.3 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C12 119.8(4) . . ?
O4 C22 C19 122.3(3) . . ?
O4 C22 C23 118.1(3) . . ?
C19 C22 C23 119.6(3) . . ?
N8 C54 C53 111.4(3) . . ?
N8 C54 C55 118.4(3) . . ?
C53 C54 C55 130.2(4) . . ?
C17 C12 N1 118.4(4) . . ?
C13 C12 N1 121.8(3) . . ?
C13 C12 C17 119.8(4) . . ?
N9 C73 H73A 108.3 . . ?
N9 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C74 C73 N9 116.1(3) . . ?
C74 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
C5 C2 C1 122.4(3) . . ?
C5 C2 C3 132.3(3) . . ?
C1 C2 C3 105.0(3) . . ?
C22 C19 C20 132.6(3) . . ?
C22 C19 C18 122.0(3) . . ?
C18 C19 C20 104.8(3) . . ?
N9 C71 H71A 108.2 . . ?
N9 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N9 116.3(3) . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
O3 C18 N3 123.0(3) . . ?
O3 C18 C19 131.1(3) . . ?
N3 C18 C19 105.8(3) . . ?
O2 C5 C2 122.8(3) . . ?
O2 C5 C6 117.4(3) . . ?
C2 C5 C6 119.9(3) . . ?
C65 C64 H64 120.4 . . ?
C65 C64 C63 119.2(4) . . ?
C63 C64 H64 120.4 . . ?
C28 C23 C22 121.7(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C28 119.5(4) . . ?
C52 C53 C54 105.1(3) . . ?
C56 C53 C52 122.2(3) . . ?
C56 C53 C54 132.7(3) . . ?
O1 C1 N1 123.2(3) . . ?
O1 C1 C2 131.6(3) . . ?
N1 C1 C2 105.1(3) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
N9 C69 H69A 108.3 . . ?
N9 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 N9 116.1(3) . . ?
C70 C69 H69A 108.3 . . ?
C70 C69 H69B 108.3 . . ?
C37 N6 N5 106.1(4) . . ?
C11 C6 C5 120.8(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C11 119.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C3 C2 111.9(3) . . ?
N2 C3 C4 117.8(4) . . ?
C2 C3 C4 130.2(4) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C51 C46 N5 118.7(4) . . ?
C47 C46 N5 122.7(4) . . ?
C47 C46 C51 118.4(4) . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 H65 119.5 . . ?
C64 C63 N7 120.7(3) . . ?
C64 C63 C68 119.9(4) . . ?
C68 C63 N7 119.4(3) . . ?
O5 C35 Eu1 35.95(16) . . ?
O5 C35 N5 123.1(4) . . ?
O5 C35 C36 130.2(3) . . ?
N5 C35 Eu1 150.4(3) . . ?
N5 C35 C36 106.7(3) . . ?
C36 C35 Eu1 98.1(2) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O8 C56 C53 121.8(3) . . ?
O8 C56 C57 115.5(3) . . ?
C53 C56 C57 122.7(3) . . ?
C35 C36 C37 104.2(4) . . ?
C39 C36 C35 122.5(4) . . ?
C39 C36 C37 133.2(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C41 C40 C39 119.8(4) . . ?
C45 C40 C39 121.2(4) . . ?
C45 C40 C41 118.7(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C57 120.0(4) . . ?
C63 C68 H68 120.4 . . ?
C67 C68 C63 119.2(4) . . ?
C67 C68 H68 120.4 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
O6 C39 C36 122.0(4) . . ?
O6 C39 C40 116.7(4) . . ?
C36 C39 C40 121.3(4) . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.7(4) . . ?
C27 C28 H28 120.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.2(5) . . ?
C50 C51 H51 120.4 . . ?
C6 C11 H11 120.1 . . ?
C6 C11 C10 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C62 C57 C56 120.7(4) . . ?
C58 C57 C56 119.0(4) . . ?
C58 C57 C62 119.9(4) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C68 C67 H67 119.7 . . ?
C66 C67 C68 120.5(4) . . ?
C66 C67 H67 119.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(5) . . ?
C49 C48 H48 119.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C65 C66 C67 120.2(4) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
C62 C61 H61 119.8 . . ?
C62 C61 C60 120.3(5) . . ?
C60 C61 H61 119.8 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(5) . . ?
C59 C58 H58 120.2 . . ?
C40 C45 H45 119.9 . . ?
C40 C45 C44 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C61 C60 H60 120.2 . . ?
C59 C60 C61 119.5(4) . . ?
C59 C60 H60 120.2 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(5) . . ?
C60 C59 H59 119.7 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.1(5) . . ?
C44 C43 H43 120.4 . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.6(5) . . ?
C43 C44 H44 119.2 . . ?
C48 C49 C50 118.3(5) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
N6 C37 C36 111.9(4) . . ?
N6 C37 C38 118.4(4) . . ?
C36 C37 C38 129.1(4) . . ?
N1S C1S C2S 177.4(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O7 C52 N7 -159.8(3) . . . . ?
Eu1 O7 C52 C53 22.4(6) . . . . ?
Eu1 O3 C18 N3 -169.6(2) . . . . ?
Eu1 O3 C18 C19 14.2(6) . . . . ?
Eu1 O1 C1 N1 160.1(2) . . . . ?
Eu1 O1 C1 C2 -23.7(5) . . . . ?
Eu1 O5 C35 N5 150.3(3) . . . . ?
Eu1 O5 C35 C36 -31.7(6) . . . . ?
Eu1 O2 C5 C2 27.9(5) . . . . ?
Eu1 O2 C5 C6 -153.3(3) . . . . ?
Eu1 O8 C56 C53 -22.0(6) . . . . ?
Eu1 O8 C56 C57 159.1(3) . . . . ?
Eu1 O4 C22 C19 -26.2(5) . . . . ?
Eu1 O4 C22 C23 156.6(3) . . . . ?
Eu1 O6 C39 C36 15.3(6) . . . . ?
Eu1 O6 C39 C40 -167.5(2) . . . . ?
Eu1 C35 C36 C39 -22.5(4) . . . . ?
Eu1 C35 C36 C37 159.3(3) . . . . ?
O7 C52 C53 C54 -179.3(4) . . . . ?
O7 C52 C53 C56 1.5(7) . . . . ?
O5 C35 C36 C39 -4.4(7) . . . . ?
O5 C35 C36 C37 177.5(4) . . . . ?
O2 C5 C6 C11 108.3(4) . . . . ?
O2 C5 C6 C7 -71.7(5) . . . . ?
O8 C56 C57 C62 115.8(4) . . . . ?
O8 C56 C57 C58 -57.8(5) . . . . ?
O4 C22 C19 C20 -167.4(4) . . . . ?
O4 C22 C19 C18 2.2(6) . . . . ?
O4 C22 C23 C28 -122.5(4) . . . . ?
O4 C22 C23 C24 58.3(5) . . . . ?
N3 N4 C20 C19 0.3(4) . . . . ?
N3 N4 C20 C21 176.4(3) . . . . ?
N3 C29 C34 C33 -179.9(4) . . . . ?
N3 C29 C30 C31 -179.9(4) . . . . ?
N7 N8 C54 C53 1.7(5) . . . . ?
N7 N8 C54 C55 -177.2(4) . . . . ?
N7 C52 C53 C54 2.5(4) . . . . ?
N7 C52 C53 C56 -176.7(4) . . . . ?
N7 C63 C68 C67 -179.5(4) . . . . ?
N4 N3 C29 C34 21.3(5) . . . . ?
N4 N3 C29 C30 -157.2(3) . . . . ?
N4 N3 C18 O3 -175.3(3) . . . . ?
N4 N3 C18 C19 1.7(4) . . . . ?
N4 C20 C19 C22 171.6(4) . . . . ?
N4 C20 C19 C18 0.7(4) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
N1 N2 C3 C4 -177.8(3) . . . . ?
N1 C12 C13 C14 178.8(4) . . . . ?
N8 N7 C52 O7 -180.0(3) . . . . ?
N8 N7 C52 C53 -1.7(4) . . . . ?
N8 N7 C63 C64 -152.7(4) . . . . ?
N8 N7 C63 C68 27.3(5) . . . . ?
N8 C54 C53 C52 -2.7(5) . . . . ?
N8 C54 C53 C56 176.4(4) . . . . ?
N5 N6 C37 C36 -0.4(6) . . . . ?
N5 N6 C37 C38 171.4(5) . . . . ?
N5 C46 C51 C50 -178.3(4) . . . . ?
N5 C46 C47 C48 177.6(4) . . . . ?
N5 C35 C36 C39 173.9(4) . . . . ?
N5 C35 C36 C37 -4.3(5) . . . . ?
N2 N1 C12 C17 -15.8(5) . . . . ?
N2 N1 C12 C13 165.8(4) . . . . ?
N2 N1 C1 O1 175.9(3) . . . . ?
N2 N1 C1 C2 -1.1(4) . . . . ?
C29 N3 N4 C20 -172.2(3) . . . . ?
C29 N3 C18 O3 -5.4(6) . . . . ?
C29 N3 C18 C19 171.6(3) . . . . ?
C29 C34 C33 C32 0.2(6) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C20 C19 C18 O3 175.3(4) . . . . ?
C20 C19 C18 N3 -1.4(4) . . . . ?
C52 N7 N8 C54 0.0(4) . . . . ?
C52 N7 C63 C64 33.9(6) . . . . ?
C52 N7 C63 C68 -146.1(4) . . . . ?
C52 C53 C56 O8 -2.8(6) . . . . ?
C52 C53 C56 C57 176.1(4) . . . . ?
C75 N9 C73 C74 -57.1(5) . . . . ?
C75 N9 C71 C72 179.7(4) . . . . ?
C75 N9 C69 C70 57.7(4) . . . . ?
C17 C12 C13 C14 0.4(6) . . . . ?
C17 C16 C15 C14 0.2(7) . . . . ?
C22 C19 C18 O3 3.2(6) . . . . ?
C22 C19 C18 N3 -173.5(3) . . . . ?
C22 C23 C28 C27 -175.8(4) . . . . ?
C22 C23 C24 C25 174.3(4) . . . . ?
C54 C53 C56 O8 178.2(4) . . . . ?
C54 C53 C56 C57 -2.9(7) . . . . ?
C12 N1 N2 C3 171.8(3) . . . . ?
C12 N1 C1 O1 5.9(6) . . . . ?
C12 N1 C1 C2 -171.1(3) . . . . ?
C12 C17 C16 C15 -0.9(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C73 N9 C75 C76 -58.0(4) . . . . ?
C73 N9 C71 C72 57.9(5) . . . . ?
C73 N9 C69 C70 179.2(4) . . . . ?
C2 C5 C6 C11 -72.9(5) . . . . ?
C2 C5 C6 C7 107.1(4) . . . . ?
C19 C22 C23 C28 60.2(5) . . . . ?
C19 C22 C23 C24 -119.0(4) . . . . ?
C71 N9 C75 C76 -179.5(4) . . . . ?
C71 N9 C73 C74 61.0(5) . . . . ?
C71 N9 C69 C70 -59.9(5) . . . . ?
C18 N3 N4 C20 -1.3(4) . . . . ?
C18 N3 C29 C34 -148.0(4) . . . . ?
C18 N3 C29 C30 33.6(6) . . . . ?
C5 C2 C1 O1 -1.3(6) . . . . ?
C5 C2 C1 N1 175.4(3) . . . . ?
C5 C2 C3 N2 -174.2(4) . . . . ?
C5 C2 C3 C4 3.2(7) . . . . ?
C5 C6 C11 C10 -179.6(4) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
C64 C65 C66 C67 -0.2(8) . . . . ?
C64 C63 C68 C67 0.5(6) . . . . ?
C23 C22 C19 C20 9.8(6) . . . . ?
C23 C22 C19 C18 179.4(3) . . . . ?
C23 C28 C27 C26 0.9(7) . . . . ?
C23 C24 C25 C26 2.2(8) . . . . ?
C53 C56 C57 C62 -63.1(6) . . . . ?
C53 C56 C57 C58 123.3(4) . . . . ?
C1 N1 N2 C3 0.8(4) . . . . ?
C1 N1 C12 C17 153.6(4) . . . . ?
C1 N1 C12 C13 -24.8(6) . . . . ?
C1 C2 C5 O2 -0.3(6) . . . . ?
C1 C2 C5 C6 -179.0(3) . . . . ?
C1 C2 C3 N2 -0.6(4) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
C34 C29 C30 C31 1.7(6) . . . . ?
C69 N9 C75 C76 59.6(4) . . . . ?
C69 N9 C73 C74 -178.2(4) . . . . ?
C69 N9 C71 C72 -59.4(5) . . . . ?
N6 N5 C46 C51 -17.6(6) . . . . ?
N6 N5 C46 C47 167.4(4) . . . . ?
N6 N5 C35 Eu1 -141.2(5) . . . . ?
N6 N5 C35 O5 -177.3(4) . . . . ?
N6 N5 C35 C36 4.3(5) . . . . ?
C6 C11 C10 C9 -0.6(7) . . . . ?
C6 C7 C8 C9 -1.7(7) . . . . ?
C21 C20 C19 C22 -3.9(7) . . . . ?
C21 C20 C19 C18 -174.8(4) . . . . ?
C3 C2 C5 O2 172.3(4) . . . . ?
C3 C2 C5 C6 -6.4(6) . . . . ?
C3 C2 C1 O1 -175.6(4) . . . . ?
C3 C2 C1 N1 1.0(4) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C46 N5 N6 C37 172.3(4) . . . . ?
C46 N5 C35 Eu1 44.6(8) . . . . ?
C46 N5 C35 O5 8.5(7) . . . . ?
C46 N5 C35 C36 -169.9(4) . . . . ?
C46 C51 C50 C49 1.6(8) . . . . ?
C46 C47 C48 C49 -0.6(8) . . . . ?
C16 C17 C12 N1 -178.0(4) . . . . ?
C16 C17 C12 C13 0.5(6) . . . . ?
C65 C64 C63 N7 179.4(4) . . . . ?
C65 C64 C63 C68 -0.6(6) . . . . ?
C63 N7 N8 C54 -174.4(3) . . . . ?
C63 N7 C52 O7 -6.2(6) . . . . ?
C63 N7 C52 C53 172.1(4) . . . . ?
C63 C64 C65 C66 0.4(7) . . . . ?
C63 C68 C67 C66 -0.2(7) . . . . ?
C35 N5 N6 C37 -2.5(6) . . . . ?
C35 N5 C46 C51 156.2(4) . . . . ?
C35 N5 C46 C47 -18.8(7) . . . . ?
C35 C36 C39 O6 13.5(6) . . . . ?
C35 C36 C39 C40 -163.7(4) . . . . ?
C35 C36 C37 N6 2.9(6) . . . . ?
C35 C36 C37 C38 -167.8(6) . . . . ?
C56 C57 C58 C59 176.5(4) . . . . ?
C30 C29 C34 C33 -1.5(6) . . . . ?
C40 C41 C42 C43 1.0(8) . . . . ?
C40 C45 C44 C43 1.2(10) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C62 C57 C58 C59 2.9(7) . . . . ?
C62 C61 C60 C59 0.2(8) . . . . ?
C68 C67 C66 C65 0.1(7) . . . . ?
C39 C36 C37 N6 -174.9(5) . . . . ?
C39 C36 C37 C38 14.3(10) . . . . ?
C39 C40 C41 C42 -177.8(4) . . . . ?
C39 C40 C45 C44 176.6(5) . . . . ?
C28 C23 C24 C25 -5.0(7) . . . . ?
C28 C27 C26 C25 -3.8(8) . . . . ?
C55 C54 C53 C52 176.1(4) . . . . ?
C55 C54 C53 C56 -4.8(8) . . . . ?
C51 C46 C47 C48 2.6(7) . . . . ?
C51 C50 C49 C48 0.4(8) . . . . ?
C11 C6 C7 C8 0.8(7) . . . . ?
C11 C10 C9 C8 -0.3(8) . . . . ?
C24 C23 C28 C27 3.4(7) . . . . ?
C57 C62 C61 C60 -0.1(7) . . . . ?
C57 C58 C59 C60 -2.8(8) . . . . ?
C33 C32 C31 C30 -0.6(6) . . . . ?
C47 C46 C51 C50 -3.1(7) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C7 C6 C11 C10 0.4(7) . . . . ?
C7 C8 C9 C10 1.4(8) . . . . ?
C27 C26 C25 C24 2.2(8) . . . . ?
C41 C40 C39 O6 41.4(6) . . . . ?
C41 C40 C39 C36 -141.4(4) . . . . ?
C41 C40 C45 C44 3.8(8) . . . . ?
C41 C42 C43 C44 4.0(9) . . . . ?
C61 C62 C57 C56 -175.0(4) . . . . ?
C61 C62 C57 C58 -1.5(7) . . . . ?
C61 C60 C59 C58 1.2(8) . . . . ?
C45 C40 C39 O6 -131.4(5) . . . . ?
C45 C40 C39 C36 45.9(6) . . . . ?
C45 C40 C41 C42 -4.9(7) . . . . ?
C42 C43 C44 C45 -5.1(11) . . . . ?
C37 C36 C39 O6 -169.0(5) . . . . ?
C37 C36 C39 C40 13.9(8) . . . . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2374230'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H52 N8 O8 Sm, C8 H20 N, C2 H3 N'
_chemical_formula_sum            'C78 H75 N10 O8 Sm'
_chemical_formula_weight         1430.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.9119(19)
_cell_length_b                   14.8147(11)
_cell_length_c                   20.5360(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.131(2)
_cell_angle_gamma                90
_cell_volume                     6952.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.951
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2132 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.9153.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12971
_reflns_number_total             17353
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         17353
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.6932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0996
_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. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
3.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C69(H69A,H69B), C75(H75A,H75B), C73(H73A,H73B)
3.b Aromatic/amide H refined with riding coordinates:
 C68(H68), C13(H13), C64(H64), C45(H45), C14(H14), C47(H47), C11(H11),
 C67(H67), C65(H65), C51(H51), C49(H49), C17(H17), C58(H58), C44(H44), C50(H50),
  C24(H24), C48(H48), C7(H7), C59(H59), C62(H62), C8(H8), C16(H16), C30(H30),
 C66(H66), C34(H34), C15(H15), C28(H28), C43(H43), C9(H9), C31(H31), C41(H41),
 C26(H26), C60(H60), C25(H25), C27(H27), C61(H61), C42(H42), C10(H10), C33(H33),
  C32(H32)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C38(H38A,H38B,
 H38C), C55(H55A,H55B,H55C), C74(H74A,H74B,H74C), C70(H70A,H70B,H70C), C2S(H2SA,
 H2SB,H2SC), C21(H21A,H21B,H21C)
;
_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
Sm1 Sm 0.73346(2) 0.30754(2) 0.61249(2) 0.01455(5) Uani 1 1 d . . . . .
O1 O 0.70043(9) 0.18589(14) 0.66693(10) 0.0199(4) Uani 1 1 d . . . . .
O7 O 0.81619(9) 0.25148(13) 0.69790(10) 0.0188(4) Uani 1 1 d . . . . .
O2 O 0.65592(9) 0.36290(14) 0.65412(11) 0.0214(5) Uani 1 1 d . . . . .
O3 O 0.74792(9) 0.18485(13) 0.54511(11) 0.0219(5) Uani 1 1 d . . . . .
O6 O 0.70909(9) 0.43923(14) 0.54067(11) 0.0225(5) Uani 1 1 d . . . . .
O5 O 0.81606(9) 0.34423(13) 0.57705(10) 0.0186(4) Uani 1 1 d . . . . .
O8 O 0.77651(9) 0.43395(14) 0.68703(11) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.64015(9) 0.27047(14) 0.52961(11) 0.0228(5) Uani 1 1 d . . . . .
N5 N 0.88445(11) 0.43293(16) 0.54694(13) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.62970(11) 0.09166(16) 0.68719(13) 0.0203(5) Uani 1 1 d . . . . .
N6 N 0.88753(12) 0.51727(17) 0.51736(13) 0.0235(6) Uani 1 1 d . . . . .
N9 N 0.76560(12) 0.27249(18) 0.36947(13) 0.0235(6) Uani 1 1 d . . . . .
N7 N 0.91408(11) 0.25309(18) 0.76228(13) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.57326(11) 0.09646(18) 0.69252(14) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.72905(12) 0.03510(17) 0.51277(14) 0.0282(6) Uani 1 1 d . . . . .
N8 N 0.95676(11) 0.31495(19) 0.79581(14) 0.0259(6) Uani 1 1 d . . . . .
C46 C 0.93098(13) 0.3702(2) 0.55456(15) 0.0209(6) Uani 1 1 d . . . . .
C3 C 0.55822(13) 0.1818(2) 0.68392(16) 0.0216(6) Uani 1 1 d . . . . .
C36 C 0.79791(13) 0.49810(19) 0.53277(15) 0.0193(6) Uani 1 1 d . . . . .
N4 N 0.68077(14) -0.0226(2) 0.49192(18) 0.0402(8) Uani 1 1 d . . . . .
C39 C 0.73754(13) 0.5044(2) 0.52739(15) 0.0197(6) Uani 1 1 d . . . . .
C37 C 0.83670(14) 0.5551(2) 0.50972(16) 0.0239(7) Uani 1 1 d . . . . .
C71 C 0.74121(15) 0.1957(2) 0.32064(16) 0.0257(7) Uani 1 1 d . . . . .
H71A H 0.707000 0.218544 0.284326 0.031 Uiso 1 1 calc R U . . .
H71B H 0.771253 0.177696 0.298739 0.031 Uiso 1 1 calc R U . . .
C53 C 0.87263(13) 0.3883(2) 0.74040(16) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.65055(13) 0.1733(2) 0.67421(14) 0.0187(6) Uani 1 1 d . . . . .
C63 C 0.92535(14) 0.1588(2) 0.77434(16) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.60469(13) 0.2361(2) 0.67335(15) 0.0204(6) Uani 1 1 d . . . . .
C68 C 0.97124(15) 0.1334(2) 0.83039(17) 0.0298(8) Uani 1 1 d . . . . .
H68 H 0.995094 0.178054 0.858557 0.036 Uiso 1 1 calc R U . . .
C52 C 0.86210(13) 0.2940(2) 0.72917(15) 0.0189(6) Uani 1 1 d . . . . .
C5 C 0.61093(14) 0.3296(2) 0.66456(15) 0.0213(6) Uani 1 1 d . . . . .
C57 C 0.84261(14) 0.5516(2) 0.73342(17) 0.0249(7) Uani 1 1 d . . . . .
C13 C 0.70322(15) -0.0122(2) 0.66945(17) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.711926 0.028998 0.638357 0.033 Uiso 1 1 calc R U . . .
C56 C 0.82838(14) 0.4538(2) 0.71871(15) 0.0216(6) Uani 1 1 d . . . . .
C35 C 0.83072(13) 0.4175(2) 0.55535(14) 0.0176(6) Uani 1 1 d . . . . .
C12 C 0.66097(13) 0.0089(2) 0.70090(16) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.56466(14) 0.3967(2) 0.66776(16) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.49781(14) 0.2077(2) 0.6829(2) 0.0342(8) Uani 1 1 d . . . . .
H4A H 0.474432 0.153063 0.681892 0.051 Uiso 1 1 calc R U . . .
H4B H 0.479882 0.244135 0.642293 0.051 Uiso 1 1 calc R U . . .
H4C H 0.499348 0.242789 0.723820 0.051 Uiso 1 1 calc R U . . .
C64 C 0.89153(14) 0.0943(2) 0.73256(17) 0.0287(7) Uani 1 1 d . . . . .
H64 H 0.860369 0.111775 0.693964 0.034 Uiso 1 1 calc R U . . .
C45 C 0.72120(15) 0.6708(2) 0.53624(19) 0.0297(8) Uani 1 1 d . . . . .
H45 H 0.751816 0.672556 0.578016 0.036 Uiso 1 1 calc R U . . .
C40 C 0.70526(14) 0.5895(2) 0.50243(16) 0.0233(7) Uani 1 1 d . . . . .
C23 C 0.55334(14) 0.2019(2) 0.46362(17) 0.0280(7) Uani 1 1 d . . . . .
C14 C 0.73256(16) -0.0933(2) 0.6834(2) 0.0344(8) Uani 1 1 d . . . . .
H14 H 0.761855 -0.107489 0.662273 0.041 Uiso 1 1 calc R U . . .
C47 C 0.93974(13) 0.3018(2) 0.60263(16) 0.0236(6) Uani 1 1 d . . . . .
H47 H 0.914804 0.296307 0.630877 0.028 Uiso 1 1 calc R U . . .
C11 C 0.54882(15) 0.4078(2) 0.72724(18) 0.0310(8) Uani 1 1 d . . . . .
H11 H 0.564772 0.369134 0.765055 0.037 Uiso 1 1 calc R U . . .
C69 C 0.81879(15) 0.2433(2) 0.42703(16) 0.0289(7) Uani 1 1 d . . . . .
H69A H 0.833246 0.296033 0.456854 0.035 Uiso 1 1 calc R U . . .
H69B H 0.806214 0.197153 0.454660 0.035 Uiso 1 1 calc R U . . .
C54 C 0.93260(14) 0.3946(2) 0.78264(16) 0.0256(7) Uani 1 1 d . . . . .
C67 C 0.98194(15) 0.0436(2) 0.84490(19) 0.0347(8) Uani 1 1 d . . . . .
H67 H 1.012800 0.026491 0.883906 0.042 Uiso 1 1 calc R U . . .
C65 C 0.90333(16) 0.0033(2) 0.74727(19) 0.0365(9) Uani 1 1 d . . . . .
H65 H 0.880198 -0.041358 0.718423 0.044 Uiso 1 1 calc R U . . .
C29 C 0.78554(16) 0.0034(2) 0.51499(17) 0.0286(7) Uani 1 1 d . . . . .
C75 C 0.72161(15) 0.3050(2) 0.40469(16) 0.0276(7) Uani 1 1 d . . . . .
H75A H 0.714349 0.255180 0.433292 0.033 Uiso 1 1 calc R U . . .
H75B H 0.739568 0.355219 0.435594 0.033 Uiso 1 1 calc R U . . .
C51 C 0.96773(14) 0.3792(2) 0.51377(17) 0.0268(7) Uani 1 1 d . . . . .
H51 H 0.961738 0.426515 0.481176 0.032 Uiso 1 1 calc R U . . .
C73 C 0.78076(16) 0.3467(2) 0.32615(16) 0.0293(8) Uani 1 1 d . . . . .
H73A H 0.808930 0.321962 0.303820 0.035 Uiso 1 1 calc R U . . .
H73B H 0.744766 0.363095 0.289723 0.035 Uiso 1 1 calc R U . . .
C18 C 0.71215(15) 0.1208(2) 0.52384(15) 0.0231(7) Uani 1 1 d . . . . .
C22 C 0.61723(14) 0.1985(2) 0.50190(16) 0.0238(7) Uani 1 1 d . . . . .
C49 C 1.02207(15) 0.2499(2) 0.56781(19) 0.0336(8) Uani 1 1 d . . . . .
H49 H 1.053138 0.208172 0.572069 0.040 Uiso 1 1 calc R U . . .
C19 C 0.65028(15) 0.1192(2) 0.50413(17) 0.0274(7) Uani 1 1 d . . . . .
C17 C 0.64787(14) -0.0519(2) 0.74619(17) 0.0261(7) Uani 1 1 d . . . . .
H17 H 0.618949 -0.037809 0.767908 0.031 Uiso 1 1 calc R U . . .
C58 C 0.87501(16) 0.5993(2) 0.69860(19) 0.0365(9) Uani 1 1 d . . . . .
H58 H 0.888633 0.569652 0.665157 0.044 Uiso 1 1 calc R U . . .
C72 C 0.72271(17) 0.1132(2) 0.35130(19) 0.0366(9) Uani 1 1 d . . . . .
H72A H 0.704236 0.070261 0.315076 0.055 Uiso 1 1 calc R U . . .
H72B H 0.694729 0.130391 0.375685 0.055 Uiso 1 1 calc R U . . .
H72C H 0.757090 0.085156 0.383189 0.055 Uiso 1 1 calc R U . . .
C44 C 0.69234(17) 0.7495(2) 0.5089(2) 0.0387(9) Uani 1 1 d . . . . .
H44 H 0.702619 0.804998 0.532580 0.046 Uiso 1 1 calc R U . . .
C50 C 1.01328(15) 0.3185(3) 0.52105(17) 0.0327(8) Uani 1 1 d . . . . .
H50 H 1.038668 0.324543 0.493383 0.039 Uiso 1 1 calc R U . . .
C24 C 0.51537(16) 0.2495(3) 0.49084(19) 0.0351(8) Uani 1 1 d . . . . .
H24 H 0.529916 0.277744 0.534094 0.042 Uiso 1 1 calc R U . . .
C76 C 0.66333(16) 0.3368(2) 0.35864(18) 0.0342(8) Uani 1 1 d . . . . .
H76A H 0.644795 0.287847 0.327666 0.051 Uiso 1 1 calc R U . . .
H76B H 0.669402 0.388827 0.332050 0.051 Uiso 1 1 calc R U . . .
H76C H 0.637993 0.354276 0.386316 0.051 Uiso 1 1 calc R U . . .
C48 C 0.98549(15) 0.2414(2) 0.60890(18) 0.0289(7) Uani 1 1 d . . . . .
H48 H 0.991762 0.194048 0.641470 0.035 Uiso 1 1 calc R U . . .
C7 C 0.54168(16) 0.4532(2) 0.61332(18) 0.0327(8) Uani 1 1 d . . . . .
H7 H 0.553259 0.447145 0.573082 0.039 Uiso 1 1 calc R U . . .
C59 C 0.88747(18) 0.6899(3) 0.7125(2) 0.0458(10) Uani 1 1 d . . . . .
H59 H 0.909477 0.722510 0.688636 0.055 Uiso 1 1 calc R U . . .
C62 C 0.82300(15) 0.5950(2) 0.78179(19) 0.0327(8) Uani 1 1 d . . . . .
H62 H 0.800699 0.562932 0.805571 0.039 Uiso 1 1 calc R U . . .
C8 C 0.50125(17) 0.5194(3) 0.6173(2) 0.0402(9) Uani 1 1 d . . . . .
H8 H 0.484343 0.557370 0.579299 0.048 Uiso 1 1 calc R U . . .
C38 C 0.82602(16) 0.6452(2) 0.4752(2) 0.0355(9) Uani 1 1 d . . . . .
H38A H 0.827765 0.692382 0.509182 0.053 Uiso 1 1 calc R U . . .
H38B H 0.787287 0.645531 0.441430 0.053 Uiso 1 1 calc R U . . .
H38C H 0.856025 0.656616 0.452404 0.053 Uiso 1 1 calc R U . . .
C55 C 0.96759(15) 0.4748(2) 0.81473(19) 0.0351(8) Uani 1 1 d . . . . .
H55A H 0.972643 0.515170 0.779105 0.053 Uiso 1 1 calc R U . . .
H55B H 1.006025 0.454967 0.843534 0.053 Uiso 1 1 calc R U . . .
H55C H 0.947109 0.506856 0.842663 0.053 Uiso 1 1 calc R U . . .
C16 C 0.67778(15) -0.1331(2) 0.75893(18) 0.0323(8) Uani 1 1 d . . . . .
H16 H 0.669164 -0.175096 0.789628 0.039 Uiso 1 1 calc R U . . .
C30 C 0.83526(16) 0.0502(2) 0.54844(18) 0.0344(8) Uani 1 1 d . . . . .
H30 H 0.832425 0.104195 0.572192 0.041 Uiso 1 1 calc R U . . .
C66 C 0.94849(16) -0.0225(2) 0.80362(19) 0.0360(9) Uani 1 1 d . . . . .
H66 H 0.956432 -0.084572 0.813812 0.043 Uiso 1 1 calc R U . . .
C34 C 0.78978(18) -0.0741(2) 0.4790(2) 0.0375(9) Uani 1 1 d . . . . .
H34 H 0.755537 -0.106055 0.454785 0.045 Uiso 1 1 calc R U . . .
C15 C 0.71969(16) -0.1539(2) 0.7278(2) 0.0357(9) Uani 1 1 d . . . . .
H15 H 0.739787 -0.209966 0.736876 0.043 Uiso 1 1 calc R U . . .
C28 C 0.53226(17) 0.1666(3) 0.3994(2) 0.0449(10) Uani 1 1 d . . . . .
H28 H 0.558048 0.136087 0.379375 0.054 Uiso 1 1 calc R U . . .
C43 C 0.64910(18) 0.7475(3) 0.4480(2) 0.0407(10) Uani 1 1 d . . . . .
H43 H 0.630827 0.801970 0.428364 0.049 Uiso 1 1 calc R U . . .
C9 C 0.48612(15) 0.5295(2) 0.6761(2) 0.0363(9) Uani 1 1 d . . . . .
H9 H 0.458767 0.574830 0.678782 0.044 Uiso 1 1 calc R U . . .
C31 C 0.88908(18) 0.0189(3) 0.5476(2) 0.0461(11) Uani 1 1 d . . . . .
H31 H 0.923324 0.051126 0.571514 0.055 Uiso 1 1 calc R U . . .
C74 C 0.80643(19) 0.4313(3) 0.3637(2) 0.0451(10) Uani 1 1 d . . . . .
H74A H 0.815335 0.474194 0.331758 0.068 Uiso 1 1 calc R U . . .
H74B H 0.842456 0.416452 0.399599 0.068 Uiso 1 1 calc R U . . .
H74C H 0.778220 0.458511 0.384137 0.068 Uiso 1 1 calc R U . . .
C41 C 0.65935(16) 0.5861(2) 0.44319(18) 0.0338(8) Uani 1 1 d . . . . .
H41 H 0.646498 0.529881 0.421735 0.041 Uiso 1 1 calc R U . . .
C26 C 0.43575(17) 0.2168(3) 0.3913(2) 0.0465(11) Uani 1 1 d . . . . .
H26 H 0.395215 0.218903 0.367306 0.056 Uiso 1 1 calc R U . . .
C70 C 0.86895(16) 0.2053(3) 0.40504(18) 0.0400(9) Uani 1 1 d . . . . .
H70A H 0.855365 0.152893 0.375471 0.060 Uiso 1 1 calc R U . . .
H70B H 0.900473 0.186762 0.445316 0.060 Uiso 1 1 calc R U . . .
H70C H 0.883567 0.251518 0.380048 0.060 Uiso 1 1 calc R U . . .
C20 C 0.63435(17) 0.0266(2) 0.4873(2) 0.0395(9) Uani 1 1 d . . . . .
C60 C 0.86765(18) 0.7325(3) 0.7614(2) 0.0465(11) Uani 1 1 d . . . . .
H60 H 0.876188 0.794570 0.771136 0.056 Uiso 1 1 calc R U . . .
C25 C 0.45608(18) 0.2562(3) 0.4551(2) 0.0453(10) Uani 1 1 d . . . . .
H25 H 0.429981 0.287493 0.474207 0.054 Uiso 1 1 calc R U . . .
C27 C 0.47331(19) 0.1752(3) 0.3631(2) 0.0557(13) Uani 1 1 d . . . . .
H27 H 0.459354 0.151548 0.318251 0.067 Uiso 1 1 calc R U . . .
C61 C 0.83578(17) 0.6860(3) 0.7959(2) 0.0419(10) Uani 1 1 d . . . . .
H61 H 0.822404 0.715723 0.829534 0.050 Uiso 1 1 calc R U . . .
C42 C 0.63198(19) 0.6663(3) 0.4151(2) 0.0471(11) Uani 1 1 d . . . . .
H42 H 0.601476 0.664983 0.373248 0.057 Uiso 1 1 calc R U . . .
C2S C 0.66901(19) 0.5916(3) 0.6773(2) 0.0517(11) Uani 1 1 d . . . . .
H2SA H 0.631036 0.597286 0.642480 0.077 Uiso 1 1 calc R U . . .
H2SB H 0.683831 0.530000 0.676879 0.077 Uiso 1 1 calc R U . . .
H2SC H 0.696752 0.634455 0.667603 0.077 Uiso 1 1 calc R U . . .
C10 C 0.50993(16) 0.4750(2) 0.7314(2) 0.0372(9) Uani 1 1 d . . . . .
H10 H 0.499720 0.483420 0.772342 0.045 Uiso 1 1 calc R U . . .
C33 C 0.84463(19) -0.1044(2) 0.4786(2) 0.0464(11) Uani 1 1 d . . . . .
H33 H 0.847846 -0.157922 0.454455 0.056 Uiso 1 1 calc R U . . .
C32 C 0.89416(19) -0.0580(3) 0.5128(2) 0.0467(10) Uani 1 1 d . . . . .
H32 H 0.931592 -0.078928 0.512292 0.056 Uiso 1 1 calc R U . . .
C21 C 0.57610(19) -0.0191(3) 0.4737(3) 0.0646(15) Uani 1 1 d . . . . .
H21A H 0.552691 0.012020 0.498772 0.097 Uiso 1 1 calc R U . . .
H21B H 0.581931 -0.082110 0.488726 0.097 Uiso 1 1 calc R U . . .
H21C H 0.555594 -0.017093 0.424793 0.097 Uiso 1 1 calc R U . . .
C1S C 0.6623(2) 0.6108(3) 0.7431(3) 0.0578(12) Uani 1 1 d . U . . .
N1S N 0.6596(3) 0.6282(4) 0.7963(3) 0.1026(18) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.375(2) . ?
Sm1 O7 2.3738(19) . ?
Sm1 O2 2.403(2) . ?
Sm1 O3 2.370(2) . ?
Sm1 O6 2.411(2) . ?
Sm1 O5 2.3608(19) . ?
Sm1 O8 2.446(2) . ?
Sm1 O4 2.437(2) . ?
O1 C1 1.259(3) . ?
O7 C52 1.265(3) . ?
O2 C5 1.258(4) . ?
O3 C18 1.266(4) . ?
O6 C39 1.257(3) . ?
O5 C35 1.262(3) . ?
O8 C56 1.254(4) . ?
O4 C22 1.256(4) . ?
N5 N6 1.401(3) . ?
N5 C46 1.422(4) . ?
N5 C35 1.365(4) . ?
N1 N2 1.388(3) . ?
N1 C1 1.364(4) . ?
N1 C12 1.420(4) . ?
N6 C37 1.305(4) . ?
N9 C71 1.515(4) . ?
N9 C69 1.522(4) . ?
N9 C75 1.520(4) . ?
N9 C73 1.524(4) . ?
N7 N8 1.393(4) . ?
N7 C63 1.430(4) . ?
N7 C52 1.370(4) . ?
N2 C3 1.312(4) . ?
N3 N4 1.398(4) . ?
N3 C29 1.418(4) . ?
N3 C18 1.372(4) . ?
N8 C54 1.307(4) . ?
C46 C47 1.387(4) . ?
C46 C51 1.388(4) . ?
C3 C2 1.439(4) . ?
C3 C4 1.488(4) . ?
C36 C39 1.418(4) . ?
C36 C37 1.434(4) . ?
C36 C35 1.428(4) . ?
N4 C20 1.308(5) . ?
C39 C40 1.488(4) . ?
C37 C38 1.498(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.500(4) . ?
C53 C52 1.426(4) . ?
C53 C56 1.408(4) . ?
C53 C54 1.444(4) . ?
C1 C2 1.435(4) . ?
C63 C68 1.388(4) . ?
C63 C64 1.376(5) . ?
C2 C5 1.411(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.371(5) . ?
C5 C6 1.503(4) . ?
C57 C56 1.499(4) . ?
C57 C58 1.392(5) . ?
C57 C62 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(4) . ?
C13 C14 1.378(4) . ?
C12 C17 1.395(4) . ?
C6 C11 1.391(4) . ?
C6 C7 1.375(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.392(5) . ?
C45 H45 0.9500 . ?
C45 C40 1.386(4) . ?
C45 C44 1.386(5) . ?
C40 C41 1.379(4) . ?
C23 C22 1.499(4) . ?
C23 C24 1.391(5) . ?
C23 C28 1.370(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.510(5) . ?
C54 C55 1.490(5) . ?
C67 H67 0.9500 . ?
C67 C66 1.385(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(5) . ?
C29 C30 1.373(5) . ?
C29 C34 1.385(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.511(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.505(5) . ?
C18 C19 1.414(5) . ?
C22 C19 1.409(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(5) . ?
C49 C48 1.389(5) . ?
C19 C20 1.439(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.368(5) . ?
C50 H50 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C48 H48 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.397(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.393(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.373(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(5) . ?
C66 H66 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.389(5) . ?
C15 H15 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.392(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(5) . ?
C26 C27 1.352(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C20 C21 1.499(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.370(6) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C61 H61 0.9500 . ?
C42 H42 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C1S 1.436(6) . ?
C10 H10 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.371(6) . ?
C32 H32 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1S N1S 1.142(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 72.13(7) . . ?
O1 Sm1 O6 147.97(7) . . ?
O1 Sm1 O8 115.05(7) . . ?
O1 Sm1 O4 78.16(7) . . ?
O7 Sm1 O1 72.97(7) . . ?
O7 Sm1 O2 114.76(7) . . ?
O7 Sm1 O6 137.19(7) . . ?
O7 Sm1 O8 72.54(7) . . ?
O7 Sm1 O4 146.04(7) . . ?
O2 Sm1 O6 82.45(7) . . ?
O2 Sm1 O8 75.09(7) . . ?
O2 Sm1 O4 71.44(7) . . ?
O3 Sm1 O1 79.56(7) . . ?
O3 Sm1 O7 85.99(7) . . ?
O3 Sm1 O2 136.87(7) . . ?
O3 Sm1 O6 108.29(7) . . ?
O3 Sm1 O8 147.73(7) . . ?
O3 Sm1 O4 71.37(7) . . ?
O6 Sm1 O8 75.20(7) . . ?
O6 Sm1 O4 75.44(7) . . ?
O5 Sm1 O1 138.10(7) . . ?
O5 Sm1 O7 73.60(7) . . ?
O5 Sm1 O2 146.55(7) . . ?
O5 Sm1 O3 73.59(7) . . ?
O5 Sm1 O6 72.45(7) . . ?
O5 Sm1 O8 77.32(7) . . ?
O5 Sm1 O4 120.90(7) . . ?
O4 Sm1 O8 137.69(7) . . ?
C1 O1 Sm1 128.81(18) . . ?
C52 O7 Sm1 127.64(18) . . ?
C5 O2 Sm1 135.7(2) . . ?
C18 O3 Sm1 125.2(2) . . ?
C39 O6 Sm1 134.9(2) . . ?
C35 O5 Sm1 130.66(19) . . ?
C56 O8 Sm1 132.4(2) . . ?
C22 O4 Sm1 134.0(2) . . ?
N6 N5 C46 119.4(2) . . ?
C35 N5 N6 112.1(2) . . ?
C35 N5 C46 127.7(3) . . ?
N2 N1 C12 119.8(2) . . ?
C1 N1 N2 113.0(2) . . ?
C1 N1 C12 127.0(3) . . ?
C37 N6 N5 105.6(2) . . ?
C71 N9 C69 111.8(3) . . ?
C71 N9 C75 111.6(2) . . ?
C71 N9 C73 105.5(2) . . ?
C69 N9 C73 111.7(3) . . ?
C75 N9 C69 104.9(2) . . ?
C75 N9 C73 111.5(3) . . ?
N8 N7 C63 118.9(2) . . ?
C52 N7 N8 112.3(2) . . ?
C52 N7 C63 128.0(3) . . ?
C3 N2 N1 105.9(2) . . ?
N4 N3 C29 120.0(3) . . ?
C18 N3 N4 111.1(3) . . ?
C18 N3 C29 128.7(3) . . ?
C54 N8 N7 106.1(3) . . ?
C47 C46 N5 120.3(3) . . ?
C47 C46 C51 120.7(3) . . ?
C51 C46 N5 119.0(3) . . ?
N2 C3 C2 111.4(3) . . ?
N2 C3 C4 118.4(3) . . ?
C2 C3 C4 130.1(3) . . ?
C39 C36 C37 132.7(3) . . ?
C39 C36 C35 122.0(3) . . ?
C35 C36 C37 104.6(3) . . ?
C20 N4 N3 106.7(3) . . ?
O6 C39 C36 122.4(3) . . ?
O6 C39 C40 117.8(3) . . ?
C36 C39 C40 119.7(3) . . ?
N6 C37 C36 112.2(3) . . ?
N6 C37 C38 117.5(3) . . ?
C36 C37 C38 130.1(3) . . ?
N9 C71 H71A 108.3 . . ?
N9 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N9 115.9(3) . . ?
C72 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C52 C53 C54 104.9(3) . . ?
C56 C53 C52 122.9(3) . . ?
C56 C53 C54 131.8(3) . . ?
O1 C1 N1 124.7(3) . . ?
O1 C1 C2 130.5(3) . . ?
N1 C1 C2 104.8(3) . . ?
C68 C63 N7 118.1(3) . . ?
C64 C63 N7 121.6(3) . . ?
C64 C63 C68 120.3(3) . . ?
C1 C2 C3 104.9(3) . . ?
C5 C2 C3 133.1(3) . . ?
C5 C2 C1 122.0(3) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 C63 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
O7 C52 N7 123.8(3) . . ?
O7 C52 C53 131.0(3) . . ?
N7 C52 C53 105.2(3) . . ?
O2 C5 C2 122.3(3) . . ?
O2 C5 C6 115.2(3) . . ?
C2 C5 C6 122.5(3) . . ?
C58 C57 C56 121.0(3) . . ?
C62 C57 C56 119.5(3) . . ?
C62 C57 C58 119.5(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
O8 C56 C53 122.6(3) . . ?
O8 C56 C57 117.5(3) . . ?
C53 C56 C57 119.8(3) . . ?
O5 C35 N5 123.9(3) . . ?
O5 C35 C36 130.6(3) . . ?
N5 C35 C36 105.5(2) . . ?
C13 C12 N1 121.1(3) . . ?
C13 C12 C17 120.1(3) . . ?
C17 C12 N1 118.8(3) . . ?
C11 C6 C5 120.7(3) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 C11 119.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.5(3) . . ?
C65 C64 H64 120.2 . . ?
C40 C45 H45 120.1 . . ?
C40 C45 C44 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C45 C40 C39 121.7(3) . . ?
C41 C40 C39 118.0(3) . . ?
C41 C40 C45 120.3(3) . . ?
C24 C23 C22 119.4(3) . . ?
C28 C23 C22 121.4(3) . . ?
C28 C23 C24 118.8(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(3) . . ?
C48 C47 H47 120.4 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
N9 C69 H69A 108.4 . . ?
N9 C69 H69B 108.4 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 N9 115.4(3) . . ?
C70 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
N8 C54 C53 111.5(3) . . ?
N8 C54 C55 118.1(3) . . ?
C53 C54 C55 130.3(3) . . ?
C68 C67 H67 119.5 . . ?
C68 C67 C66 121.1(3) . . ?
C66 C67 H67 119.5 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C30 C29 N3 121.7(3) . . ?
C30 C29 C34 119.8(3) . . ?
C34 C29 N3 118.4(3) . . ?
N9 C75 H75A 108.2 . . ?
N9 C75 H75B 108.2 . . ?
H75A C75 H75B 107.4 . . ?
C76 C75 N9 116.2(3) . . ?
C76 C75 H75A 108.2 . . ?
C76 C75 H75B 108.2 . . ?
C46 C51 H51 120.3 . . ?
C50 C51 C46 119.3(3) . . ?
C50 C51 H51 120.3 . . ?
N9 C73 H73A 108.4 . . ?
N9 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
C74 C73 N9 115.7(3) . . ?
C74 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
O3 C18 N3 123.3(3) . . ?
O3 C18 C19 130.9(3) . . ?
N3 C18 C19 105.7(3) . . ?
O4 C22 C23 116.8(3) . . ?
O4 C22 C19 121.8(3) . . ?
C19 C22 C23 121.4(3) . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.9(3) . . ?
C48 C49 H49 120.1 . . ?
C18 C19 C20 105.4(3) . . ?
C22 C19 C18 121.7(3) . . ?
C22 C19 C20 132.9(3) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 C12 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 H58 119.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.7(3) . . ?
C49 C50 H50 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.5(4) . . ?
C60 C59 H59 120.2 . . ?
C57 C62 H62 119.9 . . ?
C57 C62 C61 120.1(4) . . ?
C61 C62 H62 119.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C67 C66 H66 120.5 . . ?
C65 C66 C67 118.9(3) . . ?
C65 C66 H66 120.5 . . ?
C29 C34 H34 120.4 . . ?
C29 C34 C33 119.3(4) . . ?
C33 C34 H34 120.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C23 C28 H28 119.8 . . ?
C23 C28 C27 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.3(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C20 C19 110.8(3) . . ?
N4 C20 C21 119.0(3) . . ?
C19 C20 C21 129.9(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1S C1S C2S 176.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 N1 159.3(2) . . . . ?
Sm1 O1 C1 C2 -22.8(4) . . . . ?
Sm1 O7 C52 N7 -160.0(2) . . . . ?
Sm1 O7 C52 C53 21.9(5) . . . . ?
Sm1 O2 C5 C2 21.3(5) . . . . ?
Sm1 O2 C5 C6 -159.3(2) . . . . ?
Sm1 O3 C18 N3 -149.9(2) . . . . ?
Sm1 O3 C18 C19 33.1(5) . . . . ?
Sm1 O6 C39 C36 26.2(4) . . . . ?
Sm1 O6 C39 C40 -156.4(2) . . . . ?
Sm1 O5 C35 N5 169.04(19) . . . . ?
Sm1 O5 C35 C36 -13.3(5) . . . . ?
Sm1 O8 C56 C53 -27.0(5) . . . . ?
Sm1 O8 C56 C57 153.0(2) . . . . ?
Sm1 O4 C22 C23 167.9(2) . . . . ?
Sm1 O4 C22 C19 -14.6(5) . . . . ?
O1 C1 C2 C3 179.6(3) . . . . ?
O1 C1 C2 C5 -1.3(5) . . . . ?
O2 C5 C6 C11 -117.0(3) . . . . ?
O2 C5 C6 C7 57.1(4) . . . . ?
O3 C18 C19 C22 4.1(6) . . . . ?
O3 C18 C19 C20 -177.8(3) . . . . ?
O6 C39 C40 C45 122.1(3) . . . . ?
O6 C39 C40 C41 -59.4(4) . . . . ?
O4 C22 C19 C18 -14.3(5) . . . . ?
O4 C22 C19 C20 168.1(4) . . . . ?
N5 N6 C37 C36 -0.7(4) . . . . ?
N5 N6 C37 C38 -176.7(3) . . . . ?
N5 C46 C47 C48 179.9(3) . . . . ?
N5 C46 C51 C50 179.8(3) . . . . ?
N1 N2 C3 C2 -0.6(4) . . . . ?
N1 N2 C3 C4 176.5(3) . . . . ?
N1 C1 C2 C3 -2.2(3) . . . . ?
N1 C1 C2 C5 176.9(3) . . . . ?
N1 C12 C17 C16 179.1(3) . . . . ?
N6 N5 C46 C47 157.8(3) . . . . ?
N6 N5 C46 C51 -21.5(4) . . . . ?
N6 N5 C35 O5 175.5(3) . . . . ?
N6 N5 C35 C36 -2.7(3) . . . . ?
N7 N8 C54 C53 0.7(4) . . . . ?
N7 N8 C54 C55 177.4(3) . . . . ?
N7 C63 C68 C67 177.6(3) . . . . ?
N7 C63 C64 C65 -178.5(3) . . . . ?
N2 N1 C1 O1 -179.6(3) . . . . ?
N2 N1 C1 C2 2.0(3) . . . . ?
N2 N1 C12 C13 151.2(3) . . . . ?
N2 N1 C12 C17 -27.9(4) . . . . ?
N2 C3 C2 C1 1.8(4) . . . . ?
N2 C3 C2 C5 -177.2(3) . . . . ?
N3 N4 C20 C19 0.7(5) . . . . ?
N3 N4 C20 C21 -172.9(4) . . . . ?
N3 C29 C30 C31 -177.9(3) . . . . ?
N3 C29 C34 C33 177.8(3) . . . . ?
N3 C18 C19 C22 -173.3(3) . . . . ?
N3 C18 C19 C20 4.8(4) . . . . ?
N8 N7 C63 C68 15.5(4) . . . . ?
N8 N7 C63 C64 -165.4(3) . . . . ?
N8 N7 C52 O7 -176.6(3) . . . . ?
N8 N7 C52 C53 1.9(3) . . . . ?
C46 N5 N6 C37 172.7(3) . . . . ?
C46 N5 C35 O5 5.9(5) . . . . ?
C46 N5 C35 C36 -172.2(3) . . . . ?
C46 C47 C48 C49 0.4(5) . . . . ?
C46 C51 C50 C49 0.3(5) . . . . ?
C3 C2 C5 O2 -178.1(3) . . . . ?
C3 C2 C5 C6 2.6(5) . . . . ?
C36 C39 C40 C45 -60.4(4) . . . . ?
C36 C39 C40 C41 118.1(3) . . . . ?
N4 N3 C29 C30 -165.8(3) . . . . ?
N4 N3 C29 C34 18.0(5) . . . . ?
N4 N3 C18 O3 177.7(3) . . . . ?
N4 N3 C18 C19 -4.6(4) . . . . ?
C39 C36 C37 N6 -171.0(3) . . . . ?
C39 C36 C37 C38 4.4(6) . . . . ?
C39 C36 C35 O5 -4.4(5) . . . . ?
C39 C36 C35 N5 173.6(3) . . . . ?
C39 C40 C41 C42 -173.9(3) . . . . ?
C37 C36 C39 O6 167.1(3) . . . . ?
C37 C36 C39 C40 -10.2(5) . . . . ?
C37 C36 C35 O5 -175.9(3) . . . . ?
C37 C36 C35 N5 2.1(3) . . . . ?
C71 N9 C69 C70 57.3(4) . . . . ?
C71 N9 C75 C76 -57.6(4) . . . . ?
C71 N9 C73 C74 -179.7(3) . . . . ?
C1 N1 N2 C3 -0.9(3) . . . . ?
C1 N1 C12 C13 -34.9(5) . . . . ?
C1 N1 C12 C17 146.0(3) . . . . ?
C1 C2 C5 O2 3.1(5) . . . . ?
C1 C2 C5 C6 -176.2(3) . . . . ?
C63 N7 N8 C54 -172.1(3) . . . . ?
C63 N7 C52 O7 -7.1(5) . . . . ?
C63 N7 C52 C53 171.3(3) . . . . ?
C63 C68 C67 C66 1.5(6) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C2 C5 C6 C11 62.3(4) . . . . ?
C2 C5 C6 C7 -123.6(3) . . . . ?
C68 C63 C64 C65 0.6(5) . . . . ?
C68 C67 C66 C65 -0.6(6) . . . . ?
C52 N7 N8 C54 -1.6(4) . . . . ?
C52 N7 C63 C68 -153.4(3) . . . . ?
C52 N7 C63 C64 25.7(5) . . . . ?
C52 C53 C56 O8 -1.0(5) . . . . ?
C52 C53 C56 C57 179.0(3) . . . . ?
C52 C53 C54 N8 0.4(4) . . . . ?
C52 C53 C54 C55 -175.7(3) . . . . ?
C5 C6 C11 C10 174.4(3) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C57 C62 C61 C60 0.4(6) . . . . ?
C13 C12 C17 C16 0.0(5) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C56 C53 C52 O7 3.2(5) . . . . ?
C56 C53 C52 N7 -175.1(3) . . . . ?
C56 C53 C54 N8 173.4(3) . . . . ?
C56 C53 C54 C55 -2.8(6) . . . . ?
C56 C57 C58 C59 179.6(3) . . . . ?
C56 C57 C62 C61 -179.9(3) . . . . ?
C35 N5 N6 C37 2.1(3) . . . . ?
C35 N5 C46 C47 -33.3(4) . . . . ?
C35 N5 C46 C51 147.4(3) . . . . ?
C35 C36 C39 O6 -1.6(5) . . . . ?
C35 C36 C39 C40 -178.9(3) . . . . ?
C35 C36 C37 N6 -0.9(4) . . . . ?
C35 C36 C37 C38 174.5(3) . . . . ?
C12 N1 N2 C3 173.7(3) . . . . ?
C12 N1 C1 O1 6.1(5) . . . . ?
C12 N1 C1 C2 -172.2(3) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C12 C17 C16 C15 0.1(5) . . . . ?
C6 C11 C10 C9 1.3(6) . . . . ?
C6 C7 C8 C9 2.0(6) . . . . ?
C4 C3 C2 C1 -174.9(3) . . . . ?
C4 C3 C2 C5 6.2(6) . . . . ?
C64 C63 C68 C67 -1.5(5) . . . . ?
C64 C65 C66 C67 -0.3(6) . . . . ?
C45 C40 C41 C42 4.6(5) . . . . ?
C45 C44 C43 C42 3.2(6) . . . . ?
C40 C45 C44 C43 -1.4(6) . . . . ?
C40 C41 C42 C43 -2.8(6) . . . . ?
C23 C22 C19 C18 163.0(3) . . . . ?
C23 C22 C19 C20 -14.6(6) . . . . ?
C23 C24 C25 C26 -1.6(6) . . . . ?
C23 C28 C27 C26 -1.4(7) . . . . ?
C14 C13 C12 N1 -179.5(3) . . . . ?
C14 C13 C12 C17 -0.5(5) . . . . ?
C47 C46 C51 C50 0.5(5) . . . . ?
C11 C6 C7 C8 -2.0(5) . . . . ?
C69 N9 C71 C72 58.4(4) . . . . ?
C69 N9 C75 C76 -178.9(3) . . . . ?
C69 N9 C73 C74 -58.0(4) . . . . ?
C54 C53 C52 O7 176.9(3) . . . . ?
C54 C53 C52 N7 -1.4(3) . . . . ?
C54 C53 C56 O8 -172.9(3) . . . . ?
C54 C53 C56 C57 7.1(5) . . . . ?
C29 N3 N4 C20 -172.9(3) . . . . ?
C29 N3 C18 O3 -7.4(5) . . . . ?
C29 N3 C18 C19 170.2(3) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C29 C34 C33 C32 -0.8(6) . . . . ?
C75 N9 C71 C72 -58.8(4) . . . . ?
C75 N9 C69 C70 178.4(3) . . . . ?
C75 N9 C73 C74 59.0(4) . . . . ?
C51 C46 C47 C48 -0.8(5) . . . . ?
C73 N9 C71 C72 -180.0(3) . . . . ?
C73 N9 C69 C70 -60.6(4) . . . . ?
C73 N9 C75 C76 60.0(4) . . . . ?
C18 N3 N4 C20 2.5(4) . . . . ?
C18 N3 C29 C30 19.8(5) . . . . ?
C18 N3 C29 C34 -156.5(3) . . . . ?
C18 C19 C20 N4 -3.5(4) . . . . ?
C18 C19 C20 C21 169.2(4) . . . . ?
C22 C23 C24 C25 177.8(3) . . . . ?
C22 C23 C28 C27 -176.2(4) . . . . ?
C22 C19 C20 N4 174.3(4) . . . . ?
C22 C19 C20 C21 -13.0(8) . . . . ?
C17 C16 C15 C14 0.2(5) . . . . ?
C58 C57 C56 O8 -107.6(4) . . . . ?
C58 C57 C56 C53 72.5(4) . . . . ?
C58 C57 C62 C61 -0.3(5) . . . . ?
C58 C59 C60 C61 -0.1(6) . . . . ?
C44 C45 C40 C39 175.9(3) . . . . ?
C44 C45 C40 C41 -2.5(5) . . . . ?
C44 C43 C42 C41 -1.1(6) . . . . ?
C50 C49 C48 C47 0.4(5) . . . . ?
C24 C23 C22 O4 -41.2(5) . . . . ?
C24 C23 C22 C19 141.4(3) . . . . ?
C24 C23 C28 C27 -2.6(6) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C7 C6 C11 C10 0.3(5) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C59 C60 C61 C62 -0.1(6) . . . . ?
C62 C57 C56 O8 72.0(4) . . . . ?
C62 C57 C56 C53 -108.0(4) . . . . ?
C62 C57 C58 C59 0.0(5) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C30 C29 C34 C33 1.5(6) . . . . ?
C30 C31 C32 C33 -0.3(7) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
C34 C33 C32 C31 0.2(7) . . . . ?
C28 C23 C22 O4 132.3(4) . . . . ?
C28 C23 C22 C19 -45.1(5) . . . . ?
C28 C23 C24 C25 4.1(6) . . . . ?
C25 C26 C27 C28 3.9(8) . . . . ?
C27 C26 C25 C24 -2.4(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_q_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2374234'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H52 Ag Gd N8 O8, 1.75(C2 H3 N)'
_chemical_formula_sum            'C71.50 H57.25 Ag Gd N9.75 O8'
_chemical_formula_weight         1446.14
_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'
Ag Ag -0.8971 1.1015 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9878(3)
_cell_length_b                   29.1643(6)
_cell_length_c                   16.7245(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.0310(10)
_cell_angle_gamma                90
_cell_volume                     6278.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8590
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1513 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2918
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10643
_reflns_number_total             13696
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.052
_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)+(0.0264P)²+17.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54A-C55A = C55-C54
 1.5 with sigma of 0.02
 N2SA-C3SA = N2S-C3S
 1.13 with sigma of 0.02
 C4SA-C3SA = C4S-C3S
 1.47 with sigma of 0.02
 N2SA-C4SA
 2.6 with sigma of 0.02
 N2S-C4S
 2.6 with sigma of 0.02
 O8A-C56A \\sim O7-C52 \\sim O7A-C52A \\sim O8-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(Ag1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.006
Uanis(N2SA) = Uanis(N2S)
Uanis(C3S) = Uanis(C3SA) = Uanis(C4SA) = Uanis(C4S)
Uanis(N2SA) = Uanis(C3SA) = Uanis(C4SA) = Uanis(N2S) = Uanis(C3S) = Uanis(C4S)
Uanis(C57) = Uanis(C62) = Uanis(C61) = Uanis(C58) = Uanis(C59) = Uanis(C60) =
Uanis(C64A) = Uanis(C63A) = Uanis(C68A) = Uanis(C67A) = Uanis(C66A) =
Uanis(C65A)
Uanis(C54A) = Uanis(C54) = Uanis(C53A) = Uanis(C53)
Uanis(C52A) = Uanis(C56) = Uanis(C52) = Uanis(C56A)
Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66) = Uanis(C67) = Uanis(C68) =
Uanis(C57A) = Uanis(C58A) = Uanis(C59A) = Uanis(C60A) = Uanis(C61A) =
Uanis(C62A)
Uanis(N8) = Uanis(N7) = Uanis(N7A) = Uanis(N8A)
Uanis(C55A) = Uanis(C55)
4. Others
 Fixed Sof: O8(0.7) O7(0.7) C54(0.7) N8(0.7) C56(0.7) C63(0.7) C64(0.7)
 H64(0.7) C65(0.7) H65(0.7) C66(0.7) H66(0.7) C67(0.7) H67(0.7) C68(0.7)
 H68(0.7) C52(0.7) C53(0.7) N7(0.7) C57(0.7) N2S(0.5) C62(0.7) H62(0.7)
 C61(0.7) H61(0.7) C55(0.7) H55A(0.7) H55B(0.7) H55C(0.7) C58(0.7) H58(0.7)
 C59(0.7) H59(0.7) C60(0.7) H60(0.7) N8A(0.3) C64A(0.3) H64A(0.3) C63A(0.3)
 C68A(0.3) H68A(0.3) C67A(0.3) H67A(0.3) C66A(0.3) H66A(0.3) C65A(0.3)
 H65A(0.3) C56A(0.3) C52A(0.3) N7A(0.3) C53A(0.3) O8A(0.3) O7A(0.3) C55A(0.3)
 H55D(0.3) H55E(0.3) H55F(0.3) C57A(0.3) C58A(0.3) H58A(0.3) C59A(0.3)
 H59A(0.3) C60A(0.3) H60A(0.3) C61A(0.3) H61A(0.3) C62A(0.3) H62A(0.3)
 C54A(0.3) C3S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) C3SA(0.25)
 N2SA(0.25) C4SA(0.25) H4SD(0.25) H4SE(0.25) H4SF(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C34(H34), C13(H13), C7(H7), C17(H17), C51(H51), C24(H24), C33(H33),
 C14(H14), C16(H16), C15(H15), C47(H47), C11(H11), C10(H10), C50(H50), C48(H48),
  C31(H31), C32(H32), C9(H9), C49(H49), C25(H25), C45(H45), C8(H8), C41(H41),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C28(H28), C26(H26), C44(H44),
  C43(H43), C42(H42), C27(H27), C62(H62), C61(H61), C58(H58), C59(H59),
 C60(H60), C64A(H64A), C68A(H68A), C67A(H67A), C66A(H66A), C65A(H65A),
 C58A(H58A), C59A(H59A), C60A(H60A), C61A(H61A), C62A(H62A)
5.b Fitted hexagon refined as free rotating group:
 C63(C64,C65,C66,C67,C68), C64A(C63A,C68A,C67A,C66A,C65A), C57A(C58A,C59A,C60A,
 C61A,C62A)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C38(H38A,H38B,H38C), C2S(H2SA,H2SB,
 H2SC), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F), C4S(H4SA,H4SB,H4SC),
 C4SA(H4SD,H4SE,H4SF)
;
_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 0.54983(2) 0.66549(2) 0.21277(2) 0.02468(7) Uani 1 1 d . . . . .
Ag1 Ag 0.11885(4) 0.73607(2) 0.32447(3) 0.04047(12) Uani 1 1 d . U . . .
O6 O 0.4195(3) 0.60781(11) 0.1971(2) 0.0308(8) Uani 1 1 d . . . . .
O5 O 0.3944(3) 0.70490(11) 0.1871(2) 0.0316(8) Uani 1 1 d . . . . .
O4 O 0.0494(3) 0.88465(11) 0.5996(2) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.0064(3) 0.79047(11) 0.5848(2) 0.0254(7) Uani 1 1 d . . . . .
O1 O 0.7140(3) 0.67110(11) 0.2053(2) 0.0315(8) Uani 1 1 d . . . . .
O2 O 0.6210(3) 0.73836(11) 0.2702(2) 0.0310(8) Uani 1 1 d . . . . .
O8 O 0.6577(9) 0.6003(3) 0.2842(7) 0.031(2) Uani 0.7 1 d D . P A 1
N4 N 0.0524(3) 0.76139(13) 0.4769(3) 0.0256(9) Uani 1 1 d . . . . .
N3 N 0.0949(3) 0.77757(14) 0.4195(3) 0.0292(9) Uani 1 1 d . . . . .
N6 N 0.2591(3) 0.72211(14) 0.2288(3) 0.0277(9) Uani 1 1 d . . . . .
N2 N 0.8500(3) 0.70423(14) 0.1796(3) 0.0297(9) Uani 1 1 d . . . . .
O7 O 0.5518(9) 0.6603(4) 0.3523(9) 0.035(3) Uani 0.7 1 d D . P A 1
N5 N 0.1865(3) 0.69890(14) 0.2515(3) 0.0287(9) Uani 1 1 d . . . . .
N1 N 0.8997(4) 0.74684(15) 0.1907(3) 0.0353(10) Uani 1 1 d . . . . .
C29 C 0.0205(4) 0.71534(16) 0.4762(3) 0.0250(10) Uani 1 1 d . . . . .
C30 C 0.0349(5) 0.69358(18) 0.5529(4) 0.0375(13) Uani 1 1 d . . . . .
H30 H 0.069679 0.708746 0.606818 0.045 Uiso 1 1 calc R U . . .
C20 C 0.1112(4) 0.82187(17) 0.4331(3) 0.0278(11) Uani 1 1 d . . . . .
C35 C 0.3236(4) 0.69227(16) 0.2109(3) 0.0278(11) Uani 1 1 d . . . . .
C18 C 0.0432(4) 0.79642(16) 0.5280(3) 0.0244(10) Uani 1 1 d . . . . .
C39 C 0.3353(4) 0.60715(17) 0.2066(4) 0.0323(12) Uani 1 1 d . . . . .
C19 C 0.0776(4) 0.83670(16) 0.4995(3) 0.0258(10) Uani 1 1 d . . . . .
C36 C 0.2873(4) 0.64718(17) 0.2205(3) 0.0304(11) Uani 1 1 d . . . . .
C46 C 0.2529(4) 0.77008(16) 0.2178(3) 0.0284(11) Uani 1 1 d . . . . .
C3 C 0.8509(4) 0.77381(17) 0.2255(3) 0.0305(11) Uani 1 1 d . . . . .
C34 C -0.0315(4) 0.69310(17) 0.3979(3) 0.0301(11) Uani 1 1 d . . . . .
H34 H -0.043475 0.708442 0.344674 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2035(4) 0.65458(18) 0.2464(4) 0.0342(12) Uani 1 1 d . . . . .
C1 C 0.7695(4) 0.70569(18) 0.2071(3) 0.0299(11) Uani 1 1 d . . . . .
C22 C 0.0681(4) 0.88056(17) 0.5327(3) 0.0276(11) Uani 1 1 d . . . . .
C12 C 0.8779(4) 0.66912(18) 0.1340(4) 0.0340(12) Uani 1 1 d . . . . .
C6 C 0.7042(4) 0.80773(16) 0.3221(3) 0.0284(11) Uani 1 1 d . . . . .
C40 C 0.2857(5) 0.56136(18) 0.2016(4) 0.0376(13) Uani 1 1 d . . . . .
C13 C 0.8424(4) 0.62428(19) 0.1323(4) 0.0373(13) Uani 1 1 d . . . . .
H13 H 0.801070 0.616347 0.163784 0.045 Uiso 1 1 calc R U . . .
C23 C 0.0778(4) 0.92449(17) 0.4904(4) 0.0330(12) Uani 1 1 d . . . . .
C7 C 0.6174(4) 0.83577(18) 0.3006(4) 0.0364(13) Uani 1 1 d . . . . .
H7 H 0.555318 0.828035 0.252697 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8831(5) 0.82289(18) 0.2414(4) 0.0403(14) Uani 1 1 d . . . . .
H4A H 0.822491 0.842613 0.212789 0.060 Uiso 1 1 calc R U . . .
H4B H 0.935683 0.829311 0.217771 0.060 Uiso 1 1 calc R U . . .
H4C H 0.912115 0.828965 0.304010 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6957(4) 0.76339(17) 0.2747(3) 0.0281(11) Uani 1 1 d . . . . .
C21 C 0.1668(4) 0.84699(18) 0.3871(4) 0.0355(13) Uani 1 1 d . . . . .
H21A H 0.116135 0.861827 0.335199 0.053 Uiso 1 1 calc R U . . .
H21B H 0.208963 0.825410 0.369848 0.053 Uiso 1 1 calc R U . . .
H21C H 0.211896 0.870328 0.425724 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9413(4) 0.67964(19) 0.0897(4) 0.0362(13) Uani 1 1 d . . . . .
H17 H 0.968054 0.709795 0.092374 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1560(4) 0.79058(18) 0.1764(3) 0.0328(12) Uani 1 1 d . . . . .
H51 H 0.094618 0.772537 0.158414 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1273(5) 0.96057(19) 0.5420(4) 0.0418(14) Uani 1 1 d . U . . .
H24 H 0.159707 0.956620 0.603142 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0656(5) 0.6488(2) 0.3971(4) 0.0451(15) Uani 1 1 d . . . . .
H33 H -0.098966 0.633369 0.343250 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1401(5) 0.62140(19) 0.2728(4) 0.0417(14) Uani 1 1 d . . . . .
H38A H 0.085380 0.608584 0.220793 0.063 Uiso 1 1 calc R U . . .
H38B H 0.108466 0.637220 0.308014 0.063 Uiso 1 1 calc R U . . .
H38C H 0.184796 0.596589 0.306833 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8680(4) 0.5916(2) 0.0843(4) 0.0452(15) Uani 1 1 d . . . . .
H14 H 0.843152 0.561106 0.082436 0.054 Uiso 1 1 calc R U . . .
C54 C 0.6035(10) 0.5562(5) 0.4684(9) 0.0354(15) Uani 0.7 1 d D . P A 1
C16 C 0.9652(5) 0.6462(2) 0.0418(4) 0.0442(15) Uani 1 1 d . . . . .
H16 H 1.007009 0.653722 0.010564 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9288(5) 0.6022(2) 0.0393(4) 0.0475(16) Uani 1 1 d . . . . .
H15 H 0.945585 0.579249 0.006572 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3429(5) 0.79606(19) 0.2456(4) 0.0425(14) Uani 1 1 d . . . . .
H47 H 0.408738 0.782142 0.275593 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7679(4) 0.75103(16) 0.2389(3) 0.0295(11) Uani 1 1 d . . . . .
C11 C 0.7930(4) 0.81848(19) 0.3939(4) 0.0354(12) Uani 1 1 d . . . . .
H11 H 0.852888 0.799609 0.409281 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7944(5) 0.8567(2) 0.4432(4) 0.0426(14) Uani 1 1 d . . . . .
H10 H 0.855228 0.863670 0.492868 0.051 Uiso 1 1 calc R U . . .
C50 C 0.1497(5) 0.83727(18) 0.1617(4) 0.0374(13) Uani 1 1 d . . . . .
H50 H 0.083715 0.851477 0.134423 0.045 Uiso 1 1 calc R U . . .
C48 C 0.3352(5) 0.84287(19) 0.2289(5) 0.0545(19) Uani 1 1 d . . . . .
H48 H 0.396299 0.861079 0.246765 0.065 Uiso 1 1 calc R U . . .
C31 C -0.0021(5) 0.64910(19) 0.5508(4) 0.0468(16) Uani 1 1 d . . . . .
H31 H 0.007254 0.633937 0.603661 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0521(5) 0.62688(19) 0.4728(4) 0.0504(17) Uani 1 1 d . . . . .
H32 H -0.077066 0.596496 0.471754 0.060 Uiso 1 1 calc R U . . .
C1S C 0.6798(5) 0.7540(2) 0.5000(4) 0.0457(15) Uani 1 1 d . . . . .
C9 C 0.7095(5) 0.8847(2) 0.4216(4) 0.0442(15) Uani 1 1 d . . . . .
H9 H 0.711297 0.910691 0.456374 0.053 Uiso 1 1 calc R U . . .
C2S C 0.7625(5) 0.7225(2) 0.5072(4) 0.0474(15) Uani 1 1 d . . . . .
H2SA H 0.757201 0.713931 0.448969 0.071 Uiso 1 1 calc R U . . .
H2SB H 0.756727 0.695035 0.538648 0.071 Uiso 1 1 calc R U . . .
H2SC H 0.829721 0.737326 0.538850 0.071 Uiso 1 1 calc R U . . .
N1S N 0.6151(5) 0.7787(2) 0.4960(4) 0.0685(18) Uani 1 1 d . . . . .
C49 C 0.2386(5) 0.8633(2) 0.1862(4) 0.0487(16) Uani 1 1 d . . . . .
H49 H 0.234048 0.895213 0.174058 0.058 Uiso 1 1 calc R U . . .
N8 N 0.5120(6) 0.6195(2) 0.4540(5) 0.0442(11) Uani 0.7 1 d . . P A 1
C25 C 0.1307(5) 1.0029(2) 0.5056(5) 0.0548(17) Uani 1 1 d . U . . .
H25 H 0.166543 1.027811 0.541530 0.066 Uiso 1 1 calc R U . . .
C45 C 0.1864(5) 0.5528(2) 0.1414(4) 0.0455(15) Uani 1 1 d . U . . .
H45 H 0.146394 0.576956 0.105999 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6207(5) 0.8749(2) 0.3485(5) 0.0500(17) Uani 1 1 d . . . . .
H8 H 0.562641 0.895002 0.331462 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3433(5) 0.5257(2) 0.2533(5) 0.0511(16) Uani 1 1 d . U . . .
H41 H 0.411862 0.531095 0.294416 0.061 Uiso 1 1 calc R U . . .
C56 C 0.6662(7) 0.5745(3) 0.3466(5) 0.0320(12) Uani 0.7 1 d D . P A 1
C63 C 0.4357(4) 0.6461(2) 0.4653(4) 0.0469(8) Uani 0.7 1 d G . P A 1
C64 C 0.4303(5) 0.6930(2) 0.4498(4) 0.0469(8) Uani 0.7 1 d G . P A 1
H64 H 0.476201 0.707010 0.427587 0.056 Uiso 0.7 1 calc R U P A 1
C65 C 0.3577(5) 0.71954(15) 0.4666(4) 0.0469(8) Uani 0.7 1 d G . P A 1
H65 H 0.353975 0.751621 0.455958 0.056 Uiso 0.7 1 calc R U P A 1
C66 C 0.2905(4) 0.69910(19) 0.4990(4) 0.0469(8) Uani 0.7 1 d G . P A 1
H66 H 0.240849 0.717215 0.510563 0.056 Uiso 0.7 1 calc R U P A 1
C67 C 0.2959(4) 0.6522(2) 0.5146(4) 0.0469(8) Uani 0.7 1 d G . P A 1
H67 H 0.249947 0.638199 0.536798 0.056 Uiso 0.7 1 calc R U P A 1
C68 C 0.3685(5) 0.62567(15) 0.4978(4) 0.0469(8) Uani 0.7 1 d G . P A 1
H68 H 0.372172 0.593587 0.508427 0.056 Uiso 0.7 1 calc R U P A 1
C52 C 0.5607(7) 0.6251(3) 0.3995(5) 0.0320(12) Uani 0.7 1 d D . P A 1
C53 C 0.6190(7) 0.5849(3) 0.4051(6) 0.0354(15) Uani 0.7 1 d . . P A 1
C28 C 0.0288(6) 0.9305(2) 0.4022(4) 0.0534(17) Uani 1 1 d . U . . .
H28 H -0.006814 0.905607 0.366094 0.064 Uiso 1 1 calc R U . . .
N7 N 0.5369(6) 0.5766(2) 0.4974(5) 0.0442(11) Uani 0.7 1 d . . P A 1
C26 C 0.0830(6) 1.0086(3) 0.4195(5) 0.0625(19) Uani 1 1 d . U . . .
H26 H 0.084954 1.037750 0.395012 0.075 Uiso 1 1 calc R U . . .
C44 C 0.1450(6) 0.5090(2) 0.1327(5) 0.0576(18) Uani 1 1 d . U . . .
H44 H 0.077100 0.503060 0.090811 0.069 Uiso 1 1 calc R U . . .
C43 C 0.2023(6) 0.4745(2) 0.1846(5) 0.0616(19) Uani 1 1 d . U . . .
H43 H 0.173379 0.444653 0.178615 0.074 Uiso 1 1 calc R U . . .
C57 C 0.7249(11) 0.5295(4) 0.3517(10) 0.0755(13) Uani 0.7 1 d . . P A 1
C42 C 0.3002(6) 0.4821(2) 0.2447(5) 0.066(2) Uani 1 1 d . U . . .
H42 H 0.338697 0.457695 0.280474 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0316(7) 0.9734(3) 0.3660(5) 0.074(2) Uani 1 1 d . U . . .
H27 H -0.001761 0.977988 0.305083 0.088 Uiso 1 1 calc R U . . .
N2S N 0.0787(13) 0.4488(4) 0.3447(12) 0.067(2) Uani 0.5 1 d D . P B 1
C62 C 0.8070(9) 0.5147(4) 0.4290(8) 0.0755(13) Uani 0.7 1 d . . P A 1
H62 H 0.828654 0.532211 0.480944 0.091 Uiso 0.7 1 calc R U P A 1
C61 C 0.8543(10) 0.4734(4) 0.4251(8) 0.0755(13) Uani 0.7 1 d . . P A 1
H61 H 0.911032 0.462889 0.475051 0.091 Uiso 0.7 1 calc R U P A 1
C55 C 0.6387(9) 0.5101(3) 0.5046(7) 0.068(3) Uani 0.7 1 d D . P A 1
H55A H 0.624111 0.488070 0.456924 0.103 Uiso 0.7 1 calc R U P A 1
H55B H 0.601773 0.500790 0.541095 0.103 Uiso 0.7 1 calc R U P A 1
H55C H 0.713578 0.510736 0.539603 0.103 Uiso 0.7 1 calc R U P A 1
C58 C 0.7001(10) 0.5052(4) 0.2796(9) 0.0755(13) Uani 0.7 1 d . . P A 1
H58 H 0.649989 0.516553 0.226507 0.091 Uiso 0.7 1 calc R U P A 1
C59 C 0.7486(9) 0.4619(4) 0.2813(8) 0.0755(13) Uani 0.7 1 d . . P A 1
H59 H 0.725981 0.443931 0.229784 0.091 Uiso 0.7 1 calc R U P A 1
C60 C 0.8201(9) 0.4465(4) 0.3484(8) 0.0755(13) Uani 0.7 1 d . . P A 1
H60 H 0.850598 0.417518 0.347755 0.091 Uiso 0.7 1 calc R U P A 1
N8A N 0.6687(14) 0.5440(5) 0.3886(11) 0.0442(11) Uani 0.3 1 d . . P A 2
C64A C 0.7779(16) 0.5319(4) 0.3058(14) 0.0755(13) Uani 0.3 1 d G . P A 2
H64A H 0.780257 0.563755 0.294836 0.091 Uiso 0.3 1 calc R U P A 2
C63A C 0.7242(17) 0.5164(6) 0.3551(14) 0.0755(13) Uani 0.3 1 d G . P A 2
C68A C 0.7208(15) 0.4698(6) 0.3713(13) 0.0755(13) Uani 0.3 1 d G . P A 2
H68A H 0.684054 0.459271 0.404950 0.091 Uiso 0.3 1 calc R U P A 2
C67A C 0.7710(14) 0.4387(4) 0.3381(13) 0.0755(13) Uani 0.3 1 d G . P A 2
H67A H 0.768652 0.406857 0.349073 0.091 Uiso 0.3 1 calc R U P A 2
C66A C 0.8247(14) 0.4542(5) 0.2888(12) 0.0755(13) Uani 0.3 1 d G . P A 2
H66A H 0.859053 0.432891 0.266077 0.091 Uiso 0.3 1 calc R U P A 2
C65A C 0.8282(14) 0.5008(6) 0.2727(12) 0.0755(13) Uani 0.3 1 d G . P A 2
H65A H 0.864856 0.511340 0.238958 0.091 Uiso 0.3 1 calc R U P A 2
C56A C 0.5075(16) 0.6384(6) 0.3948(12) 0.0320(12) Uani 0.3 1 d D . P A 2
C52A C 0.6232(17) 0.5841(6) 0.3597(12) 0.0320(12) Uani 0.3 1 d D . P A 2
N7A N 0.6489(14) 0.5280(6) 0.4595(11) 0.0442(11) Uani 0.3 1 d . . P A 2
C53A C 0.5624(17) 0.5954(7) 0.4070(13) 0.0354(15) Uani 0.3 1 d . . P A 2
O8A O 0.5184(18) 0.6689(7) 0.3460(16) 0.022(4) Uani 0.3 1 d D . P A 2
O7A O 0.630(2) 0.6050(9) 0.2960(16) 0.033(5) Uani 0.3 1 d D . P A 2
C55A C 0.556(2) 0.5523(8) 0.5490(16) 0.068(3) Uani 0.3 1 d D . P A 2
H55D H 0.488074 0.537743 0.531340 0.103 Uiso 0.3 1 calc R U P A 2
H55E H 0.554997 0.582198 0.575451 0.103 Uiso 0.3 1 calc R U P A 2
H55F H 0.609007 0.532785 0.591333 0.103 Uiso 0.3 1 calc R U P A 2
C57A C 0.4301(10) 0.6473(5) 0.4344(9) 0.0469(8) Uani 0.3 1 d G . P A 2
C58A C 0.4213(11) 0.6923(4) 0.4583(10) 0.0469(8) Uani 0.3 1 d G . P A 2
H58A H 0.466189 0.715297 0.452350 0.056 Uiso 0.3 1 calc R U P A 2
C59A C 0.3469(12) 0.7036(4) 0.4908(10) 0.0469(8) Uani 0.3 1 d G . P A 2
H59A H 0.340913 0.734345 0.507143 0.056 Uiso 0.3 1 calc R U P A 2
C60A C 0.2812(10) 0.6700(5) 0.4995(9) 0.0469(8) Uani 0.3 1 d G . P A 2
H60A H 0.230367 0.677700 0.521757 0.056 Uiso 0.3 1 calc R U P A 2
C61A C 0.2900(10) 0.6250(4) 0.4756(9) 0.0469(8) Uani 0.3 1 d G . P A 2
H61A H 0.245098 0.602007 0.481578 0.056 Uiso 0.3 1 calc R U P A 2
C62A C 0.3644(11) 0.6137(4) 0.4431(9) 0.0469(8) Uani 0.3 1 d G . P A 2
H62A H 0.370374 0.582958 0.426785 0.056 Uiso 0.3 1 calc R U P A 2
C54A C 0.582(3) 0.5589(13) 0.472(2) 0.0354(15) Uani 0.3 1 d D . P A 2
C3S C 0.0363(12) 0.4815(5) 0.3225(11) 0.067(2) Uani 0.5 1 d D . P B 1
C4S C -0.0158(11) 0.5264(4) 0.2945(11) 0.067(2) Uani 0.5 1 d D . P B 1
H4SA H 0.001487 0.538764 0.247348 0.101 Uiso 0.5 1 calc R U P B 1
H4SB H 0.007821 0.547757 0.343689 0.101 Uiso 0.5 1 calc R U P B 1
H4SC H -0.091175 0.522355 0.274042 0.101 Uiso 0.5 1 calc R U P B 1
C3SA C 0.095(3) 0.4702(9) 0.348(2) 0.067(2) Uani 0.25 1 d D . P C 2
N2SA N 0.068(3) 0.4352(8) 0.321(2) 0.067(2) Uani 0.25 1 d D . P C 2
C4SA C 0.114(2) 0.5148(8) 0.392(2) 0.067(2) Uani 0.25 1 d D . P C 2
H4SD H 0.090349 0.539362 0.348710 0.101 Uiso 0.25 1 calc R U P C 2
H4SE H 0.188384 0.518337 0.426811 0.101 Uiso 0.25 1 calc R U P C 2
H4SF H 0.075724 0.516646 0.430297 0.101 Uiso 0.25 1 calc R U P C 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 O6 2.418(3) . ?
Gd1 O5 2.345(3) . ?
Gd1 O4 2.390(3) 4_675 ?
Gd1 O3 2.362(3) 4_675 ?
Gd1 O1 2.354(4) . ?
Gd1 O2 2.384(3) . ?
Gd1 O8 2.430(9) . ?
Gd1 O7 2.329(12) . ?
Gd1 O8A 2.44(2) . ?
Gd1 O7A 2.26(2) . ?
Ag1 N3 2.125(4) . ?
Ag1 N5 2.113(4) . ?
O6 C39 1.250(6) . ?
O5 C35 1.259(6) . ?
O4 C22 1.250(6) . ?
O3 C18 1.258(6) . ?
O1 C1 1.266(6) . ?
O2 C5 1.253(6) . ?
O8 C56 1.255(9) . ?
N4 N3 1.395(5) . ?
N4 C29 1.414(6) . ?
N4 C18 1.369(6) . ?
N3 C20 1.316(6) . ?
N6 N5 1.392(6) . ?
N6 C35 1.368(6) . ?
N6 C46 1.409(6) . ?
N2 N1 1.400(6) . ?
N2 C1 1.375(6) . ?
N2 C12 1.419(6) . ?
O7 C52 1.268(9) . ?
N5 C37 1.323(6) . ?
N1 C3 1.317(7) . ?
C29 C30 1.374(7) . ?
C29 C34 1.385(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(8) . ?
C20 C19 1.431(7) . ?
C20 C21 1.484(7) . ?
C35 C36 1.441(7) . ?
C18 C19 1.421(6) . ?
C39 C36 1.411(7) . ?
C39 C40 1.492(7) . ?
C19 C22 1.421(6) . ?
C36 C37 1.415(7) . ?
C46 C51 1.393(7) . ?
C46 C47 1.385(7) . ?
C3 C4 1.493(7) . ?
C3 C2 1.430(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.375(7) . ?
C37 C38 1.491(7) . ?
C1 C2 1.429(7) . ?
C22 C23 1.495(7) . ?
C12 C13 1.395(7) . ?
C12 C17 1.394(8) . ?
C6 C7 1.389(7) . ?
C6 C5 1.497(7) . ?
C6 C11 1.384(7) . ?
C40 C45 1.382(8) . ?
C40 C41 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C23 C24 1.365(8) . ?
C23 C28 1.373(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C2 1.407(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.365(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.373(9) . ?
C54 C53 1.431(14) . ?
C54 N7 1.344(13) . ?
C54 C55 1.479(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.367(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.375(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9500 . ?
C1S C2S 1.445(9) . ?
C1S N1S 1.138(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C49 H49 0.9500 . ?
N8 C63 1.391(8) . ?
N8 C52 1.345(10) . ?
N8 N7 1.421(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.385(9) . ?
C8 H8 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.391(9) . ?
C56 C53 1.412(11) . ?
C56 C57 1.530(14) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C52 C53 1.411(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.365(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.362(10) . ?
C57 C62 1.420(18) . ?
C57 C58 1.324(18) . ?
C42 H42 0.9500 . ?
C27 H27 0.9500 . ?
N2S C3S 1.108(13) . ?
C62 H62 0.9500 . ?
C62 C61 1.388(14) . ?
C61 H61 0.9500 . ?
C61 C60 1.416(17) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.429(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.258(15) . ?
C60 H60 0.9500 . ?
N8A C63A 1.38(2) . ?
N8A C52A 1.33(2) . ?
N8A N7A 1.40(2) . ?
C64A H64A 0.9500 . ?
C64A C63A 1.3900 . ?
C64A C65A 1.3900 . ?
C63A C68A 1.3900 . ?
C68A H68A 0.9500 . ?
C68A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C56A C53A 1.44(3) . ?
C56A O8A 1.257(15) . ?
C56A C57A 1.50(2) . ?
C52A C53A 1.41(3) . ?
C52A O7A 1.264(15) . ?
N7A C54A 1.37(3) . ?
C53A C54A 1.46(3) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C55A C54A 1.486(18) . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C3S C4S 1.482(13) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3SA N2SA 1.118(16) . ?
C3SA C4SA 1.469(16) . ?
C4SA H4SD 0.9800 . ?
C4SA H4SE 0.9800 . ?
C4SA H4SF 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
O6 Gd1 O8 78.8(3) . . ?
O6 Gd1 O8A 74.3(7) . . ?
O5 Gd1 O6 73.48(12) . . ?
O5 Gd1 O4 116.09(12) . 4_675 ?
O5 Gd1 O3 71.10(11) . 4_675 ?
O5 Gd1 O1 144.09(12) . . ?
O5 Gd1 O2 81.25(12) . . ?
O5 Gd1 O8 145.7(2) . . ?
O5 Gd1 O8A 70.2(5) . . ?
O4 Gd1 O6 73.77(11) 4_675 . ?
O4 Gd1 O8 73.7(3) 4_675 . ?
O4 Gd1 O8A 143.5(5) 4_675 . ?
O3 Gd1 O6 111.38(12) 4_675 . ?
O3 Gd1 O4 72.26(11) 4_675 4_675 ?
O3 Gd1 O2 78.40(12) 4_675 . ?
O3 Gd1 O8 139.5(2) 4_675 . ?
O3 Gd1 O8A 137.1(4) 4_675 . ?
O1 Gd1 O6 138.79(11) . . ?
O1 Gd1 O4 72.59(12) . 4_675 ?
O1 Gd1 O3 79.91(12) . 4_675 ?
O1 Gd1 O2 72.38(12) . . ?
O1 Gd1 O8 69.4(2) . . ?
O1 Gd1 O8A 125.1(6) . . ?
O2 Gd1 O6 147.36(12) . . ?
O2 Gd1 O4 137.39(11) . 4_675 ?
O2 Gd1 O8 114.7(3) . . ?
O2 Gd1 O8A 78.0(6) . . ?
O7 Gd1 O6 77.0(3) . . ?
O7 Gd1 O5 82.1(2) . . ?
O7 Gd1 O4 138.5(3) . 4_675 ?
O7 Gd1 O3 147.3(2) . 4_675 ?
O7 Gd1 O1 115.4(3) . . ?
O7 Gd1 O2 79.4(3) . . ?
O7 Gd1 O8 72.2(3) . . ?
O7A Gd1 O6 72.3(8) . . ?
O7A Gd1 O5 134.3(5) . . ?
O7A Gd1 O3 150.9(4) . 4_675 ?
O7A Gd1 O1 80.0(6) . . ?
O7A Gd1 O2 114.8(9) . . ?
O7A Gd1 O8A 72.0(6) . . ?
N5 Ag1 N3 163.98(17) . . ?
C39 O6 Gd1 134.9(3) . . ?
C35 O5 Gd1 125.9(3) . . ?
C22 O4 Gd1 135.5(3) . 4_576 ?
C18 O3 Gd1 125.0(3) . 4_576 ?
C1 O1 Gd1 131.0(3) . . ?
C5 O2 Gd1 138.6(3) . . ?
C56 O8 Gd1 135.8(6) . . ?
N3 N4 C29 122.2(4) . . ?
C18 N4 N3 110.3(4) . . ?
C18 N4 C29 127.4(4) . . ?
N4 N3 Ag1 123.8(3) . . ?
C20 N3 Ag1 128.4(3) . . ?
C20 N3 N4 107.7(4) . . ?
N5 N6 C46 120.3(4) . . ?
C35 N6 N5 111.4(4) . . ?
C35 N6 C46 128.0(4) . . ?
N1 N2 C12 119.0(4) . . ?
C1 N2 N1 111.0(4) . . ?
C1 N2 C12 129.5(4) . . ?
C52 O7 Gd1 129.5(9) . . ?
N6 N5 Ag1 116.6(3) . . ?
C37 N5 Ag1 132.2(4) . . ?
C37 N5 N6 106.8(4) . . ?
C3 N1 N2 105.8(4) . . ?
C30 C29 N4 120.0(4) . . ?
C30 C29 C34 119.8(5) . . ?
C34 C29 N4 120.0(4) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.3(5) . . ?
C31 C30 H30 120.3 . . ?
N3 C20 C19 110.1(4) . . ?
N3 C20 C21 119.0(4) . . ?
C19 C20 C21 130.6(4) . . ?
O5 C35 N6 123.4(4) . . ?
O5 C35 C36 131.1(4) . . ?
N6 C35 C36 105.4(4) . . ?
O3 C18 N4 122.3(4) . . ?
O3 C18 C19 131.3(4) . . ?
N4 C18 C19 106.3(4) . . ?
O6 C39 C36 122.8(5) . . ?
O6 C39 C40 116.6(4) . . ?
C36 C39 C40 120.7(5) . . ?
C18 C19 C20 105.5(4) . . ?
C18 C19 C22 121.2(4) . . ?
C22 C19 C20 133.2(5) . . ?
C39 C36 C35 121.7(5) . . ?
C39 C36 C37 132.9(5) . . ?
C37 C36 C35 105.4(4) . . ?
C51 C46 N6 119.3(5) . . ?
C47 C46 N6 119.9(5) . . ?
C47 C46 C51 120.8(5) . . ?
N1 C3 C4 118.6(5) . . ?
N1 C3 C2 112.7(4) . . ?
C2 C3 C4 128.6(5) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
N5 C37 C36 111.1(5) . . ?
N5 C37 C38 118.2(5) . . ?
C36 C37 C38 130.6(5) . . ?
O1 C1 N2 122.8(5) . . ?
O1 C1 C2 130.4(5) . . ?
N2 C1 C2 106.7(4) . . ?
O4 C22 C19 121.3(5) . . ?
O4 C22 C23 115.6(4) . . ?
C19 C22 C23 123.1(4) . . ?
C13 C12 N2 121.1(5) . . ?
C17 C12 N2 119.5(5) . . ?
C17 C12 C13 119.4(5) . . ?
C7 C6 C5 119.4(5) . . ?
C11 C6 C7 119.2(5) . . ?
C11 C6 C5 120.9(5) . . ?
C45 C40 C39 121.1(5) . . ?
C45 C40 C41 119.3(5) . . ?
C41 C40 C39 119.4(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 C28 119.9(6) . . ?
C28 C23 C22 121.1(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 115.2(5) . . ?
O2 C5 C2 123.1(5) . . ?
C2 C5 C6 121.7(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.6(5) . . ?
C50 C51 H51 120.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(5) . . ?
C32 C33 H33 119.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 H14 119.3 . . ?
C53 C54 C55 135.4(9) . . ?
N7 C54 C53 109.6(10) . . ?
N7 C54 C55 114.9(9) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(6) . . ?
C48 C47 H47 120.6 . . ?
C1 C2 C3 103.9(4) . . ?
C5 C2 C3 135.2(5) . . ?
C5 C2 C1 120.9(5) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H50 119.9 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(6) . . ?
C49 C48 H48 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.5(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N1S C1S C2S 178.7(7) . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C50 C49 C48 120.0(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C63 N8 N7 118.0(6) . . ?
C52 N8 C63 130.1(7) . . ?
C52 N8 N7 111.4(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.2 . . ?
C40 C45 H45 119.9 . . ?
C40 C45 C44 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(6) . . ?
C42 C41 H41 120.1 . . ?
O8 C56 C53 122.0(8) . . ?
O8 C56 C57 115.8(8) . . ?
C53 C56 C57 122.1(8) . . ?
C64 C63 N8 120.8(5) . . ?
C64 C63 C68 120.0 . . ?
C68 C63 N8 119.1(5) . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C68 H68 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
O7 C52 N8 124.5(9) . . ?
O7 C52 C53 128.8(8) . . ?
N8 C52 C53 106.7(7) . . ?
C56 C53 C54 129.4(8) . . ?
C52 C53 C54 106.5(8) . . ?
C52 C53 C56 123.2(8) . . ?
C23 C28 H28 120.3 . . ?
C23 C28 C27 119.5(7) . . ?
C27 C28 H28 120.3 . . ?
C54 N7 N8 105.8(8) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(7) . . ?
C27 C26 H26 119.2 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.6(7) . . ?
C43 C44 H44 120.2 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.4(7) . . ?
C42 C43 H43 119.3 . . ?
C62 C57 C56 122.5(12) . . ?
C58 C57 C56 117.7(11) . . ?
C58 C57 C62 119.7(11) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(7) . . ?
C43 C42 H42 120.2 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.1(8) . . ?
C26 C27 H27 120.5 . . ?
C57 C62 H62 121.5 . . ?
C61 C62 C57 116.9(12) . . ?
C61 C62 H62 121.5 . . ?
C62 C61 H61 119.2 . . ?
C62 C61 C60 121.6(12) . . ?
C60 C61 H61 119.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(12) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.5(13) . . ?
C60 C59 H59 118.8 . . ?
C61 C60 H60 120.6 . . ?
C59 C60 C61 118.8(12) . . ?
C59 C60 H60 120.6 . . ?
C63A N8A N7A 118.6(16) . . ?
C52A N8A C63A 129.1(18) . . ?
C52A N8A N7A 112.1(17) . . ?
C63A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
N8A C63A C64A 124.9(14) . . ?
N8A C63A C68A 115.1(14) . . ?
C68A C63A C64A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C63A C68A C67A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C53A C56A C57A 121.8(14) . . ?
O8A C56A C53A 120.9(19) . . ?
O8A C56A C57A 117.1(17) . . ?
N8A C52A C53A 108.1(16) . . ?
O7A C52A N8A 123(2) . . ?
O7A C52A C53A 128.6(19) . . ?
C54A N7A N8A 106.1(18) . . ?
C56A C53A C54A 132(2) . . ?
C52A C53A C56A 121.9(17) . . ?
C52A C53A C54A 105.3(19) . . ?
C56A O8A Gd1 132.6(17) . . ?
C52A O7A Gd1 135.5(15) . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
C58A C57A C56A 116.9(11) . . ?
C58A C57A C62A 120.0 . . ?
C62A C57A C56A 123.0(11) . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
N7A C54A C53A 108.2(19) . . ?
N7A C54A C55A 117(3) . . ?
C53A C54A C55A 134(3) . . ?
N2S C3S C4S 177(2) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N2SA C3SA C4SA 168(4) . . ?
C3SA C4SA H4SD 109.5 . . ?
C3SA C4SA H4SE 109.5 . . ?
C3SA C4SA H4SF 109.5 . . ?
H4SD C4SA H4SE 109.5 . . ?
H4SD C4SA H4SF 109.5 . . ?
H4SE C4SA H4SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O6 C39 C36 8.9(8) . . . . ?
Gd1 O6 C39 C40 -171.8(4) . . . . ?
Gd1 O5 C35 N6 151.1(4) . . . . ?
Gd1 O5 C35 C36 -33.1(8) . . . . ?
Gd1 O4 C22 C19 12.6(8) 4_576 . . . ?
Gd1 O4 C22 C23 -168.2(3) 4_576 . . . ?
Gd1 O3 C18 N4 151.8(4) 4_576 . . . ?
Gd1 O3 C18 C19 -31.4(7) 4_576 . . . ?
Gd1 O1 C1 N2 -162.4(3) . . . . ?
Gd1 O1 C1 C2 20.8(8) . . . . ?
Gd1 O2 C5 C6 -179.0(3) . . . . ?
Gd1 O2 C5 C2 0.3(8) . . . . ?
Gd1 O8 C56 C53 -12.8(18) . . . . ?
Gd1 O8 C56 C57 163.4(10) . . . . ?
Gd1 O7 C52 N8 -144.4(7) . . . . ?
Gd1 O7 C52 C53 34.3(17) . . . . ?
Ag1 N3 C20 C19 175.7(3) . . . . ?
Ag1 N3 C20 C21 -9.6(7) . . . . ?
Ag1 N5 C37 C36 -154.5(4) . . . . ?
Ag1 N5 C37 C38 21.7(8) . . . . ?
O6 C39 C36 C35 10.1(9) . . . . ?
O6 C39 C36 C37 -168.2(6) . . . . ?
O6 C39 C40 C45 -122.3(6) . . . . ?
O6 C39 C40 C41 52.5(8) . . . . ?
O5 C35 C36 C39 3.4(9) . . . . ?
O5 C35 C36 C37 -178.0(6) . . . . ?
O4 C22 C23 C24 39.2(7) . . . . ?
O4 C22 C23 C28 -133.8(6) . . . . ?
O3 C18 C19 C20 180.0(5) . . . . ?
O3 C18 C19 C22 -3.9(9) . . . . ?
O1 C1 C2 C3 178.1(5) . . . . ?
O1 C1 C2 C5 -0.8(9) . . . . ?
O2 C5 C2 C3 171.5(6) . . . . ?
O2 C5 C2 C1 -10.0(8) . . . . ?
O8 C56 C53 C54 166.7(13) . . . . ?
O8 C56 C53 C52 -1.2(15) . . . . ?
O8 C56 C57 C62 129.8(13) . . . . ?
O8 C56 C57 C58 -47.0(17) . . . . ?
N4 N3 C20 C19 -1.2(6) . . . . ?
N4 N3 C20 C21 173.5(5) . . . . ?
N4 C29 C30 C31 176.5(5) . . . . ?
N4 C29 C34 C33 -177.8(5) . . . . ?
N4 C18 C19 C20 -2.8(6) . . . . ?
N4 C18 C19 C22 173.3(5) . . . . ?
N3 N4 C29 C30 143.2(5) . . . . ?
N3 N4 C29 C34 -41.1(7) . . . . ?
N3 N4 C18 O3 179.7(4) . . . . ?
N3 N4 C18 C19 2.2(6) . . . . ?
N3 C20 C19 C18 2.5(6) . . . . ?
N3 C20 C19 C22 -172.9(5) . . . . ?
N6 N5 C37 C36 0.1(6) . . . . ?
N6 N5 C37 C38 176.3(5) . . . . ?
N6 C35 C36 C39 179.7(5) . . . . ?
N6 C35 C36 C37 -1.6(6) . . . . ?
N6 C46 C51 C50 -176.8(5) . . . . ?
N6 C46 C47 C48 175.7(5) . . . . ?
N2 N1 C3 C4 -177.0(5) . . . . ?
N2 N1 C3 C2 -0.2(6) . . . . ?
N2 C1 C2 C3 0.9(6) . . . . ?
N2 C1 C2 C5 -178.0(5) . . . . ?
N2 C12 C13 C14 177.5(5) . . . . ?
N2 C12 C17 C16 -177.1(5) . . . . ?
O7 C52 C53 C54 179.4(13) . . . . ?
O7 C52 C53 C56 -10.3(16) . . . . ?
N5 N6 C35 O5 178.5(5) . . . . ?
N5 N6 C35 C36 1.8(6) . . . . ?
N5 N6 C46 C51 -40.3(7) . . . . ?
N5 N6 C46 C47 141.8(5) . . . . ?
N1 N2 C1 O1 -178.5(4) . . . . ?
N1 N2 C1 C2 -1.1(6) . . . . ?
N1 N2 C12 C13 170.4(5) . . . . ?
N1 N2 C12 C17 -10.0(7) . . . . ?
N1 C3 C2 C1 -0.5(6) . . . . ?
N1 C3 C2 C5 178.2(6) . . . . ?
C29 N4 N3 Ag1 -0.5(6) . . . . ?
C29 N4 N3 C20 176.6(5) . . . . ?
C29 N4 C18 O3 2.6(8) . . . . ?
C29 N4 C18 C19 -174.9(5) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C29 C34 C33 C32 2.3(9) . . . . ?
C30 C29 C34 C33 -2.0(8) . . . . ?
C30 C31 C32 C33 -0.2(11) . . . . ?
C20 C19 C22 O4 -170.4(5) . . . . ?
C20 C19 C22 C23 10.5(9) . . . . ?
C35 N6 N5 Ag1 158.0(3) . . . . ?
C35 N6 N5 C37 -1.2(6) . . . . ?
C35 N6 C46 C51 132.0(6) . . . . ?
C35 N6 C46 C47 -45.9(8) . . . . ?
C35 C36 C37 N5 0.9(6) . . . . ?
C35 C36 C37 C38 -174.7(6) . . . . ?
C18 N4 N3 Ag1 -177.8(3) . . . . ?
C18 N4 N3 C20 -0.7(6) . . . . ?
C18 N4 C29 C30 -40.0(7) . . . . ?
C18 N4 C29 C34 135.7(5) . . . . ?
C18 C19 C22 O4 14.8(8) . . . . ?
C18 C19 C22 C23 -164.3(5) . . . . ?
C39 C36 C37 N5 179.4(6) . . . . ?
C39 C36 C37 C38 3.8(11) . . . . ?
C39 C40 C45 C44 174.5(5) . . . . ?
C39 C40 C41 C42 -175.5(6) . . . . ?
C19 C22 C23 C24 -141.7(5) . . . . ?
C19 C22 C23 C28 45.3(8) . . . . ?
C36 C39 C40 C45 57.0(8) . . . . ?
C36 C39 C40 C41 -128.2(6) . . . . ?
C46 N6 N5 Ag1 -28.5(6) . . . . ?
C46 N6 N5 C37 172.3(5) . . . . ?
C46 N6 C35 O5 5.6(8) . . . . ?
C46 N6 C35 C36 -171.1(5) . . . . ?
C46 C51 C50 C49 1.2(8) . . . . ?
C46 C47 C48 C49 1.0(10) . . . . ?
C34 C29 C30 C31 0.7(8) . . . . ?
C34 C33 C32 C31 -1.2(11) . . . . ?
C1 N2 N1 C3 0.8(6) . . . . ?
C1 N2 C12 C13 -19.1(9) . . . . ?
C1 N2 C12 C17 160.5(5) . . . . ?
C22 C23 C24 C25 -174.8(5) . . . . ?
C22 C23 C28 C27 174.0(6) . . . . ?
C12 N2 N1 C3 173.0(5) . . . . ?
C12 N2 C1 O1 10.3(9) . . . . ?
C12 N2 C1 C2 -172.2(5) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C12 C17 C16 C15 -1.5(9) . . . . ?
C6 C7 C8 C9 -3.8(10) . . . . ?
C6 C5 C2 C3 -9.3(9) . . . . ?
C6 C5 C2 C1 169.2(5) . . . . ?
C6 C11 C10 C9 -0.9(9) . . . . ?
C40 C39 C36 C35 -169.2(5) . . . . ?
C40 C39 C36 C37 12.6(10) . . . . ?
C40 C45 C44 C43 0.9(10) . . . . ?
C40 C41 C42 C43 1.0(12) . . . . ?
C13 C12 C17 C16 2.5(9) . . . . ?
C13 C14 C15 C16 0.1(10) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C23 C28 C27 C26 -0.3(11) . . . . ?
C7 C6 C5 O2 -50.1(7) . . . . ?
C7 C6 C5 C2 130.6(6) . . . . ?
C7 C6 C11 C10 0.1(8) . . . . ?
C4 C3 C2 C1 176.0(5) . . . . ?
C4 C3 C2 C5 -5.3(10) . . . . ?
C5 C6 C7 C8 174.4(5) . . . . ?
C5 C6 C11 C10 -171.9(5) . . . . ?
C21 C20 C19 C18 -171.4(5) . . . . ?
C21 C20 C19 C22 13.2(10) . . . . ?
C17 C12 C13 C14 -2.1(8) . . . . ?
C17 C16 C15 C14 0.3(10) . . . . ?
C51 C46 C47 C48 -2.1(9) . . . . ?
C51 C50 C49 C48 -2.3(10) . . . . ?
C24 C23 C28 C27 1.1(10) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
C47 C46 C51 C50 1.0(8) . . . . ?
C47 C48 C49 C50 1.2(11) . . . . ?
C11 C6 C7 C8 2.3(9) . . . . ?
C11 C6 C5 O2 121.9(6) . . . . ?
C11 C6 C5 C2 -57.4(7) . . . . ?
C11 C10 C9 C8 -0.7(10) . . . . ?
C10 C9 C8 C7 3.0(10) . . . . ?
N8 C63 C64 C65 -176.0(6) . . . . ?
N8 C63 C68 C67 176.0(6) . . . . ?
N8 C52 C53 C54 -1.7(11) . . . . ?
N8 C52 C53 C56 168.6(8) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C45 C40 C41 C42 -0.6(10) . . . . ?
C45 C44 C43 C42 -0.5(12) . . . . ?
C41 C40 C45 C44 -0.3(9) . . . . ?
C56 C57 C62 C61 -179.7(11) . . . . ?
C56 C57 C58 C59 -176.9(10) . . . . ?
C63 N8 C52 O7 7.8(16) . . . . ?
C63 N8 C52 C53 -171.1(8) . . . . ?
C63 N8 N7 C54 173.7(9) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C52 N8 C63 C64 -29.7(11) . . . . ?
C52 N8 C63 C68 154.4(7) . . . . ?
C52 N8 N7 C54 0.8(11) . . . . ?
C53 C54 N7 N8 -1.8(13) . . . . ?
C53 C56 C57 C62 -54.1(16) . . . . ?
C53 C56 C57 C58 129.2(12) . . . . ?
C28 C23 C24 C25 -1.7(9) . . . . ?
N7 C54 C53 C56 -167.3(10) . . . . ?
N7 C54 C53 C52 2.3(14) . . . . ?
N7 N8 C63 C64 159.0(5) . . . . ?
N7 N8 C63 C68 -17.0(9) . . . . ?
N7 N8 C52 O7 179.6(11) . . . . ?
N7 N8 C52 C53 0.6(9) . . . . ?
C44 C43 C42 C41 -0.4(12) . . . . ?
C57 C56 C53 C54 -9.2(17) . . . . ?
C57 C56 C53 C52 -177.1(10) . . . . ?
C57 C62 C61 C60 -2.0(19) . . . . ?
C57 C58 C59 C60 -5(2) . . . . ?
C62 C57 C58 C59 6(2) . . . . ?
C62 C61 C60 C59 4(2) . . . . ?
C55 C54 C53 C56 9(2) . . . . ?
C55 C54 C53 C52 178.7(16) . . . . ?
C55 C54 N7 N8 -179.1(11) . . . . ?
C58 C57 C62 C61 -3(2) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
N8A C63A C68A C67A 178(2) . . . . ?
N8A C52A C53A C56A 176.3(18) . . . . ?
N8A C52A C53A C54A 4(3) . . . . ?
N8A C52A O7A Gd1 168(2) . . . . ?
N8A N7A C54A C53A -1(3) . . . . ?
N8A N7A C54A C55A -174(3) . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C63A N8A C52A C53A 171(2) . . . . ?
C63A N8A C52A O7A -5(4) . . . . ?
C63A N8A N7A C54A -172(2) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C63A C68A C67A C66A 0.0 . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C67A C66A C65A C64A 0.0 . . . . ?
C65A C64A C63A N8A -178(2) . . . . ?
C65A C64A C63A C68A 0.0 . . . . ?
C56A C53A C54A N7A -173(2) . . . . ?
C56A C53A C54A C55A -2(6) . . . . ?
C56A C57A C58A C59A 176.3(14) . . . . ?
C56A C57A C62A C61A -176.1(15) . . . . ?
C52A N8A C63A C64A 27(3) . . . . ?
C52A N8A C63A C68A -151.1(19) . . . . ?
C52A N8A N7A C54A 4(3) . . . . ?
C52A C53A C54A N7A -1(3) . . . . ?
C52A C53A C54A C55A 170(4) . . . . ?
N7A N8A C63A C64A -158.4(15) . . . . ?
N7A N8A C63A C68A 24(2) . . . . ?
N7A N8A C52A C53A -5(2) . . . . ?
N7A N8A C52A O7A -180(2) . . . . ?
C53A C56A O8A Gd1 33(4) . . . . ?
C53A C56A C57A C58A 148.0(15) . . . . ?
C53A C56A C57A C62A -36(2) . . . . ?
C53A C52A O7A Gd1 -6(5) . . . . ?
O8A C56A C53A C52A -6(3) . . . . ?
O8A C56A C53A C54A 165(3) . . . . ?
O8A C56A C57A C58A -36(2) . . . . ?
O8A C56A C57A C62A 140.1(19) . . . . ?
O7A C52A C53A C56A -9(4) . . . . ?
O7A C52A C53A C54A 178(3) . . . . ?
C57A C56A C53A C52A 170.2(18) . . . . ?
C57A C56A C53A C54A -19(4) . . . . ?
C57A C56A O8A Gd1 -143.0(16) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?

_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_ag_eu
_database_code_depnum_ccdc_archive 'CCDC 2374233'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H52 Ag Eu N8 O8, 1.75(C2 H3 N)'
_chemical_formula_sum            'C71.50 H57.25 Ag Eu N9.75 O8'
_chemical_formula_weight         1440.85
_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'
Ag Ag -0.8971 1.1015 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0434(8)
_cell_length_b                   29.1528(16)
_cell_length_c                   16.7937(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.8130(10)
_cell_angle_gamma                90
_cell_volume                     6337.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1543 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8711.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2914
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.397
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART APEX II area-detector diffractometer'
_diffrn_measurement_method       Ï?-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12632
_reflns_number_total             16834
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         16834
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+8.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2S-C3S
 1.14 with sigma of 0.02
 N2S-C3S = N2SA-C3SA
 1.15 with sigma of 0.002
 C4SA-C3SA
 1.45 with sigma of 0.002
 C3S-N2S
 1.137 with sigma of 0.01
 N2SA-C3SA
 1.15 with sigma of 0.002
 C3S-C4S
 1.456 with sigma of 0.01
 C4S-N2S
 2.593 with sigma of 0.02
 N7A-N8A
 1.4 with sigma of 0.02
 N8A-C52A
 1.38 with sigma of 0.02
 C52A-C53A
 1.43 with sigma of 0.02
 C54A-C53A
 1.43 with sigma of 0.02
 N7A-C54A
 1.31 with sigma of 0.02
 C54A-C55A
 1.51 with sigma of 0.02
 N2S-C4S
 2.6 with sigma of 0.02
 C4SA-N2SA
 2.61 with sigma of 0.002
 N2SA-C4SA
 2.6 with sigma of 0.002
 N2S-C4S
 2.59 with sigma of 0.04
 N2SA-C4SA
 2.59 with sigma of 0.04
 O8A-C56A \\sim O8-C56 \\sim O7A-C52A \\sim O7-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2S \\sim C3S \\sim C4S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C4SA) \\sim Ueq, Uanis(N2SA) \\sim Ueq, Uanis(C3SA) \\sim Ueq, Uanis(C4S)
\\sim Ueq, Uanis(N2S) \\sim Ueq, Uanis(C3S) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(O8A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(N8A)
\\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(N7A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C55A)
\\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C57A) \\sim Ueq,
Uanis(C67A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C63A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.006 and sigma for terminal atoms of 0.012
Uanis(C67A) = Uanis(C68A) = Uanis(C66A)
Uanis(C4SA) = Uanis(C4S)
Uanis(C3SA) = Uanis(C3S)
4. Rigid body (RIGU) restrains
 N2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O7(0.8) O8(0.8) N8(0.8) N7(0.8) C52(0.8) C53(0.8) C54(0.8)
 C56(0.8) C58(0.8) H58(0.8) C59(0.8) H59(0.8) C60(0.8) H60(0.8) C61(0.8)
 H61(0.8) C62(0.8) H62(0.8) C63(0.8) C64(0.8) H64(0.8) C65(0.8) H65(0.8)
 C66(0.8) H66(0.8) C67(0.8) H67(0.8) C68(0.8) H68(0.8) C55(0.8) H55A(0.8)
 H55B(0.8) H55C(0.8) N2S(0.5) C3S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
 O8A(0.2) N8A(0.2) C56A(0.2) N7A(0.2) C52A(0.2) C57(0.8) C64A(0.2) H64A(0.2)
 C65A(0.2) H65A(0.2) C66A(0.2) H66A(0.2) C67A(0.2) H67A(0.2) C68A(0.2)
 H68A(0.2) C63A(0.2) C55A(0.2) H55D(0.2) H55E(0.2) H55F(0.2) O7A(0.2) C53A(0.2)
 C60A(0.2) H60A(0.2) C59A(0.2) H59A(0.2) C58A(0.2) H58A(0.2) C57A(0.2)
 C62A(0.2) H62A(0.2) C61A(0.2) H61A(0.2) C54A(0.2) N2SA(0.25) C3SA(0.25)
 C4SA(0.25) H4SD(0.25) H4SE(0.25) H4SF(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C51(H51), C50(H50), C49(H49), C48(H48), C47(H47), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C64A(H64A), C65A(H65A), C66A(H66A), C67A(H67A), C68A(H68A),
  C60A(H60A), C59A(H59A), C58A(H58A), C62A(H62A), C61A(H61A)
6.b Fitted hexagon refined as free rotating group:
 C64A(C65A,C66A,C67A,C68A,C63A), C60A(C59A,C58A,C57A,C62A,C61A)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C55(H55A,H55B,H55C), C38(H38A,H38B,H38C), C21(H21A,H21B,
 H21C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C55A(H55D,H55E,H55F),
 C4SA(H4SD,H4SE,H4SF)
;
_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 0.44570(2) 0.66534(2) 0.78668(2) 0.01593(5) Uani 1 1 d . . . . .
Ag1 Ag 0.37925(2) 0.76321(2) 1.17663(2) 0.03045(8) Uani 1 1 d . . . . .
O1 O 0.28302(18) 0.67173(8) 0.79650(15) 0.0211(5) Uani 1 1 d . . . . .
O2 O 0.37526(19) 0.73958(8) 0.73233(15) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.1458(2) 0.70432(9) 0.82041(18) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.0955(2) 0.74699(10) 0.80916(19) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.2266(3) 0.70576(11) 0.7935(2) 0.0186(7) Uani 1 1 d . . . . .
C2 C 0.2280(3) 0.75164(11) 0.7634(2) 0.0200(7) Uani 1 1 d . . . . .
C3 C 0.1448(3) 0.77430(11) 0.7758(2) 0.0203(7) Uani 1 1 d . . . . .
C5 C 0.3003(3) 0.76452(11) 0.7271(2) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.2924(3) 0.80901(11) 0.6801(2) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.3799(3) 0.83658(12) 0.7018(2) 0.0264(8) Uani 1 1 d . . . . .
H7 H 0.440135 0.828895 0.748437 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3768(3) 0.87554(13) 0.6534(3) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.433651 0.895022 0.669506 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2893(3) 0.88536(14) 0.5812(3) 0.0343(10) Uani 1 1 d . . . . .
H9 H 0.288649 0.910724 0.547395 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2034(3) 0.85813(14) 0.5589(3) 0.0308(9) Uani 1 1 d . . . . .
H10 H 0.144659 0.865196 0.510397 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2039(3) 0.81995(13) 0.6086(2) 0.0255(8) Uani 1 1 d . . . . .
H11 H 0.145153 0.801764 0.593974 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1175(3) 0.66889(11) 0.8655(2) 0.0205(7) Uani 1 1 d . . . . .
C13 C 0.1544(3) 0.62416(12) 0.8671(2) 0.0241(8) Uani 1 1 d . . . . .
H13 H 0.195739 0.616909 0.836984 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1285(3) 0.59083(13) 0.9139(3) 0.0298(9) Uani 1 1 d . . . . .
H14 H 0.152991 0.561072 0.915338 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0668(3) 0.60121(14) 0.9585(3) 0.0321(9) Uani 1 1 d . . . . .
H15 H 0.050924 0.578682 0.990642 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0286(3) 0.64517(14) 0.9553(3) 0.0320(9) Uani 1 1 d . . . . .
H16 H -0.014218 0.652088 0.984258 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0541(3) 0.67889(13) 0.9089(2) 0.0264(8) Uani 1 1 d . . . . .
H17 H 0.028367 0.708456 0.906968 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1113(3) 0.82346(12) 0.7599(3) 0.0281(8) Uani 1 1 d . . . . .
H4A H 0.082890 0.829375 0.698917 0.042 Uiso 1 1 calc R U . . .
H4B H 0.169733 0.843097 0.787618 0.042 Uiso 1 1 calc R U . . .
H4C H 0.059805 0.829377 0.783070 0.042 Uiso 1 1 calc R U . . .
O7 O 0.4431(3) 0.66059(12) 0.6464(2) 0.0200(8) Uani 0.8 1 d D . P A 1
O8 O 0.3367(3) 0.60017(13) 0.7144(2) 0.0231(8) Uani 0.8 1 d D . P A 1
N8 N 0.4856(3) 0.61915(12) 0.5457(2) 0.0208(8) Uani 0.8 1 d . . P A 1
N7 N 0.4626(3) 0.57671(13) 0.5043(3) 0.0259(9) Uani 0.8 1 d . . P A 1
C52 C 0.4360(4) 0.62521(15) 0.6008(3) 0.0188(9) Uani 0.8 1 d D . P A 1
C53 C 0.3788(3) 0.58397(14) 0.5948(3) 0.0190(9) Uani 0.8 1 d . . P A 1
C54 C 0.3968(5) 0.5559(2) 0.5318(4) 0.0225(13) Uani 0.8 1 d . . P A 1
C56 C 0.3298(3) 0.57373(15) 0.6527(3) 0.0199(9) Uani 0.8 1 d D . P A 1
C58 C 0.3005(5) 0.50324(19) 0.7213(4) 0.0434(14) Uani 0.8 1 d . . P A 1
H58 H 0.350421 0.514050 0.772681 0.052 Uiso 0.8 1 calc R U P A 1
C59 C 0.2559(5) 0.4605(2) 0.7209(5) 0.0560(17) Uani 0.8 1 d . . P A 1
H59 H 0.278665 0.442441 0.770379 0.067 Uiso 0.8 1 calc R U P A 1
C60 C 0.1790(5) 0.4454(2) 0.6476(5) 0.060(2) Uani 0.8 1 d . . P A 1
H60 H 0.148223 0.417103 0.647329 0.072 Uiso 0.8 1 calc R U P A 1
C61 C 0.1458(5) 0.4722(2) 0.5726(5) 0.0532(17) Uani 0.8 1 d . . P A 1
H61 H 0.092331 0.461957 0.522830 0.064 Uiso 0.8 1 calc R U P A 1
C62 C 0.1932(4) 0.51434(18) 0.5727(4) 0.0384(13) Uani 0.8 1 d . . P A 1
H62 H 0.171871 0.532052 0.522745 0.046 Uiso 0.8 1 calc R U P A 1
C63 C 0.5622(4) 0.64674(18) 0.5335(4) 0.0239(11) Uani 0.8 1 d . . P A 1
C64 C 0.5678(5) 0.69379(18) 0.5515(5) 0.025(2) Uani 0.8 1 d . . P A 1
H64 H 0.523573 0.707181 0.574103 0.030 Uiso 0.8 1 calc R U P A 1
C65 C 0.6404(4) 0.7200(2) 0.5351(3) 0.0339(13) Uani 0.8 1 d . . P A 1
H65 H 0.644937 0.751321 0.546797 0.041 Uiso 0.8 1 calc R U P A 1
C66 C 0.7063(5) 0.7001(2) 0.5016(3) 0.0377(13) Uani 0.8 1 d . . P A 1
H66 H 0.753360 0.718077 0.489069 0.045 Uiso 0.8 1 calc R U P A 1
C67 C 0.7019(4) 0.6532(2) 0.4866(3) 0.0367(13) Uani 0.8 1 d . . P A 1
H67 H 0.747733 0.639696 0.465786 0.044 Uiso 0.8 1 calc R U P A 1
C68 C 0.6301(4) 0.62660(19) 0.5023(3) 0.0310(11) Uani 0.8 1 d . . P A 1
H68 H 0.627235 0.595177 0.492070 0.037 Uiso 0.8 1 calc R U P A 1
C55 C 0.3629(4) 0.50893(17) 0.4983(4) 0.0394(13) Uani 0.8 1 d . . P A 1
H55A H 0.291739 0.509703 0.459167 0.059 Uiso 0.8 1 calc R U P A 1
H55B H 0.370592 0.488765 0.545550 0.059 Uiso 0.8 1 calc R U P A 1
H55C H 0.404487 0.498001 0.468367 0.059 Uiso 0.8 1 calc R U P A 1
O5 O 0.49275(17) 0.70854(7) 0.91648(14) 0.0171(5) Uani 1 1 d . . . . .
O6 O 0.44703(17) 0.61483(7) 0.90033(14) 0.0175(5) Uani 1 1 d . . . . .
N6 N 0.4469(2) 0.73783(9) 1.02442(17) 0.0162(6) Uani 1 1 d . . . . .
N5 N 0.4030(2) 0.72210(9) 1.08124(18) 0.0188(6) Uani 1 1 d . . . . .
C35 C 0.4557(2) 0.70287(11) 0.9732(2) 0.0161(6) Uani 1 1 d . . . . .
C36 C 0.4194(2) 0.66269(11) 1.0009(2) 0.0164(6) Uani 1 1 d . . . . .
C37 C 0.3856(3) 0.67742(11) 1.0660(2) 0.0181(7) Uani 1 1 d . . . . .
C39 C 0.4276(2) 0.61860(11) 0.9668(2) 0.0161(6) Uani 1 1 d . . . . .
C40 C 0.4181(3) 0.57491(11) 1.0086(2) 0.0225(7) Uani 1 1 d . . . . .
C41 C 0.3697(3) 0.53804(12) 0.9549(3) 0.0329(9) Uani 1 1 d . . . . .
H41 H 0.339675 0.542031 0.895339 0.039 Uiso 1 1 calc R U . . .
C42 C 0.3668(4) 0.49576(15) 0.9906(4) 0.0486(12) Uani 1 1 d . U . . .
H42 H 0.334826 0.471277 0.954712 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4096(4) 0.48939(17) 1.0766(4) 0.0572(14) Uani 1 1 d . U . . .
H43 H 0.407229 0.460592 1.099561 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4563(5) 0.52490(19) 1.1301(4) 0.0617(15) Uani 1 1 d . U . . .
H44 H 0.484194 0.520385 1.189523 0.074 Uiso 1 1 calc R U . . .
C45 C 0.4626(4) 0.56813(15) 1.0963(3) 0.0403(11) Uani 1 1 d . . . . .
H45 H 0.496516 0.592053 1.132969 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4803(2) 0.78379(11) 1.0257(2) 0.0165(7) Uani 1 1 d . . . . .
C51 C 0.5301(3) 0.80609(11) 1.1037(2) 0.0213(7) Uani 1 1 d . . . . .
H51 H 0.539654 0.791231 1.155276 0.026 Uiso 1 1 calc R U . . .
C50 C 0.5657(3) 0.85050(13) 1.1051(3) 0.0307(9) Uani 1 1 d . . . . .
H50 H 0.597398 0.865790 1.157365 0.037 Uiso 1 1 calc R U . . .
C49 C 0.5542(3) 0.87208(13) 1.0286(3) 0.0352(10) Uani 1 1 d . . . . .
H49 H 0.579544 0.901629 1.029462 0.042 Uiso 1 1 calc R U . . .
C48 C 0.5051(3) 0.84980(13) 0.9510(3) 0.0316(9) Uani 1 1 d . . . . .
H48 H 0.497553 0.864488 0.899740 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4667(3) 0.80578(12) 0.9483(2) 0.0235(8) Uani 1 1 d . . . . .
H47 H 0.432394 0.791135 0.895720 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3285(3) 0.65282(12) 1.1120(2) 0.0256(8) Uani 1 1 d . . . . .
H38A H 0.376746 0.636609 1.160720 0.038 Uiso 1 1 calc R U . . .
H38B H 0.280927 0.631424 1.073280 0.038 Uiso 1 1 calc R U . . .
H38C H 0.291122 0.674629 1.131604 0.038 Uiso 1 1 calc R U . . .
O3 O 0.10050(19) 0.79510(8) 1.31002(16) 0.0222(5) Uani 1 1 d . . . . .
O4 O 0.07526(19) 0.89236(8) 1.29908(16) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.2370(2) 0.77742(9) 1.27061(18) 0.0190(6) Uani 1 1 d . . . . .
N3 N 0.3097(2) 0.80057(10) 1.24846(18) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.1722(3) 0.80735(11) 1.2879(2) 0.0191(7) Uani 1 1 d . . . . .
C19 C 0.2071(3) 0.85224(11) 1.2766(2) 0.0212(7) Uani 1 1 d . . . . .
C20 C 0.2921(3) 0.84488(12) 1.2511(2) 0.0230(8) Uani 1 1 d . . . . .
C22 C 0.1599(3) 0.89286(11) 1.2896(2) 0.0222(7) Uani 1 1 d . . . . .
C23 C 0.2089(3) 0.93875(12) 1.2929(3) 0.0267(8) Uani 1 1 d . . . . .
C24 C 0.1527(3) 0.97338(14) 1.2379(3) 0.0419(11) Uani 1 1 d . . . . .
H24 H 0.086815 0.967419 1.196986 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1951(4) 1.01691(16) 1.2441(4) 0.0636(17) Uani 1 1 d . . . . .
H25 H 0.158426 1.039993 1.206442 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2922(4) 1.02583(15) 1.3064(4) 0.0547(14) Uani 1 1 d . . . . .
H26 H 0.319991 1.055135 1.311048 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3480(4) 0.99183(15) 1.3616(3) 0.0479(12) Uani 1 1 d . . . . .
H27 H 0.413231 0.998108 1.403314 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3061(3) 0.94779(13) 1.3546(3) 0.0342(9) Uani 1 1 d . . . . .
H28 H 0.343672 0.924585 1.391398 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2443(3) 0.72924(11) 1.2839(2) 0.0207(7) Uani 1 1 d . . . . .
C30 C 0.1552(3) 0.70327(12) 1.2582(3) 0.0301(9) Uani 1 1 d . . . . .
H30 H 0.090941 0.716716 1.228914 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1634(3) 0.65648(13) 1.2770(3) 0.0383(10) Uani 1 1 d . . . . .
H31 H 0.104002 0.638610 1.261115 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2591(3) 0.63650(13) 1.3190(3) 0.0345(9) Uani 1 1 d . . . . .
H32 H 0.263657 0.605415 1.332357 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3477(3) 0.66222(12) 1.3412(2) 0.0254(8) Uani 1 1 d . . . . .
H33 H 0.412062 0.648349 1.367237 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3407(3) 0.70921(12) 1.3243(2) 0.0222(7) Uani 1 1 d . . . . .
H34 H 0.400156 0.726977 1.340155 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3560(3) 0.87799(13) 1.2251(3) 0.0294(9) Uani 1 1 d . . . . .
H21A H 0.406927 0.891620 1.275774 0.044 Uiso 1 1 calc R U . . .
H21B H 0.312342 0.901533 1.189408 0.044 Uiso 1 1 calc R U . . .
H21C H 0.389888 0.862073 1.193368 0.044 Uiso 1 1 calc R U . . .
C1S C 0.3171(3) 0.75571(15) 0.5000(3) 0.0369(10) Uani 1 1 d . . . . .
C2S C 0.2361(3) 0.72356(15) 0.4945(3) 0.0372(10) Uani 1 1 d . . . . .
H2SA H 0.241473 0.696837 0.463105 0.056 Uiso 1 1 calc R U . . .
H2SB H 0.169997 0.737736 0.465184 0.056 Uiso 1 1 calc R U . . .
H2SC H 0.243335 0.714804 0.551681 0.056 Uiso 1 1 calc R U . . .
N1S N 0.3811(3) 0.78043(15) 0.5043(3) 0.0579(12) Uani 1 1 d . . . . .
N2S N -0.0796(6) 0.4495(2) 0.6504(5) 0.0292(16) Uani 0.5 1 d D U P B 1
C3S C -0.0333(6) 0.4822(2) 0.6793(5) 0.0256(15) Uani 0.5 1 d D U P B 1
C4S C 0.0160(8) 0.5264(3) 0.7045(7) 0.059(2) Uani 0.5 1 d D U P B 1
H4SA H -0.008177 0.546822 0.655857 0.088 Uiso 0.5 1 calc R U P B 1
H4SB H 0.089485 0.522873 0.723835 0.088 Uiso 0.5 1 calc R U P B 1
H4SC H -0.000698 0.538819 0.750411 0.088 Uiso 0.5 1 calc R U P B 1
O8A O 0.4816(11) 0.6686(5) 0.6553(10) 0.016(4) Uani 0.2 1 d D U P A 2
N8A N 0.3327(14) 0.5434(6) 0.6082(11) 0.040(4) Uani 0.2 1 d D U P A 2
C56A C 0.4916(18) 0.6383(7) 0.6052(12) 0.032(5) Uani 0.2 1 d D U P A 2
N7A N 0.3606(14) 0.5302(7) 0.5379(11) 0.038(4) Uani 0.2 1 d D U P A 2
C52A C 0.3769(14) 0.5843(5) 0.6404(12) 0.020(4) Uani 0.2 1 d D U P A 2
C57 C 0.2732(4) 0.5299(2) 0.6484(4) 0.0291(13) Uani 0.8 1 d . . P A 1
C64A C 0.2290(11) 0.5302(4) 0.6954(9) 0.025(4) Uani 0.2 1 d G U P A 2
H64A H 0.229091 0.561243 0.708142 0.030 Uiso 0.2 1 calc R U P A 2
C65A C 0.1787(12) 0.4990(5) 0.7282(10) 0.058(7) Uani 0.2 1 d G U P A 2
H65A H 0.145117 0.509216 0.763001 0.070 Uiso 0.2 1 calc R U P A 2
C66A C 0.1785(14) 0.4526(5) 0.7091(12) 0.060(4) Uani 0.2 1 d G U P A 2
H66A H 0.144876 0.431774 0.731113 0.072 Uiso 0.2 1 calc R U P A 2
C67A C 0.2287(15) 0.4374(4) 0.6571(13) 0.060(4) Uani 0.2 1 d G U P A 2
H67A H 0.228609 0.406358 0.644367 0.072 Uiso 0.2 1 calc R U P A 2
C68A C 0.2790(14) 0.4686(5) 0.6243(11) 0.060(4) Uani 0.2 1 d G U P A 2
H68A H 0.312583 0.458384 0.589508 0.072 Uiso 0.2 1 calc R U P A 2
C63A C 0.2792(12) 0.5150(5) 0.6434(10) 0.018(6) Uani 0.2 1 d G U P A 2
C55A C 0.4530(18) 0.5551(8) 0.4555(14) 0.042(5) Uani 0.2 1 d D U P A 2
H55D H 0.513552 0.536125 0.472355 0.063 Uiso 0.2 1 calc R U P A 2
H55E H 0.467006 0.584176 0.435613 0.063 Uiso 0.2 1 calc R U P A 2
H55F H 0.397120 0.540293 0.409967 0.063 Uiso 0.2 1 calc R U P A 2
O7A O 0.3685(14) 0.6035(7) 0.7054(11) 0.032(5) Uani 0.2 1 d D U P A 2
C53A C 0.4354(18) 0.5981(8) 0.5926(13) 0.037(5) Uani 0.2 1 d D U P A 2
C60A C 0.7172(12) 0.6725(6) 0.5013(11) 0.028(6) Uani 0.2 1 d G U P A 2
H60A H 0.767404 0.680090 0.480195 0.034 Uiso 0.2 1 calc R U P A 2
C59A C 0.6509(15) 0.7061(4) 0.5087(12) 0.028(5) Uani 0.2 1 d G U P A 2
H59A H 0.656796 0.736201 0.492577 0.033 Uiso 0.2 1 calc R U P A 2
C58A C 0.5758(14) 0.6948(5) 0.5401(13) 0.032(13) Uani 0.2 1 d G U P A 2
H58A H 0.531470 0.717343 0.545112 0.039 Uiso 0.2 1 calc R U P A 2
C57A C 0.5670(12) 0.6499(6) 0.5642(11) 0.023(6) Uani 0.2 1 d G U P A 2
C62A C 0.6333(11) 0.6163(4) 0.5568(10) 0.034(5) Uani 0.2 1 d G U P A 2
H62A H 0.627359 0.586260 0.572885 0.041 Uiso 0.2 1 calc R U P A 2
C61A C 0.7083(11) 0.6276(5) 0.5253(10) 0.034(5) Uani 0.2 1 d G U P A 2
H61A H 0.752685 0.605118 0.520350 0.041 Uiso 0.2 1 calc R U P A 2
C54A C 0.4240(19) 0.5623(8) 0.5312(15) 0.014(6) Uani 0.2 1 d D U P A 2
N2SA N -0.0627(15) 0.4371(4) 0.6781(11) 0.046(5) Uani 0.25 1 d D U P C 2
C3SA C -0.0791(12) 0.4734(4) 0.6491(9) 0.0256(15) Uani 0.25 1 d D U P C 2
C4SA C -0.1102(16) 0.5173(4) 0.6056(12) 0.059(2) Uani 0.25 1 d D U P C 2
H4SD H -0.063389 0.540766 0.638420 0.088 Uiso 0.25 1 calc R U P C 2
H4SE H -0.178903 0.524616 0.600828 0.088 Uiso 0.25 1 calc R U P C 2
H4SF H -0.108865 0.515586 0.549012 0.088 Uiso 0.25 1 calc R U P C 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
Eu1 O1 2.361(2) . ?
Eu1 O2 2.407(2) . ?
Eu1 O7 2.347(3) . ?
Eu1 O8 2.447(4) . ?
Eu1 O5 2.378(2) . ?
Eu1 O6 2.405(2) . ?
Eu1 C35 3.269(3) . ?
Eu1 O3 2.356(2) 4_675 ?
Eu1 O4 2.427(2) 4_675 ?
Eu1 O8A 2.448(14) . ?
Eu1 O7A 2.269(18) . ?
Ag1 N5 2.128(3) . ?
Ag1 N3 2.123(3) . ?
O1 C1 1.258(4) . ?
O2 C5 1.254(4) . ?
N2 N1 1.407(4) . ?
N2 C1 1.376(4) . ?
N2 C12 1.425(4) . ?
N1 C3 1.315(4) . ?
C1 C2 1.433(4) . ?
C2 C3 1.426(5) . ?
C2 C5 1.423(5) . ?
C3 C4 1.500(5) . ?
C5 C6 1.499(4) . ?
C6 C7 1.394(5) . ?
C6 C11 1.390(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(5) . ?
C12 C17 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O7 C52 1.265(5) . ?
O8 C56 1.264(5) . ?
N8 N7 1.395(5) . ?
N8 C52 1.367(5) . ?
N8 C63 1.420(6) . ?
N7 C54 1.329(7) . ?
C52 C53 1.428(6) . ?
C53 C54 1.435(7) . ?
C53 C56 1.424(6) . ?
C54 C55 1.487(7) . ?
C56 C57 1.491(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(8) . ?
C58 C57 1.375(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.357(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.400(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.397(8) . ?
C62 H62 0.9300 . ?
C62 C57 1.407(8) . ?
C63 C64 1.400(7) . ?
C63 C68 1.384(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.386(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(7) . ?
C68 H68 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O5 C35 1.261(4) . ?
O6 C39 1.252(4) . ?
N6 N5 1.399(4) . ?
N6 C35 1.370(4) . ?
N6 C46 1.417(4) . ?
N5 C37 1.331(4) . ?
C35 C36 1.426(4) . ?
C36 C37 1.418(4) . ?
C36 C39 1.430(4) . ?
C37 C38 1.495(5) . ?
C39 C40 1.486(4) . ?
C40 C41 1.399(5) . ?
C40 C45 1.373(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.344(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.361(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.398(6) . ?
C45 H45 0.9300 . ?
C46 C51 1.385(5) . ?
C46 C47 1.394(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.385(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.382(6) . ?
C49 H49 0.9300 . ?
C49 C48 1.378(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.386(5) . ?
C47 H47 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O3 C18 1.253(4) . ?
O4 C22 1.259(4) . ?
N4 N3 1.390(4) . ?
N4 C18 1.370(4) . ?
N4 C29 1.420(4) . ?
N3 C20 1.319(4) . ?
C18 C19 1.436(5) . ?
C19 C20 1.431(5) . ?
C19 C22 1.415(5) . ?
C20 C21 1.495(5) . ?
C22 C23 1.495(5) . ?
C23 C24 1.390(6) . ?
C23 C28 1.382(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(5) . ?
C29 C34 1.387(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(5) . ?
C34 H34 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1S C2S 1.448(6) . ?
C1S N1S 1.132(5) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
N2S C3S 1.149(2) . ?
C3S C4S 1.447(7) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
O8A C56A 1.266(14) . ?
N8A N7A 1.434(16) . ?
N8A C52A 1.356(16) . ?
N8A C63A 1.40(2) . ?
C56A C53A 1.38(3) . ?
C56A C57A 1.51(2) . ?
N7A C54A 1.326(17) . ?
C52A O7A 1.271(15) . ?
C52A C53A 1.412(17) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.3900 . ?
C64A C63A 1.3900 . ?
C65A H65A 0.9300 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9300 . ?
C66A C67A 1.3900 . ?
C67A H67A 0.9300 . ?
C67A C68A 1.3900 . ?
C68A H68A 0.9300 . ?
C68A C63A 1.3900 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C55A C54A 1.492(17) . ?
C53A C54A 1.432(18) . ?
C60A H60A 0.9300 . ?
C60A C59A 1.3900 . ?
C60A C61A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C57A 1.3900 . ?
C57A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C61A 1.3900 . ?
C61A H61A 0.9300 . ?
N2SA C3SA 1.1516(13) . ?
C3SA C4SA 1.4544(18) . ?
C4SA H4SD 0.9600 . ?
C4SA H4SE 0.9600 . ?
C4SA H4SF 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
O1 Eu1 O2 71.89(8) . . ?
O1 Eu1 O8 70.11(11) . . ?
O1 Eu1 O5 80.02(8) . . ?
O1 Eu1 O6 72.71(8) . . ?
O1 Eu1 C35 65.78(8) . . ?
O1 Eu1 O4 139.66(8) . 4_675 ?
O1 Eu1 O8A 127.1(3) . . ?
O2 Eu1 O8 115.09(11) . . ?
O2 Eu1 C35 85.47(8) . . ?
O2 Eu1 O4 147.12(8) . 4_675 ?
O2 Eu1 O8A 79.7(4) . . ?
O7 Eu1 O1 115.86(11) . . ?
O7 Eu1 O2 80.11(10) . . ?
O7 Eu1 O8 72.10(13) . . ?
O7 Eu1 O5 147.37(10) . . ?
O7 Eu1 O6 138.86(10) . . ?
O7 Eu1 C35 163.76(10) . . ?
O7 Eu1 O3 81.37(11) . 4_675 ?
O7 Eu1 O4 76.38(10) . 4_675 ?
O8 Eu1 C35 121.44(11) . . ?
O5 Eu1 O2 78.40(8) . . ?
O5 Eu1 O8 139.82(11) . . ?
O5 Eu1 O6 71.51(7) . . ?
O5 Eu1 C35 18.42(8) . . ?
O5 Eu1 O4 110.84(8) . 4_675 ?
O5 Eu1 O8A 136.4(3) . . ?
O6 Eu1 O2 136.64(8) . . ?
O6 Eu1 O8 74.29(11) . . ?
O6 Eu1 C35 57.34(8) . . ?
O6 Eu1 O4 74.49(7) . 4_675 ?
O6 Eu1 O8A 143.0(4) . . ?
O3 Eu1 O1 143.66(8) 4_675 . ?
O3 Eu1 O2 80.79(8) 4_675 . ?
O3 Eu1 O8 145.30(11) 4_675 . ?
O3 Eu1 O5 71.20(8) 4_675 . ?
O3 Eu1 O6 116.42(8) 4_675 . ?
O3 Eu1 C35 89.02(8) 4_675 . ?
O3 Eu1 O4 73.27(8) 4_675 4_675 ?
O3 Eu1 O8A 68.4(3) 4_675 . ?
O4 Eu1 O8 78.94(11) 4_675 . ?
O4 Eu1 C35 113.43(8) 4_675 . ?
O4 Eu1 O8A 72.2(4) 4_675 . ?
O8A Eu1 C35 154.6(3) . . ?
O7A Eu1 O1 81.7(4) . . ?
O7A Eu1 O2 117.2(5) . . ?
O7A Eu1 O5 150.6(4) . . ?
O7A Eu1 O6 81.1(5) . . ?
O7A Eu1 C35 132.5(4) . . ?
O7A Eu1 O4 70.6(5) . 4_675 ?
O7A Eu1 O8A 72.9(5) . . ?
N3 Ag1 N5 163.23(11) . . ?
C1 O1 Eu1 132.1(2) . . ?
C5 O2 Eu1 139.3(2) . . ?
N1 N2 C12 118.9(3) . . ?
C1 N2 N1 111.4(3) . . ?
C1 N2 C12 129.2(3) . . ?
C3 N1 N2 105.8(3) . . ?
O1 C1 N2 123.3(3) . . ?
O1 C1 C2 131.0(3) . . ?
N2 C1 C2 105.6(3) . . ?
C3 C2 C1 104.9(3) . . ?
C5 C2 C1 120.4(3) . . ?
C5 C2 C3 134.6(3) . . ?
N1 C3 C2 112.2(3) . . ?
N1 C3 C4 118.3(3) . . ?
C2 C3 C4 129.4(3) . . ?
O2 C5 C2 122.4(3) . . ?
O2 C5 C6 115.3(3) . . ?
C2 C5 C6 122.3(3) . . ?
C7 C6 C5 118.9(3) . . ?
C11 C6 C5 120.8(3) . . ?
C11 C6 C7 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C13 C12 N2 120.5(3) . . ?
C17 C12 N2 119.8(3) . . ?
C17 C12 C13 119.7(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.4(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C52 O7 Eu1 128.5(3) . . ?
C56 O8 Eu1 135.6(3) . . ?
N7 N8 C63 118.2(4) . . ?
C52 N8 N7 111.8(4) . . ?
C52 N8 C63 129.6(4) . . ?
C54 N7 N8 106.8(4) . . ?
O7 C52 N8 125.0(4) . . ?
O7 C52 C53 129.7(4) . . ?
N8 C52 C53 105.3(4) . . ?
C52 C53 C54 106.1(5) . . ?
C56 C53 C52 122.4(4) . . ?
C56 C53 C54 130.8(5) . . ?
N7 C54 C53 109.9(5) . . ?
N7 C54 C55 116.9(5) . . ?
C53 C54 C55 133.0(6) . . ?
O8 C56 C53 121.9(4) . . ?
O8 C56 C57 115.6(4) . . ?
C53 C56 C57 122.4(4) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C57 C58 C59 122.1(6) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(6) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.3(6) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(6) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C57 119.9(6) . . ?
C57 C62 H62 120.1 . . ?
C64 C63 N8 120.4(6) . . ?
C68 C63 N8 119.1(5) . . ?
C68 C63 C64 120.5(6) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.8(8) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.5(6) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 119.9(5) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.3(5) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 H68 120.1 . . ?
C67 C68 C63 119.8(5) . . ?
C67 C68 H68 120.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 O5 Eu1 125.0(2) . . ?
C39 O6 Eu1 135.7(2) . . ?
N5 N6 C46 122.0(3) . . ?
C35 N6 N5 110.8(3) . . ?
C35 N6 C46 127.1(3) . . ?
N6 N5 Ag1 124.6(2) . . ?
C37 N5 Ag1 128.7(2) . . ?
C37 N5 N6 106.7(3) . . ?
O5 C35 Eu1 36.60(15) . . ?
O5 C35 N6 122.8(3) . . ?
O5 C35 C36 131.2(3) . . ?
N6 C35 Eu1 150.5(2) . . ?
N6 C35 C36 106.0(3) . . ?
C36 C35 Eu1 98.60(19) . . ?
C35 C36 C39 120.9(3) . . ?
C37 C36 C35 105.8(3) . . ?
C37 C36 C39 133.2(3) . . ?
N5 C37 C36 110.7(3) . . ?
N5 C37 C38 117.7(3) . . ?
C36 C37 C38 131.3(3) . . ?
O6 C39 C36 121.0(3) . . ?
O6 C39 C40 115.9(3) . . ?
C36 C39 C40 123.1(3) . . ?
C41 C40 C39 117.6(3) . . ?
C45 C40 C39 123.0(3) . . ?
C45 C40 C41 119.1(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.4(5) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C51 C46 N6 120.1(3) . . ?
C51 C46 C47 120.2(3) . . ?
C47 C46 N6 119.7(3) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C47 120.9(4) . . ?
C47 C48 H48 119.6 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 O3 Eu1 127.4(2) . 4_576 ?
C22 O4 Eu1 135.3(2) . 4_576 ?
N3 N4 C29 120.4(3) . . ?
C18 N4 N3 111.4(3) . . ?
C18 N4 C29 127.6(3) . . ?
N4 N3 Ag1 116.8(2) . . ?
C20 N3 Ag1 130.9(2) . . ?
C20 N3 N4 107.4(3) . . ?
O3 C18 N4 123.8(3) . . ?
O3 C18 C19 130.8(3) . . ?
N4 C18 C19 105.3(3) . . ?
C20 C19 C18 105.6(3) . . ?
C22 C19 C18 122.6(3) . . ?
C22 C19 C20 131.8(3) . . ?
N3 C20 C19 110.3(3) . . ?
N3 C20 C21 118.7(3) . . ?
C19 C20 C21 131.0(3) . . ?
O4 C22 C19 122.1(3) . . ?
O4 C22 C23 116.7(3) . . ?
C19 C22 C23 121.2(3) . . ?
C24 C23 C22 119.4(4) . . ?
C28 C23 C22 120.4(4) . . ?
C28 C23 C24 120.1(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.0(4) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N4 119.5(3) . . ?
C30 C29 C34 121.1(3) . . ?
C34 C29 N4 119.4(3) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 119.5(3) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1S C1S C2S 179.2(5) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 171.9(10) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C56A O8A Eu1 133.3(14) . . ?
C52A N8A N7A 109.7(16) . . ?
C52A N8A C63A 126.3(16) . . ?
C63A N8A N7A 123.5(15) . . ?
O8A C56A C53A 119(2) . . ?
O8A C56A C57A 115.1(18) . . ?
C53A C56A C57A 125.5(15) . . ?
C54A N7A N8A 106.6(17) . . ?
N8A C52A C53A 107.5(16) . . ?
O7A C52A N8A 123.2(18) . . ?
O7A C52A C53A 129.2(17) . . ?
C58 C57 C56 118.8(5) . . ?
C58 C57 C62 118.2(5) . . ?
C62 C57 C56 123.0(5) . . ?
C65A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C64A C63A N8A 124.3(12) . . ?
C68A C63A N8A 115.7(12) . . ?
C68A C63A C64A 120.0 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
C52A O7A Eu1 133.1(14) . . ?
C56A C53A C52A 125.2(17) . . ?
C56A C53A C54A 128.9(18) . . ?
C52A C53A C54A 105.9(18) . . ?
C59A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A C56A 120.2(12) . . ?
C58A C57A C62A 120.0 . . ?
C62A C57A C56A 119.6(13) . . ?
C57A C62A H62A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
N7A C54A C55A 112.7(17) . . ?
N7A C54A C53A 110.3(19) . . ?
C53A C54A C55A 136(2) . . ?
N2SA C3SA C4SA 173.8(16) . . ?
C3SA C4SA H4SD 109.5 . . ?
C3SA C4SA H4SE 109.5 . . ?
C3SA C4SA H4SF 109.5 . . ?
H4SD C4SA H4SE 109.5 . . ?
H4SD C4SA H4SF 109.5 . . ?
H4SE C4SA H4SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 N2 -164.1(2) . . . . ?
Eu1 O1 C1 C2 16.6(5) . . . . ?
Eu1 O2 C5 C2 3.3(5) . . . . ?
Eu1 O2 C5 C6 -177.1(2) . . . . ?
Eu1 O7 C52 N8 -143.6(4) . . . . ?
Eu1 O7 C52 C53 35.8(7) . . . . ?
Eu1 O8 C56 C53 -14.2(7) . . . . ?
Eu1 O8 C56 C57 161.9(4) . . . . ?
Eu1 O5 C35 N6 -150.3(2) . . . . ?
Eu1 O5 C35 C36 32.3(5) . . . . ?
Eu1 O6 C39 C36 -14.8(5) . . . . ?
Eu1 O6 C39 C40 167.6(2) . . . . ?
Eu1 C35 C36 C37 -160.6(2) . . . . ?
Eu1 C35 C36 C39 23.0(3) . . . . ?
Eu1 O3 C18 N4 -152.2(3) 4_576 . . . ?
Eu1 O3 C18 C19 29.2(5) 4_576 . . . ?
Eu1 O4 C22 C19 -7.9(5) 4_576 . . . ?
Eu1 O4 C22 C23 172.2(2) 4_576 . . . ?
Eu1 O8A C56A C53A 32(3) . . . . ?
Eu1 O8A C56A C57A -147.5(13) . . . . ?
Ag1 N5 C37 C36 -175.5(2) . . . . ?
Ag1 N5 C37 C38 9.5(5) . . . . ?
Ag1 N3 C20 C19 154.6(3) . . . . ?
Ag1 N3 C20 C21 -22.9(5) . . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
O1 C1 C2 C5 2.2(6) . . . . ?
O2 C5 C6 C7 -48.7(4) . . . . ?
O2 C5 C6 C11 122.7(4) . . . . ?
N2 N1 C3 C2 0.1(4) . . . . ?
N2 N1 C3 C4 -177.3(3) . . . . ?
N2 C1 C2 C3 0.1(4) . . . . ?
N2 C1 C2 C5 -177.2(3) . . . . ?
N2 C12 C13 C14 177.7(3) . . . . ?
N2 C12 C17 C16 -177.9(3) . . . . ?
N1 N2 C1 O1 -179.5(3) . . . . ?
N1 N2 C1 C2 -0.1(4) . . . . ?
N1 N2 C12 C13 170.5(3) . . . . ?
N1 N2 C12 C17 -10.2(5) . . . . ?
C1 N2 N1 C3 -0.1(4) . . . . ?
C1 N2 C12 C13 -18.5(5) . . . . ?
C1 N2 C12 C17 160.7(3) . . . . ?
C1 C2 C3 N1 -0.2(4) . . . . ?
C1 C2 C3 C4 177.0(4) . . . . ?
C1 C2 C5 O2 -11.9(5) . . . . ?
C1 C2 C5 C6 168.4(3) . . . . ?
C2 C5 C6 C7 131.0(4) . . . . ?
C2 C5 C6 C11 -57.6(5) . . . . ?
C3 C2 C5 O2 171.7(4) . . . . ?
C3 C2 C5 C6 -8.0(6) . . . . ?
C5 C2 C3 N1 176.6(4) . . . . ?
C5 C2 C3 C4 -6.2(7) . . . . ?
C5 C6 C7 C8 173.6(3) . . . . ?
C5 C6 C11 C10 -171.0(3) . . . . ?
C6 C7 C8 C9 -3.7(6) . . . . ?
C7 C6 C11 C10 0.3(6) . . . . ?
C7 C8 C9 C10 3.0(7) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C6 -1.1(6) . . . . ?
C11 C6 C7 C8 2.1(6) . . . . ?
C12 N2 N1 C3 172.4(3) . . . . ?
C12 N2 C1 O1 9.0(5) . . . . ?
C12 N2 C1 C2 -171.6(3) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C12 C17 C16 1.3(6) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C15 C16 C17 C12 0.1(6) . . . . ?
C17 C12 C13 C14 -1.5(5) . . . . ?
O7 C52 C53 C54 178.7(5) . . . . ?
O7 C52 C53 C56 -9.8(8) . . . . ?
O8 C56 C57 C58 -50.7(7) . . . . ?
O8 C56 C57 C62 129.7(5) . . . . ?
N8 N7 C54 C53 -2.2(6) . . . . ?
N8 N7 C54 C55 -178.3(5) . . . . ?
N8 C52 C53 C54 -1.8(5) . . . . ?
N8 C52 C53 C56 169.6(4) . . . . ?
N8 C63 C64 C65 -177.1(5) . . . . ?
N8 C63 C68 C67 177.2(5) . . . . ?
N7 N8 C52 O7 -179.9(4) . . . . ?
N7 N8 C52 C53 0.6(5) . . . . ?
N7 N8 C63 C64 161.5(5) . . . . ?
N7 N8 C63 C68 -17.6(7) . . . . ?
C52 N8 N7 C54 1.0(5) . . . . ?
C52 N8 C63 C64 -26.6(8) . . . . ?
C52 N8 C63 C68 154.3(5) . . . . ?
C52 C53 C54 N7 2.6(6) . . . . ?
C52 C53 C54 C55 177.8(6) . . . . ?
C52 C53 C56 O8 -2.0(7) . . . . ?
C52 C53 C56 C57 -177.7(4) . . . . ?
C53 C56 C57 C58 125.3(6) . . . . ?
C53 C56 C57 C62 -54.3(7) . . . . ?
C54 C53 C56 O8 167.1(5) . . . . ?
C54 C53 C56 C57 -8.6(8) . . . . ?
C56 C53 C54 N7 -167.9(5) . . . . ?
C56 C53 C54 C55 7.4(11) . . . . ?
C58 C59 C60 C61 1.1(10) . . . . ?
C59 C58 C57 C56 -175.7(5) . . . . ?
C59 C58 C57 C62 3.9(9) . . . . ?
C59 C60 C61 C62 1.1(10) . . . . ?
C60 C61 C62 C57 -0.8(9) . . . . ?
C61 C62 C57 C56 177.9(5) . . . . ?
C61 C62 C57 C58 -1.6(8) . . . . ?
C63 N8 N7 C54 174.3(5) . . . . ?
C63 N8 C52 O7 7.8(8) . . . . ?
C63 N8 C52 C53 -171.7(4) . . . . ?
C63 C64 C65 C66 0.0(9) . . . . ?
C64 C63 C68 C67 -1.9(8) . . . . ?
C64 C65 C66 C67 -2.0(8) . . . . ?
C65 C66 C67 C68 2.1(8) . . . . ?
C66 C67 C68 C63 -0.2(8) . . . . ?
C68 C63 C64 C65 2.0(9) . . . . ?
O5 C35 C36 C37 -179.4(3) . . . . ?
O5 C35 C36 C39 4.2(6) . . . . ?
O6 C39 C40 C41 -38.3(4) . . . . ?
O6 C39 C40 C45 135.7(4) . . . . ?
N6 N5 C37 C36 1.3(4) . . . . ?
N6 N5 C37 C38 -173.8(3) . . . . ?
N6 C35 C36 C37 2.9(4) . . . . ?
N6 C35 C36 C39 -173.5(3) . . . . ?
N6 C46 C51 C50 177.9(3) . . . . ?
N6 C46 C47 C48 -176.3(3) . . . . ?
N5 N6 C35 Eu1 143.0(4) . . . . ?
N5 N6 C35 O5 179.8(3) . . . . ?
N5 N6 C35 C36 -2.3(4) . . . . ?
N5 N6 C46 C51 39.9(4) . . . . ?
N5 N6 C46 C47 -142.8(3) . . . . ?
C35 N6 N5 Ag1 177.5(2) . . . . ?
C35 N6 N5 C37 0.7(4) . . . . ?
C35 N6 C46 C51 -137.1(3) . . . . ?
C35 N6 C46 C47 40.2(5) . . . . ?
C35 C36 C37 N5 -2.6(4) . . . . ?
C35 C36 C37 C38 171.5(4) . . . . ?
C35 C36 C39 O6 -14.5(5) . . . . ?
C35 C36 C39 C40 163.0(3) . . . . ?
C36 C39 C40 C41 144.1(3) . . . . ?
C36 C39 C40 C45 -41.9(5) . . . . ?
C37 C36 C39 O6 170.2(3) . . . . ?
C37 C36 C39 C40 -12.3(6) . . . . ?
C39 C36 C37 N5 173.2(3) . . . . ?
C39 C36 C37 C38 -12.7(7) . . . . ?
C39 C40 C41 C42 174.6(3) . . . . ?
C39 C40 C45 C44 -175.4(4) . . . . ?
C40 C41 C42 C43 0.2(6) . . . . ?
C41 C40 C45 C44 -1.6(6) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C45 -1.5(8) . . . . ?
C43 C44 C45 C40 2.1(7) . . . . ?
C45 C40 C41 C42 0.4(6) . . . . ?
C46 N6 N5 Ag1 0.1(4) . . . . ?
C46 N6 N5 C37 -176.8(3) . . . . ?
C46 N6 C35 Eu1 -39.7(6) . . . . ?
C46 N6 C35 O5 -2.9(5) . . . . ?
C46 N6 C35 C36 175.1(3) . . . . ?
C46 C51 C50 C49 -1.9(6) . . . . ?
C51 C46 C47 C48 0.9(5) . . . . ?
C51 C50 C49 C48 1.5(6) . . . . ?
C50 C49 C48 C47 0.0(7) . . . . ?
C49 C48 C47 C46 -1.3(6) . . . . ?
C47 C46 C51 C50 0.6(5) . . . . ?
O3 C18 C19 C20 179.8(4) . . . . ?
O3 C18 C19 C22 -0.6(6) . . . . ?
O4 C22 C23 C24 -54.9(5) . . . . ?
O4 C22 C23 C28 120.2(4) . . . . ?
N4 N3 C20 C19 0.8(4) . . . . ?
N4 N3 C20 C21 -176.6(3) . . . . ?
N4 C18 C19 C20 1.0(4) . . . . ?
N4 C18 C19 C22 -179.4(3) . . . . ?
N4 C29 C30 C31 -175.7(4) . . . . ?
N4 C29 C34 C33 176.9(3) . . . . ?
N3 N4 C18 O3 -179.4(3) . . . . ?
N3 N4 C18 C19 -0.5(4) . . . . ?
N3 N4 C29 C30 -143.6(3) . . . . ?
N3 N4 C29 C34 38.0(4) . . . . ?
C18 N4 N3 Ag1 -158.2(2) . . . . ?
C18 N4 N3 C20 -0.2(4) . . . . ?
C18 N4 C29 C30 45.8(5) . . . . ?
C18 N4 C29 C34 -132.6(4) . . . . ?
C18 C19 C20 N3 -1.1(4) . . . . ?
C18 C19 C20 C21 175.9(4) . . . . ?
C18 C19 C22 O4 -10.9(6) . . . . ?
C18 C19 C22 C23 168.9(3) . . . . ?
C19 C22 C23 C24 125.3(4) . . . . ?
C19 C22 C23 C28 -59.6(5) . . . . ?
C20 C19 C22 O4 168.6(4) . . . . ?
C20 C19 C22 C23 -11.6(6) . . . . ?
C22 C19 C20 N3 179.2(4) . . . . ?
C22 C19 C20 C21 -3.7(7) . . . . ?
C22 C23 C24 C25 176.1(4) . . . . ?
C22 C23 C28 C27 -175.0(4) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C24 C23 C28 C27 0.0(6) . . . . ?
C24 C25 C26 C27 1.0(8) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C26 C27 C28 C23 -0.5(7) . . . . ?
C28 C23 C24 C25 1.0(7) . . . . ?
C29 N4 N3 Ag1 29.8(4) . . . . ?
C29 N4 N3 C20 -172.1(3) . . . . ?
C29 N4 C18 O3 -8.2(6) . . . . ?
C29 N4 C18 C19 170.7(3) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C30 C29 C34 C33 -1.5(5) . . . . ?
C30 C31 C32 C33 -1.4(7) . . . . ?
C31 C32 C33 C34 2.7(6) . . . . ?
C32 C33 C34 C29 -1.3(5) . . . . ?
C34 C29 C30 C31 2.7(6) . . . . ?
O8A C56A C53A C52A -10(4) . . . . ?
O8A C56A C53A C54A 171(2) . . . . ?
O8A C56A C57A C58A -36(2) . . . . ?
O8A C56A C57A C62A 139.0(16) . . . . ?
N8A N7A C54A C55A -175.3(19) . . . . ?
N8A N7A C54A C53A -3(3) . . . . ?
N8A C52A O7A Eu1 170.9(15) . . . . ?
N8A C52A C53A C56A 179(2) . . . . ?
N8A C52A C53A C54A -1(3) . . . . ?
C56A C53A C54A N7A -178(2) . . . . ?
C56A C53A C54A C55A -8(5) . . . . ?
C56A C57A C62A C61A -175.0(17) . . . . ?
N7A N8A C52A O7A -177.2(19) . . . . ?
N7A N8A C52A C53A -1(2) . . . . ?
N7A N8A C63A C64A -163.1(15) . . . . ?
N7A N8A C63A C68A 18(2) . . . . ?
C52A N8A N7A C54A 2(2) . . . . ?
C52A N8A C63A C64A 26(3) . . . . ?
C52A N8A C63A C68A -153.6(17) . . . . ?
C52A C53A C54A N7A 3(3) . . . . ?
C52A C53A C54A C55A 172(3) . . . . ?
C57 C58 C59 C60 -3.6(10) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C64A C63A N8A -179.2(18) . . . . ?
C65A C64A C63A C68A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C67A C68A C63A N8A 179.3(16) . . . . ?
C67A C68A C63A C64A 0.0 . . . . ?
C63A N8A N7A C54A -170(2) . . . . ?
C63A N8A C52A O7A -5(3) . . . . ?
C63A N8A C52A C53A 171.5(19) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
O7A C52A C53A C56A -4(4) . . . . ?
O7A C52A C53A C54A 175(2) . . . . ?
C53A C56A C57A C58A 144.3(19) . . . . ?
C53A C56A C57A C62A -41(3) . . . . ?
C53A C52A O7A Eu1 -5(4) . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C59A C58A C57A C56A 174.9(17) . . . . ?
C59A C58A C57A C62A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C57A C56A C53A C52A 170(2) . . . . ?
C57A C56A C53A C54A -9(4) . . . . ?
C57A C62A C61A C60A 0.0 . . . . ?
C61A C60A C59A C58A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
