# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_jil117
_database_code_depnum_ccdc_archive 'CCDC 2427466'
loop_
_audit_author_name
_audit_author_address
'June Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2025-04-24 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H7 O S), 2(C31 H27 N3 O3)'
_chemical_formula_sum            'C66 H69 N6 O8 S2'
_chemical_formula_weight         1138.39
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.2792(4)
_cell_length_b                   16.8732(6)
_cell_length_c                   26.4228(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5920.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      59.85
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1286 before and 0.0946 after correction. The Ratio of minimum to maximum transmission is 0.8208. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1631
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            106332
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        62.736
_diffrn_reflns_theta_max         62.736
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Kappa Duo Imus CuKa'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.59
_diffrn_source_power             0.0293053
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.67
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                6939
_reflns_number_total             9355
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(16)
_refine_ls_extinction_coef       0.00200(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         9355
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          
'Non-hydrogen atoms were refined anisotropically'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H65-H42
 2.2 with sigma of 0.02
 H5-H60
 2.2 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C71(H71), C26(H26), C48(H48), C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 N70(H70), N10(H10), N25(H25), N47(H47), C74(H74), C40(H40), C75(H75),
 C19(H19), C6(H6), C43(H43), C82(H82), C76(H76), C31(H31), C30(H30), C79(H79),
 C3(H3), C14(H14), C29(H29), C34(H34), C15(H15), C81(H81), C22(H22), C20(H20),
 C51(H51), C21(H21), C35(H35), C57(H57), C52(H52), C53(H53), C56(H56), C16(H16),
  C37(H37), C80(H80), C59(H59), C36(H36), C58(H58)
3.c Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C49(H49A,H49B,
 H49C), C67(H67A,H67B,H67C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O42(H42), O60(H60), O65(H65)
;
_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
S61 S 0.30694(13) 0.29487(10) 0.90331(7) 0.0417(4) Uani 1 1 d . . . . .
S64 S 0.17134(13) 0.53163(10) 0.65931(7) 0.0442(4) Uani 1 1 d . . . . .
O46 O 0.5003(3) 0.9132(3) 0.50839(16) 0.0386(11) Uani 1 1 d . . . . .
O69 O 0.3435(3) 0.8387(2) 0.75858(16) 0.0366(10) Uani 1 1 d . . . . .
O24 O 0.5069(3) 0.5851(2) 0.82863(16) 0.0375(10) Uani 1 1 d . . . . .
O5 O 0.1742(4) 0.4349(3) 0.81929(18) 0.0480(12) Uani 1 1 d . . . . .
H5 H 0.217929 0.409699 0.835706 0.072 Uiso 1 1 calc DGR . . . .
O9 O 0.0133(3) 0.6806(3) 0.7539(2) 0.0484(12) Uani 1 1 d . . . . .
O42 O 0.3461(4) 0.6782(3) 0.59413(19) 0.0458(12) Uani 1 1 d . . . . .
H42 H 0.304366 0.657833 0.614181 0.069 Uiso 1 1 calc DGR . . . .
O60 O 0.3196(4) 0.3483(3) 0.85860(19) 0.0516(13) Uani 1 1 d . . . . .
H60 H 0.338319 0.321570 0.833497 0.077 Uiso 1 1 calc DGR . . . .
N38 N 0.4328(4) 0.9047(3) 0.63889(19) 0.0326(12) Uani 1 1 d . . . . .
N70 N 0.4211(4) 0.9529(3) 0.73632(19) 0.0312(12) Uani 1 1 d . . . . .
H70 H 0.445774 0.982712 0.711964 0.037 Uiso 1 1 calc R . . . .
O65 O 0.2550(4) 0.5903(3) 0.6634(2) 0.0526(13) Uani 1 1 d . . . . .
H65 H 0.308286 0.566860 0.671676 0.079 Uiso 1 1 calc DGR . . . .
N1 N 0.2735(4) 0.6620(3) 0.78263(19) 0.0339(12) Uani 1 1 d . . . . .
N10 N 0.1411(4) 0.7695(3) 0.7450(2) 0.0359(13) Uani 1 1 d . . . . .
H10 H 0.206582 0.777362 0.746194 0.043 Uiso 1 1 calc R . . . .
N25 N 0.4692(4) 0.7053(3) 0.79499(19) 0.0335(12) Uani 1 1 d . . . . .
H25 H 0.422364 0.737568 0.783592 0.040 Uiso 1 1 calc R . . . .
N47 N 0.5127(4) 1.0059(3) 0.5707(2) 0.0347(12) Uani 1 1 d . . . . .
H47 H 0.507030 1.014482 0.603444 0.042 Uiso 1 1 calc R . . . .
C68 C 0.3818(5) 0.8819(4) 0.7260(2) 0.0337(15) Uani 1 1 d . . . . .
C44 C 0.4430(5) 0.8781(4) 0.5911(2) 0.0335(14) Uani 1 1 d . . . . .
C73 C 0.3225(5) 1.0178(3) 0.8041(2) 0.0318(14) Uani 1 1 d . . . . .
C71 C 0.4225(5) 0.9806(4) 0.7893(2) 0.0314(14) Uani 1 1 d . . . . .
H71 H 0.433124 0.933274 0.811436 0.038 Uiso 1 1 calc R . . . .
C74 C 0.2698(5) 1.0615(4) 0.7697(3) 0.0365(16) Uani 1 1 d . . . . .
H74 H 0.297225 1.068753 0.736790 0.044 Uiso 1 1 calc R . . . .
C23 C 0.4452(5) 0.6319(4) 0.8101(2) 0.0338(15) Uani 1 1 d . . . . .
C2 C 0.3361(5) 0.6069(4) 0.8023(2) 0.0344(15) Uani 1 1 d . . . . .
C45 C 0.4880(5) 0.9343(4) 0.5528(2) 0.0352(15) Uani 1 1 d . . . . .
C4 C 0.2091(5) 0.5084(4) 0.8089(2) 0.0397(16) Uani 1 1 d . . . . .
C13 C 0.1131(5) 0.8745(4) 0.6815(3) 0.0350(15) Uani 1 1 d . . . . .
C50 C 0.6496(5) 1.1012(4) 0.5577(2) 0.0377(16) Uani 1 1 d . . . . .
C28 C 0.6009(5) 0.7664(4) 0.8487(2) 0.0315(14) Uani 1 1 d . . . . .
C77 C 0.1894(5) 1.0461(4) 0.8668(2) 0.0374(15) Uani 1 1 d . . . . .
C40 C 0.3598(5) 0.7776(4) 0.6600(3) 0.0358(15) Uani 1 1 d . . . . .
H40 H 0.331369 0.744329 0.685319 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3914(5) 0.8539(4) 0.6714(2) 0.0350(15) Uani 1 1 d . . . . .
C75 C 0.1759(5) 1.0962(4) 0.7812(2) 0.0371(15) Uani 1 1 d . . . . .
H75 H 0.140382 1.125319 0.756115 0.045 Uiso 1 1 calc R . . . .
C26 C 0.5744(5) 0.7312(4) 0.7976(2) 0.0340(15) Uani 1 1 d . . . . .
H26 H 0.617730 0.683413 0.792587 0.041 Uiso 1 1 calc R . . . .
C41 C 0.3710(5) 0.7512(4) 0.6105(3) 0.0385(17) Uani 1 1 d . . . . .
C19 C 0.0750(5) 0.7541(4) 0.6296(3) 0.0371(16) Uani 1 1 d . . . . .
H19 H 0.050475 0.727172 0.658703 0.044 Uiso 1 1 calc R . . . .
C32 C 0.7226(5) 0.7925(4) 0.9163(2) 0.0389(16) Uani 1 1 d . . . . .
C7 C 0.1775(5) 0.6389(3) 0.7776(2) 0.0346(15) Uani 1 1 d . . . . .
C48 C 0.5485(5) 1.0706(4) 0.5386(2) 0.0345(15) Uani 1 1 d . . . . .
H48 H 0.560004 1.048139 0.504081 0.041 Uiso 1 1 calc R . . . .
C6 C 0.1418(5) 0.5634(4) 0.7896(2) 0.0387(16) Uani 1 1 d . . . . .
H6 H 0.072919 0.550084 0.784780 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1033(5) 0.6981(4) 0.7574(2) 0.0372(15) Uani 1 1 d . . . . .
C72 C 0.5098(5) 1.0379(4) 0.7986(2) 0.0367(15) Uani 1 1 d . . . . .
H72A H 0.572492 1.014451 0.786001 0.055 Uiso 1 1 calc GR . . . .
H72B H 0.516091 1.048174 0.835001 0.055 Uiso 1 1 calc GR . . . .
H72C H 0.496906 1.087880 0.780849 0.055 Uiso 1 1 calc GR . . . .
C43 C 0.4136(5) 0.8033(4) 0.5747(3) 0.0372(15) Uani 1 1 d . . . . .
H43 H 0.421993 0.787758 0.540451 0.045 Uiso 1 1 calc R . . . .
C33 C 0.7006(5) 0.7594(4) 0.8684(2) 0.0333(14) Uani 1 1 d . . . . .
C17 C 0.1506(5) 0.8703(4) 0.5902(3) 0.0385(15) Uani 1 1 d . . . . .
C82 C 0.1532(5) 1.0410(4) 0.9174(3) 0.0412(16) Uani 1 1 d . . . . .
H82 H 0.089264 1.062822 0.925536 0.049 Uiso 1 1 calc R . . . .
C76 C 0.1365(5) 1.0876(4) 0.8286(2) 0.0382(16) Uani 1 1 d . . . . .
H76 H 0.072538 1.109813 0.836021 0.046 Uiso 1 1 calc R . . . .
C31 C 0.6465(5) 0.8336(4) 0.9437(3) 0.0397(16) Uani 1 1 d . . . . .
H31 H 0.661013 0.855030 0.976182 0.048 Uiso 1 1 calc R . . . .
C30 C 0.5527(5) 0.8421(4) 0.9233(2) 0.0394(16) Uani 1 1 d . . . . .
H30 H 0.502400 0.870794 0.941088 0.047 Uiso 1 1 calc R . . . .
C79 C 0.3396(5) 0.9742(4) 0.8945(2) 0.0385(15) Uani 1 1 d . . . . .
H79 H 0.402828 0.950454 0.887227 0.046 Uiso 1 1 calc R . . . .
C78 C 0.2851(5) 1.0115(4) 0.8550(2) 0.0353(15) Uani 1 1 d . . . . .
C3 C 0.3090(5) 0.5305(4) 0.8155(2) 0.0392(15) Uani 1 1 d . . . . .
H3 H 0.357204 0.494292 0.828626 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1468(5) 0.9507(4) 0.6819(3) 0.0430(17) Uani 1 1 d . . . . .
H14 H 0.144587 0.979225 0.712910 0.052 Uiso 1 1 calc R . . . .
C29 C 0.5303(5) 0.8082(4) 0.8757(2) 0.0369(15) Uani 1 1 d . . . . .
H29 H 0.464639 0.814468 0.862040 0.044 Uiso 1 1 calc R . . . .
C34 C 0.7802(5) 0.7223(4) 0.8413(3) 0.0377(16) Uani 1 1 d . . . . .
H34 H 0.767361 0.700146 0.808852 0.045 Uiso 1 1 calc R . . . .
C55 C 0.7376(5) 1.0538(4) 0.5528(3) 0.0427(17) Uani 1 1 d . . . . .
C27 C 0.5970(5) 0.7887(4) 0.7546(3) 0.0401(16) Uani 1 1 d . . . . .
H27A H 0.577309 0.764718 0.722326 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.669232 0.800606 0.754088 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.558981 0.837860 0.759767 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.1850(6) 0.9892(4) 0.6386(3) 0.0443(17) Uani 1 1 d . . . . .
H15 H 0.208667 1.042252 0.640570 0.053 Uiso 1 1 calc R . . . .
C81 C 0.2087(6) 1.0053(4) 0.9543(3) 0.0459(18) Uani 1 1 d . . . . .
H81 H 0.183620 1.003203 0.987987 0.055 Uiso 1 1 calc R . . . .
C22 C 0.1509(5) 0.8286(4) 0.5433(3) 0.0455(18) Uani 1 1 d . . . . .
H22 H 0.178390 0.852889 0.513983 0.055 Uiso 1 1 calc R . . . .
C20 C 0.0726(6) 0.7168(4) 0.5838(3) 0.0472(18) Uani 1 1 d . . . . .
H20 H 0.044114 0.665306 0.581216 0.057 Uiso 1 1 calc R . . . .
C51 C 0.6569(6) 1.1751(4) 0.5789(2) 0.0426(17) Uani 1 1 d . . . . .
H51 H 0.598477 1.207462 0.581120 0.051 Uiso 1 1 calc R . . . .
C18 C 0.1134(5) 0.8322(4) 0.6347(3) 0.0379(16) Uani 1 1 d . . . . .
C21 C 0.1119(6) 0.7539(5) 0.5403(3) 0.0477(19) Uani 1 1 d . . . . .
H21 H 0.111170 0.726832 0.508730 0.057 Uiso 1 1 calc R . . . .
C11 C 0.0745(5) 0.8345(4) 0.7294(3) 0.0404(16) Uani 1 1 d . . . . .
H11 H 0.007549 0.810670 0.721110 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8753(6) 0.7182(4) 0.8613(3) 0.0486(19) Uani 1 1 d . . . . .
H35 H 0.927865 0.693995 0.842434 0.058 Uiso 1 1 calc R . . . .
C57 C 0.8267(6) 0.9382(5) 0.5202(3) 0.053(2) Uani 1 1 d . . . . .
H57 H 0.825924 0.889459 0.502192 0.063 Uiso 1 1 calc R . . . .
C52 C 0.7503(6) 1.2043(5) 0.5977(3) 0.0495(18) Uani 1 1 d . . . . .
H52 H 0.753531 1.255395 0.612681 0.059 Uiso 1 1 calc R . . . .
C53 C 0.8331(6) 1.1601(5) 0.5944(3) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.894539 1.179606 0.607958 0.063 Uiso 1 1 calc R . . . .
C12 C 0.0588(6) 0.8899(4) 0.7748(3) 0.0485(19) Uani 1 1 d . . . . .
H12A H 0.030452 0.859773 0.803080 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.012399 0.932539 0.765308 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.123643 0.912712 0.784861 0.073 Uiso 1 1 calc GR . . . .
C56 C 0.7385(6) 0.9790(4) 0.5281(3) 0.0455(18) Uani 1 1 d . . . . .
H56 H 0.676837 0.956786 0.516724 0.055 Uiso 1 1 calc R . . . .
C16 C 0.1871(5) 0.9491(4) 0.5941(3) 0.0434(16) Uani 1 1 d . . . . .
H16 H 0.213728 0.974331 0.564827 0.052 Uiso 1 1 calc R . . . .
C37 C 0.8212(5) 0.7851(4) 0.9364(3) 0.0492(18) Uani 1 1 d . . . . .
H37 H 0.835443 0.805491 0.969135 0.059 Uiso 1 1 calc R . . . .
C49 C 0.4659(5) 1.1334(4) 0.5338(3) 0.0447(18) Uani 1 1 d . . . . .
H49A H 0.406420 1.109970 0.517795 0.067 Uiso 1 1 calc GR . . . .
H49B H 0.490461 1.177551 0.513109 0.067 Uiso 1 1 calc GR . . . .
H49C H 0.447894 1.153042 0.567567 0.067 Uiso 1 1 calc GR . . . .
C80 C 0.3028(6) 0.9717(4) 0.9430(3) 0.0488(18) Uani 1 1 d . . . . .
H80 H 0.341125 0.947221 0.968986 0.059 Uiso 1 1 calc R . . . .
C54 C 0.8313(6) 1.0839(5) 0.5708(3) 0.0507(19) Uani 1 1 d . . . . .
C67 C 0.2206(6) 0.4395(4) 0.6811(3) 0.0495(19) Uani 1 1 d . . . . .
H67A H 0.282347 0.426975 0.662409 0.074 Uiso 1 1 calc GR . . . .
H67B H 0.170781 0.397610 0.675556 0.074 Uiso 1 1 calc GR . . . .
H67C H 0.235884 0.443410 0.717298 0.074 Uiso 1 1 calc GR . . . .
C59 C 0.9209(6) 1.0390(6) 0.5645(3) 0.060(2) Uani 1 1 d . . . . .
H59 H 0.982605 1.057868 0.578092 0.071 Uiso 1 1 calc R . . . .
C36 C 0.8955(6) 0.7493(5) 0.9094(3) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.961409 0.745411 0.923245 0.068 Uiso 1 1 calc R . . . .
C62 C 0.1781(6) 0.2680(4) 0.9037(3) 0.0527(19) Uani 1 1 d . . . . .
H62A H 0.136681 0.315712 0.907673 0.079 Uiso 1 1 calc GR . . . .
H62B H 0.165215 0.231810 0.932004 0.079 Uiso 1 1 calc GR . . . .
H62C H 0.161074 0.241736 0.871806 0.079 Uiso 1 1 calc GR . . . .
C63 C 0.3564(5) 0.2018(4) 0.8846(3) 0.0468(18) Uani 1 1 d . . . . .
H63A H 0.322679 0.184060 0.853657 0.070 Uiso 1 1 calc GR . . . .
H63B H 0.345064 0.162925 0.911618 0.070 Uiso 1 1 calc GR . . . .
H63C H 0.428850 0.206869 0.878336 0.070 Uiso 1 1 calc GR . . . .
C58 C 0.9183(6) 0.9685(6) 0.5389(3) 0.065(2) Uani 1 1 d . . . . .
H58 H 0.978948 0.939751 0.533684 0.078 Uiso 1 1 calc R . . . .
C66 C 0.1638(8) 0.5050(5) 0.5943(3) 0.069(3) Uani 1 1 d . . . . .
H66A H 0.142448 0.551038 0.574466 0.103 Uiso 1 1 calc GR . . . .
H66B H 0.114771 0.462062 0.590165 0.103 Uiso 1 1 calc GR . . . .
H66C H 0.230018 0.487132 0.582593 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S61 O60 1.495(5) . ?
S61 C62 1.770(8) . ?
S61 C63 1.773(7) . ?
S64 O65 1.492(5) . ?
S64 C67 1.782(7) . ?
S64 C66 1.777(8) . ?
O46 C45 1.236(7) . ?
O69 C68 1.239(8) . ?
O24 C23 1.239(7) . ?
O5 H5 0.8400 . ?
O5 C4 1.352(8) . ?
O9 C8 1.233(8) . ?
O42 H42 0.8400 . ?
O42 C41 1.348(8) . ?
O60 H60 0.8400 . ?
N38 C44 1.347(8) . ?
N38 C39 1.332(8) . ?
N70 H70 0.8800 . ?
N70 C68 1.335(8) . ?
N70 C71 1.476(8) . ?
O65 H65 0.8400 . ?
N1 C2 1.350(8) . ?
N1 C7 1.340(8) . ?
N10 H10 0.8800 . ?
N10 C8 1.347(8) . ?
N10 C11 1.468(8) . ?
N25 H25 0.8800 . ?
N25 C23 1.339(8) . ?
N25 C26 1.465(8) . ?
N47 H47 0.8800 . ?
N47 C45 1.339(8) . ?
N47 C48 1.462(8) . ?
C68 C39 1.523(9) . ?
C44 C45 1.510(9) . ?
C44 C43 1.390(9) . ?
C73 C71 1.519(8) . ?
C73 C74 1.364(9) . ?
C73 C78 1.439(9) . ?
C71 H71 1.0000 . ?
C71 C72 1.531(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.410(9) . ?
C23 C2 1.524(9) . ?
C2 C3 1.382(9) . ?
C4 C6 1.386(9) . ?
C4 C3 1.389(9) . ?
C13 C14 1.361(9) . ?
C13 C18 1.427(9) . ?
C13 C11 1.523(9) . ?
C50 C48 1.524(9) . ?
C50 C55 1.422(9) . ?
C50 C51 1.370(9) . ?
C28 C26 1.514(9) . ?
C28 C33 1.428(9) . ?
C28 C29 1.373(9) . ?
C77 C82 1.424(9) . ?
C77 C76 1.415(9) . ?
C77 C78 1.432(9) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(9) . ?
C40 C41 1.391(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.365(9) . ?
C26 H26 1.0000 . ?
C26 C27 1.524(9) . ?
C41 C43 1.409(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(10) . ?
C19 C18 1.420(9) . ?
C32 C33 1.413(9) . ?
C32 C31 1.425(9) . ?
C32 C37 1.418(9) . ?
C7 C6 1.396(9) . ?
C7 C8 1.502(9) . ?
C48 H48 1.0000 . ?
C48 C49 1.531(9) . ?
C6 H6 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C43 H43 0.9500 . ?
C33 C34 1.422(9) . ?
C17 C22 1.426(10) . ?
C17 C18 1.428(9) . ?
C17 C16 1.419(9) . ?
C82 H82 0.9500 . ?
C82 C81 1.364(10) . ?
C76 H76 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.366(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.413(9) . ?
C79 H79 0.9500 . ?
C79 C78 1.416(9) . ?
C79 C80 1.372(9) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.411(10) . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.371(9) . ?
C55 C56 1.420(10) . ?
C55 C54 1.426(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.359(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.404(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.365(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.424(10) . ?
C21 H21 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.534(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(11) . ?
C57 H57 0.9500 . ?
C57 C56 1.375(10) . ?
C57 C58 1.409(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.331(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.429(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C56 H56 0.9500 . ?
C16 H16 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.359(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C80 H80 0.9500 . ?
C54 C59 1.420(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C58 1.368(13) . ?
C36 H36 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C58 H58 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O60 S61 C62 105.5(4) . . ?
O60 S61 C63 105.8(3) . . ?
C62 S61 C63 97.7(4) . . ?
O65 S64 C67 106.4(3) . . ?
O65 S64 C66 106.2(4) . . ?
C66 S64 C67 96.4(4) . . ?
C4 O5 H5 109.5 . . ?
C41 O42 H42 109.5 . . ?
S61 O60 H60 109.5 . . ?
C39 N38 C44 115.6(5) . . ?
C68 N70 H70 120.6 . . ?
C68 N70 C71 118.9(5) . . ?
C71 N70 H70 120.6 . . ?
S64 O65 H65 109.5 . . ?
C7 N1 C2 115.1(5) . . ?
C8 N10 H10 119.6 . . ?
C8 N10 C11 120.8(5) . . ?
C11 N10 H10 119.6 . . ?
C23 N25 H25 120.4 . . ?
C23 N25 C26 119.3(5) . . ?
C26 N25 H25 120.4 . . ?
C45 N47 H47 118.4 . . ?
C45 N47 C48 123.3(5) . . ?
C48 N47 H47 118.4 . . ?
O69 C68 N70 123.2(6) . . ?
O69 C68 C39 120.7(6) . . ?
N70 C68 C39 116.1(6) . . ?
N38 C44 C45 117.3(5) . . ?
N38 C44 C43 124.4(6) . . ?
C43 C44 C45 118.2(6) . . ?
C74 C73 C71 120.0(6) . . ?
C74 C73 C78 119.1(6) . . ?
C78 C73 C71 120.7(5) . . ?
N70 C71 C73 111.3(5) . . ?
N70 C71 H71 107.7 . . ?
N70 C71 C72 111.2(5) . . ?
C73 C71 H71 107.7 . . ?
C73 C71 C72 111.1(5) . . ?
C72 C71 H71 107.7 . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.3(6) . . ?
C75 C74 H74 118.9 . . ?
O24 C23 N25 123.4(6) . . ?
O24 C23 C2 120.3(6) . . ?
N25 C23 C2 116.3(6) . . ?
N1 C2 C23 116.5(5) . . ?
N1 C2 C3 125.4(6) . . ?
C3 C2 C23 118.1(6) . . ?
O46 C45 N47 124.3(6) . . ?
O46 C45 C44 120.5(6) . . ?
N47 C45 C44 115.2(6) . . ?
O5 C4 C6 117.9(6) . . ?
O5 C4 C3 123.2(6) . . ?
C6 C4 C3 118.9(6) . . ?
C14 C13 C18 118.6(6) . . ?
C14 C13 C11 121.4(6) . . ?
C18 C13 C11 119.9(6) . . ?
C55 C50 C48 120.2(6) . . ?
C51 C50 C48 120.4(6) . . ?
C51 C50 C55 119.5(6) . . ?
C33 C28 C26 120.5(6) . . ?
C29 C28 C26 120.4(6) . . ?
C29 C28 C33 119.0(6) . . ?
C82 C77 C78 118.6(6) . . ?
C76 C77 C82 122.2(6) . . ?
C76 C77 C78 119.2(6) . . ?
C39 C40 H40 121.1 . . ?
C39 C40 C41 117.9(6) . . ?
C41 C40 H40 121.1 . . ?
N38 C39 C68 116.5(6) . . ?
N38 C39 C40 125.6(6) . . ?
C40 C39 C68 117.9(6) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.5(6) . . ?
C76 C75 H75 120.3 . . ?
N25 C26 C28 112.4(5) . . ?
N25 C26 H26 107.5 . . ?
N25 C26 C27 110.0(5) . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 111.6(5) . . ?
C27 C26 H26 107.5 . . ?
O42 C41 C40 124.6(6) . . ?
O42 C41 C43 117.0(6) . . ?
C40 C41 C43 118.4(6) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(7) . . ?
C18 C19 H19 119.3 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 C37 119.5(6) . . ?
C37 C32 C31 120.4(6) . . ?
N1 C7 C6 124.5(6) . . ?
N1 C7 C8 117.9(5) . . ?
C6 C7 C8 117.7(6) . . ?
N47 C48 C50 110.4(5) . . ?
N47 C48 H48 107.2 . . ?
N47 C48 C49 109.3(5) . . ?
C50 C48 H48 107.2 . . ?
C50 C48 C49 115.1(6) . . ?
C49 C48 H48 107.2 . . ?
C4 C6 C7 118.4(6) . . ?
C4 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
O9 C8 N10 123.9(6) . . ?
O9 C8 C7 120.2(6) . . ?
N10 C8 C7 115.9(6) . . ?
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 . . ?
C44 C43 C41 118.1(6) . . ?
C44 C43 H43 121.0 . . ?
C41 C43 H43 121.0 . . ?
C32 C33 C28 119.1(6) . . ?
C32 C33 C34 118.1(6) . . ?
C34 C33 C28 122.8(6) . . ?
C22 C17 C18 119.6(6) . . ?
C16 C17 C22 121.6(7) . . ?
C16 C17 C18 118.8(6) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 C77 121.1(7) . . ?
C81 C82 H82 119.5 . . ?
C77 C76 H76 119.4 . . ?
C75 C76 C77 121.2(6) . . ?
C75 C76 H76 119.4 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 H31 120.1 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.1(6) . . ?
C29 C30 H30 119.9 . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C80 C79 C78 121.3(6) . . ?
C77 C78 C73 118.6(6) . . ?
C79 C78 C73 123.1(6) . . ?
C79 C78 C77 118.3(6) . . ?
C2 C3 C4 117.8(6) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.1(7) . . ?
C15 C14 H14 118.4 . . ?
C28 C29 C30 121.8(6) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C50 C55 C54 119.1(7) . . ?
C56 C55 C50 123.3(6) . . ?
C56 C55 C54 117.5(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(7) . . ?
C16 C15 H15 120.6 . . ?
C82 C81 H81 119.8 . . ?
C82 C81 C80 120.4(7) . . ?
C80 C81 H81 119.8 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(7) . . ?
C21 C20 H20 119.6 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.2(7) . . ?
C52 C51 H51 119.4 . . ?
C13 C18 C17 119.2(6) . . ?
C19 C18 C13 123.1(6) . . ?
C19 C18 C17 117.7(6) . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N10 C11 C13 111.1(5) . . ?
N10 C11 H11 107.2 . . ?
N10 C11 C12 108.5(6) . . ?
C13 C11 H11 107.2 . . ?
C13 C11 C12 115.2(6) . . ?
C12 C11 H11 107.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(7) . . ?
C36 C35 H35 119.7 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(8) . . ?
C58 C57 H57 120.0 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(7) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.3(7) . . ?
C54 C53 H53 119.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.5(7) . . ?
C57 C56 H56 119.3 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(7) . . ?
C15 C16 H16 119.3 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.9(7) . . ?
C36 C37 H37 119.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C79 C80 C81 120.3(7) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C55 C54 C53 118.7(7) . . ?
C59 C54 C55 120.1(8) . . ?
C59 C54 C53 121.2(7) . . ?
S64 C67 H67A 109.5 . . ?
S64 C67 H67B 109.5 . . ?
S64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.1(8) . . ?
C58 C59 H59 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36 119.9 . . ?
S61 C62 H62A 109.5 . . ?
S61 C62 H62B 109.5 . . ?
S61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
S61 C63 H63A 109.5 . . ?
S61 C63 H63B 109.5 . . ?
S61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.7(8) . . ?
C59 C58 H58 119.7 . . ?
S64 C66 H66A 109.5 . . ?
S64 C66 H66B 109.5 . . ?
S64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O60 0.84 1.81 2.634(7) 168.4 .
O42 H42 O65 0.84 1.85 2.648(7) 158.3 .
N70 H70 O24_$1 0.88 2.13 2.972(7) 160.4 3_656
N10 H10 O69 0.88 2.12 2.951(7) 158.0 .
N25 H25 O69 0.88 2.11 2.963(7) 163.6 .
N47 H47 O24_$1 0.88 2.16 2.988(7) 156.0 3_656
C75 H75 O9_$2 0.95 2.26 3.034(8) 138.1 3_556

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
O69 C68 C39 N38 179.4(6) . . . . ?
O69 C68 C39 C40 -2.6(9) . . . . ?
O24 C23 C2 N1 179.0(6) . . . . ?
O24 C23 C2 C3 -1.2(9) . . . . ?
O5 C4 C6 C7 -178.5(6) . . . . ?
O5 C4 C3 C2 178.4(6) . . . . ?
O42 C41 C43 C44 -177.9(6) . . . . ?
N38 C44 C45 O46 179.3(6) . . . . ?
N38 C44 C45 N47 -0.4(8) . . . . ?
N38 C44 C43 C41 -0.6(10) . . . . ?
N70 C68 C39 N38 -3.7(8) . . . . ?
N70 C68 C39 C40 174.3(6) . . . . ?
N1 C2 C3 C4 -1.1(10) . . . . ?
N1 C7 C6 C4 1.0(10) . . . . ?
N1 C7 C8 O9 -177.2(6) . . . . ?
N1 C7 C8 N10 1.4(9) . . . . ?
N25 C23 C2 N1 -2.4(8) . . . . ?
N25 C23 C2 C3 177.4(6) . . . . ?
C68 N70 C71 C73 -83.4(7) . . . . ?
C68 N70 C71 C72 152.1(5) . . . . ?
C44 N38 C39 C68 178.4(5) . . . . ?
C44 N38 C39 C40 0.6(9) . . . . ?
C73 C74 C75 C76 1.4(10) . . . . ?
C71 N70 C68 O69 2.2(9) . . . . ?
C71 N70 C68 C39 -174.6(5) . . . . ?
C71 C73 C74 C75 179.0(6) . . . . ?
C71 C73 C78 C77 -178.7(6) . . . . ?
C71 C73 C78 C79 2.8(9) . . . . ?
C74 C73 C71 N70 -36.4(8) . . . . ?
C74 C73 C71 C72 88.2(7) . . . . ?
C74 C73 C78 C77 5.0(9) . . . . ?
C74 C73 C78 C79 -173.5(6) . . . . ?
C74 C75 C76 C77 1.6(10) . . . . ?
C23 N25 C26 C28 -87.6(7) . . . . ?
C23 N25 C26 C27 147.4(6) . . . . ?
C23 C2 C3 C4 179.1(6) . . . . ?
C2 N1 C7 C6 -2.0(9) . . . . ?
C2 N1 C7 C8 178.3(5) . . . . ?
C45 N47 C48 C50 -124.8(7) . . . . ?
C45 N47 C48 C49 107.6(7) . . . . ?
C45 C44 C43 C41 -179.6(6) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C50 C55 C56 C57 174.2(7) . . . . ?
C50 C55 C54 C53 1.5(10) . . . . ?
C50 C55 C54 C59 -177.5(7) . . . . ?
C50 C51 C52 C53 0.8(11) . . . . ?
C28 C33 C34 C35 178.9(7) . . . . ?
C77 C82 C81 C80 -0.9(11) . . . . ?
C40 C41 C43 C44 0.6(9) . . . . ?
C39 N38 C44 C45 179.0(5) . . . . ?
C39 N38 C44 C43 0.0(9) . . . . ?
C39 C40 C41 O42 178.4(6) . . . . ?
C39 C40 C41 C43 -0.1(9) . . . . ?
C26 N25 C23 O24 3.4(9) . . . . ?
C26 N25 C23 C2 -175.2(5) . . . . ?
C26 C28 C33 C32 -179.6(6) . . . . ?
C26 C28 C33 C34 2.2(9) . . . . ?
C26 C28 C29 C30 -179.7(6) . . . . ?
C41 C40 C39 N38 -0.6(10) . . . . ?
C41 C40 C39 C68 -178.3(6) . . . . ?
C19 C20 C21 C22 -1.5(11) . . . . ?
C32 C33 C34 C35 0.6(10) . . . . ?
C32 C31 C30 C29 1.9(10) . . . . ?
C32 C37 C36 C35 -0.8(13) . . . . ?
C7 N1 C2 C23 -178.1(5) . . . . ?
C7 N1 C2 C3 2.1(9) . . . . ?
C48 N47 C45 O46 6.0(10) . . . . ?
C48 N47 C45 C44 -174.3(5) . . . . ?
C48 C50 C55 C56 3.6(10) . . . . ?
C48 C50 C55 C54 179.9(6) . . . . ?
C48 C50 C51 C52 178.9(6) . . . . ?
C6 C4 C3 C2 -0.1(9) . . . . ?
C6 C7 C8 O9 3.1(10) . . . . ?
C6 C7 C8 N10 -178.4(6) . . . . ?
C8 N10 C11 C13 -132.4(6) . . . . ?
C8 N10 C11 C12 100.0(7) . . . . ?
C8 C7 C6 C4 -179.3(6) . . . . ?
C43 C44 C45 O46 -1.7(9) . . . . ?
C43 C44 C45 N47 178.6(6) . . . . ?
C33 C28 C26 N25 149.1(6) . . . . ?
C33 C28 C26 C27 -86.8(7) . . . . ?
C33 C28 C29 C30 -2.2(9) . . . . ?
C33 C32 C31 C30 -1.1(10) . . . . ?
C33 C32 C37 C36 2.5(11) . . . . ?
C33 C34 C35 C36 1.1(11) . . . . ?
C17 C22 C21 C20 -1.2(11) . . . . ?
C82 C77 C76 C75 175.5(6) . . . . ?
C82 C77 C78 C73 -179.0(6) . . . . ?
C82 C77 C78 C79 -0.4(9) . . . . ?
C82 C81 C80 C79 -0.3(11) . . . . ?
C76 C77 C82 C81 -175.5(6) . . . . ?
C76 C77 C78 C73 -2.2(9) . . . . ?
C76 C77 C78 C79 176.3(6) . . . . ?
C31 C32 C33 C28 -1.3(9) . . . . ?
C31 C32 C33 C34 177.0(6) . . . . ?
C31 C32 C37 C36 -176.8(7) . . . . ?
C31 C30 C29 C28 -0.2(10) . . . . ?
C78 C73 C71 N70 147.3(6) . . . . ?
C78 C73 C71 C72 -88.1(7) . . . . ?
C78 C73 C74 C75 -4.7(9) . . . . ?
C78 C77 C82 C81 1.2(10) . . . . ?
C78 C77 C76 C75 -1.1(10) . . . . ?
C78 C79 C80 C81 1.1(11) . . . . ?
C3 C4 C6 C7 0.2(10) . . . . ?
C14 C13 C18 C19 -176.6(6) . . . . ?
C14 C13 C18 C17 1.1(10) . . . . ?
C14 C13 C11 N10 -113.5(7) . . . . ?
C14 C13 C11 C12 10.5(10) . . . . ?
C14 C15 C16 C17 1.0(11) . . . . ?
C29 C28 C26 N25 -33.5(8) . . . . ?
C29 C28 C26 C27 90.6(7) . . . . ?
C29 C28 C33 C32 3.0(9) . . . . ?
C29 C28 C33 C34 -175.3(6) . . . . ?
C34 C35 C36 C37 -1.0(13) . . . . ?
C55 C50 C48 N47 70.2(7) . . . . ?
C55 C50 C48 C49 -165.5(6) . . . . ?
C55 C50 C51 C52 -2.1(10) . . . . ?
C55 C54 C59 C58 3.2(11) . . . . ?
C22 C17 C18 C13 -179.8(6) . . . . ?
C22 C17 C18 C19 -2.0(10) . . . . ?
C22 C17 C16 C15 178.7(7) . . . . ?
C20 C19 C18 C13 177.1(7) . . . . ?
C20 C19 C18 C17 -0.6(10) . . . . ?
C51 C50 C48 N47 -110.9(7) . . . . ?
C51 C50 C48 C49 13.5(9) . . . . ?
C51 C50 C55 C56 -175.4(6) . . . . ?
C51 C50 C55 C54 0.9(10) . . . . ?
C51 C52 C53 C54 1.8(11) . . . . ?
C18 C13 C14 C15 -1.9(10) . . . . ?
C18 C13 C11 N10 67.2(8) . . . . ?
C18 C13 C11 C12 -168.9(6) . . . . ?
C18 C19 C20 C21 2.4(10) . . . . ?
C18 C17 C22 C21 2.9(10) . . . . ?
C18 C17 C16 C15 -1.8(10) . . . . ?
C11 N10 C8 O9 4.3(10) . . . . ?
C11 N10 C8 C7 -174.1(6) . . . . ?
C11 C13 C14 C15 178.8(6) . . . . ?
C11 C13 C18 C19 2.8(10) . . . . ?
C11 C13 C18 C17 -179.6(6) . . . . ?
C52 C53 C54 C55 -2.9(11) . . . . ?
C52 C53 C54 C59 176.1(7) . . . . ?
C53 C54 C59 C58 -175.7(7) . . . . ?
C56 C55 C54 C53 178.0(6) . . . . ?
C56 C55 C54 C59 -0.9(10) . . . . ?
C56 C57 C58 C59 -0.7(12) . . . . ?
C16 C17 C22 C21 -177.6(7) . . . . ?
C16 C17 C18 C13 0.7(10) . . . . ?
C16 C17 C18 C19 178.5(6) . . . . ?
C37 C32 C33 C28 179.4(6) . . . . ?
C37 C32 C33 C34 -2.3(10) . . . . ?
C37 C32 C31 C30 178.2(7) . . . . ?
C80 C79 C78 C73 177.8(7) . . . . ?
C80 C79 C78 C77 -0.7(10) . . . . ?
C54 C55 C56 C57 -2.2(10) . . . . ?
C54 C59 C58 C57 -2.4(12) . . . . ?
C58 C57 C56 C55 3.0(11) . . . . ?

_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_tcd1909c2
_database_code_depnum_ccdc_archive 'CCDC 2427467'
loop_
_audit_author_name
_audit_author_address
'June Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C103 H121 Cl3 Eu N9 O31'
_chemical_formula_moiety         
'2(C46.5 H40.5 Eu0.5 N4.5 O4.5), 3(Cl O4), 10[CH4O]'
_chemical_formula_weight         2239.39
_chemical_melting_point          ?
_chemical_absolute_configuration rmad
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        C2
_space_group_name_Hall           'C 2y'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   13.1792(5)
_cell_length_b                   36.1412(14)
_cell_length_c                   22.3025(8)
_cell_angle_alpha                90
_cell_angle_beta                 89.9907(19)
_cell_angle_gamma                90
_cell_volume                     10623.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      66.11
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    5.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.7456.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_ambient_temperature_device_make 
'Cobra (Oxford Cryosystems Ltd, Oxford, UK)'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.65
_diffrn_source_current           0.6
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            APEX2
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'APEX2 Duo (Bruker AXS, Karlsruhe, Germany)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            77019
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         68.578
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         .
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19420
_reflns_number_gt                12883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX 6 (Bruker, 2024)'
_computing_cell_refinement       'SAINT v8.41B (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.41B (Bruker, 2016)'
_computing_structure_solution    'SHELXT v2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL v2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
Metrically orthorhombic but solved and refined as a pseudo-merohedral twin in the monolinic S.G. C2 with a refined twin ratio of 0.492(7). One naphthalene/methyl naphthalene moiety per half complex was disordered and modelled over two locations using a rigid model with geometric (DFIX, SADI, DANG, RIGU) and displacement (SIMU) restraints and constraints (EADP). Eu1 complex, C26-C37, 36:64% and Eu2 complex, C85-C94, 69:31% occupied. Donor hydrogens were not located but added geometrically and refined using a riding model. 

Anions - there is a total of 4 unique perchlorate sites in the asymmetric unit. Two perchlorates (Cl1, Cl4) are half occupied and modelled with rigid groups. The other two sites are fully occupied and disordered over two locations with occupancies Cl2, 50:50% and Cl3 75:25% occupied and modelled as rigid groups with restraints (RIGU, SIMU, ISOR) and constraints (EADP).

The Olex2 mask routine was used to remove the diffraction component of the disordered MeOH solvent, a solvent mask was calculated and 692 electrons were found in a volume of 2390Å³ in 1 void per unit cell. This is consistent with the presence of 10 [CH4O] per Asymmetric Unit which accounts for 720 electrons per unit cell. 

The chirality of the enantiopure complexes was confirmed as by the Flack parameter 0.004(7). The model has chirality at C11:S, C26B:S, C46:S, C68:S, C83:S, C103:S. 

The unit cell determination gives two unique cells, a small cell, of 13.18, 22.29, 19.22 Angstroms, beta = 110.03 degrees, and a larger cell 13.17, 36.09, 22.27, with beta approx. 90 degrees. Using the smaller cell, a solution/refinement can be found in P2(1), using a solvent mask, with R1 = 9.39% and refined as an inversion twin to determine the Flack parameter (0.056(7)). The larger cell can be either Orthorhombic C or lower symmetry Monoclinic C. Solution and refinement in either of these yields a structure in C222(1), R1 = 9.04%, a very unusual space group, and C2, R1 = 7.42%, (as a pseudomerohedral twin) respectively, both using a solvent mask. The latter structure is presented here as the optimal solution/refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1258P)²+7.2451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19420
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     2842
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2313
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_abs_structure_details 
'Refined using extra components on the TWIN instruction.'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.522(12)
2 0.485(7)
3 0.004(7)
4 -0.011(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2025-05-20
_exptl_crystal_colour_primary    colourless

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -4.00 1.00 0.0620
-1.00 -4.00 2.00 0.0770
1.00 4.00 -2.00 0.0470
2.00 0.00 -1.00 0.0820
-2.00 0.00 1.00 0.0940
0.00 -2.00 -3.00 0.0240
0.00 2.00 3.00 0.0350
1.00 -2.00 3.00 0.0550
-1.00 3.00 -1.00 0.0370
0.00 4.00 1.00 0.0400
0.00 -1.00 0.00 0.0580
-2.00 -2.00 -1.00 0.0760
-3.00 4.00 4.00 0.0780

_diffrn_radiation_detector       APEX2
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source_power             0.02979
_diffrn_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.522(12)
 0.485(7) 0.004(7) -0.011(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O99-C98 = O64-C61
 1.35 with sigma of 0.02
 C28A-C26A = C28B-C26A
 1.44 with sigma of 0.02
 C28B-C26B = C26A-C28A
 1.44 with sigma of 0.02
 C27B-C26B = C27A-C26A
 1.54 with sigma of 0.02
 N25-C26A = N25-C26B
 1.52 with sigma of 0.02
 C85A-C83 = C85B-C83
 1.5 with sigma of 0.02
 N67-C68
 1.5 with sigma of 0.02
 C47-C46
 1.54 with sigma of 0.02
 C43-C39
 1.4 with sigma of 0.02
 N102-C103
 1.4 with sigma of 0.02
 C84-C83
 1.54 with sigma of 0.02
 C80-C59 = C65-C63
 1.52 with sigma of 0.02
 H46-H56
 2.2 with sigma of 0.04
 H68-H78
 2.2 with sigma of 0.04
 N67-C65 \\sim N82-C80
 with sigma of 0.02
 C80-C59 \\sim C65-C63
 with sigma of 0.02
 C8-C6 \\sim C23-C2
 with sigma of 0.02
 C84-C83 \\sim C69-C68
 with sigma of 0.02
 C47-C46 \\sim C12-C11
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Eu2 \\sim N58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim O64 \\sim
C65 \\sim O66 \\sim N67 \\sim C68 \\sim C69 \\sim C78 \\sim C77 \\sim C76 \\sim
C75 \\sim C74 \\sim C79 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C80 \\sim
O81 \\sim N82 \\sim C83 \\sim C84 \\sim N95 \\sim C96 \\sim C97 \\sim C98 \\sim
O99 \\sim C100 \\sim O101 \\sim N102 \\sim C103 \\sim C113 \\sim C112 \\sim
C111 \\sim C110 \\sim C109 \\sim C114 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C90B \\sim C91B \\sim C92B \\sim C93B \\sim C94B \\sim C89B \\sim
C88B \\sim C87B \\sim C86B \\sim C85B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Cl4 \\sim O16 \\sim O17 \\sim O18 \\sim O19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O13A \\sim O13 \\sim O14 \\sim O15A \\sim O15 \\sim O12 \\sim O12A \\sim O14A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Eu1 \\sim N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim O7 \\sim C8
\\sim O9 \\sim N10 \\sim C11 \\sim C12 \\sim C21 \\sim C20 \\sim C19 \\sim C18
\\sim C17 \\sim C22 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C23 \\sim O24
\\sim N25 \\sim N38 \\sim C39 \\sim C40 \\sim C41 \\sim O42 \\sim C43 \\sim O44
\\sim N45 \\sim C46 \\sim C47 \\sim C56 \\sim C55 \\sim C54 \\sim C53 \\sim C52
\\sim C57 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C26A \\sim C27A \\sim
C36B \\sim C35B \\sim C34B \\sim C33B \\sim C32B \\sim C37B \\sim C28B \\sim
C29B \\sim C30B \\sim C31B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C32A \\sim C31A \\sim
C30A \\sim C29A \\sim C28A \\sim C36B \\sim C35B \\sim C34B \\sim C33B \\sim
C32B \\sim C37B \\sim C28B \\sim C29B \\sim C30B \\sim C31B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C26A \\sim C27A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C32A \\sim C31A \\sim C30A \\sim C29A \\sim C28A \\sim C26B \\sim C27B \\sim
C36B \\sim C35B \\sim C34B \\sim C33B \\sim C32B \\sim C37B \\sim C28B \\sim
C29B \\sim C30B \\sim C31B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C90B \\sim C91B \\sim C92B \\sim C93B \\sim C94B \\sim C89B \\sim C88B \\sim
C87B \\sim C86B \\sim C85B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl2 \\sim O5 \\sim O6 \\sim O10 \\sim O11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C90A \\sim C91A \\sim C92A \\sim C93A \\sim C94A \\sim C89A \\sim C88A \\sim
C87A \\sim C86A \\sim C85A \\sim C90B \\sim C91B \\sim C92B \\sim C93B \\sim
C94B \\sim C89B \\sim C88B \\sim C87B \\sim C86B \\sim C85B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C100 \\sim N102 \\sim C103 \\sim C104 \\sim C113 \\sim C112 \\sim C111 \\sim
C110 \\sim C109 \\sim C114 \\sim C105 \\sim C106 \\sim C107 \\sim C108: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O6 \\sim O5A \\sim O10 \\sim O11 \\sim O11A \\sim O6A \\sim O5 \\sim O10A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O12A) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(Cl3A) \\sim Ueq,
Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq, Uanis(O15A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O16) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(Cl3A) = Uanis(Cl3)
Uanis(O14A) = Uanis(O12A)
Uanis(C27B) = Uanis(C27A)
Uanis(C104) = Uanis(C103)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl1) = Uanis(Cl1)
Uanis(O14) = Uanis(O13) = Uanis(O12) = Uanis(O13A) = Uanis(O15)
Uanis(O10A) = Uanis(O10)
5. Rigid body (RIGU) restrains
 Eu1, N1, C2, C3, C4, C5, C6, O7, C8, O9, N10, C11, C12, C21, C20, C19, C18,
 C17, C22, C13, C14, C15, C16, C23, O24, N25, N38, C39, C40, C41, O42, C43, O44,
  N45, C46, C47, C56, C55, C54, C53, C52, C57, C48, C49, C50, C51, C26A, C27A,
 C36B, C35B, C34B, C33B, C32B, C37B, C28B, C29B, C30B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Eu2, N58, C59, C60, C61, C62, C63, O64, C65, O66, N67, C68, C69, C78, C77,
 C76, C75, C74, C79, C70, C71, C72, C73, C80, O81, N82, C83, C84, N95, C96, C97,
  C98, O99, C100, O101, N102, C103, C113, C112, C111, C110, C109, C114, C105,
 C106, C107, C108, C90B, C91B, C92B, C93B, C94B, C89B, C88B, C87B, C86B, C85B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, O16, O17, O18, O19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C34A, C35A, C36A, C37A, C32A, C31A, C30A, C29A, C28A, C36B, C35B, C34B,
 C33B, C32B, C37B, C28B, C29B, C30B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26A, C27A, C33A, C34A, C35A, C36A, C37A, C32A, C31A, C30A, C29A, C28A, C26B,
 C27B, C36B, C35B, C34B, C33B, C32B, C37B, C28B, C29B, C30B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90B, C91B, C92B, C93B, C94B, C89B, C88B, C87B, C86B, C85B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O5, O6, O10, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90A, C91A, C92A, C93A, C94A, C89A, C88A, C87A, C86A, C85A, C90B, C91B, C92B,
 C93B, C94B, C89B, C88B, C87B, C86B, C85B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C103, C104, C113, C112, C111, C110, C109, C114, C105, C106, C107, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H25A)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=Sof(C32B)=Sof(C37B)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(H30B)=Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(H25)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(C32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=
 Sof(C29A)=Sof(H29A)=Sof(C28A)=FVAR(1)
 Sof(H83A)=Sof(C90B)=Sof(H90B)=Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92B)=
 Sof(C93B)=Sof(H93B)=Sof(C94B)=Sof(C89B)=Sof(C88B)=Sof(H88B)=Sof(C87B)=
 Sof(H87B)=Sof(C86B)=Sof(H86B)=Sof(C85B)=1-FVAR(2)
 Sof(H83)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(C89A)=Sof(C88A)=Sof(H88A)=Sof(C87A)=
 Sof(H87A)=Sof(C86A)=Sof(H86A)=Sof(C85A)=FVAR(2)
 Fixed Sof: H42(0.5) H99(0.5) O16(0.5) O17(0.5) O18(0.5) O19(0.5) Cl2(0.5)
 O5(0.5) O6(0.5) O10(0.5) O11(0.5) Cl3(0.75062) O12(0.75062) O13(0.75062)
 O14(0.75062) O15(0.75062) Cl1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) Cl2A(0.5)
 O5A(0.5) O6A(0.5) O10A(0.5) O11A(0.5) Cl3A(0.24938) O12A(0.24938)
 O13A(0.24938) O14A(0.24938) O15A(0.24938)
7.a Riding coordinates:
 O7(H7), O42(H42), O64(H64), O99(H99)
7.b Free rotating group:
 Cl4(O16,O17,O18,O19), Cl2(O5,O6,O10,O11), Cl3(O12,O13,O14,O15), Cl1(O1,O2,O3,
 O4), Cl2A(O5A,O6A,O10A,O11A), Cl3A(O12A,O13A,O14A,O15A)
7.c Ternary CH refined with riding coordinates:
 C11(H11), C46(H46), C26A(H26A), C26B(H26B), C68(H68), C83(H83), C83(H83A),
 C103(H103)
7.d Me refined with riding coordinates:
 C47(H47A,H47B,H47C), C27A(H27A,H27B,H27C), C84(H84A,H84B,H84C)
7.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), N10(H10), C21(H21), C20(H20), C19(H19), C18(H18), C14(H14),
 C15(H15), C16(H16), N25(H25), N25(H25A), C40(H40), N45(H45), C56(H56),
 C55(H55), C54(H54), C53(H53), C49(H49), C50(H50), C51(H51), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C31A(H31A), C30A(H30A), C29A(H29A),
 C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B), C29B(H29B), C30B(H30B),
 C31B(H31B), C60(H60), C62(H62), N67(H67), C78(H78), C77(H77), C76(H76),
 C75(H75), C71(H71), C72(H72), C73(H73), N82(H82), C97(H97), N102(H102),
 C113(H113), C112(H112), C111(H111), C110(H110), C106(H106), C107(H107),
 C108(H108), C90A(H90A), C91A(H91A), C92A(H92A), C93A(H93A), C88A(H88A),
 C87A(H87A), C86A(H86A), C90B(H90B), C91B(H91B), C92B(H92B), C93B(H93B),
 C88B(H88B), C87B(H87B), C86B(H86B)
7.f Fitted hexagon refined as free rotating group:
 N1(C2,C3,C4,C5,C6)
7.g Naphthalene refined as free rotating group:
 C21(C20,C19,C18,C17,C22,C13,C14,C15,C16), C56(C55,C54,C53,C52,C57,C48,C49,C50,
 C51), C33A(C34A,C35A,C36A,C37A,C32A,C31A,C30A,C29A,C28A), C36B(C35B,C34B,C33B,
 C32B,C37B,C28B,C29B,C30B,C31B), C78(C77,C76,C75,C74,C79,C70,C71,C72,C73),
 C113(C112,C111,C110,C109,C114,C105,C106,C107,C108), C90A(C91A,C92A,C93A,C94A,
 C89A,C88A,C87A,C86A,C85A), C90B(C91B,C92B,C93B,C94B,C89B,C88B,C87B,C86B,C85B)
7.h Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27B(H27D,H27E,H27F), C69(H69A,H69B,H69C), C104(H10A,
 H10B,H10C)
;

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 1.000000 0.61485(4) 0.000000 0.0871(7) Uani 1 2 d S T P . .
N1 N 1.0136(11) 0.6476(4) -0.0994(5) 0.073(4) Uani 1 1 d G U . . .
C2 C 0.9458(10) 0.6378(4) -0.1443(6) 0.084(6) Uani 1 1 d DG U . . .
C3 C 0.9483(10) 0.6560(5) -0.1992(5) 0.076(5) Uani 1 1 d G U . . .
H3 H 0.901921 0.649335 -0.229980 0.091 Uiso 1 1 calc R U . . .
C4 C 1.0187(10) 0.6840(5) -0.2092(5) 0.070(5) Uani 1 1 d G U . . .
C5 C 1.0866(10) 0.6938(4) -0.1642(6) 0.082(6) Uani 1 1 d G U . . .
H5 H 1.134708 0.712912 -0.170945 0.099 Uiso 1 1 calc R U . . .
C6 C 1.0840(10) 0.6756(4) -0.1093(5) 0.067(4) Uani 1 1 d DG U . . .
O7 O 1.0269(12) 0.7046(7) -0.2607(8) 0.095(6) Uani 1 1 d . U . . .
H7 H 1.001265 0.692653 -0.289209 0.143 Uiso 1 1 d R U . . .
C8 C 1.1403(17) 0.6816(6) -0.0566(9) 0.069(4) Uani 1 1 d D U . . .
O9 O 1.1248(14) 0.6618(4) -0.0076(7) 0.088(4) Uani 1 1 d . U . . .
N10 N 1.2143(13) 0.7051(6) -0.0553(10) 0.074(4) Uani 1 1 d . U . . .
H10 H 1.228672 0.717792 -0.087851 0.089 Uiso 1 1 calc R U . . .
C11 C 1.2742(13) 0.7110(7) -0.0019(12) 0.079(5) Uani 1 1 d D U . . .
H11 H 1.293126 0.685306 0.010217 0.094 Uiso 1 1 calc R U . . .
C12 C 1.3773(15) 0.7286(8) -0.0160(15) 0.106(8) Uani 1 1 d D U . . .
H12A H 1.410224 0.714731 -0.048410 0.159 Uiso 1 1 calc R U . . .
H12B H 1.420186 0.727909 0.019840 0.159 Uiso 1 1 calc R U . . .
H12C H 1.367371 0.754313 -0.028570 0.159 Uiso 1 1 calc R U . . .
C21 C 1.3237(11) 0.6901(4) 0.1221(7) 0.104(7) Uani 1 1 d G U . . .
H21 H 1.357094 0.678321 0.089487 0.125 Uiso 1 1 calc R U . . .
C20 C 1.3495(13) 0.6810(5) 0.1807(9) 0.130(10) Uani 1 1 d G U . . .
H20 H 1.400519 0.663039 0.188157 0.156 Uiso 1 1 calc R U . . .
C19 C 1.3006(16) 0.6982(6) 0.2283(7) 0.134(9) Uani 1 1 d G U . . .
H19 H 1.318232 0.692037 0.268387 0.160 Uiso 1 1 calc R U . . .
C18 C 1.2259(15) 0.7245(6) 0.2174(5) 0.132(9) Uani 1 1 d G U . . .
H18 H 1.192518 0.736318 0.249947 0.159 Uiso 1 1 calc R U . . .
C17 C 1.2001(10) 0.7336(4) 0.1588(5) 0.116(8) Uani 1 1 d G U . . .
C22 C 1.2490(9) 0.7164(3) 0.1111(5) 0.092(6) Uani 1 1 d G U . . .
C13 C 1.2232(11) 0.7255(5) 0.0525(5) 0.088(5) Uani 1 1 d G U . . .
C14 C 1.1485(12) 0.7518(5) 0.0415(6) 0.094(6) Uani 1 1 d G U . . .
H14 H 1.130911 0.757984 0.001481 0.113 Uiso 1 1 calc R U . . .
C15 C 1.0997(12) 0.7690(5) 0.0892(8) 0.136(10) Uani 1 1 d G U . . .
H15 H 1.048622 0.786983 0.081709 0.163 Uiso 1 1 calc R U . . .
C16 C 1.1255(13) 0.7599(5) 0.1478(7) 0.141(10) Uani 1 1 d G U . . .
H16 H 1.092044 0.771701 0.180379 0.170 Uiso 1 1 calc R U . . .
C23 C 0.8749(19) 0.6111(8) -0.1322(11) 0.083(5) Uani 1 1 d D U . . .
O24 O 0.8884(16) 0.5955(6) -0.0740(9) 0.092(5) Uani 1 1 d . U . . .
N25 N 0.8069(17) 0.5993(7) -0.1700(11) 0.099(6) Uani 1 1 d D U . . .
H25 H 0.814980 0.606861 -0.207170 0.119 Uiso 0.31(2) 1 calc R U P A 1
H25A H 0.794829 0.608052 -0.206091 0.119 Uiso 0.69(2) 1 calc R U P A 2
N38 N 1.000000 0.5436(9) 0.000000 0.092(7) Uani 1 2 d S TU P . .
C39 C 0.9313(19) 0.5269(7) 0.0344(10) 0.077(5) Uani 1 1 d D U . . .
C40 C 0.919(2) 0.4869(8) 0.0341(12) 0.091(7) Uani 1 1 d . U . . .
H40 H 0.865059 0.474143 0.053518 0.110 Uiso 1 1 calc R U . . .
C41 C 1.000000 0.4686(9) 0.000000 0.090(9) Uani 1 2 d S TU P . .
O42 O 1.000000 0.4307(7) 0.000000 0.107(8) Uani 1 2 d S TU P . .
H42 H 1.060068 0.422902 -0.000972 0.161 Uiso 0.5 1 d R U P . .
C43 C 0.8610(17) 0.5500(7) 0.0654(10) 0.074(5) Uani 1 1 d D U . . .
O44 O 0.8679(16) 0.5836(6) 0.0577(8) 0.096(5) Uani 1 1 d . U . . .
N45 N 0.7834(15) 0.5363(8) 0.0933(9) 0.089(5) Uani 1 1 d . U . . .
H45 H 0.769446 0.512512 0.092250 0.107 Uiso 1 1 calc R U . . .
C46 C 0.7190(15) 0.5629(7) 0.1275(11) 0.092(5) Uani 1 1 d D U . . .
H46 H 0.701378 0.583167 0.098800 0.111 Uiso 1 1 calc DR U . . .
C47 C 0.617(2) 0.5431(13) 0.1428(19) 0.161(15) Uani 1 1 d D U . . .
H47A H 0.590876 0.531003 0.106773 0.242 Uiso 1 1 calc R U . . .
H47B H 0.629421 0.524504 0.173994 0.242 Uiso 1 1 calc R U . . .
H47C H 0.568205 0.561332 0.157310 0.242 Uiso 1 1 calc R U . . .
C56 C 0.6525(11) 0.6345(5) 0.1693(7) 0.143(11) Uani 1 1 d G U . . .
H56 H 0.622007 0.623969 0.134647 0.172 Uiso 1 1 calc DR U . . .
C55 C 0.6218(14) 0.6691(5) 0.1894(10) 0.168(13) Uani 1 1 d G U . . .
H55 H 0.570247 0.682259 0.168573 0.202 Uiso 1 1 calc R U . . .
C54 C 0.6664(17) 0.6845(4) 0.2401(10) 0.184(14) Uani 1 1 d G U . . .
H54 H 0.645366 0.708190 0.253842 0.221 Uiso 1 1 calc R U . . .
C53 C 0.7417(16) 0.6653(4) 0.2706(8) 0.160(11) Uani 1 1 d G U . . .
H53 H 0.772245 0.675833 0.305186 0.192 Uiso 1 1 calc R U . . .
C52 C 0.7725(10) 0.6307(4) 0.2504(5) 0.121(8) Uani 1 1 d G U . . .
C57 C 0.7279(8) 0.6153(4) 0.1998(5) 0.099(6) Uani 1 1 d G U . . .
C48 C 0.7586(11) 0.5807(4) 0.1796(5) 0.086(5) Uani 1 1 d G U . . .
C49 C 0.8340(11) 0.5614(4) 0.2101(7) 0.084(6) Uani 1 1 d G U . . .
H49 H 0.854999 0.537766 0.196335 0.101 Uiso 1 1 calc R U . . .
C50 C 0.8786(10) 0.5768(5) 0.2608(7) 0.087(6) Uani 1 1 d G U . . .
H50 H 0.930120 0.563697 0.281604 0.105 Uiso 1 1 calc R U . . .
C51 C 0.8479(11) 0.6115(5) 0.2809(6) 0.098(6) Uani 1 1 d G U . . .
H51 H 0.878363 0.621985 0.315532 0.117 Uiso 1 1 calc R U . . .
C26A C 0.716(3) 0.5743(10) -0.160(3) 0.082(9) Uani 0.31(2) 1 d D U P A 1
H26A H 0.679200 0.584506 -0.124173 0.099 Uiso 0.31(2) 1 calc R U P A 1
C27A C 0.641(6) 0.577(3) -0.213(4) 0.098(9) Uani 0.31(2) 1 d D U P A 1
H27A H 0.623329 0.602601 -0.220385 0.146 Uiso 0.31(2) 1 calc R U P A 1
H27B H 0.672385 0.566088 -0.248809 0.146 Uiso 0.31(2) 1 calc R U P A 1
H27C H 0.579101 0.562751 -0.203183 0.146 Uiso 0.31(2) 1 calc R U P A 1
C33A C 0.712(4) 0.4568(11) -0.045(2) 0.101(10) Uani 0.31(2) 1 d G U P A 1
H33A H 0.737928 0.432510 -0.040280 0.121 Uiso 0.31(2) 1 calc R U P A 1
C34A C 0.637(4) 0.4699(14) -0.0071(19) 0.099(11) Uani 0.31(2) 1 d G U P A 1
H34A H 0.611153 0.454495 0.023972 0.119 Uiso 0.31(2) 1 calc R U P A 1
C35A C 0.599(3) 0.5055(14) -0.0143(16) 0.095(12) Uani 0.31(2) 1 d G U P A 1
H35A H 0.547287 0.514436 0.011779 0.114 Uiso 0.31(2) 1 calc R U P A 1
C36A C 0.636(3) 0.5281(11) -0.0597(16) 0.084(11) Uani 0.31(2) 1 d G U P A 1
H36A H 0.610194 0.552393 -0.064668 0.101 Uiso 0.31(2) 1 calc R U P A 1
C37A C 0.711(2) 0.5150(8) -0.0979(12) 0.074(8) Uani 0.31(2) 1 d G U P A 1
C32A C 0.749(3) 0.4794(8) -0.0906(14) 0.085(8) Uani 0.31(2) 1 d G U P A 1
C31A C 0.825(3) 0.4663(9) -0.1288(19) 0.085(9) Uani 0.31(2) 1 d G U P A 1
H31A H 0.850602 0.441996 -0.123857 0.102 Uiso 0.31(2) 1 calc R U P A 1
C30A C 0.862(3) 0.4889(12) -0.1742(16) 0.079(9) Uani 0.31(2) 1 d G U P A 1
H30A H 0.913512 0.479952 -0.200304 0.095 Uiso 0.31(2) 1 calc R U P A 1
C29A C 0.824(3) 0.5245(11) -0.1815(15) 0.071(9) Uani 0.31(2) 1 d G U P A 1
H29A H 0.849647 0.539893 -0.212500 0.085 Uiso 0.31(2) 1 calc R U P A 1
C28A C 0.749(3) 0.5375(9) -0.1433(15) 0.065(8) Uani 0.31(2) 1 d DG U P A 1
C26B C 0.752(2) 0.5670(7) -0.1394(16) 0.087(8) Uani 0.69(2) 1 d D U P A 2
H26B H 0.733018 0.573771 -0.097414 0.104 Uiso 0.69(2) 1 calc R U P A 2
C27B C 0.656(3) 0.5667(12) -0.1801(19) 0.098(9) Uani 0.69(2) 1 d D U P A 2
H27D H 0.675986 0.561550 -0.221565 0.146 Uiso 0.69(2) 1 calc R U P A 2
H27E H 0.622539 0.590890 -0.178077 0.146 Uiso 0.69(2) 1 calc R U P A 2
H27F H 0.609037 0.547500 -0.166193 0.146 Uiso 0.69(2) 1 calc R U P A 2
C36B C 0.6836(14) 0.5057(6) -0.0638(9) 0.087(7) Uani 0.69(2) 1 d G U P A 2
H36B H 0.652674 0.529374 -0.060316 0.104 Uiso 0.69(2) 1 calc R U P A 2
C35B C 0.6515(15) 0.4767(7) -0.0276(9) 0.103(8) Uani 0.69(2) 1 d G U P A 2
H35B H 0.598508 0.480514 0.000638 0.124 Uiso 0.69(2) 1 calc R U P A 2
C34B C 0.6968(17) 0.4421(7) -0.0327(10) 0.098(8) Uani 0.69(2) 1 d G U P A 2
H34B H 0.674760 0.422285 -0.007978 0.117 Uiso 0.69(2) 1 calc R U P A 2
C33B C 0.7742(17) 0.4366(5) -0.0741(10) 0.098(7) Uani 0.69(2) 1 d G U P A 2
H33B H 0.805178 0.412916 -0.077549 0.118 Uiso 0.69(2) 1 calc R U P A 2
C32B C 0.8064(12) 0.4656(4) -0.1103(7) 0.079(6) Uani 0.69(2) 1 d G U P A 2
C37B C 0.7611(11) 0.5002(4) -0.1051(7) 0.080(6) Uani 0.69(2) 1 d G U P A 2
C28B C 0.7933(15) 0.5292(4) -0.1413(9) 0.076(6) Uani 0.69(2) 1 d DG U P A 2
C29B C 0.8707(16) 0.5236(5) -0.1827(8) 0.072(7) Uani 0.69(2) 1 d G U P A 2
H29B H 0.892735 0.543464 -0.207421 0.086 Uiso 0.69(2) 1 calc R U P A 2
C30B C 0.9160(15) 0.4890(6) -0.1878(8) 0.086(7) Uani 0.69(2) 1 d G U P A 2
H30B H 0.968989 0.485236 -0.216039 0.103 Uiso 0.69(2) 1 calc R U P A 2
C31B C 0.8839(15) 0.4600(5) -0.1516(9) 0.082(7) Uani 0.69(2) 1 d G U P A 2
H31B H 0.914827 0.436375 -0.155086 0.098 Uiso 0.69(2) 1 calc R U P A 2
Eu2 Eu 0.500000 0.43028(4) 0.500000 0.0823(6) Uani 1 2 d S T P . .
N58 N 0.5074(11) 0.3936(5) 0.5981(5) 0.063(4) Uani 1 1 d . U . . .
C59 C 0.4472(11) 0.4028(5) 0.6444(6) 0.056(4) Uani 1 1 d D U . . .
C60 C 0.4550(14) 0.3855(6) 0.7005(7) 0.068(5) Uani 1 1 d . U . . .
H60 H 0.410216 0.391389 0.732469 0.082 Uiso 1 1 calc R U . . .
C61 C 0.5329(16) 0.3586(6) 0.7075(9) 0.082(6) Uani 1 1 d D U . . .
C62 C 0.5908(12) 0.3499(6) 0.6588(8) 0.069(5) Uani 1 1 d . U . . .
H62 H 0.639850 0.330690 0.660453 0.082 Uiso 1 1 calc R U . . .
C63 C 0.5757(12) 0.3700(6) 0.6073(7) 0.065(5) Uani 1 1 d D U . . .
O64 O 0.5375(15) 0.3409(7) 0.7591(7) 0.105(7) Uani 1 1 d D U . . .
H64 H 0.495495 0.349405 0.783918 0.157 Uiso 1 1 d R U . . .
C65 C 0.6423(15) 0.3632(7) 0.5507(9) 0.073(5) Uani 1 1 d D U . . .
O66 O 0.6240(10) 0.3814(5) 0.5104(7) 0.080(4) Uani 1 1 d . U . . .
N67 N 0.7146(14) 0.3383(8) 0.5534(10) 0.088(6) Uani 1 1 d D U . . .
H67 H 0.721038 0.323762 0.584776 0.106 Uiso 1 1 calc R U . . .
C68 C 0.7858(16) 0.3354(9) 0.5013(12) 0.104(7) Uani 1 1 d D U . . .
H68 H 0.821155 0.359126 0.491322 0.125 Uiso 1 1 calc DR U . . .
C69 C 0.8597(15) 0.3029(9) 0.5185(14) 0.118(9) Uani 1 1 d D U . . .
H69A H 0.893328 0.308630 0.556538 0.177 Uiso 1 1 calc R U . . .
H69B H 0.910835 0.299895 0.486956 0.177 Uiso 1 1 calc R U . . .
H69C H 0.820866 0.279909 0.522648 0.177 Uiso 1 1 calc R U . . .
C78 C 0.8207(10) 0.3518(4) 0.3728(6) 0.098(7) Uani 1 1 d G U . . .
H78 H 0.857079 0.363211 0.404492 0.117 Uiso 1 1 calc DR U . . .
C77 C 0.8433(13) 0.3605(5) 0.3136(7) 0.111(8) Uani 1 1 d G U . . .
H77 H 0.895154 0.377968 0.304837 0.133 Uiso 1 1 calc R U . . .
C76 C 0.7900(15) 0.3438(5) 0.2671(6) 0.127(9) Uani 1 1 d G U . . .
H76 H 0.805432 0.349776 0.226678 0.152 Uiso 1 1 calc R U . . .
C75 C 0.7141(14) 0.3183(5) 0.2799(5) 0.125(9) Uani 1 1 d G U . . .
H75 H 0.677635 0.306828 0.248172 0.150 Uiso 1 1 calc R U . . .
C74 C 0.6914(9) 0.3095(4) 0.3391(5) 0.102(7) Uani 1 1 d G U . . .
C79 C 0.7447(7) 0.3263(4) 0.3855(5) 0.093(6) Uani 1 1 d G U . . .
C70 C 0.7221(10) 0.3175(5) 0.4447(5) 0.088(6) Uani 1 1 d G U . . .
C71 C 0.6462(10) 0.2920(5) 0.4575(6) 0.109(9) Uani 1 1 d G U . . .
H71 H 0.630755 0.285987 0.497954 0.131 Uiso 1 1 calc R U . . .
C72 C 0.5929(9) 0.2752(5) 0.4111(8) 0.108(8) Uani 1 1 d G U . . .
H72 H 0.541030 0.257795 0.419796 0.129 Uiso 1 1 calc R U . . .
C73 C 0.6155(10) 0.2840(5) 0.3519(7) 0.109(7) Uani 1 1 d G U . . .
H73 H 0.579101 0.272550 0.320141 0.131 Uiso 1 1 calc R U . . .
C80 C 0.3691(13) 0.4327(6) 0.6243(9) 0.064(4) Uani 1 1 d D U . . .
O81 O 0.3778(14) 0.4469(5) 0.5766(8) 0.078(4) Uani 1 1 d . U . . .
N82 N 0.3021(9) 0.4449(6) 0.6622(8) 0.066(4) Uani 1 1 d D U . . .
H82 H 0.301532 0.435164 0.698316 0.079 Uiso 1 1 calc R U . . .
C83 C 0.2285(13) 0.4735(6) 0.6491(12) 0.090(6) Uani 1 1 d D U . . .
H83 H 0.194697 0.466604 0.610508 0.108 Uiso 0.64(3) 1 calc R U P B 1
H83A H 0.197349 0.469058 0.608823 0.108 Uiso 0.36(3) 1 calc R U P B 2
C84 C 0.1431(18) 0.4753(9) 0.6988(16) 0.138(14) Uani 1 1 d D U . . .
H84A H 0.094519 0.494904 0.688627 0.207 Uiso 1 1 calc R U . . .
H84B H 0.107656 0.451531 0.700820 0.207 Uiso 1 1 calc R U . . .
H84C H 0.174053 0.480765 0.737762 0.207 Uiso 1 1 calc R U . . .
N95 N 0.500000 0.4992(9) 0.500000 0.070(5) Uani 1 2 d S TU P . .
C96 C 0.5724(15) 0.5196(8) 0.5271(11) 0.077(5) Uani 1 1 d . U . . .
C97 C 0.5668(15) 0.5575(8) 0.5300(12) 0.083(5) Uani 1 1 d . U . . .
H97 H 0.613784 0.569972 0.555222 0.099 Uiso 1 1 calc R U . . .
C98 C 0.500000 0.5780(10) 0.500000 0.088(7) Uani 1 2 d DS TU P . .
O99 O 0.500000 0.6158(10) 0.500000 0.142(12) Uani 1 2 d DS TU P . .
H99 H 0.452695 0.623495 0.521898 0.212 Uiso 0.5 1 d R U P . .
C100 C 0.6435(16) 0.4918(9) 0.5592(12) 0.082(5) Uani 1 1 d . U . . .
O101 O 0.6242(11) 0.4588(6) 0.5611(9) 0.088(5) Uani 1 1 d . U . . .
N102 N 0.7188(13) 0.5070(8) 0.5957(10) 0.094(6) Uani 1 1 d D U . . .
H102 H 0.723488 0.531044 0.601594 0.113 Uiso 1 1 calc R U . . .
C103 C 0.7887(16) 0.4814(9) 0.6232(14) 0.117(7) Uani 1 1 d D U . . .
H103 H 0.814013 0.462390 0.594240 0.141 Uiso 1 1 calc R U . . .
C104 C 0.8788(16) 0.5080(11) 0.6475(13) 0.117(7) Uani 1 1 d . U . . .
H10A H 0.914692 0.518941 0.613363 0.176 Uiso 1 1 calc R U . . .
H10B H 0.926409 0.493436 0.671608 0.176 Uiso 1 1 calc R U . . .
H10C H 0.849644 0.527742 0.672259 0.176 Uiso 1 1 calc R U . . .
C113 C 0.8445(9) 0.4105(5) 0.6704(6) 0.125(8) Uani 1 1 d G U . . .
H113 H 0.873143 0.420602 0.634936 0.150 Uiso 1 1 calc R U . . .
C112 C 0.8787(10) 0.3767(5) 0.6922(9) 0.145(10) Uani 1 1 d G U . . .
H112 H 0.930638 0.363674 0.671588 0.174 Uiso 1 1 calc R U . . .
C111 C 0.8367(12) 0.3619(4) 0.7442(9) 0.146(10) Uani 1 1 d G U . . .
H111 H 0.860092 0.338827 0.759054 0.175 Uiso 1 1 calc R U . . .
C110 C 0.7607(12) 0.3810(4) 0.7744(7) 0.118(7) Uani 1 1 d G U . . .
H110 H 0.732049 0.370906 0.809869 0.142 Uiso 1 1 calc R U . . .
C109 C 0.7265(8) 0.4148(4) 0.7526(5) 0.096(6) Uani 1 1 d G U . . .
C114 C 0.7684(7) 0.4296(4) 0.7006(5) 0.108(7) Uani 1 1 d G U . . .
C105 C 0.7343(9) 0.4634(4) 0.6789(6) 0.091(6) Uani 1 1 d G U . . .
C106 C 0.6582(10) 0.4824(4) 0.7090(8) 0.089(6) Uani 1 1 d G U . . .
H106 H 0.634889 0.505554 0.694160 0.106 Uiso 1 1 calc R U . . .
C107 C 0.6163(10) 0.4677(5) 0.7610(7) 0.102(7) Uani 1 1 d G U . . .
H107 H 0.564340 0.480707 0.781626 0.122 Uiso 1 1 calc R U . . .
C108 C 0.6505(10) 0.4339(5) 0.7828(6) 0.105(7) Uani 1 1 d G U . . .
H108 H 0.621833 0.423781 0.818280 0.126 Uiso 1 1 calc R U . . .
C90A C 0.2848(19) 0.6040(5) 0.5663(10) 0.088(7) Uani 0.64(3) 1 d G U P B 1
H90A H 0.319903 0.626859 0.568779 0.106 Uiso 0.64(3) 1 calc R U P B 1
C91A C 0.207(2) 0.5995(7) 0.5250(10) 0.102(9) Uani 0.64(3) 1 d G U P B 1
H91A H 0.188510 0.619349 0.499281 0.123 Uiso 0.64(3) 1 calc R U P B 1
C92A C 0.1553(19) 0.5660(8) 0.5214(11) 0.107(9) Uani 0.64(3) 1 d G U P B 1
H92A H 0.101982 0.562936 0.493224 0.128 Uiso 0.64(3) 1 calc R U P B 1
C93A C 0.1820(17) 0.5369(7) 0.5591(11) 0.092(8) Uani 0.64(3) 1 d G U P B 1
H93A H 0.146846 0.514033 0.556665 0.111 Uiso 0.64(3) 1 calc R U P B 1
C94A C 0.2600(14) 0.5414(5) 0.6004(8) 0.081(6) Uani 0.64(3) 1 d G U P B 1
C89A C 0.3114(13) 0.5749(4) 0.6040(7) 0.085(7) Uani 0.64(3) 1 d G U P B 1
C88A C 0.3895(15) 0.5794(5) 0.6453(10) 0.076(7) Uani 0.64(3) 1 d G U P B 1
H88A H 0.424602 0.602272 0.647746 0.092 Uiso 0.64(3) 1 calc R U P B 1
C87A C 0.4161(17) 0.5503(7) 0.6830(10) 0.081(7) Uani 0.64(3) 1 d G U P B 1
H87A H 0.469470 0.553369 0.711187 0.098 Uiso 0.64(3) 1 calc R U P B 1
C86A C 0.365(2) 0.5168(6) 0.6794(10) 0.078(7) Uani 0.64(3) 1 d G U P B 1
H86A H 0.382945 0.496956 0.705132 0.094 Uiso 0.64(3) 1 calc R U P B 1
C85A C 0.2867(19) 0.5123(5) 0.6381(11) 0.076(7) Uani 0.64(3) 1 d DG U P B 1
C90B C 0.227(3) 0.5876(11) 0.5482(18) 0.101(10) Uani 0.36(3) 1 d G U P B 2
H90B H 0.251783 0.611751 0.540150 0.121 Uiso 0.36(3) 1 calc R U P B 2
C91B C 0.147(3) 0.5734(14) 0.5145(17) 0.105(12) Uani 0.36(3) 1 d G U P B 2
H91B H 0.117539 0.587822 0.483491 0.126 Uiso 0.36(3) 1 calc R U P B 2
C92B C 0.110(3) 0.5380(14) 0.5263(17) 0.104(11) Uani 0.36(3) 1 d G U P B 2
H92B H 0.055985 0.528329 0.503255 0.125 Uiso 0.36(3) 1 calc R U P B 2
C93B C 0.154(3) 0.5169(11) 0.5717(18) 0.102(11) Uani 0.36(3) 1 d G U P B 2
H93B H 0.128675 0.492763 0.579677 0.123 Uiso 0.36(3) 1 calc R U P B 2
C94B C 0.233(2) 0.5311(8) 0.6053(13) 0.085(9) Uani 0.36(3) 1 d G U P B 2
C89B C 0.270(2) 0.5665(7) 0.5936(13) 0.086(9) Uani 0.36(3) 1 d G U P B 2
C88B C 0.350(2) 0.5807(7) 0.6272(18) 0.086(9) Uani 0.36(3) 1 d G U P B 2
H88B H 0.374705 0.604840 0.619201 0.103 Uiso 0.36(3) 1 calc R U P B 2
C87B C 0.393(2) 0.5596(9) 0.6726(17) 0.070(8) Uani 0.36(3) 1 d G U P B 2
H87B H 0.447399 0.569275 0.695625 0.083 Uiso 0.36(3) 1 calc R U P B 2
C86B C 0.356(3) 0.5242(9) 0.6844(17) 0.072(9) Uani 0.36(3) 1 d G U P B 2
H86B H 0.385848 0.509781 0.715391 0.086 Uiso 0.36(3) 1 calc R U P B 2
C85B C 0.277(3) 0.5100(8) 0.6507(17) 0.067(7) Uani 0.36(3) 1 d DG U P B 2
Cl4 Cl 0.500000 0.6159(4) 0.000000 0.128(4) Uani 1 2 d GS TU P . .
O16 O 0.4518(19) 0.5809(7) -0.0223(13) 0.154(14) Uani 0.5 1 d G U P C -1
O17 O 0.476(2) 0.6208(9) 0.0653(3) 0.124(11) Uani 0.5 1 d G U P C -1
O18 O 0.6129(3) 0.6137(9) -0.0084(13) 0.124(10) Uani 0.5 1 d G U P C -1
O19 O 0.459(2) 0.6483(7) -0.0346(12) 0.157(14) Uani 0.5 1 d G U P C -1
Cl2 Cl 0.3254(12) 0.4360(4) 0.8497(5) 0.121(3) Uani 0.5 1 d G U P D 1
O5 O 0.293(3) 0.3962(5) 0.8491(15) 0.200(12) Uani 0.5 1 d G U P D 1
O6 O 0.360(3) 0.4471(8) 0.7883(9) 0.189(14) Uani 0.5 1 d G U P D 1
O10 O 0.4108(19) 0.4410(11) 0.8936(13) 0.198(13) Uani 0.5 1 d G U P D 1
O11 O 0.2374(18) 0.4598(8) 0.8681(13) 0.147(11) Uani 0.5 1 d G U P D 1
Cl3 Cl 0.2603(10) 0.6158(5) 0.3457(5) 0.197(8) Uani 0.7506 1 d G U P E 1
O12 O 0.2146(17) 0.5885(7) 0.3886(10) 0.190(6) Uani 0.7506 1 d G U P E 1
O13 O 0.2505(18) 0.6542(5) 0.3708(10) 0.190(6) Uani 0.7506 1 d G U P E 1
O14 O 0.3705(11) 0.6069(7) 0.3365(9) 0.190(6) Uani 0.7506 1 d G U P E 1
O15 O 0.2058(17) 0.6137(9) 0.2867(7) 0.190(6) Uani 0.7506 1 d G U P E 1
Cl1 Cl 1.0197(10) 0.4244(4) 0.5053(7) 0.113(5) Uani 0.5 1 d G U P F -1
O1 O 0.9647(19) 0.4236(10) 0.4464(10) 0.166(19) Uani 0.5 1 d G U P F -1
O2 O 1.1321(10) 0.4242(8) 0.4943(13) 0.102(9) Uani 0.5 1 d G U P F -1
O3 O 0.991(2) 0.4588(5) 0.5390(11) 0.113(9) Uani 0.5 1 d G U P F -1
O4 O 0.991(2) 0.3910(6) 0.5415(15) 0.160(15) Uani 0.5 1 d G U P F -1
Cl2A Cl 0.2302(13) 0.4282(4) 0.8421(5) 0.121(3) Uani 0.5 1 d G U P G 2
O5A O 0.313(2) 0.4252(9) 0.7960(11) 0.177(13) Uani 0.5 1 d G U P G 2
O6A O 0.257(3) 0.4052(9) 0.8958(10) 0.197(15) Uani 0.5 1 d G U P G 2
O10A O 0.1323(18) 0.4145(11) 0.8158(14) 0.198(13) Uani 0.5 1 d G . P G 2
O11A O 0.218(3) 0.4679(5) 0.8607(15) 0.162(13) Uani 0.5 1 d G U P G 2
Cl3A Cl 0.170(3) 0.6058(14) 0.3433(16) 0.197(8) Uani 0.2494 1 d G U P H 2
O12A O 0.100(4) 0.628(2) 0.383(2) 0.184(14) Uani 0.2494 1 d G U P H 2
O13A O 0.230(5) 0.632(2) 0.305(3) 0.190(6) Uani 0.2494 1 d G U P H 2
O14A O 0.241(5) 0.583(2) 0.381(3) 0.184(14) Uani 0.2494 1 d G U P H 2
O15A O 0.108(5) 0.5806(18) 0.304(3) 0.186(16) Uani 0.2494 1 d G U P H 2


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 N1 2.519(10) 2_755 ?
Eu1 N1 2.519(10) . ?
Eu1 O9 2.371(17) . ?
Eu1 O9 2.371(17) 2_755 ?
Eu1 O24 2.32(2) . ?
Eu1 O24 2.32(2) 2_755 ?
Eu1 N38 2.58(3) . ?
Eu1 O44 2.442(18) 2_755 ?
Eu1 O44 2.442(18) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C23 1.37(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 O7 1.373(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C8 1.407(19) . ?
O7 H7 0.8401 . ?
C8 O9 1.32(3) . ?
C8 N10 1.29(3) . ?
N10 H10 0.8800 . ?
N10 C11 1.45(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.53(2) . ?
C11 C13 1.48(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 C22 1.3900 . ?
C17 C16 1.3900 . ?
C22 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C23 O24 1.43(3) . ?
C23 N25 1.30(3) . ?
N25 H25 0.8800 . ?
N25 H25A 0.8800 . ?
N25 C26A 1.52(3) . ?
N25 C26B 1.53(2) . ?
N38 C39 1.33(3) . ?
N38 C39 1.33(3) 2_755 ?
C39 C40 1.46(4) . ?
C39 C43 1.43(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.47(3) . ?
C41 O42 1.37(3) . ?
O42 H42 0.8400 2_755 ?
O42 H42 0.8400 . ?
C43 O44 1.23(3) . ?
C43 N45 1.29(3) . ?
N45 H45 0.8800 . ?
N45 C46 1.49(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.56(2) . ?
C46 C48 1.43(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C56 C57 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 C57 1.3900 . ?
C52 C51 1.3900 . ?
C57 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C26A H26A 1.0000 . ?
C26A C27A 1.54(3) . ?
C26A C28A 1.45(2) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C32A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A C32A 1.3900 . ?
C37A C28A 1.3900 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C26B H26B 1.0000 . ?
C26B C27B 1.55(2) . ?
C26B C28B 1.47(2) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.3900 . ?
C36B C37B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C32B C37B 1.3900 . ?
C32B C31B 1.3900 . ?
C37B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
Eu2 N58 2.559(12) . ?
Eu2 N58 2.559(12) 2_656 ?
Eu2 C65 3.27(2) 2_656 ?
Eu2 O66 2.416(17) 2_656 ?
Eu2 O66 2.416(17) . ?
Eu2 C80 3.266(19) 2_656 ?
Eu2 O81 2.423(18) 2_656 ?
Eu2 O81 2.423(18) . ?
Eu2 N95 2.49(3) . ?
Eu2 C100 3.21(3) 2_656 ?
Eu2 O101 2.366(14) . ?
Eu2 O101 2.366(14) 2_656 ?
N58 C59 1.344(17) . ?
N58 C63 1.260(19) . ?
C59 C60 1.405(19) . ?
C59 C80 1.557(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.42(2) . ?
C61 C62 1.36(2) . ?
C61 O64 1.319(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.37(2) . ?
C63 C65 1.557(16) . ?
O64 H64 0.8400 . ?
C65 O66 1.14(3) . ?
C65 N67 1.31(3) . ?
N67 H67 0.8800 . ?
N67 C68 1.50(2) . ?
C68 H68 1.0000 . ?
C68 C69 1.57(3) . ?
C68 C70 1.65(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C78 C79 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 C79 1.3900 . ?
C74 C73 1.3900 . ?
C79 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C80 O81 1.19(3) . ?
C80 N82 1.30(2) . ?
N82 H82 0.8800 . ?
N82 C83 1.45(2) . ?
C83 H83 1.0000 . ?
C83 H83A 1.0000 . ?
C83 C84 1.582(19) . ?
C83 C85A 1.62(2) . ?
C83 C85B 1.47(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
N95 C96 1.35(3) . ?
N95 C96 1.35(3) 2_656 ?
C96 C97 1.38(4) . ?
C96 C100 1.55(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.33(3) . ?
C98 O99 1.36(3) . ?
O99 H99 0.8399 . ?
O99 H99 0.8399 2_656 ?
C100 O101 1.22(4) . ?
C100 N102 1.40(3) . ?
N102 H102 0.8800 . ?
N102 C103 1.44(2) . ?
C103 H103 1.0000 . ?
C103 C104 1.62(4) . ?
C103 C105 1.57(3) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C113 H113 0.9500 . ?
C113 C112 1.3900 . ?
C113 C114 1.3900 . ?
C112 H112 0.9500 . ?
C112 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C109 1.3900 . ?
C109 C114 1.3900 . ?
C109 C108 1.3900 . ?
C114 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C90A H90A 0.9500 . ?
C90A C91A 1.3900 . ?
C90A C89A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A C89A 1.3900 . ?
C94A C85A 1.3900 . ?
C89A C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C88A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C85A 1.3900 . ?
C90B H90B 0.9500 . ?
C90B C91B 1.3900 . ?
C90B C89B 1.3900 . ?
C91B H91B 0.9500 . ?
C91B C92B 1.3900 . ?
C92B H92B 0.9500 . ?
C92B C93B 1.3900 . ?
C93B H93B 0.9500 . ?
C93B C94B 1.3900 . ?
C94B C89B 1.3900 . ?
C94B C85B 1.3900 . ?
C89B C88B 1.3900 . ?
C88B H88B 0.9500 . ?
C88B C87B 1.3900 . ?
C87B H87B 0.9500 . ?
C87B C86B 1.3900 . ?
C86B H86B 0.9500 . ?
C86B C85B 1.3900 . ?
Cl4 O16 1.5014 . ?
Cl4 O17 1.5009 . ?
Cl4 O18 1.5011 . ?
Cl4 O19 1.5010 . ?
Cl2 O5 1.5011 . ?
Cl2 O6 1.5011 . ?
Cl2 O10 1.5014 . ?
Cl2 O11 1.5011 . ?
Cl3 O12 1.5006 . ?
Cl3 O13 1.5015 . ?
Cl3 O14 1.5009 . ?
Cl3 O15 1.5016 . ?
Cl1 O1 1.5013 . ?
Cl1 O2 1.5011 . ?
Cl1 O3 1.5011 . ?
Cl1 O4 1.5010 . ?
Cl2A O5A 1.5012 . ?
Cl2A O6A 1.5011 . ?
Cl2A O10A 1.5013 . ?
Cl2A O11A 1.5010 . ?
Cl3A O12A 1.5009 . ?
Cl3A O13A 1.5011 . ?
Cl3A O14A 1.5011 . ?
Cl3A O15A 1.5014 . ?

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
N1 Eu1 N1 123.9(7) 2_755 . ?
N1 Eu1 N38 118.1(3) 2_755 . ?
N1 Eu1 N38 118.1(3) . . ?
O9 Eu1 N1 63.3(5) . . ?
O9 Eu1 N1 63.3(5) 2_755 2_755 ?
O9 Eu1 N1 77.0(5) 2_755 . ?
O9 Eu1 N1 77.0(5) . 2_755 ?
O9 Eu1 O9 88.5(8) . 2_755 ?
O9 Eu1 N38 135.8(4) 2_755 . ?
O9 Eu1 N38 135.8(4) . . ?
O9 Eu1 O44 78.4(6) 2_755 . ?
O9 Eu1 O44 78.4(6) . 2_755 ?
O9 Eu1 O44 149.7(6) . . ?
O9 Eu1 O44 149.7(6) 2_755 2_755 ?
O24 Eu1 N1 63.9(6) 2_755 2_755 ?
O24 Eu1 N1 136.3(6) . 2_755 ?
O24 Eu1 N1 63.9(6) . . ?
O24 Eu1 N1 136.3(6) 2_755 . ?
O24 Eu1 O9 127.2(7) . . ?
O24 Eu1 O9 127.2(7) 2_755 2_755 ?
O24 Eu1 O9 80.0(7) 2_755 . ?
O24 Eu1 O9 80.0(7) . 2_755 ?
O24 Eu1 O24 145.0(12) . 2_755 ?
O24 Eu1 N38 72.5(6) . . ?
O24 Eu1 N38 72.5(6) 2_755 . ?
O24 Eu1 O44 86.4(7) . 2_755 ?
O24 Eu1 O44 77.5(7) 2_755 2_755 ?
O24 Eu1 O44 86.4(7) 2_755 . ?
O24 Eu1 O44 77.5(7) . . ?
O44 Eu1 N1 72.7(6) 2_755 . ?
O44 Eu1 N1 137.1(6) . . ?
O44 Eu1 N1 137.1(6) 2_755 2_755 ?
O44 Eu1 N1 72.7(6) . 2_755 ?
O44 Eu1 N38 62.5(5) . . ?
O44 Eu1 N38 62.5(5) 2_755 . ?
O44 Eu1 O44 125.0(10) . 2_755 ?
C2 N1 Eu1 118.0(7) . . ?
C2 N1 C6 120.0 . . ?
C6 N1 Eu1 122.0(7) . . ?
C3 C2 N1 120.0 . . ?
C23 C2 N1 118.4(15) . . ?
C23 C2 C3 121.5(15) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
O7 C4 C3 125.4(12) . . ?
O7 C4 C5 114.5(12) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C8 109.4(13) . . ?
C5 C6 N1 120.0 . . ?
C5 C6 C8 130.5(13) . . ?
C4 O7 H7 108.9 . . ?
O9 C8 C6 121.7(18) . . ?
N10 C8 C6 121(2) . . ?
N10 C8 O9 116.9(19) . . ?
C8 O9 Eu1 123.7(13) . . ?
C8 N10 H10 119.0 . . ?
C8 N10 C11 122(2) . . ?
C11 N10 H10 119.0 . . ?
N10 C11 H11 102.7 . . ?
N10 C11 C12 112(2) . . ?
N10 C11 C13 118.6(15) . . ?
C12 C11 H11 102.7 . . ?
C13 C11 H11 102.7 . . ?
C13 C11 C12 115(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C22 C17 C18 120.0 . . ?
C22 C17 C16 120.0 . . ?
C17 C22 C21 120.0 . . ?
C17 C22 C13 120.0 . . ?
C13 C22 C21 120.0 . . ?
C22 C13 C11 125.1(11) . . ?
C14 C13 C11 114.7(12) . . ?
C14 C13 C22 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C2 C23 O24 112(2) . . ?
N25 C23 C2 125(2) . . ?
N25 C23 O24 123(2) . . ?
C23 O24 Eu1 127.4(15) . . ?
C23 N25 H25 115.0 . . ?
C23 N25 H25A 126.6 . . ?
C23 N25 C26A 130(3) . . ?
C23 N25 C26B 107(2) . . ?
C26A N25 H25 115.0 . . ?
C26B N25 H25A 126.6 . . ?
C39 N38 Eu1 117.0(16) . . ?
C39 N38 Eu1 117.0(16) 2_755 . ?
C39 N38 C39 126(3) 2_755 . ?
N38 C39 C40 122(2) . . ?
N38 C39 C43 117(2) . . ?
C43 C39 C40 121(2) . . ?
C39 C40 H40 124.2 . . ?
C39 C40 C41 112(2) . . ?
C41 C40 H40 124.2 . . ?
C40 C41 C40 127(3) . 2_755 ?
O42 C41 C40 116.7(16) . . ?
O42 C41 C40 116.7(16) . 2_755 ?
C41 O42 H42 109.479(4) . 2_755 ?
C41 O42 H42 109.5 . . ?
H42 O42 H42 141.0 . 2_755 ?
O44 C43 C39 118(2) . . ?
O44 C43 N45 120(2) . . ?
N45 C43 C39 122(2) . . ?
C43 O44 Eu1 125.6(16) . . ?
C43 N45 H45 121.7 . . ?
C43 N45 C46 117(2) . . ?
C46 N45 H45 121.7 . . ?
N45 C46 H46 106.1 . . ?
N45 C46 C47 108(3) . . ?
C47 C46 H46 106.1 . . ?
C48 C46 N45 119.8(17) . . ?
C48 C46 H46 106.1 . . ?
C48 C46 C47 110(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C51 120.0 . . ?
C57 C52 C51 120.0 . . ?
C52 C57 C56 120.0 . . ?
C48 C57 C56 120.0 . . ?
C48 C57 C52 120.0 . . ?
C57 C48 C46 124.2(12) . . ?
C57 C48 C49 120.0 . . ?
C49 C48 C46 115.8(12) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
N25 C26A H26A 106.3 . . ?
N25 C26A C27A 111(5) . . ?
C27A C26A H26A 106.3 . . ?
C28A C26A N25 110(3) . . ?
C28A C26A H26A 106.3 . . ?
C28A C26A C27A 116(5) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C34A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C28A 120.0 . . ?
C32A C37A C36A 120.0 . . ?
C32A C37A C28A 120.0 . . ?
C37A C32A C33A 120.0 . . ?
C37A C32A C31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C37A C28A C26A 128(3) . . ?
C29A C28A C26A 112(3) . . ?
C29A C28A C37A 120.0 . . ?
N25 C26B H26B 110.3 . . ?
N25 C26B C27B 97(2) . . ?
C27B C26B H26B 110.3 . . ?
C28B C26B N25 121(2) . . ?
C28B C26B H26B 110.3 . . ?
C28B C26B C27B 106(2) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C37B C32B C33B 120.0 . . ?
C37B C32B C31B 120.0 . . ?
C32B C37B C36B 120.0 . . ?
C32B C37B C28B 120.0 . . ?
C28B C37B C36B 120.0 . . ?
C37B C28B C26B 124.8(15) . . ?
C29B C28B C26B 115.2(15) . . ?
C29B C28B C37B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
N58 Eu2 N58 117.7(7) 2_656 . ?
N58 Eu2 C65 45.4(4) 2_656 2_656 ?
N58 Eu2 C65 86.2(6) . 2_656 ?
N58 Eu2 C80 46.2(4) 2_656 2_656 ?
N58 Eu2 C80 136.0(5) . 2_656 ?
N58 Eu2 C100 89.1(6) 2_656 2_656 ?
N58 Eu2 C100 137.2(6) . 2_656 ?
O66 Eu2 N58 74.3(6) . 2_656 ?
O66 Eu2 N58 74.3(6) 2_656 . ?
O66 Eu2 N58 61.0(5) 2_656 2_656 ?
O66 Eu2 N58 61.0(5) . . ?
O66 Eu2 C65 15.6(5) 2_656 2_656 ?
O66 Eu2 C65 83.1(6) . 2_656 ?
O66 Eu2 O66 86.2(8) . 2_656 ?
O66 Eu2 C80 107.2(5) 2_656 2_656 ?
O66 Eu2 C80 75.1(6) . 2_656 ?
O66 Eu2 O81 78.5(6) . 2_656 ?
O66 Eu2 O81 78.5(6) 2_656 . ?
O66 Eu2 O81 124.3(6) 2_656 2_656 ?
O66 Eu2 O81 124.3(6) . . ?
O66 Eu2 N95 136.9(4) 2_656 . ?
O66 Eu2 N95 136.9(4) . . ?
O66 Eu2 C100 161.0(6) . 2_656 ?
O66 Eu2 C100 93.9(6) 2_656 2_656 ?
C80 Eu2 C65 91.7(5) 2_656 2_656 ?
O81 Eu2 N58 134.9(5) . 2_656 ?
O81 Eu2 N58 134.9(5) 2_656 . ?
O81 Eu2 N58 63.3(5) 2_656 2_656 ?
O81 Eu2 N58 63.3(5) . . ?
O81 Eu2 C65 108.8(5) 2_656 2_656 ?
O81 Eu2 C65 92.7(5) . 2_656 ?
O81 Eu2 C80 17.1(5) 2_656 2_656 ?
O81 Eu2 C80 160.5(6) . 2_656 ?
O81 Eu2 O81 151.2(10) 2_656 . ?
O81 Eu2 N95 75.6(5) . . ?
O81 Eu2 N95 75.6(5) 2_656 . ?
O81 Eu2 C100 74.1(6) . 2_656 ?
O81 Eu2 C100 85.9(6) 2_656 2_656 ?
N95 Eu2 N58 121.2(4) . 2_656 ?
N95 Eu2 N58 121.2(4) . . ?
N95 Eu2 C65 137.9(5) . 2_656 ?
N95 Eu2 C80 88.5(4) . 2_656 ?
N95 Eu2 C100 46.0(5) . 2_656 ?
C100 Eu2 C65 91.9(7) 2_656 2_656 ?
C100 Eu2 C80 86.8(6) 2_656 2_656 ?
O101 Eu2 N58 138.1(6) . 2_656 ?
O101 Eu2 N58 138.1(6) 2_656 . ?
O101 Eu2 N58 72.9(7) 2_656 2_656 ?
O101 Eu2 N58 72.9(7) . . ?
O101 Eu2 C65 74.1(7) 2_656 2_656 ?
O101 Eu2 C65 156.9(7) . 2_656 ?
O101 Eu2 O66 147.3(7) . 2_656 ?
O101 Eu2 O66 147.3(7) 2_656 . ?
O101 Eu2 O66 78.2(6) 2_656 2_656 ?
O101 Eu2 O66 78.2(6) . . ?
O101 Eu2 C80 96.4(6) . 2_656 ?
O101 Eu2 C80 82.2(6) 2_656 2_656 ?
O101 Eu2 O81 86.9(6) . . ?
O101 Eu2 O81 80.7(6) 2_656 . ?
O101 Eu2 O81 80.7(6) . 2_656 ?
O101 Eu2 O81 86.9(6) 2_656 2_656 ?
O101 Eu2 N95 64.2(5) . . ?
O101 Eu2 N95 64.2(5) 2_656 . ?
O101 Eu2 C100 18.6(7) 2_656 2_656 ?
O101 Eu2 C100 110.1(7) . 2_656 ?
O101 Eu2 O101 128.3(11) 2_656 . ?
C59 N58 Eu2 120.4(10) . . ?
C63 N58 Eu2 121.2(10) . . ?
C63 N58 C59 117.7(11) . . ?
N58 C59 C60 122.0(12) . . ?
N58 C59 C80 109.9(13) . . ?
C60 C59 C80 128.0(14) . . ?
C59 C60 H60 121.4 . . ?
C59 C60 C61 117.2(13) . . ?
C61 C60 H60 121.4 . . ?
C62 C61 C60 118.3(14) . . ?
O64 C61 C60 117.4(17) . . ?
O64 C61 C62 123.9(17) . . ?
C61 C62 H62 121.2 . . ?
C61 C62 C63 117.6(14) . . ?
C63 C62 H62 121.2 . . ?
N58 C63 C62 126.8(13) . . ?
N58 C63 C65 112.2(14) . . ?
C62 C63 C65 120.9(16) . . ?
C61 O64 H64 111.5 . . ?
C63 C65 Eu2 80.8(10) . . ?
O66 C65 Eu2 34.6(11) . . ?
O66 C65 C63 115.4(18) . . ?
O66 C65 N67 125.8(19) . . ?
N67 C65 Eu2 160.3(14) . . ?
N67 C65 C63 118.8(18) . . ?
C65 O66 Eu2 129.8(14) . . ?
C65 N67 H67 121.0 . . ?
C65 N67 C68 118(2) . . ?
C68 N67 H67 121.0 . . ?
N67 C68 H68 113.9 . . ?
N67 C68 C69 104(2) . . ?
N67 C68 C70 107.6(18) . . ?
C69 C68 H68 113.9 . . ?
C69 C68 C70 102(2) . . ?
C70 C68 H68 113.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C73 120.0 . . ?
C79 C74 C73 120.0 . . ?
C74 C79 C78 120.0 . . ?
C74 C79 C70 120.0 . . ?
C70 C79 C78 120.0 . . ?
C79 C70 C68 121.9(11) . . ?
C71 C70 C68 118.1(11) . . ?
C71 C70 C79 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
O81 C80 C59 119.6(17) . . ?
O81 C80 N82 120.1(18) . . ?
N82 C80 C59 119.8(17) . . ?
C80 O81 Eu2 126.0(14) . . ?
C80 N82 H82 117.7 . . ?
C80 N82 C83 124.5(19) . . ?
C83 N82 H82 117.7 . . ?
N82 C83 H83 107.2 . . ?
N82 C83 H83A 110.1 . . ?
N82 C83 C84 112(2) . . ?
N82 C83 C85A 109.4(15) . . ?
N82 C83 C85B 110(2) . . ?
C84 C83 H83 107.2 . . ?
C84 C83 H83A 110.1 . . ?
C84 C83 C85A 114(2) . . ?
C85A C83 H83 107.2 . . ?
C85B C83 H83A 110.1 . . ?
C85B C83 C84 105(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C96 N95 Eu2 123.1(16) 2_656 . ?
C96 N95 Eu2 123.1(16) . . ?
C96 N95 C96 114(3) 2_656 . ?
N95 C96 C97 122(2) . . ?
N95 C96 C100 106(3) . . ?
C97 C96 C100 131(2) . . ?
C96 C97 H97 117.7 . . ?
C98 C97 C96 125(2) . . ?
C98 C97 H97 117.7 . . ?
C97 C98 C97 112(4) . 2_656 ?
C97 C98 O99 123.9(18) 2_656 . ?
C97 C98 O99 123.9(18) . . ?
C98 O99 H99 109.472(3) . 2_656 ?
C98 O99 H99 109.5 . . ?
H99 O99 H99 141.1 . 2_656 ?
O101 C100 C96 121(2) . . ?
O101 C100 N102 121(2) . . ?
N102 C100 C96 117(3) . . ?
C100 O101 Eu2 123.4(16) . . ?
C100 N102 H102 121.7 . . ?
C100 N102 C103 117(3) . . ?
C103 N102 H102 121.7 . . ?
N102 C103 H103 112.2 . . ?
N102 C103 C104 103(2) . . ?
N102 C103 C105 108.1(19) . . ?
C104 C103 H103 112.2 . . ?
C105 C103 H103 112.2 . . ?
C105 C103 C104 108(2) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C108 120.0 . . ?
C114 C109 C108 120.0 . . ?
C109 C114 C113 120.0 . . ?
C105 C114 C113 120.0 . . ?
C105 C114 C109 120.0 . . ?
C114 C105 C103 119.4(14) . . ?
C114 C105 C106 120.0 . . ?
C106 C105 C103 120.4(14) . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C93A C94A C89A 120.0 . . ?
C93A C94A C85A 120.0 . . ?
C89A C94A C85A 120.0 . . ?
C94A C89A C90A 120.0 . . ?
C88A C89A C90A 120.0 . . ?
C88A C89A C94A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C89A C88A C87A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C87A C86A C85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C94A C85A C83 128.8(15) . . ?
C86A C85A C83 110.5(15) . . ?
C86A C85A C94A 120.0 . . ?
C91B C90B H90B 120.0 . . ?
C91B C90B C89B 120.0 . . ?
C89B C90B H90B 120.0 . . ?
C90B C91B H91B 120.0 . . ?
C90B C91B C92B 120.0 . . ?
C92B C91B H91B 120.0 . . ?
C91B C92B H92B 120.0 . . ?
C93B C92B C91B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C92B C93B C94B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C93B C94B C85B 120.0 . . ?
C89B C94B C93B 120.0 . . ?
C89B C94B C85B 120.0 . . ?
C94B C89B C90B 120.0 . . ?
C94B C89B C88B 120.0 . . ?
C88B C89B C90B 120.0 . . ?
C89B C88B H88B 120.0 . . ?
C89B C88B C87B 120.0 . . ?
C87B C88B H88B 120.0 . . ?
C88B C87B H87B 120.0 . . ?
C86B C87B C88B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C87B C86B C85B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C94B C85B C83 107.4(19) . . ?
C86B C85B C83 132.3(19) . . ?
C86B C85B C94B 120.0 . . ?
O17 Cl4 O16 109.5 . . ?
O17 Cl4 O18 109.5 . . ?
O17 Cl4 O19 109.5 . . ?
O18 Cl4 O16 109.4 . . ?
O19 Cl4 O16 109.5 . . ?
O19 Cl4 O18 109.5 . . ?
O5 Cl2 O10 109.5 . . ?
O6 Cl2 O5 109.5 . . ?
O6 Cl2 O10 109.5 . . ?
O11 Cl2 O5 109.5 . . ?
O11 Cl2 O6 109.5 . . ?
O11 Cl2 O10 109.5 . . ?
O12 Cl3 O13 109.5 . . ?
O12 Cl3 O14 109.5 . . ?
O12 Cl3 O15 109.5 . . ?
O13 Cl3 O15 109.4 . . ?
O14 Cl3 O13 109.4 . . ?
O14 Cl3 O15 109.5 . . ?
O2 Cl1 O1 109.5 . . ?
O3 Cl1 O1 109.5 . . ?
O3 Cl1 O2 109.5 . . ?
O4 Cl1 O1 109.5 . . ?
O4 Cl1 O2 109.5 . . ?
O4 Cl1 O3 109.5 . . ?
O5A Cl2A O10A 109.5 . . ?
O6A Cl2A O5A 109.5 . . ?
O6A Cl2A O10A 109.5 . . ?
O11A Cl2A O5A 109.5 . . ?
O11A Cl2A O6A 109.5 . . ?
O11A Cl2A O10A 109.5 . . ?
O12A Cl3A O13A 109.5 . . ?
O12A Cl3A O14A 109.5 . . ?
O12A Cl3A O15A 109.5 . . ?
O13A Cl3A O15A 109.5 . . ?
O14A Cl3A O13A 109.5 . . ?
O14A Cl3A O15A 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 N1 C2 C3 177.9(9) . . . . ?
Eu1 N1 C2 C23 0.4(18) . . . . ?
Eu1 N1 C6 C5 -177.8(10) . . . . ?
Eu1 N1 C6 C8 -0.7(14) . . . . ?
Eu1 N38 C39 C40 175(2) . . . . ?
Eu1 N38 C39 C43 3(2) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
N1 C2 C23 O24 -4(3) . . . . ?
N1 C2 C23 N25 -180(2) . . . . ?
N1 C6 C8 O9 1(2) . . . . ?
N1 C6 C8 N10 176.4(18) . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 N1 C6 C8 177.1(14) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 O7 -178.1(19) . . . . ?
C2 C23 O24 Eu1 7(3) . . . . ?
C2 C23 N25 C26A -170(3) . . . . ?
C2 C23 N25 C26B 174(2) . . . . ?
C3 C2 C23 O24 178.3(15) . . . . ?
C3 C2 C23 N25 3(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 N1 0.0 . . . . ?
C4 C5 C6 C8 -176.4(18) . . . . ?
C5 C6 C8 O9 178.0(15) . . . . ?
C5 C6 C8 N10 -7(3) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
C6 N1 C2 C23 -177.5(19) . . . . ?
C6 C8 O9 Eu1 -1(3) . . . . ?
C6 C8 N10 C11 -178.7(19) . . . . ?
O7 C4 C5 C6 178.3(17) . . . . ?
C8 N10 C11 C12 160(2) . . . . ?
C8 N10 C11 C13 -62(3) . . . . ?
O9 C8 N10 C11 -3(3) . . . . ?
N10 C8 O9 Eu1 -176.7(14) . . . . ?
N10 C11 C13 C22 146.4(16) . . . . ?
N10 C11 C13 C14 -38(2) . . . . ?
C11 C13 C14 C15 -176.1(15) . . . . ?
C12 C11 C13 C22 -77(2) . . . . ?
C12 C11 C13 C14 99.1(18) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C22 C13 C11 -4.4(17) . . . . ?
C21 C22 C13 C14 180.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C20 C21 C22 C13 180.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C22 0.0 . . . . ?
C19 C18 C17 C16 180.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C17 C22 C13 180.0 . . . . ?
C18 C17 C16 C15 180.0 . . . . ?
C17 C22 C13 C11 175.6(17) . . . . ?
C17 C22 C13 C14 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C22 C17 C16 C15 0.0 . . . . ?
C22 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C16 C17 C22 C21 180.0 . . . . ?
C16 C17 C22 C13 0.0 . . . . ?
C23 C2 C3 C4 177(2) . . . . ?
C23 N25 C26A C27A 164(5) . . . . ?
C23 N25 C26A C28A -66(6) . . . . ?
C23 N25 C26B C27B 162(3) . . . . ?
C23 N25 C26B C28B -84(3) . . . . ?
O24 C23 N25 C26A 15(5) . . . . ?
O24 C23 N25 C26B -1(4) . . . . ?
N25 C23 O24 Eu1 -177(2) . . . . ?
N25 C26A C28A C37A 135(4) . . . . ?
N25 C26A C28A C29A -48(5) . . . . ?
N25 C26B C28B C37B 165.8(19) . . . . ?
N25 C26B C28B C29B -14(3) . . . . ?
N38 C39 C40 C41 9(3) . . . . ?
N38 C39 C43 O44 1(3) . . . . ?
N38 C39 C43 N45 171(2) . . . . ?
C39 N38 C39 C40 -5(2) 2_755 . . . ?
C39 N38 C39 C43 -177(2) 2_755 . . . ?
C39 C40 C41 C40 -4.3(16) . . . 2_755 ?
C39 C40 C41 O42 175.7(16) . . . . ?
C39 C43 O44 Eu1 -5(3) . . . . ?
C39 C43 N45 C46 176(2) . . . . ?
C40 C39 C43 O44 -171(3) . . . . ?
C40 C39 C43 N45 -1(4) . . . . ?
C43 C39 C40 C41 -179.6(19) . . . . ?
C43 N45 C46 C47 165(2) . . . . ?
C43 N45 C46 C48 -68(3) . . . . ?
O44 C43 N45 C46 -14(3) . . . . ?
N45 C43 O44 Eu1 -175.1(16) . . . . ?
N45 C46 C48 C57 151.7(15) . . . . ?
N45 C46 C48 C49 -27(2) . . . . ?
C46 C48 C49 C50 178.7(13) . . . . ?
C47 C46 C48 C57 -83(3) . . . . ?
C47 C46 C48 C49 99(2) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C56 C57 C48 C46 1.4(14) . . . . ?
C56 C57 C48 C49 180.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C55 C56 C57 C48 180.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C57 0.0 . . . . ?
C54 C53 C52 C51 180.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C53 C52 C57 C48 180.0 . . . . ?
C53 C52 C51 C50 180.0 . . . . ?
C52 C57 C48 C46 -178.6(14) . . . . ?
C52 C57 C48 C49 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C57 C52 C51 C50 0.0 . . . . ?
C57 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C51 C52 C57 C56 180.0 . . . . ?
C51 C52 C57 C48 0.0 . . . . ?
C27A C26A C28A C37A -98(6) . . . . ?
C27A C26A C28A C29A 79(5) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C33A C32A C31A C30A 180.0 . . . . ?
C34A C33A C32A C37A 0.0 . . . . ?
C34A C33A C32A C31A 180.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C35A C36A C37A C28A 180.0 . . . . ?
C36A C37A C32A C33A 0.0 . . . . ?
C36A C37A C32A C31A 180.0 . . . . ?
C36A C37A C28A C26A -3(5) . . . . ?
C36A C37A C28A C29A 180.0 . . . . ?
C37A C32A C31A C30A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C37A C28A C26A 177(5) . . . . ?
C32A C37A C28A C29A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C29A C28A C26A -177(4) . . . . ?
C30A C29A C28A C37A 0.0 . . . . ?
C28A C37A C32A C33A 180.0 . . . . ?
C28A C37A C32A C31A 0.0 . . . . ?
C26B C28B C29B C30B 179(2) . . . . ?
C27B C26B C28B C37B -85(3) . . . . ?
C27B C26B C28B C29B 96(2) . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C36B C37B C28B C26B 1(2) . . . . ?
C36B C37B C28B C29B 180.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C35B C36B C37B C28B 180.0 . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C34B C33B C32B C37B 0.0 . . . . ?
C34B C33B C32B C31B 180.0 . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C33B C32B C37B C28B 180.0 . . . . ?
C33B C32B C31B C30B 180.0 . . . . ?
C32B C37B C28B C26B -179(2) . . . . ?
C32B C37B C28B C29B 0.0 . . . . ?
C37B C36B C35B C34B 0.0 . . . . ?
C37B C32B C31B C30B 0.0 . . . . ?
C37B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C31B C32B C37B C36B 180.0 . . . . ?
C31B C32B C37B C28B 0.0 . . . . ?
Eu2 N58 C59 C60 -174.5(13) . . . . ?
Eu2 N58 C59 C80 8.3(18) . . . . ?
Eu2 N58 C63 C62 176.6(16) . . . . ?
Eu2 N58 C63 C65 -7(2) . . . . ?
Eu2 C65 N67 C68 0(7) . . . . ?
Eu2 N95 C96 C97 -175.3(19) . . . . ?
Eu2 N95 C96 C100 -4(2) . . . . ?
N58 C59 C60 C61 3(3) . . . . ?
N58 C59 C80 O81 -9(3) . . . . ?
N58 C59 C80 N82 178.6(18) . . . . ?
N58 C63 C65 Eu2 4.7(15) . . . . ?
N58 C63 C65 O66 4(3) . . . . ?
N58 C63 C65 N67 -178(2) . . . . ?
C59 N58 C63 C62 6(3) . . . . ?
C59 N58 C63 C65 -177.7(17) . . . . ?
C59 C60 C61 C62 -4(3) . . . . ?
C59 C60 C61 O64 -177(2) . . . . ?
C59 C80 O81 Eu2 6(3) . . . . ?
C59 C80 N82 C83 177.7(18) . . . . ?
C60 C59 C80 O81 174(2) . . . . ?
C60 C59 C80 N82 2(3) . . . . ?
C60 C61 C62 C63 5(3) . . . . ?
C61 C62 C63 N58 -7(3) . . . . ?
C61 C62 C63 C65 177(2) . . . . ?
C62 C63 C65 Eu2 -178.6(17) . . . . ?
C62 C63 C65 O66 -180(2) . . . . ?
C62 C63 C65 N67 -1(3) . . . . ?
C63 N58 C59 C60 -4(2) . . . . ?
C63 N58 C59 C80 179.2(17) . . . . ?
C63 C65 O66 Eu2 2(3) . . . . ?
C63 C65 N67 C68 -173(2) . . . . ?
O64 C61 C62 C63 178(3) . . . . ?
C65 N67 C68 C69 -179(3) . . . . ?
C65 N67 C68 C70 -71(3) . . . . ?
O66 C65 N67 C68 6(4) . . . . ?
N67 C65 O66 Eu2 -177(2) . . . . ?
N67 C68 C70 C79 149.3(16) . . . . ?
N67 C68 C70 C71 -33(2) . . . . ?
C68 C70 C71 C72 -177.9(17) . . . . ?
C69 C68 C70 C79 -101.1(18) . . . . ?
C69 C68 C70 C71 76.8(16) . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C78 C79 C70 C68 -2.2(17) . . . . ?
C78 C79 C70 C71 180.0 . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C77 C78 C79 C70 180.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C79 0.0 . . . . ?
C76 C75 C74 C73 180.0 . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C74 C79 C70 180.0 . . . . ?
C75 C74 C73 C72 180.0 . . . . ?
C74 C79 C70 C68 177.8(17) . . . . ?
C74 C79 C70 C71 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C79 C74 C73 C72 0.0 . . . . ?
C79 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C73 C74 C79 C78 180.0 . . . . ?
C73 C74 C79 C70 0.0 . . . . ?
C80 C59 C60 C61 179(2) . . . . ?
C80 N82 C83 C84 167(2) . . . . ?
C80 N82 C83 C85A -66(3) . . . . ?
C80 N82 C83 C85B -77(3) . . . . ?
O81 C80 N82 C83 6(3) . . . . ?
N82 C80 O81 Eu2 178.1(14) . . . . ?
N82 C83 C85A C94A 147.9(17) . . . . ?
N82 C83 C85A C86A -41(2) . . . . ?
N82 C83 C85B C94B 142.5(19) . . . . ?
N82 C83 C85B C86B -32(4) . . . . ?
C84 C83 C85A C94A -87(3) . . . . ?
C84 C83 C85A C86A 84(2) . . . . ?
C84 C83 C85B C94B -97(2) . . . . ?
C84 C83 C85B C86B 88(3) . . . . ?
N95 C96 C97 C98 -10(4) . . . . ?
N95 C96 C100 O101 -6(3) . . . . ?
N95 C96 C100 N102 -173.5(19) . . . . ?
C96 N95 C96 C97 4.7(19) 2_656 . . . ?
C96 N95 C96 C100 176(2) 2_656 . . . ?
C96 C97 C98 C97 4.9(19) . . . 2_656 ?
C96 C97 C98 O99 -175.1(19) . . . . ?
C96 C100 O101 Eu2 14(4) . . . . ?
C96 C100 N102 C103 -177(2) . . . . ?
C97 C96 C100 O101 164(3) . . . . ?
C97 C96 C100 N102 -3(4) . . . . ?
C100 C96 C97 C98 -179(2) . . . . ?
C100 N102 C103 C104 167(2) . . . . ?
C100 N102 C103 C105 -79(3) . . . . ?
O101 C100 N102 C103 16(4) . . . . ?
N102 C100 O101 Eu2 -178.9(17) . . . . ?
N102 C103 C105 C114 157.9(18) . . . . ?
N102 C103 C105 C106 -27(3) . . . . ?
C103 C105 C106 C107 -174.8(16) . . . . ?
C104 C103 C105 C114 -91(2) . . . . ?
C104 C103 C105 C106 84(2) . . . . ?
C113 C112 C111 C110 0.0 . . . . ?
C113 C114 C105 C103 -5.2(16) . . . . ?
C113 C114 C105 C106 180.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C112 C113 C114 C105 180.0 . . . . ?
C112 C111 C110 C109 0.0 . . . . ?
C111 C110 C109 C114 0.0 . . . . ?
C111 C110 C109 C108 180.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C110 C109 C114 C105 180.0 . . . . ?
C110 C109 C108 C107 180.0 . . . . ?
C109 C114 C105 C103 174.8(16) . . . . ?
C109 C114 C105 C106 0.0 . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C114 C109 C108 C107 0.0 . . . . ?
C114 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C108 C109 C114 C113 180.0 . . . . ?
C108 C109 C114 C105 0.0 . . . . ?
C90A C91A C92A C93A 0.0 . . . . ?
C90A C89A C88A C87A 180.0 . . . . ?
C91A C90A C89A C94A 0.0 . . . . ?
C91A C90A C89A C88A 180.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C93A C94A C89A 0.0 . . . . ?
C92A C93A C94A C85A 180.0 . . . . ?
C93A C94A C89A C90A 0.0 . . . . ?
C93A C94A C89A C88A 180.0 . . . . ?
C93A C94A C85A C83 -10(2) . . . . ?
C93A C94A C85A C86A 180.0 . . . . ?
C94A C89A C88A C87A 0.0 . . . . ?
C89A C90A C91A C92A 0.0 . . . . ?
C89A C94A C85A C83 170(2) . . . . ?
C89A C94A C85A C86A 0.0 . . . . ?
C89A C88A C87A C86A 0.0 . . . . ?
C88A C87A C86A C85A 0.0 . . . . ?
C87A C86A C85A C83 -172(2) . . . . ?
C87A C86A C85A C94A 0.0 . . . . ?
C85A C94A C89A C90A 180.0 . . . . ?
C85A C94A C89A C88A 0.0 . . . . ?
C90B C91B C92B C93B 0.0 . . . . ?
C90B C89B C88B C87B 180.0 . . . . ?
C91B C90B C89B C94B 0.0 . . . . ?
C91B C90B C89B C88B 180.0 . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C92B C93B C94B C89B 0.0 . . . . ?
C92B C93B C94B C85B 180.0 . . . . ?
C93B C94B C89B C90B 0.0 . . . . ?
C93B C94B C89B C88B 180.0 . . . . ?
C93B C94B C85B C83 5(3) . . . . ?
C93B C94B C85B C86B 180.0 . . . . ?
C94B C89B C88B C87B 0.0 . . . . ?
C89B C90B C91B C92B 0.0 . . . . ?
C89B C94B C85B C83 -175(3) . . . . ?
C89B C94B C85B C86B 0.0 . . . . ?
C89B C88B C87B C86B 0.0 . . . . ?
C88B C87B C86B C85B 0.0 . . . . ?
C87B C86B C85B C83 174(4) . . . . ?
C87B C86B C85B C94B 0.0 . . . . ?
C85B C94B C89B C90B 180.0 . . . . ?
C85B C94B C89B C88B 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 692 electrons were 
found in a volume of 2390Å³ in 1 void per unit cell. 
This is consistent with the presence of 
10 [CH4O] per Asymmetric Unit 
which account for 720 electrons 
per unit cell.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.303 0.270 -0.888 1195.2 346.2 '20 MeOH'
2 -0.155 0.770 -0.456 1195.2 346.2 '20 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id TGGDPA-ClO4
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT342_tcd1909c2           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02452 Ang.
RESPONSE: ...
;
_vrf_PLAT420_tcd1909c2           
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7       .     Please Check
RESPONSE: Located within the complex and no intra molecular hydrogen 
bonding possible. The use of a solvent mask precludes any 
intermolecular interactions 
;
####################################################################### 
# 
# 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_etl146
_database_code_depnum_ccdc_archive 'CCDC 2427468'
loop_
_audit_author_name
_audit_author_address
'June Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2025-04-18 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        .
_chemical_formula_moiety         '0.35(C1 H2 Cl2), C33 H29 N3 O4, 0.15(C2 H3 N)'
_chemical_formula_sum            'C33.65 H30.15 Cl0.70 N3.15 O4'
_chemical_formula_weight         567.47
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.173(2)
_cell_length_b                   17.814(3)
_cell_length_c                   25.973(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5632.3(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      69.862
_cell_measurement_theta_min      3.011
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0973 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 1.00 0.0330
3.00 0.00 -1.00 0.0400
1.00 -4.00 -2.00 0.1310
0.00 0.00 1.00 0.0140
0.00 0.00 -1.00 0.0080
-1.00 4.00 2.00 0.0800

_exptl_crystal_preparation       .
_exptl_crystal_recrystallization_method .
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            139091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.065
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Kappa Duo Imus CuKa'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.59
_diffrn_source_power             0.0293053
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.67
_diffrn_special_details          .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9984
_reflns_number_total             10631
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 4274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10631
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          
'Non-hydrogen atoms were refined anisotropically'
_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. Restrained distances
 N7-C68
 1.14 with sigma of 0.02
 C68-N7
 1.137 with sigma of 0.01
 C68-C69
 1.456 with sigma of 0.01
 C69-N7
 2.593 with sigma of 0.02
 N7-C69
 2.59 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N7 \\sim C68 \\sim C69: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N7) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N7, C68, C69
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.1
5. Others
 Fixed Sof: Cl1(0.7) Cl2(0.7) C67(0.7) H67A(0.7) H67B(0.7) N7(0.3) C68(0.3)
 C69(0.3) H69A(0.3) H69B(0.3) H69C(0.3)
6.a Ternary CH refined with riding coordinates:
 C53(H53), C44(H44), C11(H11), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C42(H42), C56(H56), C4(H4), C3(H3A), C63(H63), C50(H50),
 C57(H57), C58(H58), C48(H48), C25(H25), C2(H2), C35(H35), C28(H28), C41(H41),
 C30(H30), C62(H62), C36(H36), C24(H24), C9(H9), C60(H60), C23(H23), C27(H27),
 C29(H29), C61(H61), C6(H6), C7(H7), C37(H37), C8(H8), C39(H39), C40(H40)
6.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C54(H54A,H54B,
 H54C), C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.60209(12) 0.49815(8) 0.53886(5) 0.0370(3) Uani 0.7 1 d . . P A 1
Cl2 Cl 0.59879(7) 0.64888(5) 0.58181(4) 0.0385(2) Uani 0.7 1 d . . P A 1
O2 O 0.57032(13) 0.53306(9) 0.82111(6) 0.0245(3) Uani 1 1 d . . . . .
O1 O 0.01363(14) 0.61340(9) 0.77339(7) 0.0285(4) Uani 1 1 d . . . . .
O7 O 0.34284(15) 0.62109(9) 0.61064(6) 0.0284(4) Uani 1 1 d . . . . .
O5 O 0.36279(13) 0.77614(9) 0.77896(6) 0.0240(3) Uani 1 1 d . . . . .
O8 O 0.22907(16) 0.58109(10) 0.67416(7) 0.0339(4) Uani 1 1 d . . . . .
O6 O 0.38302(14) 0.86092(9) 0.51427(6) 0.0279(4) Uani 1 1 d . . . . .
O3 O 0.20287(14) 0.39210(10) 0.84046(8) 0.0357(4) Uani 1 1 d . . . . .
N2 N 0.30360(16) 0.60456(11) 0.79236(7) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.42137(16) 0.94808(11) 0.57604(7) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.51720(16) 0.65051(11) 0.79770(7) 0.0220(4) Uani 1 1 d . . . . .
O4 O 0.36171(15) 0.33324(11) 0.86006(10) 0.0483(6) Uani 1 1 d . . . . .
N4 N 0.40048(16) 0.89390(10) 0.75049(7) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.13938(17) 0.70600(11) 0.76338(7) 0.0230(4) Uani 1 1 d . . . . .
N5 N 0.38615(15) 0.84590(10) 0.65126(7) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.37816(18) 0.55481(12) 0.80830(8) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.49745(19) 0.57869(12) 0.80990(8) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.10926(19) 0.63542(12) 0.77531(8) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.2650(2) 0.33457(13) 0.85986(10) 0.0281(5) Uani 1 1 d . . . . .
C17 C 0.3543(2) 0.48186(13) 0.82435(9) 0.0245(5) Uani 1 1 d . . . . .
H17 H 0.410579 0.448393 0.835033 0.029 Uiso 1 1 calc R U . . .
C47 C 0.37393(17) 0.79395(12) 0.68790(8) 0.0207(4) Uani 1 1 d . . . . .
C55 C 0.5451(2) 1.04909(13) 0.55051(8) 0.0233(5) Uani 1 1 d . . . . .
C46 C 0.37830(17) 0.82115(12) 0.74290(8) 0.0210(4) Uani 1 1 d . . . . .
C53 C 0.43466(19) 1.01130(13) 0.54044(9) 0.0247(5) Uani 1 1 d . . . . .
H53 H 0.435575 0.990929 0.504570 0.030 Uiso 1 1 calc R U . . .
C64 C 0.6451(2) 1.00874(13) 0.54093(8) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.19850(19) 0.58160(12) 0.79191(9) 0.0220(4) Uani 1 1 d . . . . .
C65 C 0.27809(19) 0.56919(13) 0.63520(9) 0.0263(5) Uani 1 1 d . . . . .
C15 C 0.16554(19) 0.51069(13) 0.80738(9) 0.0252(5) Uani 1 1 d . . . . .
H15 H 0.090183 0.496875 0.806602 0.030 Uiso 1 1 calc R U . . .
C42 C 0.2441(2) 0.86325(13) 0.88243(9) 0.0277(5) Uani 1 1 d . . . . .
H42 H 0.311319 0.837480 0.876782 0.033 Uiso 1 1 calc R U . . .
C56 C 0.5514(2) 1.12048(13) 0.57032(9) 0.0271(5) Uani 1 1 d . . . . .
H56 H 0.485577 1.148089 0.575708 0.033 Uiso 1 1 calc R U . . .
C59 C 0.7481(2) 1.04275(14) 0.55310(9) 0.0272(5) Uani 1 1 d . . . . .
C4 C 0.13368(19) 0.92118(13) 0.62873(10) 0.0272(5) Uani 1 1 d . . . . .
H4 H 0.146774 0.957199 0.602463 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1373(2) 0.94232(13) 0.67916(10) 0.0273(5) Uani 1 1 d . . . . .
H3A H 0.155428 0.992600 0.687892 0.033 Uiso 1 1 calc R U . . .
C51 C 0.38164(18) 0.82184(12) 0.60222(8) 0.0215(4) Uani 1 1 d . . . . .
C63 C 0.6467(2) 0.93468(13) 0.52014(9) 0.0252(5) Uani 1 1 d . . . . .
H63 H 0.579470 0.910642 0.511611 0.030 Uiso 1 1 calc R U . . .
C44 C 0.40449(19) 0.92565(12) 0.80299(8) 0.0221(4) Uani 1 1 d . . . . .
H44 H 0.416816 0.883190 0.827508 0.027 Uiso 1 1 calc R U . . .
C50 C 0.36520(18) 0.74734(13) 0.58862(9) 0.0238(4) Uani 1 1 d . . . . .
H50 H 0.362493 0.732659 0.553474 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2447(2) 0.46028(12) 0.82403(9) 0.0251(5) Uani 1 1 d . . . . .
C11 C 0.05428(19) 0.76155(13) 0.74993(9) 0.0237(5) Uani 1 1 d . . . . .
H11 H -0.008799 0.732511 0.735393 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7620(2) 0.74806(13) 0.92667(9) 0.0277(5) Uani 1 1 d . . . . .
C43 C 0.22189(19) 0.93032(13) 0.85422(9) 0.0246(5) Uani 1 1 d . . . . .
C34 C 0.29525(19) 0.96238(13) 0.81699(8) 0.0227(4) Uani 1 1 d . . . . .
C57 C 0.6533(2) 1.15393(13) 0.58290(9) 0.0308(5) Uani 1 1 d . . . . .
H57 H 0.654975 1.203073 0.597090 0.037 Uiso 1 1 calc R U . . .
C58 C 0.7490(2) 1.11617(14) 0.57481(9) 0.0299(5) Uani 1 1 d . . . . .
H58 H 0.816879 1.138978 0.583730 0.036 Uiso 1 1 calc R U . . .
C48 C 0.35826(18) 0.71741(12) 0.67869(9) 0.0236(4) Uani 1 1 d . . . . .
H48 H 0.351624 0.682430 0.706122 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6812(2) 0.79999(14) 0.94314(10) 0.0305(5) Uani 1 1 d . . . . .
H25 H 0.690577 0.826014 0.974762 0.037 Uiso 1 1 calc R U . . .
C2 C 0.11416(19) 0.88967(13) 0.71861(9) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.114511 0.905817 0.753471 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2656(2) 1.02771(13) 0.79231(9) 0.0270(5) Uani 1 1 d . . . . .
H35 H 0.315147 1.049360 0.768254 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7497(2) 0.71011(12) 0.87841(9) 0.0242(4) Uani 1 1 d . . . . .
C28 C 0.9321(2) 0.68039(16) 0.94251(10) 0.0346(6) Uani 1 1 d . . . . .
H28 H 0.992351 0.668832 0.964380 0.042 Uiso 1 1 calc R U . . .
C66 C 0.2762(2) 0.49771(13) 0.60458(10) 0.0301(5) Uani 1 1 d . . . . .
H66A H 0.224156 0.502742 0.576001 0.045 Uiso 1 1 calc R U . . .
H66B H 0.253474 0.456094 0.626834 0.045 Uiso 1 1 calc R U . . .
H66C H 0.349783 0.487633 0.590904 0.045 Uiso 1 1 calc R U . . .
C41 C 0.1709(2) 0.83523(14) 0.91734(9) 0.0307(5) Uani 1 1 d . . . . .
H41 H 0.188128 0.790600 0.935651 0.037 Uiso 1 1 calc R U . . .
C49 C 0.35284(19) 0.69487(12) 0.62762(9) 0.0237(4) Uani 1 1 d . . . . .
C30 C 0.83377(19) 0.65992(13) 0.86293(9) 0.0256(5) Uani 1 1 d . . . . .
H30 H 0.828810 0.636117 0.830287 0.031 Uiso 1 1 calc R U . . .
C62 C 0.7440(2) 0.89776(14) 0.51232(10) 0.0313(5) Uani 1 1 d . . . . .
H62 H 0.743113 0.848428 0.498427 0.038 Uiso 1 1 calc R U . . .
C20 C 0.62917(18) 0.68170(12) 0.79895(9) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.681804 0.638701 0.796912 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1651(2) 1.06326(14) 0.80145(10) 0.0312(5) Uani 1 1 d . . . . .
H36 H 0.146895 1.108101 0.783576 0.037 Uiso 1 1 calc R U . . .
C22 C 0.65141(19) 0.72328(12) 0.84935(9) 0.0234(5) Uani 1 1 d . . . . .
C21 C 0.6494(2) 0.73201(14) 0.75205(9) 0.0299(5) Uani 1 1 d . . . . .
H21A H 0.634436 0.703630 0.720495 0.045 Uiso 1 1 calc R U . . .
H21B H 0.725982 0.748884 0.751991 0.045 Uiso 1 1 calc R U . . .
H21C H 0.600569 0.775710 0.753669 0.045 Uiso 1 1 calc R U . . .
C52 C 0.39453(18) 0.87910(12) 0.55991(9) 0.0221(4) Uani 1 1 d . . . . .
C24 C 0.5898(2) 0.81293(13) 0.91386(10) 0.0301(5) Uani 1 1 d . . . . .
H24 H 0.536384 0.848309 0.924940 0.036 Uiso 1 1 calc R U . . .
C9 C 0.07118(19) 0.71594(13) 0.64011(9) 0.0258(5) Uani 1 1 d . . . . .
H9 H 0.062260 0.678727 0.665974 0.031 Uiso 1 1 calc R U . . .
C1 C 0.09122(18) 0.81586(12) 0.70767(9) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.11034(19) 0.84534(13) 0.61527(9) 0.0247(5) Uani 1 1 d . . . . .
C38 C 0.1198(2) 0.96707(13) 0.86379(9) 0.0277(5) Uani 1 1 d . . . . .
C60 C 0.8467(2) 1.00262(16) 0.54445(10) 0.0325(5) Uani 1 1 d . . . . .
H60 H 0.915111 1.025328 0.552611 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5748(2) 0.77370(13) 0.86720(9) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.510101 0.782341 0.847608 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8551(2) 0.73119(15) 0.95776(10) 0.0329(5) Uani 1 1 d . . . . .
H27 H 0.863674 0.755951 0.989904 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9222(2) 0.64495(15) 0.89406(10) 0.0314(5) Uani 1 1 d . . . . .
H29 H 0.976945 0.610569 0.882989 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5012(2) 0.97959(13) 0.80827(9) 0.0284(5) Uani 1 1 d . . . . .
H45A H 0.569247 0.953726 0.798716 0.043 Uiso 1 1 calc R U . . .
H45B H 0.506384 0.996919 0.844001 0.043 Uiso 1 1 calc R U . . .
H45C H 0.490035 1.022783 0.785494 0.043 Uiso 1 1 calc R U . . .
C61 C 0.8448(2) 0.93148(16) 0.52446(10) 0.0343(6) Uani 1 1 d . . . . .
H61 H 0.911513 0.905078 0.518841 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1035(2) 0.82233(14) 0.56304(9) 0.0278(5) Uani 1 1 d . . . . .
H6 H 0.116266 0.858034 0.536543 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0788(2) 0.74989(14) 0.55006(9) 0.0292(5) Uani 1 1 d . . . . .
H7 H 0.071809 0.736020 0.514891 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3351(2) 1.06223(15) 0.54576(10) 0.0312(5) Uani 1 1 d . . . . .
H54A H 0.268877 1.034839 0.535341 0.047 Uiso 1 1 calc R U . . .
H54B H 0.344382 1.106391 0.523688 0.047 Uiso 1 1 calc R U . . .
H54C H 0.327713 1.078289 0.581688 0.047 Uiso 1 1 calc R U . . .
C37 C 0.0925(2) 1.03312(14) 0.83642(10) 0.0320(5) Uani 1 1 d . . . . .
H37 H 0.023733 1.056810 0.842208 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0112(2) 0.80043(14) 0.79843(10) 0.0308(5) Uani 1 1 d . . . . .
H12A H -0.019718 0.762828 0.821854 0.046 Uiso 1 1 calc R U . . .
H12B H -0.045995 0.836587 0.788906 0.046 Uiso 1 1 calc R U . . .
H12C H 0.071639 0.826775 0.815577 0.046 Uiso 1 1 calc R U . . .
C10 C 0.09200(18) 0.79134(13) 0.65479(9) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.0637(2) 0.69576(14) 0.58917(10) 0.0287(5) Uani 1 1 d . . . . .
H8 H 0.048295 0.645139 0.580211 0.034 Uiso 1 1 calc R U . . .
C39 C 0.0454(2) 0.93615(15) 0.90041(10) 0.0329(5) Uani 1 1 d . . . . .
H39 H -0.022469 0.960754 0.906755 0.039 Uiso 1 1 calc R U . . .
C67 C 0.6831(3) 0.5751(3) 0.5648(2) 0.0288(9) Uani 0.7 1 d . . P A 1
H67A H 0.724295 0.557627 0.595378 0.035 Uiso 0.7 1 calc R U P A 1
H67B H 0.736796 0.592111 0.538668 0.035 Uiso 0.7 1 calc R U P A 1
C40 C 0.0698(2) 0.87184(16) 0.92653(10) 0.0338(6) Uani 1 1 d . . . . .
H40 H 0.019233 0.851813 0.950752 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1902(2) 0.27489(16) 0.88002(14) 0.0443(7) Uani 1 1 d . . . . .
H33A H 0.126466 0.298297 0.896587 0.066 Uiso 1 1 calc R U . . .
H33B H 0.229663 0.244079 0.905205 0.066 Uiso 1 1 calc R U . . .
H33C H 0.165326 0.243165 0.851476 0.066 Uiso 1 1 calc R U . . .
H3 H 0.459(2) 0.6787(16) 0.7920(11) 0.026(7) Uiso 1 1 d . . . . .
H6A H 0.422(2) 0.9569(16) 0.6100(12) 0.025(7) Uiso 1 1 d . . . . .
H4A H 0.405(2) 0.9225(15) 0.7211(10) 0.019(6) Uiso 1 1 d . . . . .
H1 H 0.208(3) 0.7177(16) 0.7701(11) 0.026(7) Uiso 1 1 d . . . . .
N7 N 0.679(2) 0.5904(13) 0.5689(11) 0.134(9) Uani 0.3 1 d D U P B 2
C68 C 0.6231(11) 0.5388(7) 0.5579(5) 0.053(3) Uani 0.3 1 d D U P B 2
C69 C 0.5635(12) 0.4767(8) 0.5444(5) 0.040(3) Uani 0.3 1 d D U P B 2
H69A H 0.513522 0.489395 0.516192 0.060 Uiso 0.3 1 calc R U P B 2
H69B H 0.520841 0.459389 0.574168 0.060 Uiso 0.3 1 calc R U P B 2
H69C H 0.613553 0.436738 0.533340 0.060 Uiso 0.3 1 calc R U P B 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
Cl1 C67 1.818(6) . ?
Cl2 C67 1.725(6) . ?
O2 C19 1.238(3) . ?
O1 C13 1.230(3) . ?
O7 C65 1.372(3) . ?
O7 C49 1.392(3) . ?
O5 C46 1.247(3) . ?
O8 C65 1.194(3) . ?
O6 C52 1.237(3) . ?
O3 C32 1.370(3) . ?
O3 C16 1.384(3) . ?
N2 C18 1.334(3) . ?
N2 C14 1.343(3) . ?
N6 C53 1.466(3) . ?
N6 C52 1.339(3) . ?
N6 H6A 0.90(3) . ?
N3 C19 1.340(3) . ?
N3 C20 1.472(3) . ?
N3 H3 0.88(3) . ?
O4 C32 1.178(3) . ?
N4 C46 1.338(3) . ?
N4 C44 1.477(3) . ?
N4 H4A 0.92(3) . ?
N1 C13 1.346(3) . ?
N1 C11 1.475(3) . ?
N1 H1 0.88(3) . ?
N5 C47 1.336(3) . ?
N5 C51 1.345(3) . ?
C18 C19 1.514(3) . ?
C18 C17 1.395(3) . ?
C13 C14 1.512(3) . ?
C32 C33 1.494(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(3) . ?
C47 C46 1.509(3) . ?
C47 C48 1.397(3) . ?
C55 C53 1.526(3) . ?
C55 C64 1.436(3) . ?
C55 C56 1.374(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.521(3) . ?
C64 C59 1.428(3) . ?
C64 C63 1.426(3) . ?
C14 C15 1.385(3) . ?
C65 C66 1.502(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.427(3) . ?
C42 C41 1.366(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.415(4) . ?
C59 C58 1.424(3) . ?
C59 C60 1.415(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(4) . ?
C4 C5 1.424(3) . ?
C3 H3A 0.9500 . ?
C3 C2 1.417(3) . ?
C51 C50 1.388(3) . ?
C51 C52 1.507(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.370(4) . ?
C44 H44 1.0000 . ?
C44 C34 1.526(3) . ?
C44 C45 1.526(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.386(3) . ?
C11 H11 1.0000 . ?
C11 C1 1.531(3) . ?
C11 C12 1.530(3) . ?
C26 C25 1.417(4) . ?
C26 C31 1.432(3) . ?
C26 C27 1.423(4) . ?
C43 C34 1.435(3) . ?
C43 C38 1.426(3) . ?
C34 C35 1.377(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.361(4) . ?
C58 H58 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(4) . ?
C31 C30 1.417(3) . ?
C31 C22 1.434(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.362(4) . ?
C28 C29 1.413(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.412(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.402(4) . ?
C20 H20 1.0000 . ?
C20 C22 1.528(3) . ?
C20 C21 1.532(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(4) . ?
C22 C23 1.376(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.411(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.419(3) . ?
C9 C8 1.374(3) . ?
C1 C10 1.441(3) . ?
C5 C6 1.419(3) . ?
C5 C10 1.424(3) . ?
C38 C37 1.414(4) . ?
C38 C39 1.424(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.370(4) . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C61 H61 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.367(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C37 H37 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.364(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C40 H40 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N7 C68 1.182(11) . ?
C68 C69 1.369(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
C65 O7 C49 122.63(19) . . ?
C32 O3 C16 124.5(2) . . ?
C18 N2 C14 116.63(19) . . ?
C53 N6 H6A 119.0(18) . . ?
C52 N6 C53 122.32(19) . . ?
C52 N6 H6A 118.1(18) . . ?
C19 N3 C20 121.4(2) . . ?
C19 N3 H3 116.3(18) . . ?
C20 N3 H3 122.0(18) . . ?
C46 N4 C44 120.89(19) . . ?
C46 N4 H4A 115.3(16) . . ?
C44 N4 H4A 123.5(16) . . ?
C13 N1 C11 119.3(2) . . ?
C13 N1 H1 115.8(19) . . ?
C11 N1 H1 123.8(19) . . ?
C47 N5 C51 116.71(19) . . ?
N2 C18 C19 118.32(19) . . ?
N2 C18 C17 124.7(2) . . ?
C17 C18 C19 117.0(2) . . ?
O2 C19 N3 123.7(2) . . ?
O2 C19 C18 120.62(19) . . ?
N3 C19 C18 115.7(2) . . ?
O1 C13 N1 123.1(2) . . ?
O1 C13 C14 119.3(2) . . ?
N1 C13 C14 117.5(2) . . ?
O3 C32 C33 109.0(2) . . ?
O4 C32 O3 124.6(2) . . ?
O4 C32 C33 126.4(2) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 C18 117.2(2) . . ?
C16 C17 H17 121.4 . . ?
N5 C47 C46 116.61(19) . . ?
N5 C47 C48 124.7(2) . . ?
C48 C47 C46 118.7(2) . . ?
C64 C55 C53 119.8(2) . . ?
C56 C55 C53 121.4(2) . . ?
C56 C55 C64 118.7(2) . . ?
O5 C46 N4 122.8(2) . . ?
O5 C46 C47 119.93(19) . . ?
N4 C46 C47 117.22(19) . . ?
N6 C53 C55 109.16(18) . . ?
N6 C53 H53 108.1 . . ?
N6 C53 C54 108.24(19) . . ?
C55 C53 H53 108.1 . . ?
C54 C53 C55 115.1(2) . . ?
C54 C53 H53 108.1 . . ?
C59 C64 C55 119.6(2) . . ?
C63 C64 C55 122.7(2) . . ?
C63 C64 C59 117.7(2) . . ?
N2 C14 C13 119.6(2) . . ?
N2 C14 C15 123.4(2) . . ?
C15 C14 C13 116.9(2) . . ?
O7 C65 C66 109.5(2) . . ?
O8 C65 O7 124.2(2) . . ?
O8 C65 C66 126.3(2) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 H15 120.7 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(2) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.7(2) . . ?
C57 C56 H56 119.2 . . ?
C58 C59 C64 118.9(2) . . ?
C60 C59 C64 119.7(2) . . ?
C60 C59 C58 121.4(2) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C3 H3A 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C2 C3 H3A 119.8 . . ?
N5 C51 C50 123.5(2) . . ?
N5 C51 C52 118.06(19) . . ?
C50 C51 C52 118.5(2) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 C64 120.8(2) . . ?
C62 C63 H63 119.6 . . ?
N4 C44 H44 107.7 . . ?
N4 C44 C34 110.81(18) . . ?
N4 C44 C45 110.47(18) . . ?
C34 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C45 C44 C34 112.38(19) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 C51 118.3(2) . . ?
C49 C50 H50 120.8 . . ?
O3 C16 C17 126.5(2) . . ?
O3 C16 C15 114.2(2) . . ?
C15 C16 C17 119.4(2) . . ?
N1 C11 H11 106.4 . . ?
N1 C11 C1 112.80(19) . . ?
N1 C11 C12 110.47(19) . . ?
C1 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
C12 C11 C1 113.89(19) . . ?
C25 C26 C31 120.0(2) . . ?
C25 C26 C27 121.3(2) . . ?
C27 C26 C31 118.7(2) . . ?
C42 C43 C34 124.2(2) . . ?
C38 C43 C42 117.4(2) . . ?
C38 C43 C34 118.5(2) . . ?
C43 C34 C44 122.2(2) . . ?
C35 C34 C44 118.7(2) . . ?
C35 C34 C43 119.2(2) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(2) . . ?
C58 C57 H57 119.8 . . ?
C59 C58 H58 119.7 . . ?
C57 C58 C59 120.6(2) . . ?
C57 C58 H58 119.7 . . ?
C47 C48 H48 121.5 . . ?
C49 C48 C47 116.9(2) . . ?
C49 C48 H48 121.5 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C3 C2 H2 119.2 . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2 119.2 . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.2(2) . . ?
C36 C35 H35 118.9 . . ?
C26 C31 C22 118.1(2) . . ?
C30 C31 C26 118.1(2) . . ?
C30 C31 C22 123.8(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C50 C49 O7 114.5(2) . . ?
C50 C49 C48 119.9(2) . . ?
C48 C49 O7 125.5(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.5(2) . . ?
C29 C30 H30 119.3 . . ?
C63 C62 H62 119.4 . . ?
C63 C62 C61 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
N3 C20 H20 107.6 . . ?
N3 C20 C22 111.46(19) . . ?
N3 C20 C21 110.59(19) . . ?
C22 C20 H20 107.6 . . ?
C22 C20 C21 111.65(18) . . ?
C21 C20 H20 107.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C31 C22 C20 121.3(2) . . ?
C23 C22 C31 119.7(2) . . ?
C23 C22 C20 119.0(2) . . ?
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 . . ?
O6 C52 N6 124.6(2) . . ?
O6 C52 C51 120.6(2) . . ?
N6 C52 C51 114.73(19) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C2 C1 C11 121.1(2) . . ?
C2 C1 C10 119.1(2) . . ?
C10 C1 C11 119.6(2) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 C10 119.0(2) . . ?
C10 C5 C4 119.7(2) . . ?
C37 C38 C43 119.9(2) . . ?
C37 C38 C39 120.5(2) . . ?
C39 C38 C43 119.5(2) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(2) . . ?
C61 C60 H60 119.6 . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.8(2) . . ?
C60 C61 H61 120.1 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 C1 122.8(2) . . ?
C9 C10 C5 118.3(2) . . ?
C5 C10 C1 118.9(2) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
Cl1 C67 H67A 109.6 . . ?
Cl1 C67 H67B 109.6 . . ?
Cl2 C67 Cl1 110.3(2) . . ?
Cl2 C67 H67A 109.6 . . ?
Cl2 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40 120.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C68 C69 176(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
O1 C13 C14 N2 177.7(2) . . . . ?
O1 C13 C14 C15 -4.0(3) . . . . ?
N2 C18 C19 O2 -175.2(2) . . . . ?
N2 C18 C19 N3 3.7(3) . . . . ?
N2 C18 C17 C16 -0.6(3) . . . . ?
N2 C14 C15 C16 -0.3(4) . . . . ?
N3 C20 C22 C31 132.0(2) . . . . ?
N3 C20 C22 C23 -47.3(3) . . . . ?
N4 C44 C34 C43 109.2(2) . . . . ?
N4 C44 C34 C35 -69.6(3) . . . . ?
N1 C13 C14 N2 -2.5(3) . . . . ?
N1 C13 C14 C15 175.8(2) . . . . ?
N1 C11 C1 C2 -108.5(2) . . . . ?
N1 C11 C1 C10 77.5(3) . . . . ?
N5 C47 C46 O5 176.94(19) . . . . ?
N5 C47 C46 N4 -3.9(3) . . . . ?
N5 C47 C48 C49 -1.4(3) . . . . ?
N5 C51 C50 C49 0.0(3) . . . . ?
N5 C51 C52 O6 -174.7(2) . . . . ?
N5 C51 C52 N6 6.9(3) . . . . ?
C18 N2 C14 C13 178.82(19) . . . . ?
C18 N2 C14 C15 0.7(3) . . . . ?
C18 C17 C16 O3 -177.0(2) . . . . ?
C18 C17 C16 C15 1.0(3) . . . . ?
C19 N3 C20 C22 -97.3(2) . . . . ?
C19 N3 C20 C21 137.8(2) . . . . ?
C19 C18 C17 C16 178.6(2) . . . . ?
C13 N1 C11 C1 -143.5(2) . . . . ?
C13 N1 C11 C12 87.8(2) . . . . ?
C13 C14 C15 C16 -178.5(2) . . . . ?
C32 O3 C16 C17 0.0(4) . . . . ?
C32 O3 C16 C15 -178.1(2) . . . . ?
C17 C18 C19 O2 5.5(3) . . . . ?
C17 C18 C19 N3 -175.6(2) . . . . ?
C47 N5 C51 C50 0.0(3) . . . . ?
C47 N5 C51 C52 179.68(18) . . . . ?
C47 C48 C49 O7 176.8(2) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C55 C64 C59 C58 0.3(3) . . . . ?
C55 C64 C59 C60 179.0(2) . . . . ?
C55 C64 C63 C62 -179.0(2) . . . . ?
C55 C56 C57 C58 1.1(4) . . . . ?
C46 N4 C44 C34 -96.6(2) . . . . ?
C46 N4 C44 C45 138.2(2) . . . . ?
C46 C47 C48 C49 178.9(2) . . . . ?
C53 N6 C52 O6 3.2(4) . . . . ?
C53 N6 C52 C51 -178.46(19) . . . . ?
C53 C55 C64 C59 -176.5(2) . . . . ?
C53 C55 C64 C63 2.6(3) . . . . ?
C53 C55 C56 C57 175.8(2) . . . . ?
C64 C55 C53 N6 65.1(3) . . . . ?
C64 C55 C53 C54 -173.0(2) . . . . ?
C64 C55 C56 C57 -2.0(3) . . . . ?
C64 C59 C58 C57 -1.3(3) . . . . ?
C64 C59 C60 C61 0.1(4) . . . . ?
C64 C63 C62 C61 0.0(4) . . . . ?
C14 N2 C18 C19 -179.40(19) . . . . ?
C14 N2 C18 C17 -0.2(3) . . . . ?
C14 C15 C16 O3 177.7(2) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C65 O7 C49 C50 -145.6(2) . . . . ?
C65 O7 C49 C48 38.7(3) . . . . ?
C42 C43 C34 C44 1.6(3) . . . . ?
C42 C43 C34 C35 -179.5(2) . . . . ?
C42 C43 C38 C37 -179.0(2) . . . . ?
C42 C43 C38 C39 0.0(3) . . . . ?
C42 C41 C40 C39 -0.3(4) . . . . ?
C56 C55 C53 N6 -112.6(2) . . . . ?
C56 C55 C53 C54 9.3(3) . . . . ?
C56 C55 C64 C59 1.3(3) . . . . ?
C56 C55 C64 C63 -179.6(2) . . . . ?
C56 C57 C58 C59 0.6(4) . . . . ?
C59 C64 C63 C62 0.1(3) . . . . ?
C59 C60 C61 C62 0.0(4) . . . . ?
C4 C3 C2 C1 2.2(4) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C4 C5 C10 C9 -178.7(2) . . . . ?
C4 C5 C10 C1 3.6(3) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C3 C4 C5 C10 -0.7(3) . . . . ?
C3 C2 C1 C11 -173.3(2) . . . . ?
C3 C2 C1 C10 0.7(3) . . . . ?
C51 N5 C47 C46 -179.62(18) . . . . ?
C51 N5 C47 C48 0.7(3) . . . . ?
C51 C50 C49 O7 -176.6(2) . . . . ?
C51 C50 C49 C48 -0.7(3) . . . . ?
C63 C64 C59 C58 -178.8(2) . . . . ?
C63 C64 C59 C60 -0.2(3) . . . . ?
C63 C62 C61 C60 -0.1(4) . . . . ?
C44 N4 C46 O5 -1.9(3) . . . . ?
C44 N4 C46 C47 178.94(18) . . . . ?
C44 C34 C35 C36 177.5(2) . . . . ?
C50 C51 C52 O6 5.0(3) . . . . ?
C50 C51 C52 N6 -173.4(2) . . . . ?
C16 O3 C32 O4 -8.1(4) . . . . ?
C16 O3 C32 C33 172.3(2) . . . . ?
C11 N1 C13 O1 3.4(3) . . . . ?
C11 N1 C13 C14 -176.44(19) . . . . ?
C11 C1 C10 C9 -7.0(3) . . . . ?
C11 C1 C10 C5 170.6(2) . . . . ?
C26 C25 C24 C23 0.8(4) . . . . ?
C26 C31 C30 C29 3.1(3) . . . . ?
C26 C31 C22 C20 -176.6(2) . . . . ?
C26 C31 C22 C23 2.8(3) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C43 C34 C35 C36 -1.4(3) . . . . ?
C43 C38 C37 C36 -1.6(4) . . . . ?
C43 C38 C39 C40 -0.1(4) . . . . ?
C34 C43 C38 C37 0.7(3) . . . . ?
C34 C43 C38 C39 179.7(2) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C58 C59 C60 C61 178.7(2) . . . . ?
C48 C47 C46 O5 -3.4(3) . . . . ?
C48 C47 C46 N4 175.8(2) . . . . ?
C25 C26 C31 C30 178.6(2) . . . . ?
C25 C26 C31 C22 -3.4(3) . . . . ?
C25 C26 C27 C28 178.9(2) . . . . ?
C25 C24 C23 C22 -1.4(4) . . . . ?
C2 C1 C10 C9 178.9(2) . . . . ?
C2 C1 C10 C5 -3.6(3) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C31 C26 C25 C24 1.6(4) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?
C31 C30 C29 C28 -0.8(4) . . . . ?
C31 C22 C23 C24 -0.4(3) . . . . ?
C41 C42 C43 C34 -179.8(2) . . . . ?
C41 C42 C43 C38 -0.2(3) . . . . ?
C49 O7 C65 O8 -3.7(4) . . . . ?
C49 O7 C65 C66 174.4(2) . . . . ?
C30 C31 C22 C20 1.3(3) . . . . ?
C30 C31 C22 C23 -179.3(2) . . . . ?
C20 N3 C19 O2 -2.7(3) . . . . ?
C20 N3 C19 C18 178.45(19) . . . . ?
C20 C22 C23 C24 179.0(2) . . . . ?
C22 C31 C30 C29 -174.8(2) . . . . ?
C21 C20 C22 C31 -103.7(2) . . . . ?
C21 C20 C22 C23 76.9(3) . . . . ?
C52 N6 C53 C55 -128.6(2) . . . . ?
C52 N6 C53 C54 105.5(2) . . . . ?
C52 C51 C50 C49 -179.7(2) . . . . ?
C5 C4 C3 C2 -2.2(4) . . . . ?
C5 C6 C7 C8 -2.4(4) . . . . ?
C38 C43 C34 C44 -178.0(2) . . . . ?
C38 C43 C34 C35 0.8(3) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C60 C59 C58 C57 -180.0(2) . . . . ?
C27 C26 C25 C24 -177.0(2) . . . . ?
C27 C26 C31 C30 -2.8(3) . . . . ?
C27 C26 C31 C22 175.2(2) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C29 C28 C27 C26 2.0(4) . . . . ?
C45 C44 C34 C43 -126.7(2) . . . . ?
C45 C44 C34 C35 54.5(3) . . . . ?
C6 C5 C10 C9 2.1(3) . . . . ?
C6 C5 C10 C1 -175.6(2) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C37 C38 C39 C40 179.0(2) . . . . ?
C12 C11 C1 C2 18.5(3) . . . . ?
C12 C11 C1 C10 -155.6(2) . . . . ?
C10 C9 C8 C7 1.2(4) . . . . ?
C10 C5 C6 C7 0.6(4) . . . . ?
C8 C9 C10 C1 174.6(2) . . . . ?
C8 C9 C10 C5 -3.0(3) . . . . ?
C39 C38 C37 C36 179.3(2) . . . . ?

_olex2_date_sample_data_collection 2022-04-12
_olex2_exptl_crystal_mounting_method .
_olex2_submission_original_sample_id TGG2021
_olex2_submission_special_instructions 'No special instructions were received'
