# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ana370
_database_code_depnum_ccdc_archive 'CCDC 2391957'
loop_
_audit_author_name
_audit_author_address
'Viktor Tafeenko'
;Moscow State University, Russia
Russia
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 Lu N7 O11, C2 H3 N'
_chemical_formula_sum            'C44 H53 Lu N8 O11'
_chemical_formula_weight         1044.91

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'
Lu Lu -6.6179 4.6937 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8453(5)
_cell_length_b                   19.8533(9)
_cell_length_c                   17.3265(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.583(4)
_cell_angle_gamma                90
_cell_volume                     4709.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7264
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      66.87

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .11
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.608

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            31763
_diffrn_reflns_av_unetI/netI     0.2156
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.407
_diffrn_reflns_theta_max         67.361
_diffrn_reflns_theta_full        67.361
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             8255
_reflns_number_gt                3064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'

_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
Brandenburg, K. DIAMOND, Release 2.1d; 
Crystal Impact GbR: Bonn, Germany, 2000.'
;
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8255
_refine_ls_number_parameters     591
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_restrained_S_all      0.700
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Lu1 Lu 0.54142(3) 0.71070(2) 0.37552(3) 0.04080(16) Uani 1 1 d . . . . .
O1 O 0.4734(4) 0.6044(3) 0.3504(4) 0.0477(17) Uani 1 1 d . . . . .
O2 O 0.6704(4) 0.7905(3) 0.3944(4) 0.0488(16) Uani 1 1 d . . . . .
O3 O 0.3849(4) 0.7116(4) 0.4203(3) 0.0586(17) Uani 1 1 d . . . . .
O4 O 0.4404(5) 0.8063(3) 0.3889(4) 0.0536(18) Uani 1 1 d . . . . .
O5 O 0.3116(5) 0.8035(4) 0.4478(4) 0.078(2) Uani 1 1 d . . . . .
O6 O 0.6862(5) 0.6456(3) 0.4107(5) 0.060(2) Uani 1 1 d . . . . .
O7 O 0.6501(5) 0.6708(3) 0.2916(4) 0.065(2) Uani 1 1 d . . . . .
O8 O 0.7915(6) 0.6243(4) 0.3339(5) 0.091(3) Uani 1 1 d . . . . .
O9 O 0.5373(5) 0.6397(4) 0.5054(5) 0.085(3) Uani 1 1 d . . . . .
O10 O 0.5781(4) 0.7437(4) 0.5073(4) 0.060(2) Uani 1 1 d . . . . .
O11 O 0.5825(6) 0.6884(4) 0.6152(6) 0.101(3) Uani 1 1 d . . . . .
N1 N 0.4183(5) 0.6971(3) 0.2546(4) 0.0359(18) Uani 1 1 d . . . . .
N2 N 0.5484(5) 0.7976(4) 0.2689(4) 0.0426(18) Uani 1 1 d . . . . .
N3 N 0.3330(6) 0.5466(4) 0.3337(5) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.7823(6) 0.8550(4) 0.3519(5) 0.053(2) Uani 1 1 d . . . . .
N5 N 0.3753(6) 0.7745(5) 0.4195(4) 0.050(2) Uani 1 1 d . . . . .
N6 N 0.7138(7) 0.6450(4) 0.3442(7) 0.055(3) Uani 1 1 d . . . . .
N7 N 0.6313(15) 0.9407(9) 0.4789(13) 0.181(8) Uani 1 1 d . . . . .
N8 N 0.5652(6) 0.6902(5) 0.5458(7) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.3585(6) 0.6445(4) 0.2481(6) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.2844(7) 0.6372(5) 0.1829(6) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.245981 0.598576 0.177460 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2697(7) 0.6870(5) 0.1281(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.219072 0.683638 0.086530 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3311(6) 0.7430(5) 0.1350(6) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.3226(6) 0.7961(6) 0.0806(6) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.272469 0.795610 0.038402 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3870(7) 0.8477(5) 0.0891(6) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.379030 0.882483 0.052775 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4673(6) 0.8512(4) 0.1521(5) 0.044(3) Uani 1 1 d . . . . .
C8 C 0.5369(7) 0.9022(4) 0.1642(6) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.531433 0.939289 0.131018 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6130(7) 0.8988(4) 0.2241(6) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.660803 0.932044 0.230077 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6183(6) 0.8446(4) 0.2766(6) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.4755(6) 0.7997(4) 0.2081(5) 0.041(2) Uani 1 1 d . . . . .
C12 C 0.4068(6) 0.7450(4) 0.2005(6) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.6934(7) 0.8301(5) 0.3458(6) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.8506(8) 0.8423(5) 0.4266(7) 0.081(4) Uani 1 1 d D . . . .
H14A H 0.883119 0.883922 0.444628 0.098 Uiso 1 1 calc R U . . .
H14B H 0.813642 0.826702 0.466502 0.098 Uiso 1 1 calc R U . . .
C15 C 0.9244(12) 0.7910(9) 0.4136(9) 0.181(8) Uani 1 1 d D . . . .
H15A H 0.892667 0.754126 0.384138 0.271 Uiso 1 1 calc R U . . .
H15B H 0.956503 0.774727 0.463060 0.271 Uiso 1 1 calc R U . . .
H15C H 0.971700 0.810809 0.385293 0.271 Uiso 1 1 calc R U . . .
C16 C 0.8191(7) 0.8920(6) 0.2924(7) 0.056(3) Uani 1 1 d . . . . .
C17 C 0.8358(7) 0.8577(6) 0.2242(8) 0.062(3) Uani 1 1 d . . . . .
C18 C 0.8717(8) 0.8950(7) 0.1676(7) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.883159 0.874910 0.121317 0.092 Uiso 1 1 calc R U . . .
C19 C 0.8908(8) 0.9649(7) 0.1811(9) 0.082(4) Uani 1 1 d . . . . .
H19 H 0.914256 0.990540 0.142919 0.098 Uiso 1 1 calc R U . . .
C20 C 0.8755(8) 0.9948(7) 0.2487(9) 0.079(4) Uani 1 1 d . . . . .
H20 H 0.890696 1.040293 0.255489 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8389(7) 0.9619(6) 0.3075(8) 0.069(4) Uani 1 1 d . . . . .
C22 C 0.8187(9) 1.0004(6) 0.3756(7) 0.072(3) Uani 1 1 d . . . . .
H22 H 0.799(2) 0.965(4) 0.417(4) 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7340(10) 1.0479(6) 0.3558(8) 0.106(4) Uani 1 1 d . . . . .
H23A H 0.747512 1.078635 0.316032 0.159 Uiso 1 1 calc R U . . .
H23B H 0.724396 1.072716 0.401631 0.159 Uiso 1 1 calc R U . . .
H23C H 0.676044 1.022660 0.337239 0.159 Uiso 1 1 calc R U . . .
C24 C 0.9084(9) 1.0390(7) 0.4144(8) 0.131(6) Uani 1 1 d . . . . .
H24A H 0.962104 1.008323 0.426981 0.196 Uiso 1 1 calc R U . . .
H24B H 0.894127 1.059926 0.461362 0.196 Uiso 1 1 calc R U . . .
H24C H 0.925452 1.072906 0.379351 0.196 Uiso 1 1 calc R U . . .
C25 C 0.8140(7) 0.7814(6) 0.2085(7) 0.071(4) Uani 1 1 d . . . . .
H25 H 0.786(3) 0.763(2) 0.254(5) 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7381(9) 0.7684(6) 0.1330(7) 0.100(4) Uani 1 1 d . . . . .
H26A H 0.764647 0.783917 0.088093 0.150 Uiso 1 1 calc R U . . .
H26B H 0.678742 0.792215 0.136914 0.150 Uiso 1 1 calc R U . . .
H26C H 0.724689 0.720994 0.127952 0.150 Uiso 1 1 calc R U . . .
C27 C 0.9059(9) 0.7421(6) 0.2019(9) 0.109(5) Uani 1 1 d . . . . .
H27A H 0.923200 0.748184 0.150721 0.164 Uiso 1 1 calc R U . . .
H27B H 0.894848 0.695104 0.210469 0.164 Uiso 1 1 calc R U . . .
H27C H 0.958141 0.757964 0.240320 0.164 Uiso 1 1 calc R U . . .
C28 C 0.3895(7) 0.5958(5) 0.3134(6) 0.042(3) Uani 1 1 d . . . . .
C29 C 0.3733(7) 0.5019(5) 0.3999(7) 0.064(3) Uani 1 1 d D . . . .
H29A H 0.383625 0.457425 0.379361 0.077 Uiso 1 1 calc R U . . .
H29B H 0.436459 0.519236 0.423075 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3112(14) 0.4953(10) 0.4615(9) 0.210(11) Uani 1 1 d D . . . .
H30A H 0.319793 0.534058 0.494895 0.314 Uiso 1 1 calc R U . . .
H30B H 0.329402 0.455470 0.491579 0.314 Uiso 1 1 calc R U . . .
H30C H 0.244024 0.492050 0.438054 0.314 Uiso 1 1 calc R U . . .
C31 C 0.2375(7) 0.5296(5) 0.2894(6) 0.053(3) Uani 1 1 d . . . . .
C32 C 0.1539(8) 0.5633(5) 0.3088(7) 0.060(3) Uani 1 1 d . . . . .
C33 C 0.0664(8) 0.5458(7) 0.2615(9) 0.096(5) Uani 1 1 d . . . . .
H33 H 0.010211 0.569907 0.266829 0.116 Uiso 1 1 calc R U . . .
C34 C 0.0599(11) 0.4960(7) 0.2089(8) 0.087(5) Uani 1 1 d . . . . .
H34 H -0.000607 0.482957 0.182391 0.105 Uiso 1 1 calc R U . . .
C35 C 0.1425(10) 0.4646(6) 0.1948(7) 0.078(4) Uani 1 1 d . . . . .
H35 H 0.136867 0.432539 0.155295 0.093 Uiso 1 1 calc R U . . .
C36 C 0.2328(9) 0.4770(5) 0.2345(6) 0.062(3) Uani 1 1 d . . . . .
C37 C 0.3216(9) 0.4437(6) 0.2117(9) 0.100(5) Uani 1 1 d . . . . .
H37 H 0.378836 0.460167 0.246713 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3109(10) 0.3665(6) 0.2269(8) 0.118(5) Uani 1 1 d . . . . .
H38A H 0.277661 0.360105 0.271197 0.178 Uiso 1 1 calc R U . . .
H38B H 0.374503 0.346307 0.237123 0.178 Uiso 1 1 calc R U . . .
H38C H 0.273973 0.345845 0.181814 0.178 Uiso 1 1 calc R U . . .
C39 C 0.3379(13) 0.4573(8) 0.1278(9) 0.144(7) Uani 1 1 d . . . . .
H39A H 0.280834 0.444269 0.092544 0.216 Uiso 1 1 calc R U . . .
H39B H 0.393054 0.431681 0.116705 0.216 Uiso 1 1 calc R U . . .
H39C H 0.350251 0.504401 0.121570 0.216 Uiso 1 1 calc R U . . .
C40 C 0.1644(9) 0.6197(6) 0.3723(8) 0.079(4) Uani 1 1 d . . . . .
H40 H 0.231(7) 0.6195(6) 0.400(3) 0.094 Uiso 1 1 calc R U . . .
C41 C 0.0942(10) 0.6065(7) 0.4311(9) 0.125(5) Uani 1 1 d . . . . .
H41A H 0.029018 0.601176 0.403810 0.187 Uiso 1 1 calc R U . . .
H41B H 0.096040 0.643794 0.466550 0.187 Uiso 1 1 calc R U . . .
H41C H 0.113496 0.566126 0.459906 0.187 Uiso 1 1 calc R U . . .
C42 C 0.1412(9) 0.6896(6) 0.3377(9) 0.120(5) Uani 1 1 d . . . . .
H42A H 0.178665 0.697274 0.296146 0.180 Uiso 1 1 calc R U . . .
H42B H 0.157598 0.723021 0.377532 0.180 Uiso 1 1 calc R U . . .
H42C H 0.072868 0.692401 0.317695 0.180 Uiso 1 1 calc R U . . .
C43 C 0.4968(12) 0.8959(7) 0.5485(8) 0.104(5) Uani 1 1 d . . . . .
H43A H 0.489081 0.925820 0.590713 0.156 Uiso 1 1 calc R U . . .
H43B H 0.512561 0.851620 0.568745 0.156 Uiso 1 1 calc R U . . .
H43C H 0.437116 0.894314 0.512424 0.156 Uiso 1 1 calc R U . . .
C44 C 0.5756(15) 0.9204(7) 0.5085(12) 0.106(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.325(5) . ?
Lu1 O10 2.358(7) . ?
Lu1 O2 2.373(6) . ?
Lu1 O7 2.379(7) . ?
Lu1 O6 2.386(6) . ?
Lu1 O4 2.389(5) . ?
Lu1 O3 2.409(6) . ?
Lu1 N1 2.510(6) . ?
Lu1 N2 2.540(7) . ?
Lu1 O9 2.663(8) . ?
Lu1 N5 2.829(9) . ?
Lu1 N6 2.842(10) . ?
O1 C28 1.251(10) . ?
O2 C13 1.228(10) . ?
O3 N5 1.257(10) . ?
O4 N5 1.278(9) . ?
O5 N5 1.216(9) . ?
O6 N6 1.267(10) . ?
O7 N6 1.277(10) . ?
O8 N6 1.191(9) . ?
O9 N8 1.251(10) . ?
O10 N8 1.279(10) . ?
O11 N8 1.192(10) . ?
N1 C1 1.325(10) . ?
N1 C12 1.329(10) . ?
N2 C10 1.337(10) . ?
N2 C11 1.346(9) . ?
N3 C28 1.332(10) . ?
N3 C31 1.465(11) . ?
N3 C29 1.491(11) . ?
N4 C13 1.317(11) . ?
N4 C16 1.421(12) . ?
N4 C14 1.505(12) . ?
N7 C44 1.067(19) . ?
C1 C2 1.415(12) . ?
C1 C28 1.501(13) . ?
C2 C3 1.366(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(12) . ?
C4 C12 1.426(12) . ?
C5 C6 1.352(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.438(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(12) . ?
C7 C11 1.403(11) . ?
C8 C9 1.366(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(12) . ?
C9 H9 0.9300 . ?
C10 C13 1.492(13) . ?
C11 C12 1.435(11) . ?
C14 C15 1.484(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.412(14) . ?
C16 C21 1.432(14) . ?
C17 C18 1.380(14) . ?
C17 C25 1.562(15) . ?
C18 C19 1.426(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.467(15) . ?
C22 C23 1.504(15) . ?
C22 C24 1.528(15) . ?
C22 H22 1.06(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.512(13) . ?
C25 C26 1.571(15) . ?
C25 H25 1.00(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.472(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.407(14) . ?
C31 C32 1.422(13) . ?
C32 C33 1.401(15) . ?
C32 C40 1.560(16) . ?
C33 C34 1.338(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.356(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.499(16) . ?
C37 C39 1.527(17) . ?
C37 C38 1.566(16) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.525(15) . ?
C40 C41 1.534(16) . ?
C40 H40 0.98(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.46(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O10 117.2(2) . . ?
O1 Lu1 O2 155.1(2) . . ?
O10 Lu1 O2 68.4(2) . . ?
O1 Lu1 O7 81.9(2) . . ?
O10 Lu1 O7 128.4(2) . . ?
O2 Lu1 O7 77.0(2) . . ?
O1 Lu1 O6 81.8(2) . . ?
O10 Lu1 O6 81.5(3) . . ?
O2 Lu1 O6 74.9(2) . . ?
O7 Lu1 O6 52.6(3) . . ?
O1 Lu1 O4 120.8(2) . . ?
O10 Lu1 O4 74.3(2) . . ?
O2 Lu1 O4 84.0(2) . . ?
O7 Lu1 O4 139.2(2) . . ?
O6 Lu1 O4 152.5(2) . . ?
O1 Lu1 O3 73.0(2) . . ?
O10 Lu1 O3 76.1(2) . . ?
O2 Lu1 O3 130.2(2) . . ?
O7 Lu1 O3 151.8(2) . . ?
O6 Lu1 O3 133.1(3) . . ?
O4 Lu1 O3 52.8(2) . . ?
O1 Lu1 N1 62.6(2) . . ?
O10 Lu1 N1 149.3(2) . . ?
O2 Lu1 N1 126.2(2) . . ?
O7 Lu1 N1 82.3(2) . . ?
O6 Lu1 N1 126.5(2) . . ?
O4 Lu1 N1 80.3(2) . . ?
O3 Lu1 N1 74.8(2) . . ?
O1 Lu1 N2 122.5(2) . . ?
O10 Lu1 N2 119.4(2) . . ?
O2 Lu1 N2 62.5(2) . . ?
O7 Lu1 N2 71.6(2) . . ?
O6 Lu1 N2 115.6(3) . . ?
O4 Lu1 N2 67.5(2) . . ?
O3 Lu1 N2 111.3(2) . . ?
N1 Lu1 N2 64.0(2) . . ?
O1 Lu1 O9 67.6(2) . . ?
O10 Lu1 O9 50.0(3) . . ?
O2 Lu1 O9 110.3(2) . . ?
O7 Lu1 O9 115.9(2) . . ?
O6 Lu1 O9 67.7(3) . . ?
O4 Lu1 O9 104.6(2) . . ?
O3 Lu1 O9 66.3(2) . . ?
N1 Lu1 O9 123.4(2) . . ?
N2 Lu1 O9 169.1(3) . . ?
O1 Lu1 N5 97.7(3) . . ?
O10 Lu1 N5 71.4(2) . . ?
O2 Lu1 N5 106.8(2) . . ?
O7 Lu1 N5 158.1(2) . . ?
O6 Lu1 N5 149.3(3) . . ?
O4 Lu1 N5 26.7(2) . . ?
O3 Lu1 N5 26.2(2) . . ?
N1 Lu1 N5 78.2(2) . . ?
N2 Lu1 N5 90.7(2) . . ?
O9 Lu1 N5 83.6(2) . . ?
O1 Lu1 N6 82.9(2) . . ?
O10 Lu1 N6 104.3(3) . . ?
O2 Lu1 N6 72.3(2) . . ?
O7 Lu1 N6 26.5(2) . . ?
O6 Lu1 N6 26.2(2) . . ?
O4 Lu1 N6 154.6(2) . . ?
O3 Lu1 N6 152.4(3) . . ?
N1 Lu1 N6 106.0(3) . . ?
N2 Lu1 N6 92.8(3) . . ?
O9 Lu1 N6 92.5(3) . . ?
N5 Lu1 N6 175.4(3) . . ?
C28 O1 Lu1 122.6(5) . . ?
C13 O2 Lu1 126.8(6) . . ?
N5 O3 Lu1 95.9(6) . . ?
N5 O4 Lu1 96.2(5) . . ?
N6 O6 Lu1 97.4(6) . . ?
N6 O7 Lu1 97.4(6) . . ?
N8 O9 Lu1 90.3(7) . . ?
N8 O10 Lu1 104.3(7) . . ?
C1 N1 C12 119.8(7) . . ?
C1 N1 Lu1 119.6(6) . . ?
C12 N1 Lu1 120.4(5) . . ?
C10 N2 C11 120.3(8) . . ?
C10 N2 Lu1 120.4(6) . . ?
C11 N2 Lu1 119.0(6) . . ?
C28 N3 C31 123.4(8) . . ?
C28 N3 C29 118.2(8) . . ?
C31 N3 C29 118.0(7) . . ?
C13 N4 C16 124.6(9) . . ?
C13 N4 C14 117.8(9) . . ?
C16 N4 C14 117.6(8) . . ?
O5 N5 O3 123.2(9) . . ?
O5 N5 O4 122.2(10) . . ?
O3 N5 O4 114.5(8) . . ?
O5 N5 Lu1 171.4(6) . . ?
O3 N5 Lu1 57.9(5) . . ?
O4 N5 Lu1 57.1(4) . . ?
O8 N6 O6 122.8(11) . . ?
O8 N6 O7 125.0(11) . . ?
O6 N6 O7 112.1(9) . . ?
O8 N6 Lu1 172.4(7) . . ?
6 N6 Lu1 56.4(5) . . ?
O7 N6 Lu1 56.1(5) . . ?
O11 N8 O9 122.6(11) . . ?
O11 N8 O10 121.9(10) . . ?
O9 N8 O10 115.4(11) . . ?
N1 C1 C2 121.2(8) . . ?
N1 C1 C28 109.8(8) . . ?
C2 C1 C28 128.8(8) . . ?
C3 C2 C1 119.7(9) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.4(9) . . ?
C3 C4 C12 117.2(8) . . ?
C5 C4 C12 119.3(9) . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 122.8(9) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C11 116.3(8) . . ?
C8 C7 C6 126.1(9) . . ?
C11 C7 C6 117.6(8) . . ?
C9 C8 C7 121.1(9) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.4(9) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 120.2(9) . . ?
N2 C10 C13 110.7(8) . . ?
C9 C10 C13 129.1(9) . . ?
N2 C11 C7 122.5(8) . . ?
N2 C11 C12 117.2(8) . . ?
C7 C11 C12 120.2(8) . . ?
N1 C12 C4 122.5(8) . . ?
N1 C12 C11 118.0(7) . . ?
C4 C12 C11 119.5(8) . . ?
O2 C13 N4 121.3(9) . . ?
O2 C13 C10 117.0(9) . . ?
N4 C13 C10 121.6(10) . . ?
C15 C14 N4 110.1(10) . . ?
C15 C14 H14A 109.6 . . ?
N4 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N4 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N4 118.7(10) . . ?
C17 C16 C21 124.7(11) . . ?
N4 C16 C21 116.6(11) . . ?
C18 C17 C16 117.2(11) . . ?
C18 C17 C25 118.6(12) . . ?
C16 C17 C25 124.2(10) . . ?
C17 C18 C19 118.9(12) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 121.2(11) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 123.8(13) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C16 114.1(13) . . ?
C20 C21 C22 119.1(11) . . ?
C16 C21 C22 126.7(11) . . ?
C21 C22 C23 112.3(10) . . ?
C21 C22 C24 112.0(11) . . ?
C23 C22 C24 109.9(10) . . ?
C21 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C17 111.7(9) . . ?
C27 C25 C26 108.5(10) . . ?
C17 C25 C26 113.1(9) . . ?
C27 C25 H25 107.8 . . ?
C17 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 N3 120.1(9) . . ?
O1 C28 C1 115.9(8) . . ?
N3 C28 C1 123.9(8) . . ?
C30 C29 N3 114.8(9) . . ?
C30 C29 H29A 108.6 . . ?
N3 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
N3 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 123.5(9) . . ?
C36 C31 N3 118.2(9) . . ?
C32 C31 N3 118.1(10) . . ?
C33 C32 C31 114.1(12) . . ?
C33 C32 C40 125.0(12) . . ?
C31 C32 C40 120.7(10) . . ?
C34 C33 C32 123.1(13) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 119.3(13) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 124.3(13) . . ?
C34 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C35 C36 C31 115.1(11) . . ?
C35 C36 C37 121.1(11) . . ?
C31 C36 C37 123.2(10) . . ?
C36 C37 C39 114.6(11) . . ?
C36 C37 C38 106.6(12) . . ?
C39 C37 C38 111.3(11) . . ?
C36 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 107.4(11) . . ?
C42 C40 C32 112.6(11) . . ?
C41 C40 C32 110.0(10) . . ?
C42 C40 H40 108.9 . . ?
C41 C40 H40 108.9 . . ?
C32 C40 H40 108.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 C43 177.0(19) . . ?

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
Lu1 O3 N5 O5 -169.9(7) . . . . ?
Lu1 O3 N5 O4 7.8(7) . . . . ?
Lu1 O4 N5 O5 169.8(7) . . . . ?
Lu1 O4 N5 O3 -7.9(7) . . . . ?
Lu1 O6 N6 O8 170.9(8) . . . . ?
Lu1 O6 N6 O7 -7.1(8) . . . . ?
Lu1 O7 N6 O8 -170.8(8) . . . . ?
Lu1 O7 N6 O6 7.1(8) . . . . ?
Lu1 O9 N8 O11 -176.3(9) . . . . ?
Lu1 O9 N8 O10 1.0(8) . . . . ?
Lu1 O10 N8 O11 176.1(8) . . . . ?
Lu1 O10 N8 O9 -1.2(9) . . . . ?
C12 N1 C1 C2 2.3(13) . . . . ?
Lu1 N1 C1 C2 176.3(7) . . . . ?
C12 N1 C1 C28 176.8(8) . . . . ?
Lu1 N1 C1 C28 -9.2(9) . . . . ?
N1 C1 C2 C3 -4.4(15) . . . . ?
C28 C1 C2 C3 -177.8(10) . . . . ?
C1 C2 C3 C4 3.3(16) . . . . ?
C2 C3 C4 C5 178.7(10) . . . . ?
C2 C3 C4 C12 -0.3(14) . . . . ?
C3 C4 C5 C6 -177.4(10) . . . . ?
C12 C4 C5 C6 1.5(15) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C5 C6 C7 C8 179.3(9) . . . . ?
C5 C6 C7 C11 -2.6(15) . . . . ?
C11 C7 C8 C9 5.1(14) . . . . ?
C6 C7 C8 C9 -176.8(10) . . . . ?
C7 C8 C9 C10 -3.3(15) . . . . ?
C11 N2 C10 C9 3.9(12) . . . . ?
Lu1 N2 C10 C9 -169.6(7) . . . . ?
C11 N2 C10 C13 -177.3(8) . . . . ?
Lu1 N2 C10 C13 9.2(9) . . . . ?
C8 C9 C10 N2 -1.3(14) . . . . ?
C8 C9 C10 C13 -180.0(9) . . . . ?
C10 N2 C11 C7 -1.9(13) . . . . ?
Lu1 N2 C11 C7 171.7(6) . . . . ?
C10 N2 C11 C12 175.8(7) . . . . ?
Lu1 N2 C11 C12 -10.6(10) . . . . ?
C8 C7 C11 N2 -2.5(13) . . . . ?
C6 C7 C11 N2 179.2(8) . . . . ?
C8 C7 C11 C12 179.8(8) . . . . ?
C6 C7 C11 C12 1.6(13) . . . . ?
C1 N1 C12 C4 0.8(13) . . . . ?
Lu1 N1 C12 C4 -173.2(7) . . . . ?
C1 N1 C12 C11 -177.6(8) . . . . ?
Lu1 N1 C12 C11 8.5(10) . . . . ?
C3 C4 C12 N1 -1.8(14) . . . . ?
C5 C4 C12 N1 179.2(9) . . . . ?
C3 C4 C12 C11 176.5(8) . . . . ?
C5 C4 C12 C11 -2.5(14) . . . . ?
N2 C11 C12 N1 1.6(12) . . . . ?
C7 C11 C12 N1 179.3(8) . . . . ?
N2 C11 C12 C4 -176.8(8) . . . . ?
C7 C11 C12 C4 0.9(13) . . . . ?
Lu1 O2 C13 N4 -156.3(6) . . . . ?
Lu1 O2 C13 C10 19.4(12) . . . . ?
C16 N4 C13 O2 169.3(10) . . . . ?
C14 N4 C13 O2 -9.4(13) . . . . ?
C16 N4 C13 C10 -6.2(14) . . . . ?
C14 N4 C13 C10 175.1(8) . . . . ?
N2 C10 C13 O2 -17.5(12) . . . . ?
C9 C10 C13 O2 161.3(9) . . . . ?
N2 C10 C13 N4 158.2(8) . . . . ?
C9 C10 C13 N4 -23.0(15) . . . . ?
C13 N4 C14 C15 105.8(12) . . . . ?
C16 N4 C14 C15 -73.0(13) . . . . ?
C13 N4 C16 C17 -69.5(12) . . . . ?
C14 N4 C16 C17 109.2(11) . . . . ?
C13 N4 C16 C21 112.1(11) . . . . ?
C14 N4 C16 C21 -69.2(11) . . . . ?
N4 C16 C17 C18 -179.9(9) . . . . ?
C21 C16 C17 C18 -1.7(15) . . . . ?
N4 C16 C17 C25 1.7(14) . . . . ?
C21 C16 C17 C25 179.9(9) . . . . ?
C16 C17 C18 C19 0.8(15) . . . . ?
C25 C17 C18 C19 179.3(9) . . . . ?
C17 C18 C19 C20 0.8(16) . . . . ?
C18 C19 C20 C21 -1.7(18) . . . . ?
C19 C20 C21 C16 0.9(16) . . . . ?
C19 C20 C21 C22 -175.6(11) . . . . ?
C17 C16 C21 C20 0.8(14) . . . . ?
N4 C16 C21 C20 179.1(9) . . . . ?
C17 C16 C21 C22 177.0(10) . . . . ?
N4 C16 C21 C22 -4.7(15) . . . . ?
C20 C21 C22 C23 68.9(14) . . . . ?
C16 C21 C22 C23 -107.1(12) . . . . ?
C20 C21 C22 C24 -55.3(15) . . . . ?
C16 C21 C22 C24 128.6(12) . . . . ?
C18 C17 C25 C27 64.6(14) . . . . ?
C16 C17 C25 C27 -117.0(12) . . . . ?
C18 C17 C25 C26 -58.3(12) . . . . ?
C16 C17 C25 C26 120.1(12) . . . . ?
Lu1 O1 C28 N3 -143.2(7) . . . . ?
Lu1 O1 C28 C1 35.6(11) . . . . ?
C31 N3 C28 O1 -174.6(9) . . . . ?
C29 N3 C28 O1 -1.2(13) . . . . ?
C31 N3 C28 C1 6.7(14) . . . . ?
C29 N3 C28 C1 -179.9(9) . . . . ?
N1 C1 C28 O1 -14.8(12) . . . . ?
C2 C1 C28 O1 159.2(10) . . . . ?
N1 C1 C28 N3 164.0(8) . . . . ?
C2 C1 C28 N3 -22.1(16) . . . . ?
C28 N3 C29 C30 127.6(14) . . . . ?
C31 N3 C29 C30 -58.7(16) . . . . ?
C28 N3 C31 C36 95.9(11) . . . . ?
C29 N3 C31 C36 -77.5(12) . . . . ?
C28 N3 C31 C32 -89.1(11) . . . . ?
C29 N3 C31 C32 97.5(10) . . . . ?
C36 C31 C32 C33 -7.7(14) . . . . ?
N3 C31 C32 C33 177.6(8) . . . . ?
C36 C31 C32 C40 178.1(9) . . . . ?
N3 C31 C32 C40 3.4(13) . . . . ?
C31 C32 C33 C34 7.7(16) . . . . ?
C40 C32 C33 C34 -178.4(12) . . . . ?
C32 C33 C34 C35 -6(2) . . . . ?
C33 C34 C35 C36 5(2) . . . . ?
C34 C35 C36 C31 -4.5(17) . . . . ?
C34 C35 C36 C37 -175.7(12) . . . . ?
C32 C31 C36 C35 6.2(15) . . . . ?
N3 C31 C36 C35 -179.1(8) . . . . ?
C32 C31 C36 C37 177.2(10) . . . . ?
N3 C31 C36 C37 -8.1(15) . . . . ?
C35 C36 C37 C39 58.3(15) . . . . ?
C31 C36 C37 C39 -112.1(13) . . . . ?
C35 C36 C37 C38 -65.4(14) . . . . ?
C31 C36 C37 C38 124.2(10) . . . . ?
C33 C32 C40 C42 -63.6(14) . . . . ?
C31 C32 C40 C42 110.0(11) . . . . ?
C33 C32 C40 C41 56.2(15) . . . . ?
C31 C32 C40 C41 -130.2(10) . . . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_l2
_database_code_depnum_ccdc_archive 'CCDC 2393474'
loop_
_audit_author_name
_audit_author_address
'Svetlana Soloveva'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 N4 O2'
_chemical_formula_sum            'C38 H42 N4 O2'
_chemical_formula_weight         586.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.974(2)
_cell_length_b                   14.552(4)
_cell_length_c                   24.460(6)
_cell_angle_alpha                94.213(8)
_cell_angle_beta                 92.420(8)
_cell_angle_gamma                95.485(8)
_cell_volume                     3167.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.574
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8630.
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    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16184
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         0.836
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8515
_reflns_number_total             16184
_reflns_special_details          
;
 _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 V8.30A (22 Oct 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.30A (22 Oct 2012)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0071(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         16184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0940
_refine_ls_restrained_S_all      1.016
_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)+(0.1343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2956
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.810(3)
 0.190(3)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C31A(H31C,H31D), C37A(H37C,H37D), C18(H18A,H18B), C18A(H18C,H18D), C27A(H27C,
 H27D), C31(H31A,H31B), C24(H24A,H24B), C14(H14A,H14B), C27(H27A,H27B),
 C24A(H24C,H24D), C37(H37A,H37B), C14A(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C35A(H35A), C21(H21), C34A(H34A), C20A(H20A), C20(H20), C35(H35),
 C33A(H33A), C5A(H5A), C21A(H21A), C22A(H22A), C4A(H4A), C11A(H11A), C34(H34),
 C8A(H8A), C33(H33), C10(H10), C10A(H10A), C5(H5), C11(H11), C7A(H7A), C4(H4),
 C7(H7), C8(H8)
3.c Idealised Me refined as rotating group:
 C32A(H32D,H32E,H32F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C28(H28A,
 H28B,H28C), C25(H25A,H25B,H25C), C15A(H15D,H15E,H15F), C38A(H38D,H38E,H38F),
 C25A(H25D,H25E,H25F), C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C28A(H28D,H28E,
 H28F), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 1.0532(3) 0.65860(19) 0.43004(11) 0.0373(7) Uani 1 1 d . . . . .
O1A O -0.0730(3) 0.76256(17) 0.10900(11) 0.0316(6) Uani 1 1 d . . . . .
O2A O 0.6035(3) 0.42420(19) 0.19057(11) 0.0371(7) Uani 1 1 d . . . . .
O1 O 0.4207(3) 0.97766(19) 0.29476(11) 0.0364(7) Uani 1 1 d . . . . .
N4A N 0.3577(3) 0.40642(18) 0.20985(11) 0.0207(6) Uani 1 1 d . . . . .
N2A N 0.3374(3) 0.48102(18) 0.10125(11) 0.0203(6) Uani 1 1 d . . . . .
N3 N 0.6664(3) 0.99456(19) 0.27550(11) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.8004(3) 0.62274(18) 0.42700(11) 0.0207(6) Uani 1 1 d . . . . .
N1A N 0.1804(3) 0.62327(18) 0.06766(11) 0.0200(6) Uani 1 1 d . . . . .
N3A N 0.1746(3) 0.81306(19) 0.12043(11) 0.0214(6) Uani 1 1 d . . . . .
N1 N 0.6785(3) 0.95770(18) 0.39366(11) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.8223(3) 0.8270(2) 0.44731(11) 0.0237(6) Uani 1 1 d . . . . .
C29 C 0.6624(4) 0.6337(2) 0.45503(13) 0.0205(7) Uani 1 1 d . . . . .
C36A C 0.3471(4) 0.8717(2) 0.05234(13) 0.0218(7) Uani 1 1 d . . . . .
C16 C 0.8207(3) 1.0274(2) 0.28913(12) 0.0181(7) Uani 1 1 d . . . . .
C16A C 0.2026(3) 0.3756(2) 0.19372(13) 0.0187(7) Uani 1 1 d . . . . .
C22 C 1.0206(4) 1.1502(2) 0.29823(14) 0.0245(8) Uani 1 1 d . . . . .
H22 H 1.0545 1.2143 0.3007 0.029 Uiso 1 1 calc R U . . .
C35A C 0.4944(4) 0.8836(2) 0.03579(14) 0.0255(8) Uani 1 1 d . . . . .
H35A H 0.5148 0.9157 0.0041 0.031 Uiso 1 1 calc R U . . .
C1A C 0.3040(4) 0.4859(2) 0.04674(13) 0.0209(7) Uani 1 1 d . . . . .
C17A C 0.0959(4) 0.4381(2) 0.20498(13) 0.0215(7) Uani 1 1 d . . . . .
C30A C 0.4389(4) 0.7839(2) 0.12716(13) 0.0211(7) Uani 1 1 d . . . . .
C21 C 1.1243(4) 1.0855(2) 0.29894(13) 0.0251(8) Uani 1 1 d . . . . .
H21 H 1.2284 1.1055 0.3008 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5404(4) 0.6644(2) 0.42641(14) 0.0224(7) Uani 1 1 d . . . . .
C29A C 0.3215(4) 0.8218(2) 0.09850(13) 0.0196(7) Uani 1 1 d . . . . .
C23 C 0.8668(4) 1.1224(2) 0.29399(13) 0.0218(7) Uani 1 1 d . . . . .
C26A C 0.0573(4) 0.7571(2) 0.09590(13) 0.0208(7) Uani 1 1 d . . . . .
C13 C 0.5538(4) 0.9944(2) 0.31050(15) 0.0247(8) Uani 1 1 d . . . . .
C34A C 0.6114(4) 0.8500(2) 0.06419(14) 0.0256(8) Uani 1 1 d . . . . .
H34A H 0.7110 0.8611 0.0528 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9250(4) 0.9608(2) 0.29221(13) 0.0199(7) Uani 1 1 d . . . . .
C3A C 0.0917(4) 0.6846(2) 0.05206(13) 0.0206(7) Uani 1 1 d . . . . .
C13A C 0.4701(4) 0.4169(2) 0.17468(14) 0.0216(7) Uani 1 1 d . . . . .
C20A C -0.0555(4) 0.4053(2) 0.19591(13) 0.0236(8) Uani 1 1 d . . . . .
H20A H -0.1301 0.4459 0.2034 0.028 Uiso 1 1 calc R U . . .
C20 C 1.0769(4) 0.9917(2) 0.29698(13) 0.0220(7) Uani 1 1 d . . . . .
H20 H 1.1489 0.9481 0.2989 0.026 Uiso 1 1 calc R U . . .
C26 C 0.9275(4) 0.6796(3) 0.44080(14) 0.0253(8) Uani 1 1 d . . . . .
C30 C 0.6583(4) 0.6097(2) 0.50925(14) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.5940(4) 1.0149(2) 0.37099(14) 0.0225(7) Uani 1 1 d . . . . .
C35 C 0.4092(4) 0.6703(2) 0.45443(16) 0.0283(8) Uani 1 1 d . . . . .
H35 H 0.3231 0.6892 0.4361 0.034 Uiso 1 1 calc R U . . .
C2A C 0.2108(4) 0.5554(2) 0.02994(13) 0.0204(7) Uani 1 1 d . . . . .
C31A C 0.4050(4) 0.7256(2) 0.17469(14) 0.0260(8) Uani 1 1 d . . . . .
H31C H 0.3241 0.6764 0.1624 0.031 Uiso 1 1 calc R U . . .
H31D H 0.3661 0.7652 0.2044 0.031 Uiso 1 1 calc R U . . .
C37A C 0.2247(4) 0.9120(2) 0.02021(14) 0.0267(8) Uani 1 1 d . . . . .
H37C H 0.2358 0.9801 0.0279 0.032 Uiso 1 1 calc R U . . .
H37D H 0.1264 0.8882 0.0332 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8734(4) 0.8585(2) 0.28964(15) 0.0256(8) Uani 1 1 d . . . . .
H18A H 0.8523 0.8357 0.2507 0.031 Uiso 1 1 calc R U . . .
H18B H 0.7780 0.8503 0.3084 0.031 Uiso 1 1 calc R U . . .
C6A C 0.1574(4) 0.5528(2) -0.02576(13) 0.0238(8) Uani 1 1 d . . . . .
C18A C 0.1404(4) 0.5374(2) 0.22507(15) 0.0271(8) Uani 1 1 d . . . . .
H18C H 0.2421 0.5554 0.2128 0.033 Uiso 1 1 calc R U . . .
H18D H 0.1467 0.5418 0.2657 0.033 Uiso 1 1 calc R U . . .
C23A C 0.1631(4) 0.2837(2) 0.17277(13) 0.0218(7) Uani 1 1 d . . . . .
C32A C 0.5360(4) 0.6802(2) 0.19846(14) 0.0297(8) Uani 1 1 d . . . . .
H32D H 0.5780 0.6421 0.1693 0.045 Uiso 1 1 calc R U . . .
H32E H 0.5014 0.6410 0.2272 0.045 Uiso 1 1 calc R U . . .
H32F H 0.6133 0.7281 0.2141 0.045 Uiso 1 1 calc R U . . .
C27A C 0.1426(4) 0.8777(2) 0.16715(13) 0.0244(8) Uani 1 1 d . . . . .
H27C H 0.2366 0.8968 0.1894 0.029 Uiso 1 1 calc R U . . .
H27D H 0.0714 0.8450 0.1907 0.029 Uiso 1 1 calc R U . . .
C33A C 0.5831(4) 0.7999(2) 0.10941(14) 0.0252(8) Uani 1 1 d . . . . .
H33A H 0.6638 0.7763 0.1285 0.030 Uiso 1 1 calc R U . . .
C5A C 0.0582(4) 0.6172(2) -0.03986(14) 0.0276(8) Uani 1 1 d . . . . .
H5A H 0.0156 0.6152 -0.0762 0.033 Uiso 1 1 calc R U . . .
C21A C -0.0984(4) 0.3145(3) 0.17617(14) 0.0264(8) Uani 1 1 d . . . . .
H21A H -0.2017 0.2930 0.1707 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7902(4) 0.5710(2) 0.53737(14) 0.0259(8) Uani 1 1 d . . . . .
H31A H 0.8825 0.6110 0.5312 0.031 Uiso 1 1 calc R U . . .
H31B H 0.8005 0.5087 0.5196 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7144(4) 0.9730(2) 0.44855(14) 0.0239(8) Uani 1 1 d . . . . .
C22A C 0.0107(4) 0.2550(2) 0.16436(14) 0.0257(8) Uani 1 1 d . . . . .
H22A H -0.0196 0.1932 0.1502 0.031 Uiso 1 1 calc R U . . .
C1 C 0.8025(4) 0.9091(2) 0.47478(13) 0.0238(8) Uani 1 1 d . . . . .
C12A C 0.4301(3) 0.4200(2) 0.11502(14) 0.0217(7) Uani 1 1 d . . . . .
C4A C 0.0233(4) 0.6831(2) -0.00072(14) 0.0260(8) Uani 1 1 d . . . . .
H4A H -0.0453 0.7265 -0.0091 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9828(4) 0.7986(2) 0.31497(15) 0.0331(9) Uani 1 1 d . . . . .
H19A H 1.0733 0.7998 0.2939 0.050 Uiso 1 1 calc R U . . .
H19B H 0.9362 0.7348 0.3145 0.050 Uiso 1 1 calc R U . . .
H19C H 1.0097 0.8225 0.3530 0.050 Uiso 1 1 calc R U . . .
C11A C 0.4981(4) 0.3618(2) 0.07712(15) 0.0259(8) Uani 1 1 d . . . . .
H11A H 0.5706 0.3232 0.0891 0.031 Uiso 1 1 calc R U . . .
C12 C 0.9081(4) 0.7713(2) 0.47160(14) 0.0238(7) Uani 1 1 d . . . . .
C24 C 0.7587(4) 1.1963(2) 0.29514(14) 0.0257(8) Uani 1 1 d . . . . .
H24A H 0.6547 1.1663 0.2936 0.031 Uiso 1 1 calc R U . . .
H24B H 0.7708 1.2318 0.2623 0.031 Uiso 1 1 calc R U . . .
C9A C 0.3547(4) 0.4234(2) 0.00583(14) 0.0244(8) Uani 1 1 d . . . . .
C6 C 0.6728(4) 1.0512(2) 0.47972(14) 0.0302(9) Uani 1 1 d . . . . .
C34 C 0.4024(4) 0.6490(2) 0.50847(15) 0.0304(9) Uani 1 1 d . . . . .
H34 H 0.3128 0.6550 0.5272 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6266(4) 0.9658(3) 0.21719(14) 0.0298(8) Uani 1 1 d . . . . .
H14A H 0.5424 0.9163 0.2149 0.036 Uiso 1 1 calc R U . . .
H14B H 0.7133 0.9396 0.2004 0.036 Uiso 1 1 calc R U . . .
C8A C 0.3032(4) 0.4253(2) -0.05008(14) 0.0296(9) Uani 1 1 d . . . . .
H8A H 0.3377 0.3833 -0.0772 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5255(4) 0.6189(2) 0.53565(15) 0.0286(8) Uani 1 1 d . . . . .
H33 H 0.5190 0.6044 0.5728 0.034 Uiso 1 1 calc R U . . .
C19A C 0.0370(4) 0.6070(3) 0.20644(15) 0.0323(9) Uani 1 1 d . . . . .
H19D H 0.0242 0.6008 0.1663 0.048 Uiso 1 1 calc R U . . .
H19E H 0.0809 0.6698 0.2186 0.048 Uiso 1 1 calc R U . . .
H19F H -0.0607 0.5953 0.2224 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8149(4) 0.5314(2) 0.39788(15) 0.0300(9) Uani 1 1 d . . . . .
H27A H 0.7184 0.4924 0.3985 0.036 Uiso 1 1 calc R U . . .
H27B H 0.8919 0.5006 0.4179 0.036 Uiso 1 1 calc R U . . .
C24A C 0.2740(4) 0.2137(2) 0.15960(15) 0.0285(8) Uani 1 1 d . . . . .
H24C H 0.2577 0.1619 0.1834 0.034 Uiso 1 1 calc R U . . .
H24D H 0.3771 0.2435 0.1679 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9557(4) 0.8739(3) 0.55221(15) 0.0373(10) Uani 1 1 d . . . . .
H10 H 1.0001 0.8887 0.5881 0.045 Uiso 1 1 calc R U . . .
C10A C 0.4570(4) 0.3623(2) 0.02225(14) 0.0275(8) Uani 1 1 d . . . . .
H10A H 0.4973 0.3217 -0.0042 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5525(4) 0.6899(3) 0.36798(15) 0.0311(9) Uani 1 1 d . . . . .
H37A H 0.5592 0.6325 0.3442 0.037 Uiso 1 1 calc R U . . .
H37B H 0.6474 0.7297 0.3656 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5761(4) 1.1076(2) 0.45387(16) 0.0350(10) Uani 1 1 d . . . . .
H5 H 0.5403 1.1584 0.4742 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9834(4) 0.7936(3) 0.52289(15) 0.0338(9) Uani 1 1 d . . . . .
H11 H 1.0518 0.7543 0.5370 0.041 Uiso 1 1 calc R U . . .
C14A C 0.3986(4) 0.4083(3) 0.26871(13) 0.0280(8) Uani 1 1 d . . . . .
H14C H 0.3206 0.4365 0.2898 0.034 Uiso 1 1 calc R U . . .
H14D H 0.4943 0.4477 0.2768 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8573(4) 0.5369(3) 0.33884(15) 0.0333(9) Uani 1 1 d . . . . .
H28A H 0.7801 0.5656 0.3184 0.050 Uiso 1 1 calc R U . . .
H28B H 0.8654 0.4744 0.3221 0.050 Uiso 1 1 calc R U . . .
H28C H 0.9537 0.5743 0.3378 0.050 Uiso 1 1 calc R U . . .
C7A C 0.2066(4) 0.4853(2) -0.06517(14) 0.0281(8) Uani 1 1 d . . . . .
H7A H 0.1705 0.4831 -0.1024 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8618(4) 0.9338(3) 0.52903(14) 0.0302(9) Uani 1 1 d . . . . .
C25 C 0.7847(4) 1.2633(3) 0.34705(17) 0.0388(10) Uani 1 1 d . . . . .
H25A H 0.7135 1.3102 0.3461 0.058 Uiso 1 1 calc R U . . .
H25B H 0.8873 1.2936 0.3486 0.058 Uiso 1 1 calc R U . . .
H25C H 0.7700 1.2287 0.3796 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5340(4) 1.0892(2) 0.39970(16) 0.0314(9) Uani 1 1 d . . . . .
H4 H 0.4666 1.1252 0.3819 0.038 Uiso 1 1 calc R U . . .
C15A C 0.4151(4) 0.3125(3) 0.28724(16) 0.0373(10) Uani 1 1 d . . . . .
H15D H 0.4933 0.2846 0.2668 0.056 Uiso 1 1 calc R U . . .
H15E H 0.3198 0.2737 0.2803 0.056 Uiso 1 1 calc R U . . .
H15F H 0.4430 0.3172 0.3266 0.056 Uiso 1 1 calc R U . . .
C38A C 0.2253(4) 0.8894(3) -0.04193(15) 0.0375(10) Uani 1 1 d . . . . .
H38D H 0.1427 0.9169 -0.0600 0.056 Uiso 1 1 calc R U . . .
H38E H 0.2128 0.8221 -0.0501 0.056 Uiso 1 1 calc R U . . .
H38F H 0.3207 0.9148 -0.0554 0.056 Uiso 1 1 calc R U . . .
C25A C 0.2591(4) 0.1750(3) 0.09938(15) 0.0336(9) Uani 1 1 d . . . . .
H25D H 0.2725 0.2262 0.0755 0.050 Uiso 1 1 calc R U . . .
H25E H 0.1594 0.1417 0.0916 0.050 Uiso 1 1 calc R U . . .
H25F H 0.3358 0.1325 0.0925 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7307(5) 1.0712(3) 0.53532(15) 0.0416(11) Uani 1 1 d . . . . .
H7 H 0.7027 1.1238 0.5563 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4254(5) 0.7396(3) 0.34492(17) 0.0456(11) Uani 1 1 d . . . . .
H38A H 0.4450 0.7538 0.3072 0.068 Uiso 1 1 calc R U . . .
H38B H 0.4182 0.7973 0.3675 0.068 Uiso 1 1 calc R U . . .
H38C H 0.3309 0.6999 0.3452 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8238(5) 1.0165(3) 0.55809(16) 0.0431(11) Uani 1 1 d . . . . .
H8 H 0.8653 1.0329 0.5943 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7800(5) 0.5630(3) 0.59894(16) 0.0457(11) Uani 1 1 d . . . . .
H32A H 0.6914 0.5214 0.6057 0.069 Uiso 1 1 calc R U . . .
H32B H 0.7719 0.6244 0.6173 0.069 Uiso 1 1 calc R U . . .
H32C H 0.8701 0.5382 0.6134 0.069 Uiso 1 1 calc R U . . .
C28A C 0.0771(5) 0.9630(3) 0.14891(16) 0.0450(11) Uani 1 1 d . . . . .
H28D H 0.1466 0.9953 0.1252 0.067 Uiso 1 1 calc R U . . .
H28E H 0.0611 1.0043 0.1812 0.067 Uiso 1 1 calc R U . . .
H28F H -0.0188 0.9448 0.1285 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5823(5) 1.0442(3) 0.18452(17) 0.0506(12) Uani 1 1 d . . . . .
H15A H 0.5537 1.0203 0.1466 0.076 Uiso 1 1 calc R U . . .
H15B H 0.6673 1.0919 0.1847 0.076 Uiso 1 1 calc R U . . .
H15C H 0.4973 1.0711 0.2011 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C26 1.230(4) . ?
O1A C26A 1.234(4) . ?
O2A C13A 1.235(4) . ?
O1 C13 1.235(4) . ?
N4A C16A 1.450(4) . ?
N4A C13A 1.358(4) . ?
N4A C14A 1.468(4) . ?
N2A C1A 1.363(4) . ?
N2A C12A 1.324(4) . ?
N3 C16 1.438(4) . ?
N3 C13 1.352(4) . ?
N3 C14 1.476(4) . ?
N4 C29 1.457(4) . ?
N4 C26 1.358(4) . ?
N4 C27 1.481(4) . ?
N1A C3A 1.317(4) . ?
N1A C2A 1.356(4) . ?
N3A C29A 1.442(4) . ?
N3A C26A 1.358(4) . ?
N3A C27A 1.481(4) . ?
N1 C3 1.315(4) . ?
N1 C2 1.365(4) . ?
N2 C1 1.357(4) . ?
N2 C12 1.325(4) . ?
C29 C36 1.402(5) . ?
C29 C30 1.397(5) . ?
C36A C35A 1.398(5) . ?
C36A C29A 1.401(4) . ?
C36A C37A 1.512(5) . ?
C16 C23 1.400(4) . ?
C16 C17 1.413(4) . ?
C16A C17A 1.403(4) . ?
C16A C23A 1.404(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.386(5) . ?
C22 C23 1.398(5) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.382(5) . ?
C1A C2A 1.445(5) . ?
C1A C9A 1.421(4) . ?
C17A C20A 1.399(5) . ?
C17A C18A 1.503(5) . ?
C30A C29A 1.418(5) . ?
C30A C31A 1.513(5) . ?
C30A C33A 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(5) . ?
C36 C35 1.394(4) . ?
C36 C37 1.508(5) . ?
C23 C24 1.515(4) . ?
C26A C3A 1.511(5) . ?
C13 C3 1.509(5) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.387(5) . ?
C17 C20 1.392(4) . ?
C17 C18 1.513(5) . ?
C3A C4A 1.404(5) . ?
C13A C12A 1.493(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.385(5) . ?
C20 H20 0.9500 . ?
C26 C12 1.513(5) . ?
C30 C31 1.519(5) . ?
C30 C33 1.392(4) . ?
C3 C4 1.408(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.382(5) . ?
C2A C6A 1.422(5) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.518(5) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.532(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(5) . ?
C6A C5A 1.404(5) . ?
C6A C7A 1.438(5) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.519(5) . ?
C23A C22A 1.394(5) . ?
C23A C24A 1.518(4) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.512(5) . ?
C33A H33A 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.372(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.394(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(5) . ?
C2 C1 1.445(5) . ?
C2 C6 1.412(5) . ?
C22A H22A 0.9500 . ?
C1 C9 1.417(5) . ?
C12A C11A 1.407(4) . ?
C4A H4A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.378(5) . ?
C12 C11 1.401(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.538(5) . ?
C9A C8A 1.428(5) . ?
C9A C10A 1.403(5) . ?
C6 C5 1.411(5) . ?
C6 C7 1.435(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(5) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.348(5) . ?
C33 H33 0.9500 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(5) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.533(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C10 C9 1.402(5) . ?
C10A H10A 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.362(5) . ?
C11 H11 0.9500 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.516(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7A H7A 0.9500 . ?
C9 C8 1.428(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C4 H4 0.9500 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.340(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C8 H8 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C16A N4A C14A 116.0(3) . . ?
C13A N4A C16A 124.9(3) . . ?
C13A N4A C14A 118.0(3) . . ?
C12A N2A C1A 117.4(3) . . ?
C16 N3 C14 116.6(3) . . ?
C13 N3 C16 125.7(3) . . ?
C13 N3 C14 117.5(3) . . ?
C29 N4 C27 117.2(3) . . ?
C26 N4 C29 121.4(3) . . ?
C26 N4 C27 118.1(3) . . ?
C3A N1A C2A 118.0(3) . . ?
C29A N3A C27A 118.9(3) . . ?
C26A N3A C29A 123.2(3) . . ?
C26A N3A C27A 117.3(3) . . ?
C3 N1 C2 117.7(3) . . ?
C12 N2 C1 117.7(3) . . ?
C36 C29 N4 119.2(3) . . ?
C30 C29 N4 117.2(3) . . ?
C30 C29 C36 123.5(3) . . ?
C35A C36A C29A 117.2(3) . . ?
C35A C36A C37A 119.4(3) . . ?
C29A C36A C37A 123.5(3) . . ?
C23 C16 N3 120.4(3) . . ?
C23 C16 C17 121.5(3) . . ?
C17 C16 N3 117.8(3) . . ?
C17A C16A N4A 117.3(3) . . ?
C17A C16A C23A 122.7(3) . . ?
C23A C16A N4A 119.7(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C36A C35A H35A 119.0 . . ?
C34A C35A C36A 121.9(3) . . ?
C34A C35A H35A 119.0 . . ?
N2A C1A C2A 119.0(3) . . ?
N2A C1A C9A 122.3(3) . . ?
C9A C1A C2A 118.7(3) . . ?
C16A C17A C18A 122.0(3) . . ?
C20A C17A C16A 117.7(3) . . ?
C20A C17A C18A 120.4(3) . . ?
C29A C30A C31A 120.2(3) . . ?
C33A C30A C29A 118.1(3) . . ?
C33A C30A C31A 121.6(3) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C29 C36 C37 120.9(3) . . ?
C35 C36 C29 117.0(3) . . ?
C35 C36 C37 122.1(3) . . ?
C36A C29A N3A 120.1(3) . . ?
C36A C29A C30A 121.9(3) . . ?
C30A C29A N3A 117.8(3) . . ?
C16 C23 C24 123.4(3) . . ?
C22 C23 C16 118.1(3) . . ?
C22 C23 C24 118.5(3) . . ?
O1A C26A N3A 122.4(3) . . ?
O1A C26A C3A 120.1(3) . . ?
N3A C26A C3A 117.5(3) . . ?
O1 C13 N3 122.5(3) . . ?
O1 C13 C3 119.4(3) . . ?
N3 C13 C3 118.1(3) . . ?
C35A C34A H34A 120.1 . . ?
C35A C34A C33A 119.9(3) . . ?
C33A C34A H34A 120.1 . . ?
C16 C17 C18 121.1(3) . . ?
C20 C17 C16 118.3(3) . . ?
C20 C17 C18 120.7(3) . . ?
N1A C3A C26A 116.1(3) . . ?
N1A C3A C4A 124.4(3) . . ?
C4A C3A C26A 119.5(3) . . ?
O2A C13A N4A 122.1(3) . . ?
O2A C13A C12A 119.4(3) . . ?
N4A C13A C12A 118.6(3) . . ?
C17A C20A H20A 119.4 . . ?
C21A C20A C17A 121.2(3) . . ?
C21A C20A H20A 119.4 . . ?
C21 C20 C17 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C17 C20 H20 119.7 . . ?
O2 C26 N4 123.0(3) . . ?
O2 C26 C12 120.6(3) . . ?
N4 C26 C12 116.5(3) . . ?
C29 C30 C31 121.6(3) . . ?
C33 C30 C29 117.1(3) . . ?
C33 C30 C31 121.3(3) . . ?
N1 C3 C13 116.2(3) . . ?
N1 C3 C4 124.6(3) . . ?
C4 C3 C13 119.1(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
N1A C2A C1A 118.8(3) . . ?
N1A C2A C6A 121.8(3) . . ?
C6A C2A C1A 119.4(3) . . ?
C30A C31A H31C 108.3 . . ?
C30A C31A H31D 108.3 . . ?
C30A C31A C32A 115.7(3) . . ?
H31C C31A H31D 107.4 . . ?
C32A C31A H31C 108.3 . . ?
C32A C31A H31D 108.3 . . ?
C36A C37A H37C 108.8 . . ?
C36A C37A H37D 108.8 . . ?
C36A C37A C38A 113.9(3) . . ?
H37C C37A H37D 107.7 . . ?
C38A C37A H37C 108.8 . . ?
C38A C37A H37D 108.8 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.4(3) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C2A C6A C7A 119.3(3) . . ?
C5A C6A C2A 117.9(3) . . ?
C5A C6A C7A 122.8(3) . . ?
C17A C18A H18C 108.3 . . ?
C17A C18A H18D 108.3 . . ?
C17A C18A C19A 115.9(3) . . ?
H18C C18A H18D 107.4 . . ?
C19A C18A H18C 108.3 . . ?
C19A C18A H18D 108.3 . . ?
C16A C23A C24A 124.8(3) . . ?
C22A C23A C16A 117.1(3) . . ?
C22A C23A C24A 118.1(3) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3A C27A H27C 109.1 . . ?
N3A C27A H27D 109.1 . . ?
N3A C27A C28A 112.7(3) . . ?
H27C C27A H27D 107.8 . . ?
C28A C27A H27C 109.1 . . ?
C28A C27A H27D 109.1 . . ?
C30A C33A C34A 121.0(3) . . ?
C30A C33A H33A 119.5 . . ?
C34A C33A H33A 119.5 . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A C6A 119.5(3) . . ?
C4A C5A H5A 120.3 . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.6(3) . . ?
C22A C21A H21A 120.2 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.5(3) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N1 C2 C1 118.7(3) . . ?
N1 C2 C6 121.8(3) . . ?
C6 C2 C1 119.4(3) . . ?
C23A C22A H22A 119.1 . . ?
C21A C22A C23A 121.7(3) . . ?
C21A C22A H22A 119.1 . . ?
N2 C1 C2 119.1(3) . . ?
N2 C1 C9 122.5(3) . . ?
C9 C1 C2 118.4(3) . . ?
N2A C12A C13A 117.2(3) . . ?
N2A C12A C11A 124.3(3) . . ?
C11A C12A C13A 118.4(3) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A C3A 118.1(3) . . ?
C5A C4A H4A 120.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12A C11A H11A 120.8 . . ?
C10A C11A C12A 118.3(3) . . ?
C10A C11A H11A 120.8 . . ?
N2 C12 C26 117.1(3) . . ?
N2 C12 C11 123.9(3) . . ?
C11 C12 C26 119.0(3) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.0(3) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C1A C9A C8A 119.8(3) . . ?
C10A C9A C1A 117.9(3) . . ?
C10A C9A C8A 122.3(3) . . ?
C2 C6 C7 119.6(4) . . ?
C5 C6 C2 117.6(3) . . ?
C5 C6 C7 122.7(3) . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
N3 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
N3 C14 C15 113.4(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C9A C8A H8A 119.3 . . ?
C7A C8A C9A 121.4(3) . . ?
C7A C8A H8A 119.3 . . ?
C30 C33 H33 119.5 . . ?
C34 C33 C30 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N4 C27 H27A 108.8 . . ?
N4 C27 H27B 108.8 . . ?
N4 C27 C28 113.7(3) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C23A C24A H24C 109.1 . . ?
C23A C24A H24D 109.1 . . ?
C23A C24A C25A 112.5(3) . . ?
H24C C24A H24D 107.8 . . ?
C25A C24A H24C 109.1 . . ?
C25A C24A H24D 109.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11A C10A C9A 119.3(3) . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C36 C37 C38 116.1(3) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 H11 120.9 . . ?
N4A C14A H14C 109.1 . . ?
N4A C14A H14D 109.1 . . ?
N4A C14A C15A 112.4(3) . . ?
H14C C14A H14D 107.9 . . ?
C15A C14A H14C 109.1 . . ?
C15A C14A H14D 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A C6A 120.9(3) . . ?
C8A C7A H7A 119.5 . . ?
C1 C9 C8 120.0(4) . . ?
C10 C9 C1 117.3(3) . . ?
C10 C9 C8 122.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 H4 121.1 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O2 C26 C12 N2 122.4(4) . . . . ?
O2 C26 C12 C11 -56.1(5) . . . . ?
O1A C26A C3A N1A -118.4(3) . . . . ?
O1A C26A C3A C4A 58.3(4) . . . . ?
O2A C13A C12A N2A -126.3(3) . . . . ?
O2A C13A C12A C11A 50.6(4) . . . . ?
O1 C13 C3 N1 119.0(4) . . . . ?
O1 C13 C3 C4 -57.8(5) . . . . ?
N4A C16A C17A C20A -172.2(3) . . . . ?
N4A C16A C17A C18A 9.0(5) . . . . ?
N4A C16A C23A C22A 172.3(3) . . . . ?
N4A C16A C23A C24A -6.7(5) . . . . ?
N4A C13A C12A N2A 53.5(4) . . . . ?
N4A C13A C12A C11A -129.6(3) . . . . ?
N2A C1A C2A N1A 11.0(4) . . . . ?
N2A C1A C2A C6A -171.0(3) . . . . ?
N2A C1A C9A C8A 173.3(3) . . . . ?
N2A C1A C9A C10A -7.7(5) . . . . ?
N2A C12A C11A C10A -5.6(5) . . . . ?
N3 C16 C23 C22 -169.6(3) . . . . ?
N3 C16 C23 C24 10.7(5) . . . . ?
N3 C16 C17 C20 170.3(3) . . . . ?
N3 C16 C17 C18 -8.9(4) . . . . ?
N3 C13 C3 N1 -60.5(4) . . . . ?
N3 C13 C3 C4 122.7(3) . . . . ?
N4 C29 C36 C35 177.6(3) . . . . ?
N4 C29 C36 C37 -2.5(5) . . . . ?
N4 C29 C30 C31 -1.9(5) . . . . ?
N4 C29 C30 C33 -179.1(3) . . . . ?
N4 C26 C12 N2 -58.6(4) . . . . ?
N4 C26 C12 C11 122.9(3) . . . . ?
N1A C3A C4A C5A -4.4(5) . . . . ?
N1A C2A C6A C5A -6.6(5) . . . . ?
N1A C2A C6A C7A 173.2(3) . . . . ?
N3A C26A C3A N1A 60.1(4) . . . . ?
N3A C26A C3A C4A -123.1(3) . . . . ?
N1 C3 C4 C5 5.5(5) . . . . ?
N1 C2 C1 N2 -12.7(5) . . . . ?
N1 C2 C1 C9 168.9(3) . . . . ?
N1 C2 C6 C5 7.8(5) . . . . ?
N1 C2 C6 C7 -171.3(3) . . . . ?
N2 C1 C9 C10 6.1(5) . . . . ?
N2 C1 C9 C8 -173.1(3) . . . . ?
N2 C12 C11 C10 6.5(5) . . . . ?
C29 N4 C26 O2 159.1(3) . . . . ?
C29 N4 C26 C12 -19.9(4) . . . . ?
C29 N4 C27 C28 128.3(3) . . . . ?
C29 C36 C35 C34 1.8(5) . . . . ?
C29 C36 C37 C38 -168.5(3) . . . . ?
C29 C30 C31 C32 170.3(3) . . . . ?
C29 C30 C33 C34 1.2(5) . . . . ?
C36A C35A C34A C33A 2.4(5) . . . . ?
C16 N3 C13 O1 169.5(3) . . . . ?
C16 N3 C13 C3 -11.0(5) . . . . ?
C16 N3 C14 C15 -88.9(4) . . . . ?
C16 C23 C24 C25 123.5(4) . . . . ?
C16 C17 C20 C21 0.3(5) . . . . ?
C16 C17 C18 C19 -156.9(3) . . . . ?
C16A N4A C13A O2A -164.4(3) . . . . ?
C16A N4A C13A C12A 15.8(5) . . . . ?
C16A N4A C14A C15A 76.4(4) . . . . ?
C16A C17A C20A C21A -0.4(5) . . . . ?
C16A C17A C18A C19A 147.1(3) . . . . ?
C16A C23A C22A C21A 0.0(5) . . . . ?
C16A C23A C24A C25A -121.7(4) . . . . ?
C22 C21 C20 C17 2.4(5) . . . . ?
C22 C23 C24 C25 -56.2(4) . . . . ?
C35A C36A C29A N3A 175.1(3) . . . . ?
C35A C36A C29A C30A -0.7(5) . . . . ?
C35A C36A C37A C38A 48.7(4) . . . . ?
C35A C34A C33A C30A -0.8(5) . . . . ?
C1A N2A C12A C13A 178.2(3) . . . . ?
C1A N2A C12A C11A 1.4(5) . . . . ?
C1A C2A C6A C5A 175.4(3) . . . . ?
C1A C2A C6A C7A -4.8(5) . . . . ?
C1A C9A C8A C7A -0.1(5) . . . . ?
C1A C9A C10A C11A 3.2(5) . . . . ?
C17A C16A C23A C22A -1.4(5) . . . . ?
C17A C16A C23A C24A 179.6(3) . . . . ?
C17A C20A C21A C22A -0.9(5) . . . . ?
C21 C22 C23 C16 -1.5(5) . . . . ?
C21 C22 C23 C24 178.2(3) . . . . ?
C36 C29 C30 C31 176.1(3) . . . . ?
C36 C29 C30 C33 -1.1(5) . . . . ?
C36 C35 C34 C33 -1.7(5) . . . . ?
C29A N3A C26A O1A -166.3(3) . . . . ?
C29A N3A C26A C3A 15.2(5) . . . . ?
C29A N3A C27A C28A 91.8(4) . . . . ?
C29A C36A C35A C34A -1.6(5) . . . . ?
C29A C36A C37A C38A -131.1(3) . . . . ?
C29A C30A C31A C32A 173.8(3) . . . . ?
C29A C30A C33A C34A -1.3(5) . . . . ?
C23 C16 C17 C20 -3.8(5) . . . . ?
C23 C16 C17 C18 177.0(3) . . . . ?
C23 C22 C21 C20 -1.8(5) . . . . ?
C26A N3A C29A C36A 74.1(4) . . . . ?
C26A N3A C29A C30A -109.9(4) . . . . ?
C26A N3A C27A C28A -79.4(4) . . . . ?
C26A C3A C4A C5A 179.2(3) . . . . ?
C13 N3 C16 C23 -77.9(4) . . . . ?
C13 N3 C16 C17 107.9(4) . . . . ?
C13 N3 C14 C15 86.2(4) . . . . ?
C13 C3 C4 C5 -178.1(3) . . . . ?
C17 C16 C23 C22 4.4(5) . . . . ?
C17 C16 C23 C24 -175.4(3) . . . . ?
C3A N1A C2A C1A -178.1(3) . . . . ?
C3A N1A C2A C6A 3.9(4) . . . . ?
C13A N4A C16A C17A -117.0(4) . . . . ?
C13A N4A C16A C23A 69.1(4) . . . . ?
C13A N4A C14A C15A -92.1(4) . . . . ?
C13A C12A C11A C10A 177.6(3) . . . . ?
C20A C17A C18A C19A -31.7(4) . . . . ?
C20A C21A C22A C23A 1.1(5) . . . . ?
C20 C17 C18 C19 23.9(4) . . . . ?
C26 N4 C29 C36 111.2(4) . . . . ?
C26 N4 C29 C30 -70.7(4) . . . . ?
C26 N4 C27 C28 -72.0(4) . . . . ?
C26 C12 C11 C10 -175.1(3) . . . . ?
C30 C29 C36 C35 -0.4(5) . . . . ?
C30 C29 C36 C37 179.6(3) . . . . ?
C3 N1 C2 C1 177.7(3) . . . . ?
C3 N1 C2 C6 -4.7(5) . . . . ?
C35 C36 C37 C38 11.4(5) . . . . ?
C35 C34 C33 C30 0.2(5) . . . . ?
C2A N1A C3A C26A 178.2(3) . . . . ?
C2A N1A C3A C4A 1.7(5) . . . . ?
C2A C1A C9A C8A -5.2(5) . . . . ?
C2A C1A C9A C10A 173.8(3) . . . . ?
C2A C6A C5A C4A 3.7(5) . . . . ?
C2A C6A C7A C8A -0.5(5) . . . . ?
C31A C30A C29A N3A 7.8(4) . . . . ?
C31A C30A C29A C36A -176.3(3) . . . . ?
C31A C30A C33A C34A 177.0(3) . . . . ?
C37A C36A C35A C34A 178.6(3) . . . . ?
C37A C36A C29A N3A -5.1(5) . . . . ?
C37A C36A C29A C30A 179.1(3) . . . . ?
C18 C17 C20 C21 179.5(3) . . . . ?
C6A C5A C4A C3A 1.4(5) . . . . ?
C18A C17A C20A C21A 178.4(3) . . . . ?
C23A C16A C17A C20A 1.6(5) . . . . ?
C23A C16A C17A C18A -177.3(3) . . . . ?
C27A N3A C29A C36A -96.6(4) . . . . ?
C27A N3A C29A C30A 79.4(4) . . . . ?
C27A N3A C26A O1A 4.5(5) . . . . ?
C27A N3A C26A C3A -174.0(3) . . . . ?
C33A C30A C29A N3A -173.8(3) . . . . ?
C33A C30A C29A C36A 2.1(5) . . . . ?
C33A C30A C31A C32A -4.5(5) . . . . ?
C5A C6A C7A C8A 179.3(3) . . . . ?
C31 C30 C33 C34 -176.0(3) . . . . ?
C2 N1 C3 C13 -178.6(3) . . . . ?
C2 N1 C3 C4 -2.1(5) . . . . ?
C2 C1 C9 C10 -175.6(3) . . . . ?
C2 C1 C9 C8 5.2(5) . . . . ?
C2 C6 C5 C4 -4.2(5) . . . . ?
C2 C6 C7 C8 -0.1(6) . . . . ?
C22A C23A C24A C25A 59.3(4) . . . . ?
C1 N2 C12 C26 179.2(3) . . . . ?
C1 N2 C12 C11 -2.3(5) . . . . ?
C1 C2 C6 C5 -174.6(3) . . . . ?
C1 C2 C6 C7 6.2(5) . . . . ?
C1 C9 C8 C7 0.9(6) . . . . ?
C12A N2A C1A C2A -176.2(3) . . . . ?
C12A N2A C1A C9A 5.3(5) . . . . ?
C12A C11A C10A C9A 2.9(5) . . . . ?
C12 N2 C1 C2 177.5(3) . . . . ?
C12 N2 C1 C9 -4.1(5) . . . . ?
C9A C1A C2A N1A -170.5(3) . . . . ?
C9A C1A C2A C6A 7.6(4) . . . . ?
C9A C8A C7A C6A 3.0(5) . . . . ?
C6 C2 C1 N2 169.7(3) . . . . ?
C6 C2 C1 C9 -8.7(5) . . . . ?
C6 C5 C4 C3 -2.0(5) . . . . ?
C6 C7 C8 C9 -3.6(6) . . . . ?
C14 N3 C16 C23 96.8(4) . . . . ?
C14 N3 C16 C17 -77.4(4) . . . . ?
C14 N3 C13 O1 -5.2(5) . . . . ?
C14 N3 C13 C3 174.4(3) . . . . ?
C8A C9A C10A C11A -177.8(3) . . . . ?
C33 C30 C31 C32 -12.6(5) . . . . ?
C27 N4 C29 C36 -89.8(4) . . . . ?
C27 N4 C29 C30 88.3(4) . . . . ?
C27 N4 C26 O2 0.3(5) . . . . ?
C27 N4 C26 C12 -178.7(3) . . . . ?
C24A C23A C22A C21A 179.1(3) . . . . ?
C10 C9 C8 C7 -178.3(4) . . . . ?
C10A C9A C8A C7A -179.1(3) . . . . ?
C37 C36 C35 C34 -178.2(3) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
C11 C10 C9 C1 -1.7(5) . . . . ?
C11 C10 C9 C8 177.5(3) . . . . ?
C14A N4A C16A C17A 75.5(4) . . . . ?
C14A N4A C16A C23A -98.5(4) . . . . ?
C14A N4A C13A O2A 2.9(5) . . . . ?
C14A N4A C13A C12A -176.9(3) . . . . ?
C7A C6A C5A C4A -176.1(3) . . . . ?
C9 C10 C11 C12 -4.1(5) . . . . ?
C7 C6 C5 C4 174.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.810(3)
2 0.190(3)

####################################################################### 
# 
# 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_2105eu
_database_code_depnum_ccdc_archive 'CCDC 2394082'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2024-10-27 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 Eu N7 O11, C H Cl3, 0.5(C7 H8)'
_chemical_formula_sum            'C42.50 H47 Cl3 Eu N7 O11'
_chemical_formula_weight         1090.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.7236(10)
_cell_length_b                   11.2923(6)
_cell_length_c                   25.2063(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.531(2)
_cell_angle_gamma                90
_cell_volume                     4646.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.480
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7189.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7117
_reflns_number_total             9120
_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       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+15.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C44)
Uanis(C42) = Uanis(C45)
Uanis(C40) = Uanis(C43)
3. Rigid body (RIGU) restrains
 C46, C40, C45, C44, C43, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5)
 H45(0.5) C40(0.5) C41(0.5) H41(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
5.a Ternary CH refined with riding coordinates:
 C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C22(H22A,H22B), C24(H24A,H24B), C27(H27A,H27B), C35(H35A,
 H35B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20),
 C31(H31), C32(H32), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45), C41(H41)
5.d Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C40,C41)
5.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C)
;
_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
Eu1 Eu 0.41252(2) 0.43720(2) 0.67071(2) 0.02379(7) Uani 1 1 d . . . . .
O1 O 0.52317(17) 0.3954(3) 0.62807(12) 0.0282(7) Uani 1 1 d . . . . .
O2 O 0.27678(16) 0.5058(3) 0.67564(12) 0.0281(7) Uani 1 1 d . . . . .
O3 O 0.52533(18) 0.3880(3) 0.75127(13) 0.0360(8) Uani 1 1 d . . . . .
O4 O 0.40166(18) 0.3609(3) 0.76236(12) 0.0359(8) Uani 1 1 d . . . . .
O5 O 0.5040(2) 0.3503(4) 0.83228(14) 0.0554(11) Uani 1 1 d . . . . .
O6 O 0.42226(19) 0.6121(3) 0.72999(14) 0.0410(8) Uani 1 1 d . . . . .
O7 O 0.51767(19) 0.6044(3) 0.68543(14) 0.0389(8) Uani 1 1 d . . . . .
O8 O 0.5152(2) 0.7491(3) 0.74146(17) 0.0546(10) Uani 1 1 d . . . . .
O9 O 0.3783(2) 0.5827(3) 0.59474(14) 0.0400(8) Uani 1 1 d . . . . .
O10 O 0.34340(18) 0.4014(3) 0.57485(13) 0.0345(8) Uani 1 1 d . . . . .
O11 O 0.3196(3) 0.5345(4) 0.51164(15) 0.0709(13) Uani 1 1 d . . . . .
N1 N 0.4496(2) 0.2179(3) 0.65753(13) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.2983(2) 0.2793(3) 0.66658(13) 0.0236(8) Uani 1 1 d . . . . .
N3 N 0.6418(2) 0.3053(3) 0.62655(14) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.1404(2) 0.4945(3) 0.64370(14) 0.0260(8) Uani 1 1 d . . . . .
N5 N 0.4781(2) 0.3660(4) 0.78377(16) 0.0363(9) Uani 1 1 d . . . . .
N6 N 0.4863(2) 0.6578(3) 0.71964(16) 0.0323(9) Uani 1 1 d . . . . .
N7 N 0.3466(2) 0.5080(4) 0.55893(17) 0.0389(10) Uani 1 1 d . . . . .
C1 C 0.5229(2) 0.1908(4) 0.64711(17) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.5483(3) 0.0729(4) 0.64501(19) 0.0323(10) Uani 1 1 d . . . . .
H2 H 0.600618 0.055173 0.638009 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4966(3) -0.0170(4) 0.65322(19) 0.0329(11) Uani 1 1 d . . . . .
H3 H 0.513531 -0.097085 0.652124 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4190(3) 0.0091(4) 0.66321(18) 0.0275(10) Uani 1 1 d . . . . .
C5 C 0.3608(3) -0.0786(4) 0.67205(18) 0.0318(10) Uani 1 1 d . . . . .
H5 H 0.374189 -0.160168 0.670917 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2877(3) -0.0468(4) 0.68192(18) 0.0307(10) Uani 1 1 d . . . . .
H6 H 0.251374 -0.106173 0.689370 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2638(2) 0.0759(4) 0.68134(17) 0.0264(9) Uani 1 1 d . . . . .
C8 C 0.1873(3) 0.1149(4) 0.68914(18) 0.0304(10) Uani 1 1 d . . . . .
H8 H 0.149856 0.059548 0.698466 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1666(3) 0.2323(4) 0.68337(17) 0.0286(10) Uani 1 1 d . . . . .
H9 H 0.114621 0.258826 0.688062 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2232(2) 0.3126(4) 0.67045(16) 0.0249(9) Uani 1 1 d . . . . .
C11 C 0.3175(2) 0.1634(4) 0.67105(16) 0.0240(9) Uani 1 1 d . . . . .
C12 C 0.3984(3) 0.1295(4) 0.66422(17) 0.0254(9) Uani 1 1 d . . . . .
C13 C 0.5651(2) 0.3026(4) 0.63387(16) 0.0251(9) Uani 1 1 d . . . . .
C14 C 0.6718(3) 0.4199(4) 0.60900(18) 0.0300(10) Uani 1 1 d . . . . .
H14A H 0.627309 0.457256 0.581804 0.036 Uiso 1 1 calc R U . . .
H14B H 0.717971 0.404210 0.591162 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6997(3) 0.5050(4) 0.6552(2) 0.0408(12) Uani 1 1 d . . . . .
H15A H 0.721764 0.576502 0.641637 0.061 Uiso 1 1 calc R U . . .
H15B H 0.742390 0.467559 0.682952 0.061 Uiso 1 1 calc R U . . .
H15C H 0.653169 0.526222 0.671130 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7018(2) 0.2107(4) 0.63725(18) 0.0269(10) Uani 1 1 d . . . . .
C17 C 0.7432(2) 0.1887(4) 0.69055(18) 0.0304(10) Uani 1 1 d . . . . .
C18 C 0.8054(3) 0.1031(4) 0.6975(2) 0.0376(12) Uani 1 1 d . . . . .
H18 H 0.834992 0.084589 0.733105 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8242(3) 0.0454(4) 0.6539(2) 0.0421(13) Uani 1 1 d . . . . .
H19 H 0.867293 -0.011066 0.659540 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7810(3) 0.0689(4) 0.6019(2) 0.0396(12) Uani 1 1 d . . . . .
H20 H 0.794241 0.027029 0.572268 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7188(3) 0.1523(4) 0.59186(19) 0.0327(11) Uani 1 1 d . . . . .
C22 C 0.6672(3) 0.1757(5) 0.53551(19) 0.0413(12) Uani 1 1 d . . . . .
H22A H 0.614327 0.134023 0.532221 0.050 Uiso 1 1 calc R U . . .
H22B H 0.655268 0.261609 0.532308 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7036(4) 0.1395(6) 0.4884(2) 0.0645(18) Uani 1 1 d . . . . .
H23A H 0.666386 0.162282 0.454304 0.097 Uiso 1 1 calc R U . . .
H23B H 0.711567 0.053496 0.489084 0.097 Uiso 1 1 calc R U . . .
H23C H 0.756458 0.179101 0.491165 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7235(3) 0.2484(5) 0.73984(19) 0.0376(12) Uani 1 1 d . . . . .
H24A H 0.701119 0.188394 0.761309 0.045 Uiso 1 1 calc R U . . .
H24B H 0.680180 0.308219 0.727435 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7965(3) 0.3091(5) 0.7768(2) 0.0485(14) Uani 1 1 d . . . . .
H25A H 0.819357 0.368654 0.756030 0.073 Uiso 1 1 calc R U . . .
H25B H 0.838560 0.249930 0.791155 0.073 Uiso 1 1 calc R U . . .
H25C H 0.778499 0.347583 0.807083 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2135(2) 0.4447(4) 0.66338(16) 0.0243(9) Uani 1 1 d . . . . .
C27 C 0.1356(3) 0.6257(4) 0.6399(2) 0.0360(11) Uani 1 1 d . . . . .
H27A H 0.171615 0.660200 0.672590 0.043 Uiso 1 1 calc R U . . .
H27B H 0.078727 0.650670 0.639562 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1600(3) 0.6745(5) 0.5901(2) 0.0536(15) Uani 1 1 d . . . . .
H28A H 0.126985 0.637064 0.557600 0.080 Uiso 1 1 calc R U . . .
H28B H 0.218128 0.657979 0.592135 0.080 Uiso 1 1 calc R U . . .
H28C H 0.150893 0.760274 0.588325 0.080 Uiso 1 1 calc R U . . .
C29 C 0.0679(2) 0.4276(4) 0.61887(17) 0.0250(9) Uani 1 1 d . . . . .
C30 C 0.0664(3) 0.3669(4) 0.57038(18) 0.0314(10) Uani 1 1 d . . . . .
C31 C -0.0026(3) 0.2985(4) 0.5499(2) 0.0395(12) Uani 1 1 d . . . . .
H31 H -0.005789 0.255616 0.517089 0.047 Uiso 1 1 calc R U . . .
C32 C -0.0668(3) 0.2917(4) 0.5765(2) 0.0416(12) Uani 1 1 d . . . . .
H32 H -0.112911 0.243327 0.562192 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0641(3) 0.3548(4) 0.6235(2) 0.0358(11) Uani 1 1 d . . . . .
H33 H -0.108790 0.350069 0.641025 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0030(2) 0.4256(4) 0.64581(17) 0.0274(10) Uani 1 1 d . . . . .
C35 C 0.0041(3) 0.4915(4) 0.69778(19) 0.0360(11) Uani 1 1 d . . . . .
H35A H 0.057198 0.532966 0.709021 0.043 Uiso 1 1 calc R U . . .
H35B H -0.000229 0.433790 0.726595 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0643(3) 0.5809(6) 0.6930(3) 0.0656(18) Uani 1 1 d . . . . .
H36A H -0.059964 0.639268 0.665009 0.098 Uiso 1 1 calc R U . . .
H36B H -0.060212 0.621087 0.727938 0.098 Uiso 1 1 calc R U . . .
H36C H -0.117254 0.540217 0.682937 0.098 Uiso 1 1 calc R U . . .
C37 C 0.1359(3) 0.3724(5) 0.54057(19) 0.0384(12) Uani 1 1 d . . . . .
H37A H 0.169186 0.299599 0.548834 0.046 Uiso 1 1 calc R U . . .
H37B H 0.171459 0.440461 0.554740 0.046 Uiso 1 1 calc R U . . .
C38 C 0.1090(3) 0.3847(5) 0.4793(2) 0.0527(15) Uani 1 1 d . . . . .
H38A H 0.157331 0.391907 0.463424 0.079 Uiso 1 1 calc R U . . .
H38B H 0.074734 0.455452 0.470475 0.079 Uiso 1 1 calc R U . . .
H38C H 0.077452 0.314546 0.464306 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46181(12) 0.30940(17) 0.44351(9) 0.0898(6) Uani 1 1 d . . . . .
Cl2 Cl 0.30022(14) 0.2121(2) 0.43122(9) 0.1153(9) Uani 1 1 d . . . . .
Cl3 Cl 0.42964(12) 0.12710(17) 0.51556(8) 0.0871(6) Uani 1 1 d . . . . .
C39 C 0.3907(4) 0.2514(5) 0.4769(2) 0.0526(15) Uani 1 1 d . . . . .
H39 H 0.377370 0.313257 0.502036 0.063 Uiso 1 1 calc R U . . .
C42 C 0.5573(8) 0.5153(9) 1.0688(3) 0.074(3) Uani 0.5 1 d G . P A -1
H42 H 0.573549 0.533466 1.106359 0.088 Uiso 0.5 1 calc R U P A -1
C43 C 0.6136(6) 0.4676(10) 1.0414(5) 0.080(3) Uani 0.5 1 d G . P A -1
H43 H 0.668314 0.453079 1.060383 0.096 Uiso 0.5 1 calc R U P A -1
C44 C 0.5898(7) 0.4410(9) 0.9864(4) 0.084(3) Uani 0.5 1 d G . P A -1
H44 H 0.628302 0.408402 0.967756 0.101 Uiso 0.5 1 calc R U P A -1
C45 C 0.5098(8) 0.4622(9) 0.9587(3) 0.074(3) Uani 0.5 1 d G . P A -1
H45 H 0.493526 0.444112 0.921104 0.088 Uiso 0.5 1 calc R U P A -1
C40 C 0.4535(6) 0.5100(11) 0.9860(5) 0.080(3) Uani 0.5 1 d G . P A -1
C41 C 0.4772(7) 0.5365(9) 1.0410(5) 0.084(3) Uani 0.5 1 d G . P A -1
H41 H 0.438770 0.569176 1.059706 0.101 Uiso 0.5 1 calc R U P A -1
C46 C 0.3695(13) 0.549(2) 0.9594(9) 0.127(7) Uani 0.5 1 d . . P A -1
H46A H 0.371182 0.591407 0.925674 0.191 Uiso 0.5 1 calc R U P A -1
H46B H 0.348419 0.602651 0.983945 0.191 Uiso 0.5 1 calc R U P A -1
H46C H 0.333489 0.480341 0.951218 0.191 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.380(3) . ?
Eu1 O2 2.427(3) . ?
Eu1 O3 2.516(3) . ?
Eu1 O4 2.509(3) . ?
Eu1 O6 2.460(3) . ?
Eu1 O7 2.552(3) . ?
Eu1 O9 2.494(3) . ?
Eu1 O10 2.475(3) . ?
Eu1 N1 2.592(3) . ?
Eu1 N2 2.599(3) . ?
O1 C13 1.251(5) . ?
O2 C26 1.245(5) . ?
O3 N5 1.279(5) . ?
O4 N5 1.277(5) . ?
O5 N5 1.218(5) . ?
O6 N6 1.265(5) . ?
O7 N6 1.257(5) . ?
O8 N6 1.219(5) . ?
O9 N7 1.265(5) . ?
O10 N7 1.273(5) . ?
O11 N7 1.217(5) . ?
N1 C1 1.343(5) . ?
N1 C12 1.349(5) . ?
N2 C10 1.334(5) . ?
N2 C11 1.347(5) . ?
N3 C13 1.335(5) . ?
N3 C14 1.490(5) . ?
N3 C16 1.450(5) . ?
N4 C26 1.339(5) . ?
N4 C27 1.486(5) . ?
N4 C29 1.450(5) . ?
C1 C2 1.402(6) . ?
C1 C13 1.519(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(6) . ?
C4 C5 1.438(6) . ?
C4 C12 1.404(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.349(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.441(6) . ?
C7 C8 1.406(6) . ?
C7 C11 1.397(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C10 C26 1.507(6) . ?
C11 C12 1.452(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.394(6) . ?
C16 C21 1.402(6) . ?
C17 C18 1.402(6) . ?
C17 C24 1.512(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(6) . ?
C21 C22 1.516(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.529(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.397(6) . ?
C29 C34 1.401(6) . ?
C30 C31 1.392(6) . ?
C30 C37 1.515(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C34 C35 1.503(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl1 C39 1.729(6) . ?
Cl2 C39 1.748(6) . ?
Cl3 C39 1.751(6) . ?
C39 H39 1.0000 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 C41 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C46 1.487(19) . ?
C41 H41 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 156.04(10) . . ?
O1 Eu1 O3 78.48(10) . . ?
O1 Eu1 O4 124.49(10) . . ?
O1 Eu1 O6 118.55(10) . . ?
O1 Eu1 O7 68.52(10) . . ?
O1 Eu1 O9 81.71(10) . . ?
O1 Eu1 O10 76.76(10) . . ?
O1 Eu1 N1 61.42(10) . . ?
O1 Eu1 N2 118.86(10) . . ?
O2 Eu1 O3 125.10(10) . . ?
O2 Eu1 O4 78.88(10) . . ?
O2 Eu1 O6 69.64(10) . . ?
O2 Eu1 O7 112.27(10) . . ?
O2 Eu1 O9 76.54(10) . . ?
O2 Eu1 O10 81.85(10) . . ?
O2 Eu1 N1 124.33(10) . . ?
O2 Eu1 N2 62.19(10) . . ?
O3 Eu1 O7 70.94(11) . . ?
O3 Eu1 N1 74.59(11) . . ?
O3 Eu1 N2 107.27(10) . . ?
O4 Eu1 O3 51.12(10) . . ?
O4 Eu1 O7 107.79(10) . . ?
O4 Eu1 N1 81.76(11) . . ?
O4 Eu1 N2 66.53(10) . . ?
O6 Eu1 O3 75.39(11) . . ?
O6 Eu1 O4 74.05(11) . . ?
O6 Eu1 O7 50.58(10) . . ?
O6 Eu1 O9 84.90(12) . . ?
O6 Eu1 O10 132.78(11) . . ?
O6 Eu1 N1 149.17(11) . . ?
O6 Eu1 N2 121.75(10) . . ?
O7 Eu1 N1 123.31(10) . . ?
O7 Eu1 N2 172.26(10) . . ?
O9 Eu1 O3 140.57(11) . . ?
O9 Eu1 O4 151.99(11) . . ?
O9 Eu1 O7 70.15(11) . . ?
O9 Eu1 N1 123.56(11) . . ?
O9 Eu1 N2 112.14(11) . . ?
O10 Eu1 O3 149.50(10) . . ?
O10 Eu1 O4 136.97(10) . . ?
O10 Eu1 O7 115.08(10) . . ?
O10 Eu1 O9 51.48(11) . . ?
O10 Eu1 N1 78.05(11) . . ?
O10 Eu1 N2 70.45(10) . . ?
N1 Eu1 N2 62.19(10) . . ?
C13 O1 Eu1 125.8(3) . . ?
C26 O2 Eu1 124.3(3) . . ?
N5 O3 Eu1 95.8(2) . . ?
N5 O4 Eu1 96.2(2) . . ?
N6 O6 Eu1 98.6(2) . . ?
N6 O7 Eu1 94.4(2) . . ?
N7 O9 Eu1 95.7(3) . . ?
N7 O10 Eu1 96.3(3) . . ?
C1 N1 Eu1 119.8(3) . . ?
C1 N1 C12 119.1(4) . . ?
C12 N1 Eu1 121.0(3) . . ?
C10 N2 Eu1 119.9(3) . . ?
C10 N2 C11 118.7(4) . . ?
C11 N2 Eu1 120.2(3) . . ?
C13 N3 C14 117.1(3) . . ?
C13 N3 C16 127.2(4) . . ?
C16 N3 C14 115.5(3) . . ?
C26 N4 C27 118.4(4) . . ?
C26 N4 C29 123.5(4) . . ?
C29 N4 C27 117.5(3) . . ?
O3 N5 Eu1 58.5(2) . . ?
O4 N5 Eu1 58.2(2) . . ?
O4 N5 O3 116.0(4) . . ?
O5 N5 Eu1 172.3(3) . . ?
O5 N5 O3 122.5(4) . . ?
O5 N5 O4 121.5(4) . . ?
O6 N6 Eu1 56.1(2) . . ?
O7 N6 Eu1 60.2(2) . . ?
O7 N6 O6 116.4(4) . . ?
O8 N6 Eu1 177.5(3) . . ?
O8 N6 O6 121.5(4) . . ?
O8 N6 O7 122.1(4) . . ?
O9 N7 Eu1 58.7(2) . . ?
O9 N7 O10 116.5(4) . . ?
O10 N7 Eu1 57.8(2) . . ?
O11 N7 Eu1 178.2(4) . . ?
O11 N7 O9 122.9(4) . . ?
O11 N7 O10 120.6(5) . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C13 110.0(4) . . ?
C2 C1 C13 128.4(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 124.4(4) . . ?
C12 C4 C3 116.4(4) . . ?
C12 C4 C5 119.2(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 123.9(4) . . ?
C11 C7 C6 119.6(4) . . ?
C11 C7 C8 116.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.0(4) . . ?
N2 C10 C26 110.5(3) . . ?
C9 C10 C26 127.4(4) . . ?
N2 C11 C7 123.4(4) . . ?
N2 C11 C12 117.3(4) . . ?
C7 C11 C12 119.3(4) . . ?
N1 C12 C4 123.4(4) . . ?
N1 C12 C11 116.9(4) . . ?
C4 C12 C11 119.7(4) . . ?
O1 C13 N3 119.8(4) . . ?
O1 C13 C1 116.5(3) . . ?
N3 C13 C1 123.7(4) . . ?
N3 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
N3 C14 C15 113.1(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 119.3(4) . . ?
C17 C16 C21 123.8(4) . . ?
C21 C16 N3 116.7(4) . . ?
C16 C17 C18 116.3(4) . . ?
C16 C17 C24 124.2(4) . . ?
C18 C17 C24 119.6(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C22 120.5(4) . . ?
C20 C21 C16 116.6(4) . . ?
C20 C21 C22 122.8(4) . . ?
C21 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C21 116.6(4) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 108.7 . . ?
C17 C24 H24B 108.7 . . ?
C17 C24 C25 114.4(4) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 N4 121.1(4) . . ?
O2 C26 C10 117.1(4) . . ?
N4 C26 C10 121.8(4) . . ?
N4 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
N4 C27 C28 113.5(4) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 119.2(4) . . ?
C30 C29 C34 123.2(4) . . ?
C34 C29 N4 117.6(4) . . ?
C29 C30 C37 122.9(4) . . ?
C31 C30 C29 116.9(4) . . ?
C31 C30 C37 120.2(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.3(4) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C35 123.4(4) . . ?
C33 C34 C29 117.0(4) . . ?
C33 C34 C35 119.6(4) . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C34 C35 C36 113.3(4) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 108.6 . . ?
C30 C37 H37B 108.6 . . ?
C30 C37 C38 114.8(4) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl1 C39 Cl2 111.3(3) . . ?
Cl1 C39 Cl3 111.2(3) . . ?
Cl1 C39 H39 108.3 . . ?
Cl2 C39 Cl3 109.1(3) . . ?
Cl2 C39 H39 108.3 . . ?
Cl3 C39 H39 108.3 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C40 C45 H45 120.0 . . ?
C45 C40 C41 120.0 . . ?
C45 C40 C46 124.6(13) . . ?
C41 C40 C46 115.0(13) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C13 N3 -153.8(3) . . . . ?
Eu1 O1 C13 C1 28.4(5) . . . . ?
Eu1 O2 C26 N4 -150.0(3) . . . . ?
Eu1 O2 C26 C10 28.6(5) . . . . ?
Eu1 O3 N5 O4 9.3(4) . . . . ?
Eu1 O3 N5 O5 -171.0(4) . . . . ?
Eu1 O4 N5 O3 -9.4(4) . . . . ?
Eu1 O4 N5 O5 171.0(4) . . . . ?
Eu1 O6 N6 O7 1.4(4) . . . . ?
Eu1 O6 N6 O8 -179.2(4) . . . . ?
Eu1 O7 N6 O6 -1.3(4) . . . . ?
Eu1 O7 N6 O8 179.3(4) . . . . ?
Eu1 O9 N7 O10 1.8(4) . . . . ?
Eu1 O9 N7 O11 -178.9(4) . . . . ?
Eu1 O10 N7 O9 -1.8(4) . . . . ?
Eu1 O10 N7 O11 178.8(4) . . . . ?
Eu1 N1 C1 C2 173.7(3) . . . . ?
Eu1 N1 C1 C13 -11.4(4) . . . . ?
Eu1 N1 C12 C4 -173.1(3) . . . . ?
Eu1 N1 C12 C11 8.8(5) . . . . ?
Eu1 N2 C10 C9 -162.1(3) . . . . ?
Eu1 N2 C10 C26 13.6(4) . . . . ?
Eu1 N2 C11 C7 165.2(3) . . . . ?
Eu1 N2 C11 C12 -15.3(5) . . . . ?
N1 C1 C2 C3 0.7(7) . . . . ?
N1 C1 C13 O1 -8.6(5) . . . . ?
N1 C1 C13 N3 173.7(4) . . . . ?
N2 C10 C26 O2 -26.4(5) . . . . ?
N2 C10 C26 N4 152.2(4) . . . . ?
N2 C11 C12 N1 4.3(6) . . . . ?
N2 C11 C12 C4 -173.8(4) . . . . ?
N3 C16 C17 C18 -174.7(4) . . . . ?
N3 C16 C17 C24 7.0(6) . . . . ?
N3 C16 C21 C20 174.7(4) . . . . ?
N3 C16 C21 C22 -8.7(6) . . . . ?
N4 C29 C30 C31 176.3(4) . . . . ?
N4 C29 C30 C37 -3.2(6) . . . . ?
N4 C29 C34 C33 -175.9(4) . . . . ?
N4 C29 C34 C35 1.8(6) . . . . ?
C1 N1 C12 C4 2.8(6) . . . . ?
C1 N1 C12 C11 -175.2(4) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C1 C13 O1 165.9(4) . . . . ?
C2 C1 C13 N3 -11.7(7) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
C2 C3 C4 C12 0.0(7) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C3 C4 C12 N1 -1.7(7) . . . . ?
C3 C4 C12 C11 176.3(4) . . . . ?
C4 C5 C6 C7 3.0(7) . . . . ?
C5 C4 C12 N1 178.5(4) . . . . ?
C5 C4 C12 C11 -3.5(6) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C5 C6 C7 C11 -0.8(7) . . . . ?
C6 C7 C8 C9 -174.4(4) . . . . ?
C6 C7 C11 N2 175.9(4) . . . . ?
C6 C7 C11 C12 -3.5(6) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C7 C11 C12 N1 -176.2(4) . . . . ?
C7 C11 C12 C4 5.6(6) . . . . ?
C8 C7 C11 N2 -2.4(6) . . . . ?
C8 C7 C11 C12 178.2(4) . . . . ?
C8 C9 C10 N2 -3.8(7) . . . . ?
C8 C9 C10 C26 -178.7(4) . . . . ?
C9 C10 C26 O2 149.0(4) . . . . ?
C9 C10 C26 N4 -32.3(6) . . . . ?
C10 N2 C11 C7 -2.2(6) . . . . ?
C10 N2 C11 C12 177.3(4) . . . . ?
C11 N2 C10 C9 5.3(6) . . . . ?
C11 N2 C10 C26 -179.0(3) . . . . ?
C11 C7 C8 C9 3.9(6) . . . . ?
C12 N1 C1 C2 -2.3(6) . . . . ?
C12 N1 C1 C13 172.6(4) . . . . ?
C12 C4 C5 C6 -0.8(7) . . . . ?
C13 N3 C14 C15 81.2(5) . . . . ?
C13 N3 C16 C17 -78.2(6) . . . . ?
C13 N3 C16 C21 106.4(5) . . . . ?
C13 C1 C2 C3 -173.2(4) . . . . ?
C14 N3 C13 O1 -2.9(6) . . . . ?
C14 N3 C13 C1 174.7(4) . . . . ?
C14 N3 C16 C17 97.4(5) . . . . ?
C14 N3 C16 C21 -78.0(5) . . . . ?
C16 N3 C13 O1 172.7(4) . . . . ?
C16 N3 C13 C1 -9.7(7) . . . . ?
C16 N3 C14 C15 -94.9(4) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C16 C17 C24 C25 -125.7(5) . . . . ?
C16 C21 C22 C23 162.2(5) . . . . ?
C17 C16 C21 C20 -0.5(7) . . . . ?
C17 C16 C21 C22 176.0(4) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C18 C17 C24 C25 56.0(6) . . . . ?
C18 C19 C20 C21 1.2(7) . . . . ?
C19 C20 C21 C16 -0.3(7) . . . . ?
C19 C20 C21 C22 -176.8(5) . . . . ?
C20 C21 C22 C23 -21.5(7) . . . . ?
C21 C16 C17 C18 0.4(6) . . . . ?
C21 C16 C17 C24 -177.9(4) . . . . ?
C24 C17 C18 C19 178.9(4) . . . . ?
C26 N4 C27 C28 81.6(5) . . . . ?
C26 N4 C29 C30 -64.9(6) . . . . ?
C26 N4 C29 C34 113.9(4) . . . . ?
C27 N4 C26 O2 -3.6(6) . . . . ?
C27 N4 C26 C10 177.8(4) . . . . ?
C27 N4 C29 C30 106.3(5) . . . . ?
C27 N4 C29 C34 -75.0(5) . . . . ?
C29 N4 C26 O2 167.4(4) . . . . ?
C29 N4 C26 C10 -11.2(6) . . . . ?
C29 N4 C27 C28 -90.0(5) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C29 C30 C37 C38 -137.6(5) . . . . ?
C29 C34 C35 C36 120.2(5) . . . . ?
C30 C29 C34 C33 2.8(6) . . . . ?
C30 C29 C34 C35 -179.5(4) . . . . ?
C30 C31 C32 C33 1.2(8) . . . . ?
C31 C30 C37 C38 42.9(7) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C32 C33 C34 C29 -1.2(7) . . . . ?
C32 C33 C34 C35 -179.0(4) . . . . ?
C33 C34 C35 C36 -62.1(6) . . . . ?
C34 C29 C30 C31 -2.3(7) . . . . ?
C34 C29 C30 C37 178.1(4) . . . . ?
C37 C30 C31 C32 179.8(5) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C44 C45 C40 C41 0.0 . . . . ?
C44 C45 C40 C46 172.5(17) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C46 C40 C41 C42 -173.2(16) . . . . ?

_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_nd2108
_database_code_depnum_ccdc_archive 'CCDC 2394083'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 N7 Nd O11, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H48 N9 Nd O11'
_chemical_formula_weight         999.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5336(7)
_cell_length_b                   11.8801(7)
_cell_length_c                   16.3612(10)
_cell_angle_alpha                91.283(2)
_cell_angle_beta                 94.503(2)
_cell_angle_gamma                95.966(2)
_cell_volume                     2221.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.424
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22995
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6475
_reflns_number_total             7738
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.129
_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)+3.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C33(H33A,H33B), C35(H35A,
 H35B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C)
;
_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
Nd1 Nd 0.51131(2) 0.19936(2) 0.28214(2) 0.01765(8) Uani 1 1 d . . . . .
O1 O 0.4034(3) 0.2403(3) 0.15605(17) 0.0247(7) Uani 1 1 d . . . . .
O2 O 0.5704(2) 0.1425(2) 0.42383(17) 0.0218(7) Uani 1 1 d . . . . .
O3 O 0.3480(3) 0.2619(3) 0.3615(2) 0.0349(8) Uani 1 1 d . . . . .
O4 O 0.3050(3) 0.1027(3) 0.2957(2) 0.0349(8) Uani 1 1 d . . . . .
O5 O 0.1757(3) 0.1722(3) 0.3666(3) 0.0558(11) Uani 1 1 d . . . . .
O6 O 0.5426(3) 0.0605(3) 0.16922(19) 0.0349(8) Uani 1 1 d . . . . .
O7 O 0.5388(3) -0.0127(3) 0.28843(19) 0.0292(8) Uani 1 1 d . . . . .
O8 O 0.6044(3) -0.1045(3) 0.1887(2) 0.0457(10) Uani 1 1 d . . . . .
O9 O 0.6686(3) 0.3046(3) 0.20481(19) 0.0306(8) Uani 1 1 d . . . . .
O10 O 0.7262(3) 0.1746(3) 0.28363(18) 0.0275(8) Uani 1 1 d . . . . .
O11 O 0.8450(3) 0.2558(3) 0.2001(2) 0.0420(9) Uani 1 1 d . . . . .
N1 N 0.4788(3) 0.4119(3) 0.2531(2) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.5961(3) 0.3575(3) 0.3934(2) 0.0182(8) Uani 1 1 d . . . . .
N3 N 0.2824(3) 0.3361(3) 0.0768(2) 0.0195(8) Uani 1 1 d . . . . .
N4 N 0.7266(3) 0.1549(3) 0.5163(2) 0.0192(8) Uani 1 1 d . . . . .
N5 N 0.2736(3) 0.1790(4) 0.3421(2) 0.0285(10) Uani 1 1 d . . . . .
N6 N 0.5627(3) -0.0218(3) 0.2145(2) 0.0298(10) Uani 1 1 d . . . . .
N7 N 0.7498(3) 0.2463(3) 0.2287(2) 0.0261(9) Uani 1 1 d . . . . .
C1 C 0.4254(4) 0.4378(4) 0.1819(2) 0.0168(10) Uani 1 1 d . . . . .
C2 C 0.4280(4) 0.5492(4) 0.1545(3) 0.0217(10) Uani 1 1 d . . . . .
H2 H 0.395444 0.564159 0.101248 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4785(4) 0.6357(4) 0.2063(3) 0.0236(11) Uani 1 1 d . . . . .
H3 H 0.481232 0.711540 0.188814 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5266(4) 0.6132(4) 0.2854(3) 0.0196(10) Uani 1 1 d . . . . .
C5 C 0.5290(3) 0.4980(4) 0.3035(3) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.5862(3) 0.4687(4) 0.3812(3) 0.0182(10) Uani 1 1 d . . . . .
C7 C 0.6272(4) 0.5544(4) 0.4397(3) 0.0177(10) Uani 1 1 d . . . . .
C8 C 0.6185(4) 0.6702(4) 0.4197(3) 0.0229(11) Uani 1 1 d . . . . .
H8 H 0.644943 0.728066 0.459802 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5738(4) 0.6992(4) 0.3456(3) 0.0220(10) Uani 1 1 d . . . . .
H9 H 0.573448 0.776843 0.333053 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6739(4) 0.5203(4) 0.5159(3) 0.0228(11) Uani 1 1 d . . . . .
H10 H 0.699039 0.575235 0.558467 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6833(4) 0.4077(4) 0.5291(3) 0.0208(10) Uani 1 1 d . . . . .
H11 H 0.714691 0.384042 0.580523 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6460(4) 0.3284(4) 0.4656(2) 0.0176(10) Uani 1 1 d . . . . .
C13 C 0.6469(4) 0.2017(4) 0.4686(2) 0.0192(10) Uani 1 1 d . . . . .
C14 C 0.3682(4) 0.3326(4) 0.1354(3) 0.0206(10) Uani 1 1 d . . . . .
C15 C 0.2158(4) 0.4328(4) 0.0648(2) 0.0189(10) Uani 1 1 d . . . . .
C16 C 0.2253(4) 0.4929(4) -0.0074(3) 0.0225(11) Uani 1 1 d . . . . .
C17 C 0.1636(4) 0.5871(4) -0.0165(3) 0.0271(11) Uani 1 1 d . . . . .
H17 H 0.168595 0.629640 -0.064776 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0952(4) 0.6195(4) 0.0438(3) 0.0307(12) Uani 1 1 d . . . . .
H18 H 0.055027 0.685029 0.037527 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0856(4) 0.5563(4) 0.1130(3) 0.0283(12) Uani 1 1 d . . . . .
H19 H 0.036492 0.578249 0.153110 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1447(4) 0.4621(4) 0.1262(3) 0.0221(11) Uani 1 1 d . . . . .
C21 C 0.1305(4) 0.3970(4) 0.2031(3) 0.0298(12) Uani 1 1 d . . . . .
H21A H 0.174265 0.329770 0.200548 0.036 Uiso 1 1 calc R U . . .
H21B H 0.046824 0.369812 0.205541 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1734(4) 0.4661(4) 0.2817(3) 0.0341(13) Uani 1 1 d . . . . .
H22A H 0.256961 0.491140 0.280795 0.051 Uiso 1 1 calc R U . . .
H22B H 0.160886 0.419157 0.329320 0.051 Uiso 1 1 calc R U . . .
H22C H 0.129783 0.532363 0.285224 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3008(4) 0.4625(4) -0.0741(3) 0.0274(11) Uani 1 1 d . . . . .
H23A H 0.349250 0.402921 -0.054608 0.033 Uiso 1 1 calc R U . . .
H23B H 0.354205 0.529975 -0.085729 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2283(4) 0.4205(5) -0.1531(3) 0.0382(13) Uani 1 1 d . . . . .
H24A H 0.280722 0.403092 -0.194910 0.057 Uiso 1 1 calc R U . . .
H24B H 0.180346 0.479289 -0.172690 0.057 Uiso 1 1 calc R U . . .
H24C H 0.177463 0.351981 -0.142331 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2358(4) 0.2285(4) 0.0316(3) 0.0269(11) Uani 1 1 d . . . . .
H25A H 0.301822 0.184402 0.021407 0.032 Uiso 1 1 calc R U . . .
H25B H 0.198186 0.246599 -0.022252 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1482(4) 0.1564(4) 0.0773(3) 0.0387(13) Uani 1 1 d . . . . .
H26A H 0.118519 0.088479 0.043929 0.058 Uiso 1 1 calc R U . . .
H26B H 0.083110 0.199815 0.088381 0.058 Uiso 1 1 calc R U . . .
H26C H 0.186182 0.134151 0.129295 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8301(4) 0.2138(4) 0.5620(3) 0.0205(10) Uani 1 1 d . . . . .
C28 C 0.8321(4) 0.2141(4) 0.6482(3) 0.0228(11) Uani 1 1 d . . . . .
C29 C 0.9363(4) 0.2548(4) 0.6926(3) 0.0279(11) Uani 1 1 d . . . . .
H29 H 0.941176 0.255104 0.750795 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0332(4) 0.2949(4) 0.6527(3) 0.0336(13) Uani 1 1 d . . . . .
H30 H 1.104327 0.321044 0.683813 0.040 Uiso 1 1 calc R U . . .
C31 C 1.0276(4) 0.2974(4) 0.5686(3) 0.0311(12) Uani 1 1 d . . . . .
H31 H 1.094248 0.327150 0.542394 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9255(4) 0.2570(4) 0.5211(3) 0.0250(11) Uani 1 1 d . . . . .
C33 C 0.9248(4) 0.2642(4) 0.4287(3) 0.0308(12) Uani 1 1 d . . . . .
H33A H 0.853684 0.219264 0.402843 0.037 Uiso 1 1 calc R U . . .
H33B H 0.993628 0.230551 0.410114 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9274(4) 0.3866(4) 0.4001(3) 0.0391(13) Uani 1 1 d . . . . .
H34A H 0.930346 0.387397 0.340445 0.059 Uiso 1 1 calc R U . . .
H34B H 0.996699 0.431816 0.426523 0.059 Uiso 1 1 calc R U . . .
H34C H 0.856814 0.418621 0.415208 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7223(4) 0.1769(4) 0.6897(3) 0.0288(11) Uani 1 1 d . . . . .
H35A H 0.687323 0.103427 0.664434 0.035 Uiso 1 1 calc R U . . .
H35B H 0.665455 0.232708 0.678168 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7384(4) 0.1641(4) 0.7818(3) 0.0371(13) Uani 1 1 d . . . . .
H36A H 0.794324 0.108992 0.794378 0.056 Uiso 1 1 calc R U . . .
H36B H 0.663091 0.137702 0.802406 0.056 Uiso 1 1 calc R U . . .
H36C H 0.768210 0.237436 0.808196 0.056 Uiso 1 1 calc R U . . .
C37 C 0.7219(4) 0.0296(4) 0.5146(3) 0.0285(12) Uani 1 1 d . . . . .
H37A H 0.639195 -0.003380 0.508099 0.034 Uiso 1 1 calc R U . . .
H37B H 0.756938 0.005109 0.567577 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7862(5) -0.0154(4) 0.4456(3) 0.0398(14) Uani 1 1 d . . . . .
H38A H 0.749141 0.004823 0.392750 0.060 Uiso 1 1 calc R U . . .
H38B H 0.783184 -0.098027 0.448113 0.060 Uiso 1 1 calc R U . . .
H38C H 0.867992 0.017765 0.451203 0.060 Uiso 1 1 calc R U . . .
N8 N 0.5442(5) 0.2565(5) -0.0139(3) 0.0589(15) Uani 1 1 d . . . . .
C39 C 0.6670(6) 0.0865(6) -0.0038(4) 0.078(2) Uani 1 1 d . . . . .
H39A H 0.641276 0.032891 -0.049584 0.116 Uiso 1 1 calc R U . . .
H39B H 0.656443 0.048818 0.048190 0.116 Uiso 1 1 calc R U . . .
H39C H 0.749883 0.113338 -0.006532 0.116 Uiso 1 1 calc R U . . .
C40 C 0.5980(5) 0.1824(6) -0.0088(3) 0.0480(16) Uani 1 1 d . . . . .
N9 N 0.0382(5) 0.1232(5) -0.1202(3) 0.0756(18) Uani 1 1 d . . . . .
C41 C 0.0529(7) -0.0065(6) -0.2459(4) 0.092(3) Uani 1 1 d . . . . .
H41A H 0.090866 0.036875 -0.288502 0.138 Uiso 1 1 calc R U . . .
H41B H -0.026672 -0.035995 -0.266647 0.138 Uiso 1 1 calc R U . . .
H41C H 0.097772 -0.069680 -0.230854 0.138 Uiso 1 1 calc R U . . .
C42 C 0.0483(5) 0.0664(6) -0.1744(4) 0.0516(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.410(3) . ?
Nd1 O2 2.493(3) . ?
Nd1 O3 2.533(3) . ?
Nd1 O4 2.560(3) . ?
Nd1 O6 2.522(3) . ?
Nd1 O7 2.575(3) . ?
Nd1 O9 2.533(3) . ?
Nd1 O10 2.524(3) . ?
Nd1 N1 2.640(4) . ?
Nd1 N2 2.643(3) . ?
Nd1 N6 2.962(4) . ?
Nd1 N7 2.954(4) . ?
O1 C14 1.252(5) . ?
O2 C13 1.247(5) . ?
O3 N5 1.254(5) . ?
O4 N5 1.269(5) . ?
O5 N5 1.224(5) . ?
O6 N6 1.268(5) . ?
O7 N6 1.267(5) . ?
O8 N6 1.219(5) . ?
O9 N7 1.265(5) . ?
O10 N7 1.278(4) . ?
O11 N7 1.222(5) . ?
N1 C1 1.331(5) . ?
N1 C5 1.352(5) . ?
N2 C6 1.355(5) . ?
N2 C12 1.341(5) . ?
N3 C14 1.327(5) . ?
N3 C15 1.456(5) . ?
N3 C25 1.490(5) . ?
N4 C13 1.332(5) . ?
N4 C27 1.462(5) . ?
N4 C37 1.483(5) . ?
C1 C2 1.404(6) . ?
C1 C14 1.511(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(6) . ?
C4 C5 1.410(6) . ?
C4 C9 1.437(6) . ?
C5 C6 1.452(6) . ?
C6 C7 1.401(6) . ?
C7 C8 1.432(6) . ?
C7 C10 1.405(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.345(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(6) . ?
C12 C13 1.508(6) . ?
C15 C16 1.399(6) . ?
C15 C20 1.405(6) . ?
C16 C17 1.392(6) . ?
C16 C23 1.508(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 C21 1.504(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.408(6) . ?
C27 C32 1.391(6) . ?
C28 C29 1.390(6) . ?
C28 C35 1.514(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(6) . ?
C32 C33 1.516(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.535(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N8 C40 1.130(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.456(9) . ?
N9 C42 1.123(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.448(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 164.92(9) . . ?
O1 Nd1 O3 89.42(10) . . ?
O1 Nd1 O4 75.95(10) . . ?
O1 Nd1 O6 69.30(10) . . ?
O1 Nd1 O7 111.07(10) . . ?
O1 Nd1 O9 77.98(10) . . ?
O1 Nd1 O10 120.11(10) . . ?
O1 Nd1 N1 61.49(10) . . ?
O1 Nd1 N2 122.91(10) . . ?
O1 Nd1 N6 91.80(11) . . ?
O1 Nd1 N7 98.24(10) . . ?
O2 Nd1 O3 78.19(10) . . ?
O2 Nd1 O4 89.41(10) . . ?
O2 Nd1 O6 115.32(10) . . ?
O2 Nd1 O7 67.78(9) . . ?
O2 Nd1 O9 116.82(10) . . ?
O2 Nd1 O10 74.29(9) . . ?
O2 Nd1 N1 120.25(10) . . ?
O2 Nd1 N2 60.87(10) . . ?
O2 Nd1 N6 90.68(10) . . ?
O2 Nd1 N7 96.80(10) . . ?
O3 Nd1 O4 49.86(10) . . ?
O3 Nd1 O7 115.40(10) . . ?
O3 Nd1 N1 69.05(10) . . ?
O3 Nd1 N2 69.97(11) . . ?
O3 Nd1 N6 133.81(11) . . ?
O3 Nd1 N7 149.08(10) . . ?
O4 Nd1 O7 75.91(10) . . ?
O4 Nd1 N1 104.05(11) . . ?
O4 Nd1 N2 117.63(10) . . ?
O4 Nd1 N6 85.85(11) . . ?
O4 Nd1 N7 160.98(10) . . ?
O6 Nd1 O3 139.91(11) . . ?
O6 Nd1 O4 91.16(11) . . ?
O6 Nd1 O7 50.01(10) . . ?
O6 Nd1 O9 76.43(11) . . ?
O6 Nd1 O10 70.55(10) . . ?
O6 Nd1 N1 122.11(10) . . ?
O6 Nd1 N2 150.10(11) . . ?
O6 Nd1 N6 25.14(10) . . ?
O6 Nd1 N7 69.92(11) . . ?
O7 Nd1 N1 171.93(10) . . ?
O7 Nd1 N2 125.97(10) . . ?
O7 Nd1 N6 25.22(10) . . ?
O7 Nd1 N7 89.78(11) . . ?
O9 Nd1 O3 133.48(10) . . ?
O9 Nd1 O4 153.71(10) . . ?
O9 Nd1 O7 110.91(10) . . ?
O9 Nd1 N1 65.56(10) . . ?
O9 Nd1 N2 79.86(10) . . ?
O9 Nd1 N6 91.65(11) . . ?
O9 Nd1 N7 25.18(10) . . ?
O10 Nd1 O3 146.71(10) . . ?
O10 Nd1 O4 146.15(10) . . ?
O10 Nd1 O7 70.50(10) . . ?
O10 Nd1 O9 50.52(10) . . ?
O10 Nd1 N1 109.80(10) . . ?
O10 Nd1 N2 80.37(10) . . ?
O10 Nd1 N6 65.35(10) . . ?
O10 Nd1 N7 25.46(9) . . ?
N1 Nd1 N2 61.42(10) . . ?
N1 Nd1 N6 147.09(11) . . ?
N1 Nd1 N7 88.36(11) . . ?
N2 Nd1 N6 140.79(11) . . ?
N2 Nd1 N7 80.88(10) . . ?
N7 Nd1 N6 76.14(11) . . ?
C14 O1 Nd1 127.9(3) . . ?
C13 O2 Nd1 121.2(3) . . ?
N5 O3 Nd1 97.6(3) . . ?
N5 O4 Nd1 95.9(2) . . ?
N6 O6 Nd1 97.3(2) . . ?
N6 O7 Nd1 94.7(2) . . ?
N7 O9 Nd1 96.4(2) . . ?
N7 O10 Nd1 96.4(2) . . ?
C1 N1 Nd1 119.8(3) . . ?
C1 N1 C5 117.9(4) . . ?
C5 N1 Nd1 121.6(3) . . ?
C6 N2 Nd1 121.7(3) . . ?
C12 N2 Nd1 120.1(3) . . ?
C12 N2 C6 118.2(4) . . ?
C14 N3 C15 123.6(4) . . ?
C14 N3 C25 118.2(4) . . ?
C15 N3 C25 117.1(3) . . ?
C13 N4 C27 126.7(4) . . ?
C13 N4 C37 118.0(4) . . ?
C27 N4 C37 114.7(3) . . ?
O3 N5 Nd1 57.7(2) . . ?
O3 N5 O4 116.7(4) . . ?
O4 N5 Nd1 59.0(2) . . ?
O5 N5 Nd1 179.1(3) . . ?
O5 N5 O3 121.7(4) . . ?
O5 N5 O4 121.7(4) . . ?
O6 N6 Nd1 57.6(2) . . ?
O7 N6 Nd1 60.0(2) . . ?
O7 N6 O6 116.4(4) . . ?
O8 N6 Nd1 168.4(3) . . ?
O8 N6 O6 121.9(4) . . ?
O8 N6 O7 121.6(4) . . ?
O9 N7 Nd1 58.5(2) . . ?
O9 N7 O10 116.2(4) . . ?
O10 N7 Nd1 58.1(2) . . ?
O11 N7 Nd1 172.7(3) . . ?
O11 N7 O9 122.4(4) . . ?
O11 N7 O10 121.4(4) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 C14 111.1(4) . . ?
C2 C1 C14 126.1(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 116.0(4) . . ?
C3 C4 C9 124.2(4) . . ?
C5 C4 C9 119.8(4) . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 119.0(4) . . ?
N2 C6 C5 117.3(4) . . ?
N2 C6 C7 123.2(4) . . ?
C7 C6 C5 119.5(4) . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 C10 117.0(4) . . ?
C10 C7 C8 123.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C7 C10 H10 120.0 . . ?
C11 C10 C7 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 122.4(4) . . ?
N2 C12 C13 110.7(4) . . ?
C11 C12 C13 126.8(4) . . ?
O2 C13 N4 121.4(4) . . ?
O2 C13 C12 117.1(4) . . ?
N4 C13 C12 121.6(4) . . ?
O1 C14 N3 120.8(4) . . ?
O1 C14 C1 116.9(4) . . ?
N3 C14 C1 122.3(4) . . ?
C16 C15 N3 118.6(4) . . ?
C16 C15 C20 122.7(4) . . ?
C20 C15 N3 118.7(4) . . ?
C15 C16 C23 123.5(4) . . ?
C17 C16 C15 117.7(4) . . ?
C17 C16 C23 118.8(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.5(4) . . ?
C20 C19 H19 118.7 . . ?
C15 C20 C21 123.7(4) . . ?
C19 C20 C15 116.6(4) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C20 C21 C22 113.7(4) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C16 C23 C24 112.2(4) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.0 . . ?
N3 C25 H25B 109.0 . . ?
N3 C25 C26 113.1(4) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N4 116.8(4) . . ?
C32 C27 N4 120.3(4) . . ?
C32 C27 C28 122.6(4) . . ?
C27 C28 C35 120.5(4) . . ?
C29 C28 C27 117.4(4) . . ?
C29 C28 C35 122.0(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 117.5(4) . . ?
C27 C32 C33 124.2(4) . . ?
C31 C32 C33 118.2(4) . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C34 112.3(4) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 108.3 . . ?
C28 C35 H35B 108.3 . . ?
C28 C35 C36 115.8(4) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.1 . . ?
N4 C37 H37B 109.1 . . ?
N4 C37 C38 112.5(4) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N8 C40 C39 179.1(7) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
N9 C42 C41 176.1(7) . . ?

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
Nd1 O1 C14 N3 -160.0(3) . . . . ?
Nd1 O1 C14 C1 18.3(5) . . . . ?
Nd1 O2 C13 N4 -139.7(3) . . . . ?
Nd1 O2 C13 C12 39.5(5) . . . . ?
Nd1 O3 N5 O4 0.6(4) . . . . ?
Nd1 O3 N5 O5 -179.4(4) . . . . ?
Nd1 O4 N5 O3 -0.6(4) . . . . ?
Nd1 O4 N5 O5 179.4(4) . . . . ?
Nd1 O6 N6 O7 12.7(4) . . . . ?
Nd1 O6 N6 O8 -166.3(4) . . . . ?
Nd1 O7 N6 O6 -12.3(4) . . . . ?
Nd1 O7 N6 O8 166.7(4) . . . . ?
Nd1 O9 N7 O10 -7.3(4) . . . . ?
Nd1 O9 N7 O11 171.5(4) . . . . ?
Nd1 O10 N7 O9 7.3(4) . . . . ?
Nd1 O10 N7 O11 -171.5(4) . . . . ?
Nd1 N1 C1 C2 -165.3(3) . . . . ?
Nd1 N1 C1 C14 12.4(4) . . . . ?
Nd1 N1 C5 C4 171.7(3) . . . . ?
Nd1 N1 C5 C6 -9.7(5) . . . . ?
Nd1 N2 C6 C5 -1.2(5) . . . . ?
Nd1 N2 C6 C7 178.2(3) . . . . ?
Nd1 N2 C12 C11 -174.5(3) . . . . ?
Nd1 N2 C12 C13 1.6(4) . . . . ?
N1 C1 C2 C3 -6.0(6) . . . . ?
N1 C1 C14 O1 -18.9(5) . . . . ?
N1 C1 C14 N3 159.4(4) . . . . ?
N1 C5 C6 N2 7.0(6) . . . . ?
N1 C5 C6 C7 -172.4(4) . . . . ?
N2 C6 C7 C8 176.7(4) . . . . ?
N2 C6 C7 C10 -3.9(6) . . . . ?
N2 C12 C13 O2 -25.4(5) . . . . ?
N2 C12 C13 N4 153.9(4) . . . . ?
N3 C15 C16 C17 -178.1(4) . . . . ?
N3 C15 C16 C23 0.3(6) . . . . ?
N3 C15 C20 C19 178.3(4) . . . . ?
N3 C15 C20 C21 -1.9(6) . . . . ?
N4 C27 C28 C29 170.7(4) . . . . ?
N4 C27 C28 C35 -12.4(6) . . . . ?
N4 C27 C32 C31 -170.9(4) . . . . ?
N4 C27 C32 C33 10.0(7) . . . . ?
C1 N1 C5 C4 0.9(6) . . . . ?
C1 N1 C5 C6 179.6(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C1 C14 O1 158.7(4) . . . . ?
C2 C1 C14 N3 -23.0(6) . . . . ?
C2 C3 C4 C5 5.9(6) . . . . ?
C2 C3 C4 C9 -175.5(4) . . . . ?
C3 C4 C5 N1 -6.5(6) . . . . ?
C3 C4 C5 C6 174.8(4) . . . . ?
C3 C4 C9 C8 -179.7(4) . . . . ?
C4 C5 C6 N2 -174.2(4) . . . . ?
C4 C5 C6 C7 6.4(6) . . . . ?
C5 N1 C1 C2 5.6(6) . . . . ?
C5 N1 C1 C14 -176.7(3) . . . . ?
C5 C4 C9 C8 -1.1(6) . . . . ?
C5 C6 C7 C8 -3.9(6) . . . . ?
C5 C6 C7 C10 175.4(4) . . . . ?
C6 N2 C12 C11 2.7(6) . . . . ?
C6 N2 C12 C13 178.8(3) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C6 C7 C10 C11 3.3(6) . . . . ?
C7 C8 C9 C4 3.8(7) . . . . ?
C7 C10 C11 C12 0.1(6) . . . . ?
C8 C7 C10 C11 -177.5(4) . . . . ?
C9 C4 C5 N1 174.8(4) . . . . ?
C9 C4 C5 C6 -3.9(6) . . . . ?
C10 C7 C8 C9 179.5(4) . . . . ?
C10 C11 C12 N2 -3.3(6) . . . . ?
C10 C11 C12 C13 -178.7(4) . . . . ?
C11 C12 C13 O2 150.5(4) . . . . ?
C11 C12 C13 N4 -30.2(6) . . . . ?
C12 N2 C6 C5 -178.3(4) . . . . ?
C12 N2 C6 C7 1.0(6) . . . . ?
C13 N4 C27 C28 113.2(5) . . . . ?
C13 N4 C27 C32 -72.9(6) . . . . ?
C13 N4 C37 C38 85.2(5) . . . . ?
C14 N3 C15 C16 114.7(5) . . . . ?
C14 N3 C15 C20 -65.1(5) . . . . ?
C14 N3 C25 C26 81.3(5) . . . . ?
C14 C1 C2 C3 176.6(4) . . . . ?
C15 N3 C14 O1 162.5(4) . . . . ?
C15 N3 C14 C1 -15.7(6) . . . . ?
C15 N3 C25 C26 -86.9(5) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C15 C16 C23 C24 112.8(5) . . . . ?
C15 C20 C21 C22 117.7(5) . . . . ?
C16 C15 C20 C19 -1.5(6) . . . . ?
C16 C15 C20 C21 178.3(4) . . . . ?
C16 C17 C18 C19 -1.6(7) . . . . ?
C17 C16 C23 C24 -68.8(5) . . . . ?
C17 C18 C19 C20 1.8(7) . . . . ?
C18 C19 C20 C15 -0.3(6) . . . . ?
C18 C19 C20 C21 179.9(4) . . . . ?
C19 C20 C21 C22 -62.5(5) . . . . ?
C20 C15 C16 C17 1.7(6) . . . . ?
C20 C15 C16 C23 -179.8(4) . . . . ?
C23 C16 C17 C18 -178.7(4) . . . . ?
C25 N3 C14 O1 -4.8(6) . . . . ?
C25 N3 C14 C1 177.0(4) . . . . ?
C25 N3 C15 C16 -77.8(5) . . . . ?
C25 N3 C15 C20 102.3(4) . . . . ?
C27 N4 C13 O2 170.4(4) . . . . ?
C27 N4 C13 C12 -8.8(6) . . . . ?
C27 N4 C37 C38 -86.3(5) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C27 C28 C35 C36 171.3(4) . . . . ?
C27 C32 C33 C34 109.2(5) . . . . ?
C28 C27 C32 C31 2.7(7) . . . . ?
C28 C27 C32 C33 -176.5(4) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C28 C35 C36 -12.0(6) . . . . ?
C29 C30 C31 C32 -1.7(7) . . . . ?
C30 C31 C32 C27 -0.2(7) . . . . ?
C30 C31 C32 C33 179.0(4) . . . . ?
C31 C32 C33 C34 -70.0(5) . . . . ?
C32 C27 C28 C29 -3.0(7) . . . . ?
C32 C27 C28 C35 173.8(4) . . . . ?
C35 C28 C29 C30 -175.8(4) . . . . ?
C37 N4 C13 O2 0.1(6) . . . . ?
C37 N4 C13 C12 -179.1(4) . . . . ?
C37 N4 C27 C28 -76.2(5) . . . . ?
C37 N4 C27 C32 97.7(5) . . . . ?

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

data_zrv165
_database_code_depnum_ccdc_archive 'CCDC 2391958'
loop_
_audit_author_name
_audit_author_address
'Viktor Tafeenko'
;Moscow State University, Russia
Russia
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 N4 O2'
_chemical_formula_sum            'C34 H34 N4 O2'
_chemical_formula_weight         530.65

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        I2/c
_space_group_name_Hall           I2/c

_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+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.8268(3)
_cell_length_b                   14.1752(3)
_cell_length_c                   27.6844(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.316(3)
_cell_angle_gamma                90
_cell_volume                     5783.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8068
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      66.19
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.621

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            20234
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         5.192
_diffrn_reflns_theta_max         66.532
_diffrn_reflns_theta_full        66.532
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5072
_reflns_number_gt                2412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'

_computing_structure_solution    'SHELXT (Sheldrick, 2016)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
Brandenburg, K. DIAMOND, Release 2.1d; 
Crystal Impact GbR: Bonn, Germany, 2000.'
;
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5072
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002

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
O1 O 0.27010(9) 0.73182(11) 0.14096(6) 0.0819(5) Uani 1 1 d . . . . .
O2 O 0.24539(10) 0.23055(11) 0.11424(8) 0.0983(6) Uani 1 1 d . . . . .
N1 N 0.16615(9) 0.53526(12) 0.17662(6) 0.0498(4) Uani 1 1 d . . . . .
N2 N 0.15823(9) 0.34092(13) 0.17804(7) 0.0570(5) Uani 1 1 d . . . . .
N3 N 0.16675(10) 0.65327(12) 0.08978(7) 0.0616(5) Uani 1 1 d . . . . .
N4 N 0.13913(11) 0.11857(14) 0.11954(9) 0.0917(8) Uani 1 1 d . . . . .
C2 C 0.17256(11) 0.62867(17) 0.17730(8) 0.0528(5) Uani 1 1 d . . . . .
C3 C 0.15704(14) 0.68403(18) 0.21736(10) 0.0701(7) Uani 1 1 d . . . . .
H3 H 0.164481 0.749141 0.216559 0.084 Uiso 1 1 calc R U . . .
C4 C 0.13104(14) 0.6414(2) 0.25729(10) 0.0746(7) Uani 1 1 d . . . . .
H4 H 0.118545 0.677188 0.283907 0.090 Uiso 1 1 calc R U . . .
C5 C 0.12307(12) 0.54328(19) 0.25828(8) 0.0618(6) Uani 1 1 d . . . . .
C6 C 0.09916(15) 0.4943(3) 0.29963(9) 0.0811(8) Uani 1 1 d . . . . .
H6 H 0.084019 0.528582 0.326238 0.097 Uiso 1 1 calc R U . . .
C7 C 0.09783(15) 0.4008(3) 0.30133(10) 0.0828(8) Uani 1 1 d . . . . .
H7 H 0.082839 0.370647 0.329199 0.099 Uiso 1 1 calc R U . . .
C8 C 0.11913(12) 0.3458(2) 0.26090(10) 0.0686(7) Uani 1 1 d . . . . .
C9 C 0.12053(15) 0.2476(2) 0.26168(12) 0.0863(8) Uani 1 1 d . . . . .
H9 H 0.108672 0.215685 0.289655 0.104 Uiso 1 1 calc R U . . .
C10 C 0.13892(14) 0.19812(19) 0.22223(13) 0.0822(8) Uani 1 1 d . . . . .
H10 H 0.139885 0.132532 0.222869 0.099 Uiso 1 1 calc R U . . .
C11 C 0.15662(12) 0.24739(18) 0.18007(10) 0.0647(7) Uani 1 1 d . . . . .
C12 C 0.13996(11) 0.39000(17) 0.21789(9) 0.0544(5) Uani 1 1 d . . . . .
C13 C 0.14322(11) 0.49206(16) 0.21690(8) 0.0514(5) Uani 1 1 d . . . . .
C14 C 0.18340(14) 0.19948(17) 0.13517(11) 0.0764(8) Uani 1 1 d . . . . .
C15 C 0.1709(2) 0.0685(3) 0.0778(2) 0.164(2) Uani 1 1 d . . . . .
H15A H 0.231067 0.091489 0.073336 0.196 Uiso 1 1 calc R U . . .
H15B H 0.176442 0.001983 0.085768 0.196 Uiso 1 1 calc R U . . .
C16 C 0.1144(4) 0.0778(4) 0.0325(2) 0.239(3) Uani 1 1 d . . . . .
H16A H 0.055034 0.053367 0.035906 0.359 Uiso 1 1 calc R U . . .
H16B H 0.140586 0.043061 0.007708 0.359 Uiso 1 1 calc R U . . .
H16C H 0.109715 0.143168 0.023473 0.359 Uiso 1 1 calc R U . . .
C17 C 0.05785(12) 0.08216(16) 0.13698(10) 0.0748(7) Uani 1 1 d . . . . .
C18 C 0.06293(15) -0.00035(19) 0.16330(12) 0.0961(9) Uani 1 1 d . . . . .
C19 C -0.0172(2) -0.0379(2) 0.17699(14) 0.1141(11) Uani 1 1 d . . . . .
H19 H -0.015922 -0.093632 0.194775 0.137 Uiso 1 1 calc R U . . .
C20 C -0.09853(18) 0.0076(3) 0.16416(14) 0.1103(11) Uani 1 1 d . . . . .
H20 H -0.151888 -0.018164 0.173178 0.132 Uiso 1 1 calc R U . . .
C21 C -0.10183(15) 0.0897(2) 0.13850(12) 0.0925(9) Uani 1 1 d . . . . .
H21 H -0.157351 0.119580 0.130731 0.111 Uiso 1 1 calc R U . . .
C22 C -0.02438(12) 0.12926(17) 0.12381(9) 0.0696(7) Uani 1 1 d . . . . .
C23 C -0.02998(16) 0.2201(2) 0.09617(10) 0.0937(9) Uani 1 1 d . . . . .
H23A H -0.092332 0.238956 0.089679 0.140 Uiso 1 1 calc R U . . .
H23B H -0.004587 0.211756 0.066022 0.140 Uiso 1 1 calc R U . . .
H23C H 0.003376 0.267980 0.115070 0.140 Uiso 1 1 calc R U . . .
C24 C 0.15275(18) -0.0490(2) 0.17972(18) 0.1582(18) Uani 1 1 d . . . . .
H24A H 0.166604 -0.093219 0.155335 0.237 Uiso 1 1 calc R U . . .
H24B H 0.148111 -0.081734 0.209699 0.237 Uiso 1 1 calc R U . . .
H24C H 0.200105 -0.002642 0.184468 0.237 Uiso 1 1 calc R U . . .
C25 C 0.20674(13) 0.67589(15) 0.13443(9) 0.0578(6) Uani 1 1 d . . . . .
C26 C 0.20763(16) 0.6887(2) 0.04687(10) 0.0905(8) Uani 1 1 d . . . . .
H26A H 0.272894 0.692272 0.054889 0.109 Uiso 1 1 calc R U . . .
H26B H 0.195600 0.643596 0.020600 0.109 Uiso 1 1 calc R U . . .
C27 C 0.1741(2) 0.7818(3) 0.02963(13) 0.1346(12) Uani 1 1 d . . . . .
H27A H 0.109198 0.779936 0.022906 0.202 Uiso 1 1 calc R U . . .
H27B H 0.200275 0.798036 0.000520 0.202 Uiso 1 1 calc R U . . .
H27C H 0.190910 0.828300 0.054204 0.202 Uiso 1 1 calc R U . . .
C28 C 0.08332(12) 0.60049(18) 0.08162(8) 0.0595(6) Uani 1 1 d . . . . .
C29 C 0.08674(15) 0.50770(19) 0.06676(8) 0.0668(6) Uani 1 1 d . . . . .
C30 C 0.0052(2) 0.4598(2) 0.05750(9) 0.0959(9) Uani 1 1 d . . . . .
H30 H 0.005026 0.397715 0.046648 0.115 Uiso 1 1 calc R U . . .
C31 C -0.0757(2) 0.5034(4) 0.06424(11) 0.1155(13) Uani 1 1 d . . . . .
H31 H -0.129840 0.470060 0.058353 0.139 Uiso 1 1 calc R U . . .
C32 C -0.07721(17) 0.5941(3) 0.07932(10) 0.1060(11) Uani 1 1 d . . . . .
H32 H -0.132484 0.622046 0.083669 0.127 Uiso 1 1 calc R U . . .
C33 C 0.00156(14) 0.6460(2) 0.08837(9) 0.0762(7) Uani 1 1 d . . . . .
C34 C -0.00286(18) 0.7460(2) 0.10606(12) 0.1117(11) Uani 1 1 d . . . . .
H34A H -0.062191 0.771284 0.096456 0.167 Uiso 1 1 calc R U . . .
H34B H 0.041721 0.783376 0.092157 0.167 Uiso 1 1 calc R U . . .
H34C H 0.009078 0.747186 0.140843 0.167 Uiso 1 1 calc R U . . .
C35 C 0.17484(18) 0.45823(18) 0.06221(10) 0.0923(8) Uani 1 1 d . . . . .
H35A H 0.198635 0.478684 0.033078 0.138 Uiso 1 1 calc R U . . .
H35B H 0.164846 0.391330 0.060793 0.138 Uiso 1 1 calc R U . . .
H35C H 0.217415 0.473026 0.089846 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.227(2) . ?
O2 C14 1.221(3) . ?
N1 C2 1.327(2) . ?
N1 C13 1.348(3) . ?
N2 C11 1.327(3) . ?
N2 C12 1.356(3) . ?
N3 C25 1.350(3) . ?
N3 C28 1.442(2) . ?
N3 C26 1.480(3) . ?
N4 C14 1.368(3) . ?
N4 C17 1.442(3) . ?
N4 C15 1.477(5) . ?
C2 C3 1.398(3) . ?
C2 C25 1.499(3) . ?
C3 C4 1.353(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9300 . ?
C5 C13 1.416(3) . ?
C5 C6 1.417(3) . ?
C6 C7 1.327(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.427(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 C12 1.409(3) . ?
C9 C10 1.351(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(3) . ?
C10 H10 0.9300 . ?
C11 C14 1.507(3) . ?
C12 C13 1.448(3) . ?
C15 C16 1.436(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.376(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.392(3) . ?
C18 C24 1.524(4) . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.496(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.472(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.381(3) . ?
C28 C33 1.404(3) . ?
C29 C30 1.385(3) . ?
C29 C35 1.500(3) . ?
C30 C31 1.381(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.352(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.504(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C13 117.74(19) . . ?
C11 N2 C12 118.1(2) . . ?
C25 N3 C28 123.33(18) . . ?
C25 N3 C26 118.51(18) . . ?
C28 N3 C26 118.07(18) . . ?
C14 N4 C17 125.7(2) . . ?
C14 N4 C15 117.9(2) . . ?
C17 N4 C15 116.1(2) . . ?
N1 C2 C3 123.6(2) . . ?
N1 C2 C25 117.7(2) . . ?
C3 C2 C25 118.5(2) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C13 118.0(2) . . ?
C4 C5 C6 122.2(3) . . ?
C13 C5 C6 119.8(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C12 116.9(3) . . ?
C9 C8 C7 122.5(3) . . ?
C12 C8 C7 120.5(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 122.4(3) . . ?
N2 C11 C14 114.0(2) . . ?
C10 C11 C14 123.3(3) . . ?
N2 C12 C8 122.8(2) . . ?
N2 C12 C13 119.1(2) . . ?
C8 C12 C13 118.1(2) . . ?
N1 C13 C5 122.1(2) . . ?
N1 C13 C12 118.8(2) . . ?
C5 C13 C12 119.1(2) . . ?
O2 C14 N4 120.8(3) . . ?
O2 C14 C11 120.6(2) . . ?
N4 C14 C11 118.6(2) . . ?
C16 C15 N4 115.7(4) . . ?
C16 C15 H15A 108.4 . . ?
N4 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N4 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.5(2) . . ?
C18 C17 N4 118.86(19) . . ?
C22 C17 N4 118.5(2) . . ?
C17 C18 C19 118.1(2) . . ?
C17 C18 C24 122.5(2) . . ?
C19 C18 C24 119.3(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.2(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 117.2(3) . . ?
C21 C22 C23 120.0(2) . . ?
C17 C22 C23 122.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N3 122.7(2) . . ?
O1 C25 C2 119.5(2) . . ?
N3 C25 C2 117.81(18) . . ?
C27 C26 N3 114.3(2) . . ?
C27 C26 H26A 108.7 . . ?
N3 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
N3 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 122.5(2) . . ?
C29 C28 N3 118.81(19) . . ?
C33 C28 N3 118.6(2) . . ?
C28 C29 C30 117.5(2) . . ?
C28 C29 C35 122.1(2) . . ?
C30 C29 C35 120.4(3) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 117.2(3) . . ?
C32 C33 C34 119.7(3) . . ?
C28 C33 C34 123.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C13 N1 C2 C3 0.1(2) . . . . ?
C13 N1 C2 C25 174.20(15) . . . . ?
N1 C2 C3 C4 -2.3(3) . . . . ?
C25 C2 C3 C4 -176.36(18) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C3 C4 C5 C13 0.2(3) . . . . ?
C3 C4 C5 C6 177.80(19) . . . . ?
C4 C5 C6 C7 -175.3(2) . . . . ?
C13 C5 C6 C7 2.2(3) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C7 C8 C9 178.5(2) . . . . ?
C6 C7 C8 C12 -1.5(3) . . . . ?
C12 C8 C9 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C12 N2 C11 C10 -1.6(2) . . . . ?
C12 N2 C11 C14 -176.44(15) . . . . ?
C9 C10 C11 N2 1.8(3) . . . . ?
C9 C10 C11 C14 176.17(19) . . . . ?
C11 N2 C12 C8 -0.3(2) . . . . ?
C11 N2 C12 C13 178.69(15) . . . . ?
C9 C8 C12 N2 1.9(3) . . . . ?
C7 C8 C12 N2 -178.17(17) . . . . ?
C9 C8 C12 C13 -177.13(17) . . . . ?
C7 C8 C12 C13 2.8(3) . . . . ?
C2 N1 C13 C5 2.3(2) . . . . ?
C2 N1 C13 C12 -177.12(14) . . . . ?
C4 C5 C13 N1 -2.5(3) . . . . ?
C6 C5 C13 N1 179.87(16) . . . . ?
C4 C5 C13 C12 176.91(16) . . . . ?
C6 C5 C13 C12 -0.7(3) . . . . ?
N2 C12 C13 N1 -1.3(2) . . . . ?
C8 C12 C13 N1 177.72(15) . . . . ?
N2 C12 C13 C5 179.24(15) . . . . ?
C8 C12 C13 C5 -1.7(2) . . . . ?
C17 N4 C14 O2 -171.2(2) . . . . ?
C15 N4 C14 O2 2.1(4) . . . . ?
C17 N4 C14 C11 11.3(4) . . . . ?
C15 N4 C14 C11 -175.4(3) . . . . ?
N2 C11 C14 O2 39.6(3) . . . . ?
C10 C11 C14 O2 -135.2(2) . . . . ?
N2 C11 C14 N4 -142.88(19) . . . . ?
C10 C11 C14 N4 42.3(3) . . . . ?
C14 N4 C15 C16 -105.3(4) . . . . ?
C17 N4 C15 C16 68.6(5) . . . . ?
C14 N4 C17 C18 -112.1(3) . . . . ?
C15 N4 C17 C18 74.5(4) . . . . ?
C14 N4 C17 C22 71.8(3) . . . . ?
C15 N4 C17 C22 -101.6(4) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
N4 C17 C18 C19 -175.7(3) . . . . ?
C22 C17 C18 C24 -176.9(3) . . . . ?
N4 C17 C18 C24 7.1(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C24 C18 C19 C20 177.2(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C21 C22 C17 -0.8(4) . . . . ?
C20 C21 C22 C23 -179.3(3) . . . . ?
C18 C17 C22 C21 0.2(4) . . . . ?
N4 C17 C22 C21 176.1(2) . . . . ?
C18 C17 C22 C23 178.6(2) . . . . ?
N4 C17 C22 C23 -5.5(3) . . . . ?
C28 N3 C25 O1 -169.3(2) . . . . ?
C26 N3 C25 O1 7.2(3) . . . . ?
C28 N3 C25 C2 11.9(3) . . . . ?
C26 N3 C25 C2 -171.6(2) . . . . ?
N1 C2 C25 O1 -127.6(2) . . . . ?
C3 C2 C25 O1 46.8(3) . . . . ?
N1 C2 C25 N3 51.3(2) . . . . ?
C3 C2 C25 N3 -134.34(19) . . . . ?
C25 N3 C26 C27 -89.0(3) . . . . ?
C28 N3 C26 C27 87.7(3) . . . . ?
C25 N3 C28 C29 -106.5(2) . . . . ?
C26 N3 C28 C29 77.0(3) . . . . ?
C25 N3 C28 C33 74.5(3) . . . . ?
C26 N3 C28 C33 -102.0(2) . . . . ?
C33 C28 C29 C30 1.3(3) . . . . ?
N3 C28 C29 C30 -177.70(19) . . . . ?
C33 C28 C29 C35 -176.7(2) . . . . ?
N3 C28 C29 C35 4.4(3) . . . . ?
C28 C29 C30 C31 -1.6(3) . . . . ?
C35 C29 C30 C31 176.4(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C32 C33 C28 -0.5(4) . . . . ?
C31 C32 C33 C34 -178.8(3) . . . . ?
C29 C28 C33 C32 -0.2(3) . . . . ?
N3 C28 C33 C32 178.7(2) . . . . ?
C29 C28 C33 C34 178.0(2) . . . . ?
N3 C28 C33 C34 -3.0(3) . . . . ?

_refine_diff_density_max         0.154
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_2097eu
_database_code_depnum_ccdc_archive 'CCDC 2394081'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 Eu N7 O11, C0.9 H0.9 Cl2.7'
_chemical_formula_sum            'C34.90 H34.90 Cl2.70 Eu N7 O11'
_chemical_formula_weight         976.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2958(7)
_cell_length_b                   16.6797(10)
_cell_length_c                   17.8009(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.562(2)
_cell_angle_gamma                90
_cell_volume                     3903.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.375
_cell_measurement_theta_min      2.314
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7724.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1961
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6078
_reflns_number_total             7669
_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       'APEX3 v.2017.3_0 (Bruker AXS, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.045
_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)+(0.0258P)²+7.4279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C35 = Cl2-C35 = Cl4-C35
 1.78 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.9) Cl2(0.9) Cl3(0.8) C8(0.8) H8(0.8) Cl4(0.1) C35(0.1)
 H35(0.1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C36(H36), C9(H9), C18(H18), C19(H19),
 C20(H20), C29(H29), C30(H30), C31(H31)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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
Eu1 Eu 0.45970(2) 0.39154(2) 0.76595(2) 0.02090(7) Uani 1 1 d . . . . .
O1 O 0.4335(2) 0.51028(17) 0.83877(15) 0.0244(6) Uani 1 1 d . . . . .
O2 O 0.4056(2) 0.26197(17) 0.71369(16) 0.0278(7) Uani 1 1 d . . . . .
O3 O 0.6246(2) 0.46231(19) 0.80711(16) 0.0313(7) Uani 1 1 d . . . . .
O12 O 0.6067(2) 0.4170(2) 0.69243(17) 0.0376(8) Uani 1 1 d . . . . .
O5 O 0.7452(2) 0.4812(2) 0.7387(2) 0.0443(9) Uani 1 1 d . . . . .
O6 O 0.6036(2) 0.2913(2) 0.7953(2) 0.0404(8) Uani 1 1 d . . . . .
O7 O 0.5374(3) 0.3376(2) 0.88983(18) 0.0474(9) Uani 1 1 d . . . . .
O8 O 0.6688(3) 0.2591(3) 0.9107(2) 0.0701(13) Uani 1 1 d . . . . .
O9 O 0.3246(2) 0.35046(19) 0.83964(17) 0.0333(7) Uani 1 1 d . . . . .
O10 O 0.2724(2) 0.41443(18) 0.73579(16) 0.0308(7) Uani 1 1 d . . . . .
O11 O 0.1636(3) 0.3774(3) 0.8090(2) 0.0668(13) Uani 1 1 d . . . . .
N1 N 0.4252(2) 0.5238(2) 0.69275(18) 0.0228(8) Uani 1 1 d . . . . .
N2 N 0.4072(2) 0.3806(2) 0.62098(18) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.4866(3) 0.6378(2) 0.86240(19) 0.0265(8) Uani 1 1 d . . . . .
N8 N 0.4171(3) 0.1661(2) 0.6268(2) 0.0287(8) Uani 1 1 d . . . . .
N5 N 0.6614(3) 0.4542(2) 0.7454(2) 0.0312(9) Uani 1 1 d . . . . .
N6 N 0.6047(3) 0.2948(3) 0.8668(3) 0.0446(11) Uani 1 1 d . . . . .
N7 N 0.2510(3) 0.3807(2) 0.7955(2) 0.0337(9) Uani 1 1 d . . . . .
C1 C 0.4257(3) 0.5929(3) 0.7307(2) 0.0264(10) Uani 1 1 d . . . . .
C2 C 0.3985(4) 0.6658(3) 0.6942(3) 0.0385(12) Uani 1 1 d . . . . .
H2 H 0.397561 0.714000 0.722400 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3734(4) 0.6658(3) 0.6164(3) 0.0484(14) Uani 1 1 d . . . . .
H3 H 0.357239 0.714900 0.590377 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3712(4) 0.5944(3) 0.5752(3) 0.0392(12) Uani 1 1 d . . . . .
C5 C 0.3374(5) 0.5884(3) 0.4946(3) 0.0550(16) Uani 1 1 d . . . . .
H5 H 0.322098 0.636026 0.465855 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3272(4) 0.5175(3) 0.4592(3) 0.0462(14) Uani 1 1 d . . . . .
H6 H 0.303237 0.515672 0.406228 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3516(3) 0.4444(3) 0.4996(2) 0.0311(10) Uani 1 1 d . . . . .
C36 C 0.3374(3) 0.3686(3) 0.4666(2) 0.0326(11) Uani 1 1 d . . . . .
H36 H 0.313560 0.363924 0.413737 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3577(3) 0.3011(3) 0.5096(2) 0.0299(10) Uani 1 1 d . . . . .
H9 H 0.348225 0.249549 0.487102 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3927(3) 0.3090(3) 0.5874(2) 0.0227(9) Uani 1 1 d . . . . .
C11 C 0.3879(3) 0.4474(3) 0.5784(2) 0.0256(9) Uani 1 1 d . . . . .
C12 C 0.3973(3) 0.5240(3) 0.6165(2) 0.0296(10) Uani 1 1 d . . . . .
C13 C 0.4499(3) 0.5790(3) 0.8150(2) 0.0232(9) Uani 1 1 d . . . . .
C14 C 0.5072(3) 0.6193(3) 0.9447(2) 0.0311(10) Uani 1 1 d . . . . .
H14A H 0.491186 0.667098 0.973811 0.037 Uiso 1 1 calc R U . . .
H14B H 0.461877 0.575280 0.956068 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6143(4) 0.5957(4) 0.9701(3) 0.0628(18) Uani 1 1 d . . . . .
H15A H 0.630970 0.548906 0.940974 0.094 Uiso 1 1 calc R U . . .
H15B H 0.623496 0.582229 1.024267 0.094 Uiso 1 1 calc R U . . .
H15C H 0.659397 0.640279 0.961771 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5200(3) 0.7166(3) 0.8417(2) 0.0263(10) Uani 1 1 d . . . . .
C17 C 0.6078(3) 0.7244(3) 0.8071(3) 0.0329(11) Uani 1 1 d . . . . .
C18 C 0.6417(4) 0.8024(3) 0.7961(3) 0.0432(13) Uani 1 1 d . . . . .
H18 H 0.701411 0.810189 0.773578 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5898(4) 0.8677(3) 0.8174(3) 0.0481(14) Uani 1 1 d . . . . .
H19 H 0.615219 0.920123 0.811126 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5016(4) 0.8580(3) 0.8478(3) 0.0421(12) Uani 1 1 d . . . . .
H20 H 0.465454 0.904051 0.860379 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4643(3) 0.7826(3) 0.8604(3) 0.0314(10) Uani 1 1 d . . . . .
C22 C 0.3640(4) 0.7739(3) 0.8900(3) 0.0419(12) Uani 1 1 d . . . . .
H22A H 0.326122 0.728660 0.864647 0.063 Uiso 1 1 calc R U . . .
H22B H 0.324264 0.823201 0.879702 0.063 Uiso 1 1 calc R U . . .
H22C H 0.376765 0.764239 0.944923 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6640(4) 0.6538(3) 0.7809(3) 0.0384(12) Uani 1 1 d . . . . .
H23A H 0.674779 0.613499 0.821342 0.058 Uiso 1 1 calc R U . . .
H23B H 0.729853 0.671576 0.768591 0.058 Uiso 1 1 calc R U . . .
H23C H 0.623790 0.630311 0.735573 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4076(3) 0.2425(3) 0.6460(2) 0.0249(9) Uani 1 1 d . . . . .
C25 C 0.4189(4) 0.1039(3) 0.6873(3) 0.0399(12) Uani 1 1 d . . . . .
H25A H 0.390803 0.053262 0.663873 0.048 Uiso 1 1 calc R U . . .
H25B H 0.374297 0.121455 0.724008 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5236(4) 0.0882(3) 0.7293(3) 0.0557(15) Uani 1 1 d . . . . .
H26A H 0.567767 0.069208 0.693574 0.083 Uiso 1 1 calc R U . . .
H26B H 0.519920 0.047331 0.768336 0.083 Uiso 1 1 calc R U . . .
H26C H 0.551547 0.137866 0.753414 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4407(3) 0.1393(3) 0.5541(2) 0.0290(10) Uani 1 1 d . . . . .
C28 C 0.5361(4) 0.1574(3) 0.5347(3) 0.0351(11) Uani 1 1 d . . . . .
C29 C 0.5565(4) 0.1319(3) 0.4640(3) 0.0442(13) Uani 1 1 d . . . . .
H29 H 0.621076 0.142911 0.449539 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4854(5) 0.0915(3) 0.4153(3) 0.0496(15) Uani 1 1 d . . . . .
H30 H 0.500738 0.075375 0.367086 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3911(4) 0.0736(3) 0.4350(3) 0.0472(14) Uani 1 1 d . . . . .
H31 H 0.342306 0.045292 0.400457 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3678(4) 0.0972(3) 0.5057(3) 0.0358(11) Uani 1 1 d . . . . .
C33 C 0.2642(4) 0.0790(3) 0.5264(3) 0.0532(15) Uani 1 1 d . . . . .
H33A H 0.266277 0.027421 0.553042 0.080 Uiso 1 1 calc R U . . .
H33B H 0.214184 0.076270 0.480116 0.080 Uiso 1 1 calc R U . . .
H33C H 0.244792 0.121378 0.559577 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6148(4) 0.2045(4) 0.5869(3) 0.0520(15) Uani 1 1 d . . . . .
H34A H 0.593980 0.260807 0.587466 0.078 Uiso 1 1 calc R U . . .
H34B H 0.680625 0.200695 0.568565 0.078 Uiso 1 1 calc R U . . .
H34C H 0.620955 0.182476 0.638405 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.35077(13) 0.03472(11) 0.87730(11) 0.0656(5) Uani 0.9 1 d D . P . .
Cl2 Cl 0.55341(15) 0.07814(14) 0.94706(12) 0.0845(6) Uani 0.9 1 d D . P . .
Cl3 Cl 0.3962(2) 0.19452(13) 0.92874(15) 0.0854(7) Uani 0.8 1 d . . P A 1
C8 C 0.4235(6) 0.0963(5) 0.9476(5) 0.060(2) Uani 0.8 1 d . . P A 1
H8 H 0.405929 0.082538 0.998693 0.072 Uiso 0.8 1 calc R U P A 1
Cl4 Cl 0.3702(19) 0.1731(16) 0.9814(15) 0.109(7) Uiso 0.1 1 d D . P A 2
C35 C 0.4296(15) 0.1218(14) 0.911(2) 0.050(17) Uiso 0.1 1 d D . P A 2
H35 H 0.435888 0.158572 0.867231 0.060 Uiso 0.1 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.420(3) . ?
Eu1 O2 2.419(3) . ?
Eu1 O3 2.502(3) . ?
Eu1 O12 2.545(3) . ?
Eu1 O6 2.536(3) . ?
Eu1 O7 2.462(3) . ?
Eu1 O9 2.473(3) . ?
Eu1 O10 2.498(3) . ?
Eu1 N1 2.569(3) . ?
Eu1 N2 2.578(3) . ?
Eu1 N6 2.917(4) . ?
Eu1 N7 2.906(4) . ?
O1 C13 1.252(5) . ?
O2 C24 1.252(5) . ?
O3 N5 1.275(4) . ?
O12 N5 1.264(5) . ?
O5 N5 1.223(5) . ?
O6 N6 1.272(5) . ?
O7 N6 1.260(5) . ?
O8 N6 1.222(5) . ?
O9 N7 1.266(5) . ?
O10 N7 1.271(5) . ?
O11 N7 1.222(5) . ?
N1 C1 1.335(5) . ?
N1 C12 1.354(5) . ?
N2 C10 1.336(5) . ?
N2 C11 1.351(5) . ?
N3 C13 1.338(5) . ?
N3 C14 1.483(5) . ?
N3 C16 1.451(5) . ?
N8 C24 1.331(5) . ?
N8 C25 1.493(6) . ?
N8 C27 1.446(5) . ?
C1 C2 1.401(6) . ?
C1 C13 1.505(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(7) . ?
C4 C5 1.442(7) . ?
C4 C12 1.400(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.338(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.428(7) . ?
C7 C36 1.395(6) . ?
C7 C11 1.415(6) . ?
C36 H36 0.9500 . ?
C36 C9 1.366(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C10 C24 1.515(6) . ?
C11 C12 1.443(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.482(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(6) . ?
C16 C21 1.395(6) . ?
C17 C18 1.399(7) . ?
C17 C23 1.507(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(6) . ?
C21 C22 1.511(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.396(6) . ?
C27 C32 1.387(6) . ?
C28 C29 1.393(7) . ?
C28 C34 1.512(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.363(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(7) . ?
C32 C33 1.509(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 C8 1.788(7) . ?
Cl1 C35 1.84(2) . ?
Cl2 C8 1.754(8) . ?
Cl2 C35 1.83(2) . ?
Cl3 C8 1.700(8) . ?
C8 H8 1.0000 . ?
Cl4 C35 1.80(2) . ?
C35 H35 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 69.32(9) . . ?
O1 Eu1 O12 108.75(10) . . ?
O1 Eu1 O6 126.42(10) . . ?
O1 Eu1 O7 83.92(11) . . ?
O1 Eu1 O9 76.63(10) . . ?
O1 Eu1 O10 76.80(10) . . ?
O1 Eu1 N1 62.59(10) . . ?
O1 Eu1 N2 123.72(10) . . ?
O1 Eu1 N6 104.95(12) . . ?
O1 Eu1 N7 74.72(10) . . ?
O2 Eu1 O1 151.48(10) . . ?
O2 Eu1 O3 136.99(10) . . ?
O2 Eu1 O12 99.12(10) . . ?
O2 Eu1 O6 70.25(10) . . ?
O2 Eu1 O7 94.53(12) . . ?
O2 Eu1 O9 76.05(10) . . ?
O2 Eu1 O10 79.88(10) . . ?
O2 Eu1 N1 123.48(10) . . ?
O2 Eu1 N2 62.03(10) . . ?
O2 Eu1 N6 82.74(11) . . ?
O2 Eu1 N7 77.12(10) . . ?
O3 Eu1 O12 50.58(9) . . ?
O3 Eu1 O6 69.47(10) . . ?
O3 Eu1 N1 79.98(10) . . ?
O3 Eu1 N2 114.92(10) . . ?
O3 Eu1 N6 67.10(11) . . ?
O3 Eu1 N7 142.68(10) . . ?
O12 Eu1 N1 71.85(11) . . ?
O12 Eu1 N2 67.11(10) . . ?
O12 Eu1 N6 85.47(12) . . ?
O12 Eu1 N7 158.54(11) . . ?
O6 Eu1 O12 66.57(11) . . ?
O6 Eu1 N1 137.99(11) . . ?
O6 Eu1 N2 104.04(11) . . ?
O6 Eu1 N6 25.77(12) . . ?
O6 Eu1 N7 129.30(12) . . ?
O7 Eu1 O3 71.18(11) . . ?
O7 Eu1 O12 105.64(11) . . ?
O7 Eu1 O6 51.07(12) . . ?
O7 Eu1 O9 70.42(11) . . ?
O7 Eu1 O10 121.36(11) . . ?
O7 Eu1 N1 141.97(12) . . ?
O7 Eu1 N2 152.34(12) . . ?
O7 Eu1 N6 25.33(12) . . ?
O7 Eu1 N7 95.74(11) . . ?
O9 Eu1 O3 130.49(10) . . ?
O9 Eu1 O12 173.25(11) . . ?
O9 Eu1 O6 107.06(11) . . ?
O9 Eu1 O10 51.45(10) . . ?
O9 Eu1 N1 114.70(10) . . ?
O9 Eu1 N2 113.69(10) . . ?
O9 Eu1 N6 89.21(12) . . ?
O9 Eu1 N7 25.64(10) . . ?
O10 Eu1 O3 142.48(10) . . ?
O10 Eu1 O12 132.96(10) . . ?
O10 Eu1 O6 147.42(11) . . ?
O10 Eu1 N1 70.27(10) . . ?
O10 Eu1 N2 71.53(10) . . ?
O10 Eu1 N6 139.75(11) . . ?
O10 Eu1 N7 25.82(10) . . ?
N1 Eu1 N2 63.37(11) . . ?
N1 Eu1 N6 147.03(11) . . ?
N1 Eu1 N7 92.39(11) . . ?
N2 Eu1 N6 129.20(12) . . ?
N2 Eu1 N7 93.06(10) . . ?
N7 Eu1 N6 114.58(12) . . ?
C13 O1 Eu1 121.5(2) . . ?
C24 O2 Eu1 123.6(3) . . ?
N5 O3 Eu1 97.5(2) . . ?
N5 O12 Eu1 95.7(2) . . ?
N6 O6 Eu1 94.1(3) . . ?
N6 O7 Eu1 98.0(3) . . ?
N7 O9 Eu1 96.6(2) . . ?
N7 O10 Eu1 95.3(2) . . ?
C1 N1 Eu1 119.8(3) . . ?
C1 N1 C12 119.1(4) . . ?
C12 N1 Eu1 120.9(3) . . ?
C10 N2 Eu1 120.7(3) . . ?
C10 N2 C11 118.9(4) . . ?
C11 N2 Eu1 120.2(3) . . ?
C13 N3 C14 117.8(4) . . ?
C13 N3 C16 126.9(4) . . ?
C16 N3 C14 114.8(3) . . ?
C24 N8 C25 118.2(4) . . ?
C24 N8 C27 124.6(4) . . ?
C27 N8 C25 116.7(4) . . ?
O3 N5 Eu1 57.2(2) . . ?
O12 N5 Eu1 59.1(2) . . ?
O12 N5 O3 116.3(3) . . ?
O5 N5 Eu1 178.3(3) . . ?
O5 N5 O3 121.1(4) . . ?
O5 N5 O12 122.7(4) . . ?
O6 N6 Eu1 60.1(2) . . ?
O7 N6 Eu1 56.7(2) . . ?
O7 N6 O6 116.7(4) . . ?
O8 N6 Eu1 175.5(4) . . ?
O8 N6 O6 121.4(5) . . ?
O8 N6 O7 121.9(5) . . ?
O9 N7 Eu1 57.7(2) . . ?
O9 N7 O10 116.5(3) . . ?
O10 N7 Eu1 58.9(2) . . ?
O11 N7 Eu1 178.7(3) . . ?
O11 N7 O9 121.9(4) . . ?
O11 N7 O10 121.5(4) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C13 110.9(4) . . ?
C2 C1 C13 126.8(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 124.1(5) . . ?
C3 C4 C12 117.1(4) . . ?
C12 C4 C5 118.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C36 C7 C6 123.7(4) . . ?
C36 C7 C11 117.1(4) . . ?
C11 C7 C6 119.2(4) . . ?
C7 C36 H36 119.8 . . ?
C9 C36 C7 120.5(4) . . ?
C9 C36 H36 119.8 . . ?
C36 C9 H9 120.4 . . ?
C36 C9 C10 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.1(4) . . ?
N2 C10 C24 110.5(3) . . ?
C9 C10 C24 127.0(4) . . ?
N2 C11 C7 122.3(4) . . ?
N2 C11 C12 118.2(4) . . ?
C7 C11 C12 119.3(4) . . ?
N1 C12 C4 122.5(4) . . ?
N1 C12 C11 117.4(4) . . ?
C4 C12 C11 119.9(4) . . ?
O1 C13 Eu1 39.37(18) . . ?
O1 C13 N3 121.6(4) . . ?
O1 C13 C1 117.1(4) . . ?
N3 C13 Eu1 148.1(3) . . ?
N3 C13 C1 121.3(4) . . ?
C1 C13 Eu1 83.8(2) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 N3 112.6(4) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 120.1(4) . . ?
C21 C16 N3 117.5(4) . . ?
C21 C16 C17 122.4(4) . . ?
C16 C17 C23 123.1(4) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 C23 119.9(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C22 122.3(4) . . ?
C20 C21 C16 117.6(4) . . ?
C20 C21 C22 120.0(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 N8 120.8(4) . . ?
O2 C24 C10 117.0(4) . . ?
N8 C24 C10 122.2(4) . . ?
N8 C25 H25A 108.9 . . ?
N8 C25 H25B 108.9 . . ?
N8 C25 C26 113.2(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N8 118.6(4) . . ?
C32 C27 N8 119.2(4) . . ?
C32 C27 C28 122.2(4) . . ?
C27 C28 C34 122.2(4) . . ?
C29 C28 C27 117.6(5) . . ?
C29 C28 C34 120.2(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(5) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 118.3(5) . . ?
C27 C32 C33 121.9(4) . . ?
C31 C32 C33 119.8(5) . . ?
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 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C8 H8 109.2 . . ?
Cl2 C8 Cl1 109.1(4) . . ?
Cl2 C8 H8 109.2 . . ?
Cl3 C8 Cl1 109.8(4) . . ?
Cl3 C8 Cl2 110.3(5) . . ?
Cl3 C8 H8 109.2 . . ?
Cl1 C35 H35 110.2 . . ?
Cl2 C35 Cl1 103.9(11) . . ?
Cl2 C35 H35 110.2 . . ?
Cl4 C35 Cl1 108.2(17) . . ?
Cl4 C35 Cl2 114.0(18) . . ?
Cl4 C35 H35 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C13 N3 -145.2(3) . . . . ?
Eu1 O1 C13 C1 35.4(5) . . . . ?
Eu1 O2 C24 N8 152.9(3) . . . . ?
Eu1 O2 C24 C10 -30.4(5) . . . . ?
Eu1 O3 N5 O12 -0.3(4) . . . . ?
Eu1 O3 N5 O5 179.8(4) . . . . ?
Eu1 O12 N5 O3 0.3(4) . . . . ?
Eu1 O12 N5 O5 -179.8(4) . . . . ?
Eu1 O6 N6 O7 4.0(4) . . . . ?
Eu1 O6 N6 O8 -175.1(4) . . . . ?
Eu1 O7 N6 O6 -4.1(4) . . . . ?
Eu1 O7 N6 O8 174.9(4) . . . . ?
Eu1 O9 N7 O10 2.0(4) . . . . ?
Eu1 O9 N7 O11 -178.5(4) . . . . ?
Eu1 O10 N7 O9 -2.0(4) . . . . ?
Eu1 O10 N7 O11 178.5(4) . . . . ?
Eu1 N1 C1 C2 -174.2(3) . . . . ?
Eu1 N1 C1 C13 1.0(5) . . . . ?
Eu1 N1 C12 C4 175.6(4) . . . . ?
Eu1 N1 C12 C11 0.0(5) . . . . ?
Eu1 N2 C10 C9 175.7(3) . . . . ?
Eu1 N2 C10 C24 2.0(4) . . . . ?
Eu1 N2 C11 C7 -175.2(3) . . . . ?
Eu1 N2 C11 C12 -0.1(5) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
N1 C1 C13 Eu1 -0.7(3) . . . . ?
N1 C1 C13 O1 -22.4(5) . . . . ?
N1 C1 C13 N3 158.1(4) . . . . ?
N2 C10 C24 O2 16.8(5) . . . . ?
N2 C10 C24 N8 -166.6(4) . . . . ?
N2 C11 C12 N1 0.1(6) . . . . ?
N2 C11 C12 C4 -175.7(4) . . . . ?
N3 C16 C17 C18 -173.4(4) . . . . ?
N3 C16 C17 C23 7.8(7) . . . . ?
N3 C16 C21 C20 173.6(4) . . . . ?
N3 C16 C21 C22 -9.2(6) . . . . ?
N8 C27 C28 C29 -179.1(4) . . . . ?
N8 C27 C28 C34 -0.5(7) . . . . ?
N8 C27 C32 C31 178.4(4) . . . . ?
N8 C27 C32 C33 0.5(7) . . . . ?
C1 N1 C12 C4 1.6(6) . . . . ?
C1 N1 C12 C11 -174.0(4) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
C2 C1 C13 Eu1 174.3(4) . . . . ?
C2 C1 C13 O1 152.6(4) . . . . ?
C2 C1 C13 N3 -26.9(7) . . . . ?
C2 C3 C4 C5 174.6(5) . . . . ?
C2 C3 C4 C12 -1.0(8) . . . . ?
C3 C4 C5 C6 -173.2(6) . . . . ?
C3 C4 C12 N1 -1.0(7) . . . . ?
C3 C4 C12 C11 174.5(5) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 C4 C12 N1 -176.9(5) . . . . ?
C5 C4 C12 C11 -1.4(7) . . . . ?
C5 C6 C7 C36 176.6(5) . . . . ?
C5 C6 C7 C11 -0.4(8) . . . . ?
C6 C7 C36 C9 -176.7(5) . . . . ?
C6 C7 C11 N2 176.4(4) . . . . ?
C6 C7 C11 C12 1.4(7) . . . . ?
C7 C36 C9 C10 0.1(7) . . . . ?
C7 C11 C12 N1 175.3(4) . . . . ?
C7 C11 C12 C4 -0.4(7) . . . . ?
C36 C7 C11 N2 -0.8(6) . . . . ?
C36 C7 C11 C12 -175.8(4) . . . . ?
C36 C9 C10 N2 -0.2(6) . . . . ?
C36 C9 C10 C24 172.3(4) . . . . ?
C9 C10 C24 O2 -156.4(4) . . . . ?
C9 C10 C24 N8 20.2(6) . . . . ?
C10 N2 C11 C7 0.7(6) . . . . ?
C10 N2 C11 C12 175.8(4) . . . . ?
C11 N2 C10 C9 -0.2(6) . . . . ?
C11 N2 C10 C24 -173.9(3) . . . . ?
C11 C7 C36 C9 0.4(7) . . . . ?
C12 N1 C1 C2 -0.2(6) . . . . ?
C12 N1 C1 C13 175.1(3) . . . . ?
C12 C4 C5 C6 2.4(9) . . . . ?
C13 N3 C14 C15 94.3(5) . . . . ?
C13 N3 C16 C17 -67.9(6) . . . . ?
C13 N3 C16 C21 114.7(5) . . . . ?
C13 C1 C2 C3 -176.3(5) . . . . ?
C14 N3 C13 Eu1 -43.5(7) . . . . ?
C14 N3 C13 O1 -0.2(6) . . . . ?
C14 N3 C13 C1 179.3(4) . . . . ?
C14 N3 C16 C17 104.7(5) . . . . ?
C14 N3 C16 C21 -72.7(5) . . . . ?
C16 N3 C13 Eu1 128.9(5) . . . . ?
C16 N3 C13 O1 172.2(4) . . . . ?
C16 N3 C13 C1 -8.4(6) . . . . ?
C16 N3 C14 C15 -79.0(5) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C16 C21 C20 -3.7(7) . . . . ?
C17 C16 C21 C22 173.5(4) . . . . ?
C17 C18 C19 C20 -2.2(8) . . . . ?
C18 C19 C20 C21 2.4(8) . . . . ?
C19 C20 C21 C16 0.5(7) . . . . ?
C19 C20 C21 C22 -176.7(5) . . . . ?
C21 C16 C17 C18 3.9(7) . . . . ?
C21 C16 C17 C23 -174.9(4) . . . . ?
C23 C17 C18 C19 177.9(5) . . . . ?
C24 N8 C25 C26 -87.8(5) . . . . ?
C24 N8 C27 C28 66.2(6) . . . . ?
C24 N8 C27 C32 -113.2(5) . . . . ?
C25 N8 C24 O2 3.7(6) . . . . ?
C25 N8 C24 C10 -172.7(4) . . . . ?
C25 N8 C27 C28 -104.5(5) . . . . ?
C25 N8 C27 C32 76.1(5) . . . . ?
C27 N8 C24 O2 -166.8(4) . . . . ?
C27 N8 C24 C10 16.7(6) . . . . ?
C27 N8 C25 C26 83.5(5) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
C28 C27 C32 C33 -179.0(5) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C30 C31 C32 C27 0.8(7) . . . . ?
C30 C31 C32 C33 178.8(5) . . . . ?
C32 C27 C28 C29 0.3(7) . . . . ?
C32 C27 C28 C34 179.0(5) . . . . ?
C34 C28 C29 C30 -178.0(5) . . . . ?

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

data_2096nd
_database_code_depnum_ccdc_archive 'CCDC 2394080'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 N7 Nd O11, C7 H8'
_chemical_formula_sum            'C41 H42 N7 Nd O11'
_chemical_formula_weight         953.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6420(9)
_cell_length_b                   16.8587(10)
_cell_length_c                   17.9926(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.498(3)
_cell_angle_gamma                90
_cell_volume                     4102.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.422
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.7413.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7574
_reflns_number_total             9410
_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       'APEX3 v.2017.3_0 (Bruker AXS, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9410
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+5.2241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5A-N5 \\sim O5-N5
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O9, N7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O5(0.75) O5A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20),
 C27(H27), C28(H28), C29(H29), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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
Nd1 Nd 0.46218(2) 0.61943(2) 0.76816(2) 0.01582(5) Uani 1 1 d . . . . .
O1 O 0.43664(14) 0.49517(11) 0.83461(10) 0.0197(4) Uani 1 1 d . . . . .
O2 O 0.40470(15) 0.74884(11) 0.71447(11) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.27762(15) 0.59397(12) 0.74184(11) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.32842(17) 0.65273(13) 0.84685(12) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.1776(4) 0.6012(3) 0.8251(4) 0.0479(15) Uani 0.75 1 d D . P A 1
O6 O 0.59919(17) 0.72180(13) 0.80623(13) 0.0349(6) Uani 1 1 d . . . . .
O7 O 0.53354(18) 0.66786(16) 0.89625(13) 0.0413(6) Uani 1 1 d . . . . .
O8 O 0.6598(2) 0.74635(18) 0.92186(16) 0.0651(9) Uani 1 1 d . . . . .
O9 O 0.60858(15) 0.60142(13) 0.69263(11) 0.0264(5) Uani 1 1 d . . . . .
O10 O 0.62624(15) 0.54953(13) 0.80419(12) 0.0283(5) Uani 1 1 d . . . . .
O11 O 0.74247(16) 0.53442(14) 0.73247(15) 0.0417(6) Uani 1 1 d . . . . .
N1 N 0.43296(16) 0.48756(13) 0.68959(13) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.41196(16) 0.63107(13) 0.62193(12) 0.0151(5) Uani 1 1 d . . . . .
N3 N 0.48736(17) 0.36882(13) 0.85441(13) 0.0188(5) Uani 1 1 d . . . . .
N4 N 0.42144(18) 0.84338(14) 0.62842(13) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.2587(2) 0.61882(18) 0.80472(15) 0.0324(6) Uani 1 1 d D . . . .
N6 N 0.5992(2) 0.71290(17) 0.87616(17) 0.0384(7) Uani 1 1 d . . . . .
N7 N 0.66163(19) 0.56130(15) 0.74279(15) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.4350(2) 0.41763(16) 0.72466(16) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.4155(2) 0.34601(17) 0.68546(16) 0.0232(7) Uani 1 1 d . . . . .
H2 H 0.414991 0.297171 0.711741 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3974(2) 0.34777(18) 0.60876(17) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.386259 0.299632 0.581532 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3952(2) 0.42021(17) 0.57017(16) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.3734(2) 0.42688(18) 0.49046(16) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.366132 0.380112 0.460797 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3630(2) 0.49825(18) 0.45669(16) 0.0223(6) Uani 1 1 d . . . . .
H6 H 0.348555 0.501104 0.403662 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3734(2) 0.57004(17) 0.49992(16) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.3533(2) 0.64529(18) 0.46839(16) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.332459 0.650491 0.416145 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3638(2) 0.71139(18) 0.51320(16) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.349517 0.762554 0.492464 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3960(2) 0.70248(16) 0.58984(16) 0.0171(6) Uani 1 1 d . . . . .
C11 C 0.4003(2) 0.56579(16) 0.57803(15) 0.0165(6) Uani 1 1 d . . . . .
C12 C 0.4116(2) 0.48943(16) 0.61414(15) 0.0168(6) Uani 1 1 d . . . . .
C13 C 0.4541(2) 0.42815(16) 0.80902(16) 0.0182(6) Uani 1 1 d . . . . .
C14 C 0.4999(2) 0.38260(18) 0.93673(15) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.491409 0.331704 0.962592 0.028 Uiso 1 1 calc R U . . .
H14B H 0.447739 0.419374 0.949006 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5996(3) 0.4168(2) 0.96528(19) 0.0458(10) Uani 1 1 d . . . . .
H15A H 0.609421 0.466148 0.938437 0.069 Uiso 1 1 calc R U . . .
H15B H 0.651271 0.378698 0.956974 0.069 Uiso 1 1 calc R U . . .
H15C H 0.602890 0.427849 1.019026 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5180(2) 0.29243(16) 0.82926(16) 0.0209(6) Uani 1 1 d . . . . .
C17 C 0.6047(2) 0.28584(18) 0.79553(17) 0.0242(7) Uani 1 1 d . . . . .
C18 C 0.6310(2) 0.21084(19) 0.77234(19) 0.0313(8) Uani 1 1 d . . . . .
H18 H 0.690284 0.204325 0.750574 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5718(3) 0.14588(19) 0.78065(19) 0.0338(8) Uani 1 1 d . . . . .
H19 H 0.590229 0.095250 0.763918 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4856(2) 0.15386(18) 0.81319(18) 0.0289(7) Uani 1 1 d . . . . .
H20 H 0.445338 0.108627 0.817997 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4571(2) 0.22704(17) 0.83889(16) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.3617(2) 0.23499(19) 0.87149(19) 0.0329(8) Uani 1 1 d . . . . .
H22A H 0.375165 0.233847 0.926329 0.049 Uiso 1 1 calc R U . . .
H22B H 0.317719 0.190952 0.854081 0.049 Uiso 1 1 calc R U . . .
H22C H 0.329970 0.285368 0.855326 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6661(2) 0.35689(19) 0.77950(19) 0.0310(7) Uani 1 1 d . . . . .
H23A H 0.632396 0.386043 0.736449 0.047 Uiso 1 1 calc R U . . .
H23B H 0.730909 0.338994 0.768188 0.047 Uiso 1 1 calc R U . . .
H23C H 0.674940 0.391716 0.823483 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4085(2) 0.76784(16) 0.64800(16) 0.0191(6) Uani 1 1 d . . . . .
C25 C 0.4480(2) 0.86752(16) 0.55664(16) 0.0211(6) Uani 1 1 d . . . . .
C26 C 0.5410(2) 0.84628(18) 0.53784(17) 0.0246(7) Uani 1 1 d . . . . .
C27 C 0.5638(3) 0.86864(19) 0.46790(19) 0.0330(8) Uani 1 1 d . . . . .
H27 H 0.626686 0.855582 0.454043 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4970(3) 0.9093(2) 0.4185(2) 0.0387(9) Uani 1 1 d . . . . .
H28 H 0.513764 0.923602 0.370646 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4053(3) 0.92961(19) 0.43772(19) 0.0379(9) Uani 1 1 d . . . . .
H29 H 0.359678 0.957471 0.402741 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3789(2) 0.90980(18) 0.50776(18) 0.0282(7) Uani 1 1 d . . . . .
C31 C 0.2775(3) 0.9294(2) 0.5271(2) 0.0429(9) Uani 1 1 d . . . . .
H31A H 0.255909 0.887546 0.559034 0.064 Uiso 1 1 calc R U . . .
H31B H 0.230918 0.933254 0.480905 0.064 Uiso 1 1 calc R U . . .
H31C H 0.279826 0.980155 0.553774 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6152(2) 0.7991(2) 0.5901(2) 0.0356(8) Uani 1 1 d . . . . .
H32A H 0.591417 0.744531 0.593647 0.053 Uiso 1 1 calc R U . . .
H32B H 0.623105 0.823510 0.639996 0.053 Uiso 1 1 calc R U . . .
H32C H 0.678950 0.798718 0.570628 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4219(3) 0.90546(18) 0.68716(18) 0.0320(8) Uani 1 1 d . . . . .
H33A H 0.374472 0.890401 0.721909 0.038 Uiso 1 1 calc R U . . .
H33B H 0.399304 0.956232 0.663113 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5229(3) 0.9175(2) 0.7316(2) 0.0425(9) Uani 1 1 d . . . . .
H34A H 0.569373 0.935475 0.697980 0.064 Uiso 1 1 calc R U . . .
H34B H 0.546162 0.867226 0.754990 0.064 Uiso 1 1 calc R U . . .
H34C H 0.518468 0.957424 0.770556 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1167(3) 0.5234(3) 0.4364(2) 0.0534(11) Uani 1 1 d . . . . .
H35A H 0.046656 0.524279 0.415503 0.080 Uiso 1 1 calc R U . . .
H35B H 0.156186 0.504882 0.398029 0.080 Uiso 1 1 calc R U . . .
H35C H 0.137817 0.576971 0.452408 0.080 Uiso 1 1 calc R U . . .
C36 C 0.1313(2) 0.4678(2) 0.5031(2) 0.0365(8) Uani 1 1 d . . . . .
C37 C 0.1183(3) 0.3863(3) 0.4941(2) 0.0502(11) Uani 1 1 d . . . . .
H37 H 0.101982 0.365315 0.444984 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1284(3) 0.3351(2) 0.5544(2) 0.0481(10) Uani 1 1 d . . . . .
H38 H 0.118481 0.279783 0.546788 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1529(3) 0.3646(2) 0.62576(19) 0.0359(8) Uani 1 1 d . . . . .
H39 H 0.159190 0.329926 0.667723 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1683(2) 0.4453(2) 0.63579(19) 0.0324(8) Uani 1 1 d . . . . .
H40 H 0.186455 0.465703 0.684869 0.039 Uiso 1 1 calc R U . . .
C41 C 0.1575(2) 0.4968(2) 0.57504(19) 0.0313(8) Uani 1 1 d . . . . .
H41 H 0.168139 0.552002 0.582805 0.038 Uiso 1 1 calc R U . . .
O5A O 0.1765(10) 0.6420(9) 0.8196(11) 0.043(4) Uani 0.25 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.4593(19) . ?
Nd1 O2 2.4719(19) . ?
Nd1 O3 2.537(2) . ?
Nd1 O4 2.515(2) . ?
Nd1 O6 2.570(2) . ?
Nd1 O7 2.518(2) . ?
Nd1 O9 2.576(2) . ?
Nd1 O10 2.538(2) . ?
Nd1 N1 2.637(2) . ?
Nd1 N2 2.638(2) . ?
Nd1 N5 2.935(3) . ?
Nd1 N6 2.967(3) . ?
O1 C13 1.255(3) . ?
O2 C24 1.246(3) . ?
O3 N5 1.264(3) . ?
O4 N5 1.272(3) . ?
O5 N5 1.246(5) . ?
O6 N6 1.267(4) . ?
O7 N6 1.262(4) . ?
O8 N6 1.225(3) . ?
O9 N7 1.275(3) . ?
O10 N7 1.278(3) . ?
O11 N7 1.229(3) . ?
N1 C1 1.336(3) . ?
N1 C12 1.351(3) . ?
N2 C10 1.341(3) . ?
N2 C11 1.352(3) . ?
N3 C13 1.333(3) . ?
N3 C14 1.487(3) . ?
N3 C16 1.445(3) . ?
N4 C24 1.339(3) . ?
N4 C25 1.445(4) . ?
N4 C33 1.487(4) . ?
N5 O5A 1.248(12) . ?
C1 C2 1.406(4) . ?
C1 C13 1.517(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.431(4) . ?
C4 C12 1.411(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.347(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.436(4) . ?
C7 C8 1.402(4) . ?
C7 C11 1.407(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(4) . ?
C10 C24 1.514(4) . ?
C11 C12 1.441(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(4) . ?
C16 C21 1.404(4) . ?
C17 C18 1.393(4) . ?
C17 C23 1.511(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C21 C22 1.502(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.401(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.387(4) . ?
C26 C32 1.515(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 C31 1.506(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.516(5) . ?
C36 C37 1.393(5) . ?
C36 C41 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(5) . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 152.12(7) . . ?
O1 Nd1 O3 75.31(7) . . ?
O1 Nd1 O4 75.94(7) . . ?
O1 Nd1 O6 125.92(7) . . ?
O1 Nd1 O7 83.89(7) . . ?
O1 Nd1 O9 108.96(7) . . ?
O1 Nd1 O10 69.90(7) . . ?
O1 Nd1 N1 61.40(7) . . ?
O1 Nd1 N2 120.89(7) . . ?
O1 Nd1 N5 71.93(7) . . ?
O1 Nd1 N6 104.54(8) . . ?
O2 Nd1 O3 79.62(7) . . ?
O2 Nd1 O4 78.85(7) . . ?
O2 Nd1 O6 72.19(7) . . ?
O2 Nd1 O7 97.85(8) . . ?
O2 Nd1 O9 97.25(7) . . ?
O2 Nd1 O10 137.22(7) . . ?
O2 Nd1 N1 121.10(7) . . ?
O2 Nd1 N2 61.10(7) . . ?
O2 Nd1 N5 80.19(7) . . ?
O2 Nd1 N6 85.86(7) . . ?
O3 Nd1 O6 146.38(7) . . ?
O3 Nd1 O9 134.46(6) . . ?
O3 Nd1 O10 142.17(7) . . ?
O3 Nd1 N1 71.36(7) . . ?
O3 Nd1 N2 72.79(7) . . ?
O3 Nd1 N5 25.40(7) . . ?
O3 Nd1 N6 137.48(8) . . ?
O4 Nd1 O3 50.76(7) . . ?
O4 Nd1 O6 104.83(8) . . ?
O4 Nd1 O7 68.57(8) . . ?
O4 Nd1 O9 173.13(7) . . ?
O4 Nd1 O10 129.82(7) . . ?
O4 Nd1 N1 114.84(7) . . ?
O4 Nd1 N2 115.58(7) . . ?
O4 Nd1 N5 25.53(7) . . ?
O4 Nd1 N6 87.37(8) . . ?
O6 Nd1 O9 68.46(7) . . ?
O6 Nd1 N1 139.71(7) . . ?
O6 Nd1 N2 107.52(7) . . ?
O6 Nd1 N5 128.23(8) . . ?
O6 Nd1 N6 25.17(8) . . ?
O7 Nd1 O3 118.78(7) . . ?
O7 Nd1 O6 50.03(8) . . ?
O7 Nd1 O9 106.70(7) . . ?
O7 Nd1 O10 72.18(8) . . ?
O7 Nd1 N1 141.03(8) . . ?
O7 Nd1 N2 155.20(8) . . ?
O7 Nd1 N5 93.44(8) . . ?
O7 Nd1 N6 24.92(8) . . ?
O9 Nd1 N1 72.01(7) . . ?
O9 Nd1 N2 66.48(7) . . ?
O9 Nd1 N5 159.85(7) . . ?
O9 Nd1 N6 86.72(8) . . ?
O10 Nd1 O6 69.96(7) . . ?
O10 Nd1 O9 50.31(7) . . ?
O10 Nd1 N1 79.16(7) . . ?
O10 Nd1 N2 113.26(7) . . ?
O10 Nd1 N5 140.31(7) . . ?
O10 Nd1 N6 67.68(7) . . ?
N1 Nd1 N2 61.74(7) . . ?
N1 Nd1 N5 92.06(8) . . ?
N1 Nd1 N6 146.84(7) . . ?
N2 Nd1 N5 95.37(7) . . ?
N2 Nd1 N6 132.31(8) . . ?
N5 Nd1 N6 112.85(8) . . ?
C13 O1 Nd1 122.88(18) . . ?
C24 O2 Nd1 123.46(18) . . ?
N5 O3 Nd1 95.20(16) . . ?
N5 O4 Nd1 96.05(17) . . ?
N6 O6 Nd1 95.21(18) . . ?
N6 O7 Nd1 97.87(18) . . ?
N7 O9 Nd1 95.54(16) . . ?
N7 O10 Nd1 97.31(16) . . ?
C1 N1 Nd1 119.90(18) . . ?
C1 N1 C12 118.9(2) . . ?
C12 N1 Nd1 121.11(17) . . ?
C10 N2 Nd1 120.18(17) . . ?
C10 N2 C11 118.6(2) . . ?
C11 N2 Nd1 121.17(17) . . ?
C13 N3 C14 118.6(2) . . ?
C13 N3 C16 124.5(2) . . ?
C16 N3 C14 116.8(2) . . ?
C24 N4 C25 124.1(2) . . ?
C24 N4 C33 118.1(2) . . ?
C25 N4 C33 117.3(2) . . ?
O3 N5 Nd1 59.40(14) . . ?
O3 N5 O4 117.2(2) . . ?
O4 N5 Nd1 58.42(14) . . ?
O5 N5 Nd1 165.7(3) . . ?
O5 N5 O3 118.5(4) . . ?
O5 N5 O4 123.8(4) . . ?
O5A N5 Nd1 161.6(7) . . ?
O5A N5 O3 126.1(10) . . ?
O5A N5 O4 110.7(10) . . ?
O6 N6 Nd1 59.62(15) . . ?
O7 N6 Nd1 57.20(15) . . ?
O7 N6 O6 116.6(3) . . ?
O8 N6 Nd1 175.2(3) . . ?
O8 N6 O6 121.6(3) . . ?
O8 N6 O7 121.8(3) . . ?
O9 N7 Nd1 59.28(14) . . ?
O9 N7 O10 116.8(2) . . ?
O10 N7 Nd1 57.55(14) . . ?
O11 N7 Nd1 177.5(2) . . ?
O11 N7 O9 121.8(3) . . ?
O11 N7 O10 121.4(3) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 C13 111.1(2) . . ?
C2 C1 C13 126.8(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 123.6(3) . . ?
C3 C4 C12 116.8(3) . . ?
C12 C4 C5 119.6(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 122.9(3) . . ?
C8 C7 C11 117.5(3) . . ?
C11 C7 C6 119.5(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.2(3) . . ?
N2 C10 C24 111.0(2) . . ?
C9 C10 C24 126.6(2) . . ?
N2 C11 C7 122.5(2) . . ?
N2 C11 C12 117.8(2) . . ?
C7 C11 C12 119.6(2) . . ?
N1 C12 C4 122.8(3) . . ?
N1 C12 C11 118.0(2) . . ?
C4 C12 C11 119.1(2) . . ?
O1 C13 N3 121.1(3) . . ?
O1 C13 C1 117.2(2) . . ?
N3 C13 C1 121.7(2) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
N3 C14 C15 112.4(3) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 120.1(3) . . ?
C17 C16 C21 122.5(3) . . ?
C21 C16 N3 117.5(3) . . ?
C16 C17 C23 122.7(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C23 119.4(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C22 122.3(3) . . ?
C20 C21 C16 117.4(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 N4 121.4(3) . . ?
O2 C24 C10 117.5(2) . . ?
N4 C24 C10 121.1(3) . . ?
C26 C25 N4 119.0(3) . . ?
C30 C25 N4 118.6(3) . . ?
C30 C25 C26 122.4(3) . . ?
C25 C26 C32 122.5(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C32 119.7(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C31 122.1(3) . . ?
C29 C30 C25 117.3(3) . . ?
C29 C30 C31 120.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
N4 C33 C34 112.9(3) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 121.1(4) . . ?
C41 C36 C35 120.9(4) . . ?
C41 C36 C37 118.1(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(4) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 120.2(3) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?

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
Nd1 O1 C13 N3 146.3(2) . . . . ?
Nd1 O1 C13 C1 -34.2(3) . . . . ?
Nd1 O2 C24 N4 -148.8(2) . . . . ?
Nd1 O2 C24 C10 32.3(3) . . . . ?
Nd1 O3 N5 O4 8.5(3) . . . . ?
Nd1 O3 N5 O5 -163.7(4) . . . . ?
Nd1 O3 N5 O5A 158.9(9) . . . . ?
Nd1 O4 N5 O3 -8.6(3) . . . . ?
Nd1 O4 N5 O5 163.2(4) . . . . ?
Nd1 O4 N5 O5A -163.3(8) . . . . ?
Nd1 O6 N6 O7 -5.5(3) . . . . ?
Nd1 O6 N6 O8 174.5(3) . . . . ?
Nd1 O7 N6 O6 5.6(3) . . . . ?
Nd1 O7 N6 O8 -174.4(3) . . . . ?
Nd1 O9 N7 O10 -1.8(2) . . . . ?
Nd1 O9 N7 O11 177.4(2) . . . . ?
Nd1 O10 N7 O9 1.9(2) . . . . ?
Nd1 O10 N7 O11 -177.4(2) . . . . ?
Nd1 N1 C1 C2 177.2(2) . . . . ?
Nd1 N1 C1 C13 0.5(3) . . . . ?
Nd1 N1 C12 C4 -179.8(2) . . . . ?
Nd1 N1 C12 C11 -3.1(3) . . . . ?
Nd1 N2 C10 C9 -176.3(2) . . . . ?
Nd1 N2 C10 C24 -1.3(3) . . . . ?
Nd1 N2 C11 C7 179.86(19) . . . . ?
Nd1 N2 C11 C12 2.9(3) . . . . ?
N1 C1 C2 C3 2.3(5) . . . . ?
N1 C1 C13 O1 20.3(4) . . . . ?
N1 C1 C13 N3 -160.2(3) . . . . ?
N2 C10 C24 O2 -18.6(4) . . . . ?
N2 C10 C24 N4 162.5(2) . . . . ?
N2 C11 C12 N1 0.1(4) . . . . ?
N2 C11 C12 C4 177.0(3) . . . . ?
N3 C16 C17 C18 179.9(3) . . . . ?
N3 C16 C17 C23 -3.8(4) . . . . ?
N3 C16 C21 C20 178.6(3) . . . . ?
N3 C16 C21 C22 2.1(4) . . . . ?
N4 C25 C26 C27 178.6(3) . . . . ?
N4 C25 C26 C32 -0.2(4) . . . . ?
N4 C25 C30 C29 -177.6(3) . . . . ?
N4 C25 C30 C31 -1.2(5) . . . . ?
C1 N1 C12 C4 -2.7(4) . . . . ?
C1 N1 C12 C11 174.0(2) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C2 C1 C13 O1 -156.2(3) . . . . ?
C2 C1 C13 N3 23.3(5) . . . . ?
C2 C3 C4 C5 -177.7(3) . . . . ?
C2 C3 C4 C12 -0.5(4) . . . . ?
C3 C4 C5 C6 173.6(3) . . . . ?
C3 C4 C12 N1 2.9(4) . . . . ?
C3 C4 C12 C11 -173.8(3) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C4 C12 N1 -179.7(3) . . . . ?
C5 C4 C12 C11 3.6(4) . . . . ?
C5 C6 C7 C8 -173.2(3) . . . . ?
C5 C6 C7 C11 3.6(4) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C6 C7 C11 N2 179.6(3) . . . . ?
C6 C7 C11 C12 -3.5(4) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C7 C11 C12 N1 -176.9(2) . . . . ?
C7 C11 C12 C4 -0.1(4) . . . . ?
C8 C7 C11 N2 -3.4(4) . . . . ?
C8 C7 C11 C12 173.5(3) . . . . ?
C8 C9 C10 N2 -3.6(4) . . . . ?
C8 C9 C10 C24 -177.8(3) . . . . ?
C9 C10 C24 O2 156.2(3) . . . . ?
C9 C10 C24 N4 -22.7(4) . . . . ?
C10 N2 C11 C7 0.9(4) . . . . ?
C10 N2 C11 C12 -176.1(2) . . . . ?
C11 N2 C10 C9 2.7(4) . . . . ?
C11 N2 C10 C24 177.7(2) . . . . ?
C11 C7 C8 C9 2.4(4) . . . . ?
C12 N1 C1 C2 0.0(4) . . . . ?
C12 N1 C1 C13 -176.6(2) . . . . ?
C12 C4 C5 C6 -3.6(5) . . . . ?
C13 N3 C14 C15 -87.1(3) . . . . ?
C13 N3 C16 C17 69.4(4) . . . . ?
C13 N3 C16 C21 -109.5(3) . . . . ?
C13 C1 C2 C3 178.4(3) . . . . ?
C14 N3 C13 O1 2.3(4) . . . . ?
C14 N3 C13 C1 -177.2(2) . . . . ?
C14 N3 C16 C17 -106.9(3) . . . . ?
C14 N3 C16 C21 74.2(3) . . . . ?
C16 N3 C13 O1 -173.9(3) . . . . ?
C16 N3 C13 C1 6.6(4) . . . . ?
C16 N3 C14 C15 89.4(3) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C16 C21 C22 -176.8(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C19 C20 C21 C22 177.8(3) . . . . ?
C21 C16 C17 C18 -1.2(4) . . . . ?
C21 C16 C17 C23 175.1(3) . . . . ?
C23 C17 C18 C19 -174.6(3) . . . . ?
C24 N4 C25 C26 -65.9(4) . . . . ?
C24 N4 C25 C30 112.7(3) . . . . ?
C24 N4 C33 C34 86.3(3) . . . . ?
C25 N4 C24 O2 165.8(3) . . . . ?
C25 N4 C24 C10 -15.3(4) . . . . ?
C25 N4 C33 C34 -85.7(3) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C26 C25 C30 C29 1.0(5) . . . . ?
C26 C25 C30 C31 177.4(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C25 -1.2(5) . . . . ?
C28 C29 C30 C31 -177.6(3) . . . . ?
C30 C25 C26 C27 0.0(4) . . . . ?
C30 C25 C26 C32 -178.8(3) . . . . ?
C32 C26 C27 C28 178.0(3) . . . . ?
C33 N4 C24 O2 -5.6(4) . . . . ?
C33 N4 C24 C10 173.3(3) . . . . ?
C33 N4 C25 C26 105.6(3) . . . . ?
C33 N4 C25 C30 -75.8(4) . . . . ?
C35 C36 C37 C38 -178.1(4) . . . . ?
C35 C36 C41 C40 178.5(3) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
C37 C36 C41 C40 -1.2(5) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C41 C36 C37 C38 1.6(6) . . . . ?

_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_2113eu
_database_code_depnum_ccdc_archive 'CCDC 2394084'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2024-10-27 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 Eu N7 O11, C2 H3 N'
_chemical_formula_sum            'C44 H53 Eu N8 O11'
_chemical_formula_weight         1021.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5781(7)
_cell_length_b                   20.0588(13)
_cell_length_c                   17.1370(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.189(2)
_cell_angle_gamma                90
_cell_volume                     4630.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.242
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1193 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7397.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50214
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8643
_reflns_number_total             10635
_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       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10635
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.2289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C41 = N4-C41A
 1.45 with sigma of 0.02
 C40-C38 = C40A-C38
 1.54 with sigma of 0.02
 C40-C38 \\sim C40A-C38
 with sigma of 0.02
 C42-C41 \\sim C41A-C42A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C42A)
Uanis(C40A) = Uanis(C40)
4. Rigid body (RIGU) restrains
 C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H38(0.75) H38A(0.25) C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75)
 C40A(0.25) H40D(0.25) H40E(0.25) H40F(0.25) C41(0.5) H41A(0.5) H41B(0.5)
 C41A(0.5) H41C(0.5) H41D(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C42A(0.5)
 H42D(0.5) H42E(0.5) H42F(0.5)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C35(H35), C38(H38), C38(H38A)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C41(H41A,H41B), C41A(H41C,H41D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18),
 C31(H31), C32(H32), C33(H33)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C42(H42A,H42B,H42C),
 C42A(H42D,H42E,H42F), C43(H43A,H43B,H43C)
;
_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
Eu1 Eu 0.45744(2) 0.29529(2) 0.62080(2) 0.01923(4) Uani 1 1 d . . . . .
O1 O 0.32837(14) 0.21009(10) 0.60440(11) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.53031(14) 0.40273(10) 0.65097(12) 0.0241(4) Uani 1 1 d . . . . .
O3 O 0.56924(15) 0.19924(10) 0.60705(12) 0.0274(5) Uani 1 1 d . . . . .
O4 O 0.62442(15) 0.29441(11) 0.57181(12) 0.0299(5) Uani 1 1 d . . . . .
O5 O 0.69957(17) 0.20254(12) 0.54405(14) 0.0409(6) Uani 1 1 d . . . . .
O6 O 0.42176(16) 0.26107(11) 0.48250(12) 0.0324(5) Uani 1 1 d . . . . .
O7 O 0.45733(17) 0.36560(11) 0.49679(13) 0.0356(5) Uani 1 1 d . . . . .
O8 O 0.4125(2) 0.32594(15) 0.37983(14) 0.0539(7) Uani 1 1 d . . . . .
O9 O 0.29874(16) 0.35750(11) 0.58708(13) 0.0323(5) Uani 1 1 d . . . . .
O10 O 0.33594(16) 0.33264(11) 0.70986(12) 0.0300(5) Uani 1 1 d . . . . .
O11 O 0.19061(18) 0.37451(14) 0.66918(16) 0.0537(7) Uani 1 1 d . . . . .
N1 N 0.45265(17) 0.20619(12) 0.73243(13) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.58335(17) 0.30769(12) 0.74742(13) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.21665(19) 0.14345(13) 0.65244(15) 0.0286(6) Uani 1 1 d . . . . .
N4 N 0.67473(18) 0.45784(13) 0.66996(16) 0.0296(6) Uani 1 1 d D . . . .
N5 N 0.63402(19) 0.23139(14) 0.57330(15) 0.0285(6) Uani 1 1 d . . . . .
N6 N 0.43059(18) 0.31820(14) 0.45093(16) 0.0305(6) Uani 1 1 d . . . . .
N7 N 0.2722(2) 0.35587(13) 0.65555(17) 0.0327(6) Uani 1 1 d . . . . .
C1 C 0.3856(2) 0.15723(14) 0.72482(17) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.3928(2) 0.10168(15) 0.77476(18) 0.0265(7) Uani 1 1 d . . . . .
H2 H 0.346457 0.066138 0.766048 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4672(2) 0.09933(15) 0.83604(18) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.472740 0.061876 0.870246 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5354(2) 0.15177(15) 0.84889(18) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.6122(2) 0.15580(17) 0.91483(19) 0.0339(8) Uani 1 1 d . . . . .
H5 H 0.618711 0.120841 0.952525 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6745(2) 0.20756(17) 0.92415(18) 0.0325(7) Uani 1 1 d . . . . .
H6 H 0.724184 0.208817 0.968359 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6674(2) 0.26147(16) 0.86829(18) 0.0277(7) Uani 1 1 d . . . . .
C8 C 0.7285(2) 0.31800(17) 0.87588(19) 0.0334(8) Uani 1 1 d . . . . .
H8 H 0.778725 0.321827 0.919489 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7161(2) 0.36787(17) 0.82074(18) 0.0313(7) Uani 1 1 d . . . . .
H9 H 0.756747 0.406548 0.826323 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6426(2) 0.36096(15) 0.75600(17) 0.0237(6) Uani 1 1 d . . . . .
C11 C 0.5946(2) 0.25896(15) 0.80262(17) 0.0226(6) Uani 1 1 d . . . . .
C12 C 0.5260(2) 0.20392(15) 0.79353(16) 0.0217(6) Uani 1 1 d . . . . .
C13 C 0.3067(2) 0.17099(14) 0.65617(18) 0.0241(6) Uani 1 1 d . . . . .
C14 C 0.1800(2) 0.10802(17) 0.7171(2) 0.0338(8) Uani 1 1 d . . . . .
C15 C 0.1676(3) 0.14298(17) 0.7858(2) 0.0388(9) Uani 1 1 d . . . . .
C16 C 0.1336(3) 0.1059(2) 0.8462(2) 0.0495(10) Uani 1 1 d . . . . .
H16 H 0.124721 0.127174 0.894391 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1126(3) 0.0383(2) 0.8367(3) 0.0515(11) Uani 1 1 d . . . . .
H17 H 0.089752 0.014088 0.878545 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1244(3) 0.00617(19) 0.7682(2) 0.0463(10) Uani 1 1 d . . . . .
H18 H 0.108651 -0.039882 0.762861 0.056 Uiso 1 1 calc R U . . .
C19 C 0.1592(2) 0.03979(17) 0.7060(2) 0.0389(9) Uani 1 1 d . . . . .
C20 C 0.1765(3) 0.00066(18) 0.6329(2) 0.0423(9) Uani 1 1 d . . . . .
H20 H 0.200468 0.032574 0.594603 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2549(3) -0.0534(2) 0.6502(2) 0.0524(10) Uani 1 1 d . . . . .
H21A H 0.316265 -0.033576 0.676478 0.079 Uiso 1 1 calc R U . . .
H21B H 0.268099 -0.074217 0.600822 0.079 Uiso 1 1 calc R U . . .
H21C H 0.230945 -0.087273 0.684511 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0812(3) -0.0320(2) 0.5930(3) 0.0736(14) Uani 1 1 d . . . . .
H22A H 0.053860 -0.061421 0.630543 0.110 Uiso 1 1 calc R U . . .
H22B H 0.096292 -0.058004 0.547618 0.110 Uiso 1 1 calc R U . . .
H22C H 0.032585 0.002694 0.575434 0.110 Uiso 1 1 calc R U . . .
C23 C 0.1894(3) 0.21753(18) 0.7992(2) 0.0447(9) Uani 1 1 d . . . . .
H23 H 0.213446 0.235754 0.750621 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0968(3) 0.2562(2) 0.8134(3) 0.0633(13) Uani 1 1 d . . . . .
H24A H 0.042813 0.246007 0.771606 0.095 Uiso 1 1 calc R U . . .
H24B H 0.110920 0.304097 0.813445 0.095 Uiso 1 1 calc R U . . .
H24C H 0.076945 0.243335 0.864382 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2713(3) 0.2310(2) 0.8701(2) 0.0504(10) Uani 1 1 d . . . . .
H25A H 0.247959 0.215448 0.918797 0.076 Uiso 1 1 calc R U . . .
H25B H 0.285095 0.278890 0.873960 0.076 Uiso 1 1 calc R U . . .
H25C H 0.332030 0.207003 0.861900 0.076 Uiso 1 1 calc R U . . .
C26 C 0.1438(2) 0.15770(18) 0.5826(2) 0.0397(9) Uani 1 1 d . . . . .
H26A H 0.102486 0.117559 0.569938 0.048 Uiso 1 1 calc R U . . .
H26B H 0.180155 0.166950 0.537200 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0770(3) 0.2158(2) 0.5939(3) 0.0623(12) Uani 1 1 d . . . . .
H27A H 0.031324 0.222883 0.545600 0.093 Uiso 1 1 calc R U . . .
H27B H 0.117235 0.255899 0.605756 0.093 Uiso 1 1 calc R U . . .
H27C H 0.038871 0.206351 0.637514 0.093 Uiso 1 1 calc R U . . .
C28 C 0.6141(2) 0.41012(14) 0.68914(17) 0.0227(6) Uani 1 1 d . . . . .
C29 C 0.7728(2) 0.47124(16) 0.71114(19) 0.0302(7) Uani 1 1 d . . . . .
C30 C 0.8540(2) 0.43376(16) 0.69237(19) 0.0309(7) Uani 1 1 d . . . . .
C31 C 0.9453(2) 0.44666(18) 0.7363(2) 0.0380(9) Uani 1 1 d . . . . .
H31 H 1.001704 0.421339 0.726690 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9557(3) 0.49545(19) 0.7935(2) 0.0426(9) Uani 1 1 d . . . . .
H32 H 1.018829 0.503248 0.822667 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8753(3) 0.53291(18) 0.8086(2) 0.0408(9) Uani 1 1 d . . . . .
H33 H 0.884004 0.566660 0.847789 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7814(2) 0.52218(17) 0.7675(2) 0.0358(8) Uani 1 1 d . . . . .
C35 C 0.8452(3) 0.38046(18) 0.6290(2) 0.0400(9) Uani 1 1 d . . . . .
H35 H 0.776134 0.382094 0.600771 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8626(3) 0.31059(19) 0.6637(3) 0.0558(11) Uani 1 1 d . . . . .
H36A H 0.930338 0.307527 0.690977 0.084 Uiso 1 1 calc R U . . .
H36B H 0.853622 0.277514 0.621324 0.084 Uiso 1 1 calc R U . . .
H36C H 0.815036 0.301955 0.701058 0.084 Uiso 1 1 calc R U . . .
C37 C 0.9178(3) 0.3931(2) 0.5682(3) 0.0622(12) Uani 1 1 d . . . . .
H37A H 0.907682 0.438216 0.546780 0.093 Uiso 1 1 calc R U . . .
H37B H 0.905792 0.360499 0.525535 0.093 Uiso 1 1 calc R U . . .
H37C H 0.986216 0.388638 0.593833 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6945(3) 0.56387(19) 0.7869(3) 0.0545(11) Uani 1 1 d D . . . .
H38 H 0.632639 0.549635 0.753086 0.065 Uiso 0.75 1 calc R U P A 1
H38A H 0.644000 0.553848 0.740732 0.065 Uiso 0.25 1 calc R U P B 2
C39 C 0.7128(3) 0.63773(18) 0.7743(2) 0.0502(10) Uani 1 1 d . . . . .
H39A H 0.769846 0.652496 0.810893 0.075 Uiso 1 1 calc R U . . .
H39B H 0.653841 0.663234 0.783678 0.075 Uiso 1 1 calc R U . . .
H39C H 0.726438 0.645005 0.720105 0.075 Uiso 1 1 calc R U . . .
C40 C 0.6805(5) 0.5550(4) 0.8758(4) 0.068(2) Uani 0.75 1 d D . P C 1
H40A H 0.666587 0.508090 0.886081 0.102 Uiso 0.75 1 calc R U P C 1
H40B H 0.624911 0.582621 0.888009 0.102 Uiso 0.75 1 calc R U P C 1
H40C H 0.741298 0.568726 0.908791 0.102 Uiso 0.75 1 calc R U P C 1
C40A C 0.6401(17) 0.5415(13) 0.8540(11) 0.068(2) Uani 0.25 1 d D . P C 2
H40D H 0.604576 0.499877 0.839630 0.102 Uiso 0.25 1 calc R U P C 2
H40E H 0.592512 0.575931 0.865001 0.102 Uiso 0.25 1 calc R U P C 2
H40F H 0.687919 0.534147 0.900991 0.102 Uiso 0.25 1 calc R U P C 2
C41 C 0.6400(11) 0.4937(6) 0.5927(7) 0.036(3) Uani 0.5 1 d D . P D 1
H41A H 0.601181 0.461845 0.556933 0.043 Uiso 0.5 1 calc R U P D 1
H41B H 0.594736 0.530251 0.603656 0.043 Uiso 0.5 1 calc R U P D 1
C41A C 0.6378(12) 0.5109(6) 0.6129(7) 0.034(3) Uani 0.5 1 d D . P D 2
H41C H 0.565681 0.517748 0.613109 0.041 Uiso 0.5 1 calc R U P D 2
H41D H 0.672441 0.553495 0.626760 0.041 Uiso 0.5 1 calc R U P D 2
C42 C 0.7211(6) 0.5223(4) 0.5510(5) 0.0520(16) Uani 0.5 1 d D . P D 1
H42A H 0.691723 0.546263 0.503914 0.078 Uiso 0.5 1 calc R U P D 1
H42B H 0.763225 0.486119 0.535611 0.078 Uiso 0.5 1 calc R U P D 1
H42C H 0.761218 0.553102 0.586118 0.078 Uiso 0.5 1 calc R U P D 1
C42A C 0.6586(7) 0.4879(4) 0.5344(5) 0.0520(16) Uani 0.5 1 d D . P D 2
H42D H 0.629578 0.519375 0.494153 0.078 Uiso 0.5 1 calc R U P D 2
H42E H 0.629458 0.443685 0.523664 0.078 Uiso 0.5 1 calc R U P D 2
H42F H 0.730546 0.485591 0.533444 0.078 Uiso 0.5 1 calc R U P D 2
N8 N 0.3763(4) 0.0580(2) 0.5317(3) 0.0964(16) Uani 1 1 d . . . . .
C43 C 0.5076(3) 0.1088(2) 0.4551(2) 0.0601(12) Uani 1 1 d . . . . .
H43A H 0.497758 0.092730 0.400687 0.090 Uiso 1 1 calc R U . . .
H43B H 0.573809 0.095803 0.479878 0.090 Uiso 1 1 calc R U . . .
H43C H 0.501796 0.157520 0.455488 0.090 Uiso 1 1 calc R U . . .
C44 C 0.4334(3) 0.0800(2) 0.4981(3) 0.0549(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.4387(19) . ?
Eu1 O2 2.401(2) . ?
Eu1 O3 2.482(2) . ?
Eu1 O4 2.514(2) . ?
Eu1 O6 2.457(2) . ?
Eu1 O7 2.550(2) . ?
Eu1 O9 2.495(2) . ?
Eu1 O10 2.499(2) . ?
Eu1 N1 2.625(2) . ?
Eu1 N2 2.601(2) . ?
Eu1 N5 2.923(3) . ?
Eu1 N7 2.921(3) . ?
O1 C13 1.247(3) . ?
O2 C28 1.248(3) . ?
O3 N5 1.285(3) . ?
O4 N5 1.271(3) . ?
O5 N5 1.221(3) . ?
O6 N6 1.279(3) . ?
O7 N6 1.258(3) . ?
O8 N6 1.222(3) . ?
O9 N7 1.271(3) . ?
O10 N7 1.277(3) . ?
O11 N7 1.219(3) . ?
N1 C1 1.334(4) . ?
N1 C12 1.352(3) . ?
N2 C10 1.335(4) . ?
N2 C11 1.356(4) . ?
N3 C13 1.336(4) . ?
N3 C14 1.456(4) . ?
N3 C26 1.481(4) . ?
N4 C28 1.330(4) . ?
N4 C29 1.452(4) . ?
N4 C41 1.528(12) . ?
N4 C41A 1.489(12) . ?
C1 C2 1.401(4) . ?
C1 C13 1.514(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(4) . ?
C4 C5 1.441(4) . ?
C4 C12 1.407(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.336(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.439(4) . ?
C7 C8 1.401(4) . ?
C7 C11 1.403(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(4) . ?
C10 C28 1.525(4) . ?
C11 C12 1.440(4) . ?
C14 C15 1.399(5) . ?
C14 C19 1.406(5) . ?
C15 C16 1.399(5) . ?
C15 C23 1.536(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(5) . ?
C19 C20 1.521(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.523(5) . ?
C20 C22 1.532(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.523(5) . ?
C23 C25 1.564(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.504(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.404(4) . ?
C29 C34 1.401(5) . ?
C30 C31 1.392(4) . ?
C30 C35 1.518(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 C38 1.517(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.529(5) . ?
C35 C37 1.542(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 H38A 1.0000 . ?
C38 C39 1.522(5) . ?
C38 C40 1.568(7) . ?
C38 C40A 1.511(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.500(12) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.481(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
N8 C44 1.113(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.442(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 83.36(7) . . ?
O1 Eu1 O4 128.44(7) . . ?
O1 Eu1 O6 68.96(7) . . ?
O1 Eu1 O7 111.47(7) . . ?
O1 Eu1 O9 74.72(7) . . ?
O1 Eu1 O10 76.15(7) . . ?
O1 Eu1 N1 61.57(7) . . ?
O1 Eu1 N2 123.44(7) . . ?
O1 Eu1 N5 105.27(7) . . ?
O1 Eu1 N7 71.96(7) . . ?
O2 Eu1 O1 157.64(7) . . ?
O2 Eu1 O3 118.48(7) . . ?
O2 Eu1 O4 73.36(7) . . ?
O2 Eu1 O6 118.99(7) . . ?
O2 Eu1 O7 68.91(7) . . ?
O2 Eu1 O9 85.50(7) . . ?
O2 Eu1 O10 83.40(7) . . ?
O2 Eu1 N1 120.10(7) . . ?
O2 Eu1 N2 61.59(7) . . ?
O2 Eu1 N5 97.08(7) . . ?
O2 Eu1 N7 85.69(7) . . ?
O3 Eu1 O4 51.33(7) . . ?
O3 Eu1 O7 106.66(7) . . ?
O3 Eu1 O9 152.51(7) . . ?
O3 Eu1 O10 138.52(7) . . ?
O3 Eu1 N1 67.16(7) . . ?
O3 Eu1 N2 78.90(7) . . ?
O3 Eu1 N5 25.90(7) . . ?
O3 Eu1 N7 153.47(7) . . ?
O4 Eu1 O7 68.42(7) . . ?
O4 Eu1 N1 110.14(7) . . ?
O4 Eu1 N2 75.71(7) . . ?
O4 Eu1 N5 25.65(7) . . ?
O4 Eu1 N7 155.01(7) . . ?
O6 Eu1 O3 74.97(7) . . ?
O6 Eu1 O4 75.71(7) . . ?
O6 Eu1 O7 51.03(7) . . ?
O6 Eu1 O9 81.72(7) . . ?
O6 Eu1 O10 127.41(7) . . ?
O6 Eu1 N1 119.54(7) . . ?
O6 Eu1 N2 149.46(7) . . ?
O6 Eu1 N5 71.24(7) . . ?
O6 Eu1 N7 104.00(8) . . ?
O7 Eu1 N1 170.53(7) . . ?
O7 Eu1 N2 125.03(7) . . ?
O7 Eu1 N5 85.72(7) . . ?
O7 Eu1 N7 91.67(8) . . ?
O9 Eu1 O4 135.64(7) . . ?
O9 Eu1 O7 67.66(7) . . ?
O9 Eu1 O10 51.26(7) . . ?
O9 Eu1 N1 114.21(7) . . ?
O9 Eu1 N2 127.15(7) . . ?
O9 Eu1 N5 150.44(7) . . ?
O9 Eu1 N7 25.61(7) . . ?
O10 Eu1 O4 153.89(7) . . ?
O10 Eu1 O7 114.30(7) . . ?
O10 Eu1 N1 71.37(7) . . ?
O10 Eu1 N2 82.94(7) . . ?
O10 Eu1 N5 158.28(7) . . ?
O10 Eu1 N7 25.77(7) . . ?
N1 Eu1 N5 90.02(7) . . ?
N1 Eu1 N7 91.96(8) . . ?
N2 Eu1 N1 62.01(7) . . ?
N2 Eu1 N5 78.33(7) . . ?
N2 Eu1 N7 106.44(7) . . ?
N7 Eu1 N5 175.21(7) . . ?
C13 O1 Eu1 126.10(19) . . ?
C28 O2 Eu1 122.93(18) . . ?
N5 O3 Eu1 96.57(16) . . ?
N5 O4 Eu1 95.43(16) . . ?
N6 O6 Eu1 98.06(17) . . ?
N6 O7 Eu1 94.16(17) . . ?
N7 O9 Eu1 96.32(16) . . ?
N7 O10 Eu1 95.95(17) . . ?
C1 N1 Eu1 120.58(18) . . ?
C1 N1 C12 118.6(2) . . ?
C12 N1 Eu1 120.29(18) . . ?
C10 N2 Eu1 119.53(18) . . ?
C10 N2 C11 119.1(2) . . ?
C11 N2 Eu1 121.20(18) . . ?
C13 N3 C14 124.3(3) . . ?
C13 N3 C26 118.3(3) . . ?
C14 N3 C26 116.9(3) . . ?
C28 N4 C29 124.9(3) . . ?
C28 N4 C41 114.8(6) . . ?
C28 N4 C41A 120.6(7) . . ?
C29 N4 C41 119.9(6) . . ?
C29 N4 C41A 113.6(7) . . ?
O3 N5 Eu1 57.54(13) . . ?
O4 N5 Eu1 58.92(14) . . ?
O4 N5 O3 115.7(2) . . ?
O5 N5 Eu1 171.1(2) . . ?
O5 N5 O3 121.5(3) . . ?
O5 N5 O4 122.8(3) . . ?
O6 N6 Eu1 56.28(14) . . ?
O7 N6 Eu1 60.44(15) . . ?
O7 N6 O6 116.6(2) . . ?
O8 N6 Eu1 175.3(2) . . ?
O8 N6 O6 121.2(3) . . ?
O8 N6 O7 122.2(3) . . ?
O9 N7 Eu1 58.07(14) . . ?
O9 N7 O10 115.9(2) . . ?
O10 N7 Eu1 58.28(14) . . ?
O11 N7 Eu1 173.2(2) . . ?
O11 N7 O9 122.6(3) . . ?
O11 N7 O10 121.4(3) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 C13 110.5(2) . . ?
C2 C1 C13 127.4(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 124.4(3) . . ?
C3 C4 C12 116.7(3) . . ?
C12 C4 C5 118.9(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 123.9(3) . . ?
C8 C7 C11 116.9(3) . . ?
C11 C7 C6 119.2(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 C28 110.0(2) . . ?
C9 C10 C28 128.3(3) . . ?
N2 C11 C7 122.7(3) . . ?
N2 C11 C12 117.5(3) . . ?
C7 C11 C12 119.7(3) . . ?
N1 C12 C4 122.9(3) . . ?
N1 C12 C11 117.5(3) . . ?
C4 C12 C11 119.6(3) . . ?
O1 C13 N3 121.5(3) . . ?
O1 C13 C1 117.4(3) . . ?
N3 C13 C1 121.1(3) . . ?
C15 C14 N3 119.0(3) . . ?
C15 C14 C19 124.0(3) . . ?
C19 C14 N3 117.0(3) . . ?
C14 C15 C16 116.3(3) . . ?
C14 C15 C23 124.9(3) . . ?
C16 C15 C23 118.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C20 124.4(3) . . ?
C18 C19 C14 116.7(4) . . ?
C18 C19 C20 118.8(3) . . ?
C19 C20 H20 107.9 . . ?
C19 C20 C21 112.5(3) . . ?
C19 C20 C22 112.2(3) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 108.3(3) . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23 108.0 . . ?
C15 C23 C25 112.9(3) . . ?
C24 C23 C15 111.8(3) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 108.0(3) . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C27 113.5(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
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 . . ?
O2 C28 Eu1 38.28(13) . . ?
O2 C28 N4 120.5(3) . . ?
O2 C28 C10 116.5(3) . . ?
N4 C28 Eu1 144.9(2) . . ?
N4 C28 C10 123.0(3) . . ?
C10 C28 Eu1 84.59(16) . . ?
C30 C29 N4 119.2(3) . . ?
C34 C29 N4 117.5(3) . . ?
C34 C29 C30 123.3(3) . . ?
C29 C30 C35 123.2(3) . . ?
C31 C30 C29 116.6(3) . . ?
C31 C30 C35 120.2(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(4) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C38 123.5(3) . . ?
C33 C34 C29 116.9(3) . . ?
C33 C34 C38 119.5(3) . . ?
C30 C35 H35 108.0 . . ?
C30 C35 C36 111.9(3) . . ?
C30 C35 C37 111.6(3) . . ?
C36 C35 H35 108.0 . . ?
C36 C35 C37 109.4(3) . . ?
C37 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 109.6 . . ?
C34 C38 H38A 101.0 . . ?
C34 C38 C39 111.1(3) . . ?
C34 C38 C40 110.0(4) . . ?
C39 C38 H38 109.6 . . ?
C39 C38 H38A 101.0 . . ?
C39 C38 C40 106.9(4) . . ?
C40 C38 H38 109.6 . . ?
C40A C38 C34 118.1(12) . . ?
C40A C38 H38A 101.0 . . ?
C40A C38 C39 120.1(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N4 C41 H41A 108.4 . . ?
N4 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 N4 115.3(10) . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N4 C41A H41C 110.4 . . ?
N4 C41A H41D 110.4 . . ?
H41C C41A H41D 108.6 . . ?
C42A C41A N4 106.7(8) . . ?
C42A C41A H41C 110.4 . . ?
C42A C41A H41D 110.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N8 C44 C43 179.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C13 N3 155.7(2) . . . . ?
Eu1 O1 C13 C1 -22.8(3) . . . . ?
Eu1 O2 C28 N4 141.8(2) . . . . ?
Eu1 O2 C28 C10 -36.7(3) . . . . ?
Eu1 O3 N5 O4 9.7(2) . . . . ?
Eu1 O3 N5 O5 -169.6(2) . . . . ?
Eu1 O4 N5 O3 -9.5(2) . . . . ?
Eu1 O4 N5 O5 169.7(2) . . . . ?
Eu1 O6 N6 O7 3.7(3) . . . . ?
Eu1 O6 N6 O8 -175.3(2) . . . . ?
Eu1 O7 N6 O6 -3.6(3) . . . . ?
Eu1 O7 N6 O8 175.5(3) . . . . ?
Eu1 O9 N7 O10 7.3(3) . . . . ?
Eu1 O9 N7 O11 -172.0(3) . . . . ?
Eu1 O10 N7 O9 -7.2(3) . . . . ?
Eu1 O10 N7 O11 172.0(3) . . . . ?
Eu1 N1 C1 C2 166.9(2) . . . . ?
Eu1 N1 C1 C13 -12.1(3) . . . . ?
Eu1 N1 C12 C4 -170.5(2) . . . . ?
Eu1 N1 C12 C11 11.6(3) . . . . ?
Eu1 N2 C10 C9 -175.8(2) . . . . ?
Eu1 N2 C10 C28 6.5(3) . . . . ?
Eu1 N2 C11 C7 174.5(2) . . . . ?
Eu1 N2 C11 C12 -7.5(3) . . . . ?
N1 C1 C2 C3 4.1(4) . . . . ?
N1 C1 C13 O1 21.6(4) . . . . ?
N1 C1 C13 N3 -156.8(3) . . . . ?
N2 C10 C28 Eu1 -4.6(2) . . . . ?
N2 C10 C28 O2 17.3(4) . . . . ?
N2 C10 C28 N4 -161.1(3) . . . . ?
N2 C11 C12 N1 -2.7(4) . . . . ?
N2 C11 C12 C4 179.3(3) . . . . ?
N3 C14 C15 C16 -179.1(3) . . . . ?
N3 C14 C15 C23 0.2(5) . . . . ?
N3 C14 C19 C18 179.8(3) . . . . ?
N3 C14 C19 C20 2.7(5) . . . . ?
N4 C29 C30 C31 -177.1(3) . . . . ?
N4 C29 C30 C35 1.7(5) . . . . ?
N4 C29 C34 C33 177.7(3) . . . . ?
N4 C29 C34 C38 -0.5(5) . . . . ?
C1 N1 C12 C4 0.8(4) . . . . ?
C1 N1 C12 C11 -177.1(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C1 C13 O1 -157.4(3) . . . . ?
C2 C1 C13 N3 24.2(5) . . . . ?
C2 C3 C4 C5 175.7(3) . . . . ?
C2 C3 C4 C12 -3.3(4) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
C3 C4 C12 N1 3.0(4) . . . . ?
C3 C4 C12 C11 -179.1(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C4 C12 N1 -176.1(3) . . . . ?
C5 C4 C12 C11 1.7(4) . . . . ?
C5 C6 C7 C8 178.1(3) . . . . ?
C5 C6 C7 C11 -0.7(5) . . . . ?
C6 C7 C8 C9 -178.9(3) . . . . ?
C6 C7 C11 N2 -179.9(3) . . . . ?
C6 C7 C11 C12 2.2(4) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C7 C11 C12 N1 175.3(3) . . . . ?
C7 C11 C12 C4 -2.7(4) . . . . ?
C8 C7 C11 N2 1.2(4) . . . . ?
C8 C7 C11 C12 -176.7(3) . . . . ?
C8 C9 C10 N2 1.2(5) . . . . ?
C8 C9 C10 C28 178.4(3) . . . . ?
C9 C10 C28 Eu1 178.0(3) . . . . ?
C9 C10 C28 O2 -160.2(3) . . . . ?
C9 C10 C28 N4 21.4(5) . . . . ?
C10 N2 C11 C7 -1.1(4) . . . . ?
C10 N2 C11 C12 176.9(3) . . . . ?
C11 N2 C10 C9 -0.1(4) . . . . ?
C11 N2 C10 C28 -177.8(2) . . . . ?
C11 C7 C8 C9 -0.1(5) . . . . ?
C12 N1 C1 C2 -4.4(4) . . . . ?
C12 N1 C1 C13 176.5(2) . . . . ?
C12 C4 C5 C6 -0.3(5) . . . . ?
C13 N3 C14 C15 64.2(4) . . . . ?
C13 N3 C14 C19 -115.8(3) . . . . ?
C13 N3 C26 C27 -93.4(4) . . . . ?
C13 C1 C2 C3 -177.1(3) . . . . ?
C14 N3 C13 O1 -167.7(3) . . . . ?
C14 N3 C13 C1 10.7(4) . . . . ?
C14 N3 C26 C27 78.1(4) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C14 C15 C23 C24 118.8(4) . . . . ?
C14 C15 C23 C25 -119.2(4) . . . . ?
C14 C19 C20 C21 115.4(4) . . . . ?
C14 C19 C20 C22 -122.2(4) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
C15 C14 C19 C20 -177.3(3) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C15 C23 C24 -61.9(5) . . . . ?
C16 C15 C23 C25 60.0(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C14 -0.8(5) . . . . ?
C17 C18 C19 C20 176.5(3) . . . . ?
C18 C19 C20 C21 -61.7(4) . . . . ?
C18 C19 C20 C22 60.7(5) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
C19 C14 C15 C23 -179.7(3) . . . . ?
C23 C15 C16 C17 179.9(3) . . . . ?
C26 N3 C13 O1 3.1(4) . . . . ?
C26 N3 C13 C1 -178.5(3) . . . . ?
C26 N3 C14 C15 -106.8(4) . . . . ?
C26 N3 C14 C19 73.2(4) . . . . ?
C28 N4 C29 C30 83.6(4) . . . . ?
C28 N4 C29 C34 -97.2(4) . . . . ?
C28 N4 C41 C42 -152.4(7) . . . . ?
C28 N4 C41A C42A -93.3(10) . . . . ?
C29 N4 C28 Eu1 -139.2(3) . . . . ?
C29 N4 C28 O2 179.0(3) . . . . ?
C29 N4 C28 C10 -2.6(5) . . . . ?
C29 N4 C41 C42 20.1(11) . . . . ?
C29 N4 C41A C42A 97.6(10) . . . . ?
C29 C30 C31 C32 -2.1(5) . . . . ?
C29 C30 C35 C36 -111.6(4) . . . . ?
C29 C30 C35 C37 125.5(4) . . . . ?
C29 C34 C38 C39 -122.1(4) . . . . ?
C29 C34 C38 C40 119.7(4) . . . . ?
C29 C34 C38 C40A 93.3(11) . . . . ?
C30 C29 C34 C33 -3.1(5) . . . . ?
C30 C29 C34 C38 178.7(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C31 C30 C35 C36 67.2(4) . . . . ?
C31 C30 C35 C37 -55.8(4) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 C29 0.7(5) . . . . ?
C32 C33 C34 C38 179.1(3) . . . . ?
C33 C34 C38 C39 59.6(5) . . . . ?
C33 C34 C38 C40 -58.5(5) . . . . ?
C33 C34 C38 C40A -85.0(11) . . . . ?
C34 C29 C30 C31 3.7(5) . . . . ?
C34 C29 C30 C35 -177.5(3) . . . . ?
C35 C30 C31 C32 179.1(3) . . . . ?
C41 N4 C28 Eu1 33.0(7) . . . . ?
C41 N4 C28 O2 -8.8(6) . . . . ?
C41 N4 C28 C10 169.5(5) . . . . ?
C41 N4 C29 C30 -88.2(6) . . . . ?
C41 N4 C29 C34 91.0(6) . . . . ?
C41A N4 C28 Eu1 53.1(7) . . . . ?
C41A N4 C28 O2 11.3(6) . . . . ?
C41A N4 C28 C10 -170.4(5) . . . . ?
C41A N4 C29 C30 -107.9(5) . . . . ?
C41A N4 C29 C34 71.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
