# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_I95ZB139_0m_c
_audit_block_doi                 10.5517/ccdc.csd.cc2ck6nt
_database_code_depnum_ccdc_archive 'CCDC 2191286'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 Dy N2 O9'
_chemical_formula_sum            'C39 H35 Dy N2 O9'
_chemical_formula_weight         838.19

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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.0246(2)
_cell_length_b                   23.5732(10)
_cell_length_c                   12.3531(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.095(2)
_cell_angle_gamma                90
_cell_volume                     1721.59(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9514
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.50

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28087
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7067
_reflns_number_gt                6797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.990

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.2315P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(15)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7067
_refine_ls_number_parameters     452
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_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
Dy1 Dy 0.86760(4) 0.50229(2) 0.26916(2) 0.00933(8) Uani 1 1 d . . . . .
O1 O 0.6452(9) 0.4494(2) 0.1141(5) 0.0148(11) Uani 1 1 d . . . . .
O2 O 0.9781(9) 0.4133(2) 0.1893(4) 0.0128(11) Uani 1 1 d . . . . .
O3 O 0.8907(10) 0.3243(2) 0.0321(5) 0.0204(12) Uani 1 1 d . . . . .
O4 O 0.8613(10) 0.5613(2) 0.4264(5) 0.0163(12) Uani 1 1 d . . . . .
O5 O 1.0946(9) 0.5881(2) 0.3190(4) 0.0136(11) Uani 1 1 d . . . . .
O6 O 1.3352(10) 0.6430(2) 0.5138(5) 0.0220(13) Uani 1 1 d . . . . .
O7 O 0.4903(7) 0.4972(3) 0.2963(4) 0.0117(6) Uani 1 1 d . . . . .
O8 O 0.2098(8) 0.4717(2) 0.3797(4) 0.0117(6) Uani 1 1 d . . . . .
O9 O 0.7712(9) 0.4250(2) 0.3924(5) 0.0117(6) Uani 1 1 d . . . . .
N1 N 0.6693(11) 0.5875(3) 0.1705(5) 0.0112(13) Uani 1 1 d . . . . .
N2 N 1.0138(11) 0.5337(3) 0.1006(5) 0.0133(13) Uani 1 1 d . . . . .
C1 C 0.7831(14) 0.4092(3) 0.1261(7) 0.0101(16) Uani 1 1 d . . . . .
C2 C 0.7136(15) 0.3532(4) 0.0695(8) 0.0134(19) Uani 1 1 d . . . . .
H2 H 0.586887 0.359975 0.005543 0.016 Uiso 1 1 calc R U . . .
C3 C 0.6304(13) 0.3154(3) 0.1529(7) 0.0149(16) Uani 1 1 d . . . . .
C4 C 0.4314(17) 0.3292(4) 0.1887(9) 0.017(2) Uani 1 1 d . . . . .
H4 H 0.343104 0.360498 0.156652 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3608(14) 0.2976(3) 0.2708(8) 0.0220(17) Uani 1 1 d . . . . .
H5 H 0.227149 0.307842 0.296169 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4870(15) 0.2506(4) 0.3161(7) 0.0225(18) Uani 1 1 d . . . . .
H6 H 0.438874 0.228497 0.371571 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6833(15) 0.2366(3) 0.2790(8) 0.0232(18) Uani 1 1 d . . . . .
H7 H 0.770089 0.204723 0.309208 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7533(14) 0.2689(3) 0.1983(7) 0.0172(16) Uani 1 1 d . . . . .
H8 H 0.887975 0.258828 0.173595 0.021 Uiso 1 1 calc R U . . .
C9 C 0.9747(19) 0.3551(5) -0.0506(8) 0.028(2) Uani 1 1 d . . . . .
H9A H 1.095736 0.333396 -0.074116 0.042 Uiso 1 1 calc R U . . .
H9B H 1.034229 0.391767 -0.020650 0.042 Uiso 1 1 calc R U . . .
H9C H 0.851830 0.361455 -0.114038 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0092(13) 0.5944(3) 0.4044(7) 0.0140(15) Uani 1 1 d . . . . .
C11 C 1.0951(13) 0.6428(3) 0.4841(7) 0.0171(16) Uani 1 1 d . . . . .
H11 H 1.030267 0.638378 0.552306 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0187(14) 0.6987(3) 0.4303(7) 0.0170(16) Uani 1 1 d . . . . .
C13 C 1.1590(16) 0.7284(4) 0.3741(8) 0.0263(19) Uani 1 1 d . . . . .
H13 H 1.306363 0.714418 0.372774 0.032 Uiso 1 1 calc R U . . .
C14 C 1.0855(17) 0.7784(4) 0.3196(8) 0.031(2) Uani 1 1 d . . . . .
H14 H 1.182506 0.798174 0.280284 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8727(16) 0.7999(4) 0.3218(8) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.822318 0.834021 0.284171 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7358(16) 0.7708(4) 0.3794(10) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.590188 0.785476 0.382264 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8054(15) 0.7202(4) 0.4338(9) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.707892 0.700622 0.472920 0.033 Uiso 1 1 calc R U . . .
C18 C 1.4222(16) 0.5928(4) 0.5707(9) 0.028(2) Uani 1 1 d . . . . .
H18A H 1.378945 0.559787 0.523132 0.042 Uiso 1 1 calc R U . . .
H18B H 1.360102 0.588896 0.638052 0.042 Uiso 1 1 calc R U . . .
H18C H 1.587480 0.595222 0.590141 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4119(13) 0.4702(3) 0.3651(6) 0.0116(14) Uani 1 1 d . . . . .
C20 C 0.5681(11) 0.4276(3) 0.4363(6) 0.0097(14) Uani 1 1 d . . . . .
H20 H 0.494209 0.389477 0.427721 0.012 Uiso 1 1 calc R U . . .
C21 C 0.6149(12) 0.4432(3) 0.5578(6) 0.0127(15) Uani 1 1 d . . . . .
C22 C 0.8174(13) 0.4702(3) 0.6064(7) 0.0171(16) Uani 1 1 d . . . . .
H22 H 0.928793 0.477918 0.563468 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8555(15) 0.4855(3) 0.7165(7) 0.024(2) Uani 1 1 d . . . . .
H23 H 0.993419 0.503539 0.748725 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6924(16) 0.4747(4) 0.7808(7) 0.0263(19) Uani 1 1 d . . . . .
H24 H 0.717312 0.485711 0.856154 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4939(15) 0.4475(4) 0.7325(7) 0.0253(19) Uani 1 1 d . . . . .
H25 H 0.382584 0.439498 0.775308 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4562(15) 0.4320(4) 0.6224(8) 0.0203(18) Uani 1 1 d . . . . .
H26 H 0.319391 0.413259 0.590802 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8973(13) 0.3738(3) 0.4245(7) 0.0140(16) Uani 1 1 d . . . . .
H27A H 0.806890 0.340858 0.394182 0.021 Uiso 1 1 calc R U . . .
H27B H 0.932451 0.371098 0.505173 0.021 Uiso 1 1 calc R U . . .
H27C H 1.038233 0.374536 0.396034 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5021(12) 0.6146(3) 0.2054(7) 0.0152(16) Uani 1 1 d . . . . .
H28 H 0.447432 0.599193 0.266344 0.018 Uiso 1 1 calc R U . . .
C29 C 0.4018(17) 0.6647(4) 0.1568(9) 0.018(2) Uani 1 1 d . . . . .
H29 H 0.279333 0.681874 0.182849 0.022 Uiso 1 1 calc R U . . .
C30 C 0.4848(14) 0.6885(3) 0.0708(7) 0.0186(17) Uani 1 1 d . . . . .
H30 H 0.422500 0.722841 0.038003 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6635(15) 0.6613(4) 0.0315(8) 0.0143(19) Uani 1 1 d . . . . .
C32 C 0.7499(15) 0.6816(3) -0.0610(7) 0.0223(18) Uani 1 1 d . . . . .
H32 H 0.690545 0.715599 -0.096714 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9151(16) 0.6533(4) -0.0988(8) 0.020(2) Uani 1 1 d . . . . .
H33 H 0.967883 0.667217 -0.161526 0.023 Uiso 1 1 calc R U . . .
C34 C 1.0109(13) 0.6027(3) -0.0453(6) 0.0134(15) Uani 1 1 d . . . . .
C35 C 1.1918(13) 0.5734(3) -0.0788(7) 0.0172(16) Uani 1 1 d . . . . .
H35 H 1.252889 0.586834 -0.139504 0.021 Uiso 1 1 calc R U . . .
C36 C 1.2767(13) 0.5262(3) -0.0236(6) 0.0158(15) Uani 1 1 d . . . . .
H36 H 1.395531 0.505648 -0.046094 0.019 Uiso 1 1 calc R U . . .
C37 C 1.1869(11) 0.5080(5) 0.0677(6) 0.0120(16) Uani 1 1 d . . . . .
H37 H 1.252707 0.475777 0.107817 0.014 Uiso 1 1 calc R U . . .
C38 C 0.9297(12) 0.5814(3) 0.0454(6) 0.0120(15) Uani 1 1 d . . . . .
C39 C 0.7497(13) 0.6116(4) 0.0835(7) 0.0099(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
Dy1 O8 2.356(5) 1_655 ?
Dy1 O7 2.363(4) . ?
Dy1 O4 2.396(6) . ?
Dy1 O5 2.452(5) . ?
Dy1 O1 2.456(5) . ?
Dy1 O2 2.463(5) . ?
Dy1 O9 2.514(5) . ?
Dy1 N2 2.523(6) . ?
Dy1 N1 2.527(6) . ?
Dy1 C10 2.772(8) . ?
Dy1 C1 2.802(9) . ?
O1 C1 1.251(10) . ?
O2 C1 1.283(10) . ?
O3 C2 1.416(10) . ?
O3 C9 1.424(11) . ?
O4 C10 1.253(9) . ?
O5 C10 1.268(9) . ?
O6 C11 1.422(10) . ?
O6 C18 1.423(11) . ?
O7 C19 1.227(9) . ?
O8 C19 1.265(9) . ?
O9 C20 1.431(8) . ?
O9 C27 1.440(8) . ?
N1 C28 1.332(10) . ?
N1 C39 1.384(10) . ?
N2 C37 1.335(10) . ?
N2 C38 1.361(10) . ?
C1 C2 1.514(11) . ?
C2 C3 1.519(12) . ?
C2 H2 1.0000 . ?
C3 C8 1.381(11) . ?
C3 C4 1.394(13) . ?
C4 C5 1.390(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(11) . ?
C11 C12 1.509(11) . ?
C11 H11 1.0000 . ?
C12 C13 1.382(12) . ?
C12 C17 1.390(12) . ?
C13 C14 1.388(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.531(10) . ?
C20 C21 1.518(10) . ?
C20 H20 1.0000 . ?
C21 C26 1.384(11) . ?
C21 C22 1.404(10) . ?
C22 C23 1.383(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.409(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.416(12) . ?
C30 H30 0.9500 . ?
C31 C39 1.388(11) . ?
C31 C32 1.427(13) . ?
C32 C33 1.353(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.431(12) . ?
C33 H33 0.9500 . ?
C34 C38 1.400(11) . ?
C34 C35 1.418(11) . ?
C35 C36 1.353(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.409(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.449(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Dy1 O7 131.33(17) 1_655 . ?
O8 Dy1 O4 81.73(19) 1_655 . ?
O7 Dy1 O4 75.47(19) . . ?
O8 Dy1 O5 73.92(18) 1_655 . ?
O7 Dy1 O5 120.8(2) . . ?
O4 Dy1 O5 54.05(17) . . ?
O8 Dy1 O1 125.60(17) 1_655 . ?
O7 Dy1 O1 71.90(18) . . ?
O4 Dy1 O1 146.71(18) . . ?
O5 Dy1 O1 143.95(18) . . ?
O8 Dy1 O2 72.41(17) 1_655 . ?
O7 Dy1 O2 110.8(2) . . ?
O4 Dy1 O2 150.07(19) . . ?
O5 Dy1 O2 128.45(17) . . ?
O1 Dy1 O2 53.45(17) . . ?
O8 Dy1 O9 72.88(18) 1_655 . ?
O7 Dy1 O9 62.38(19) . . ?
O4 Dy1 O9 83.57(19) . . ?
O5 Dy1 O9 128.95(19) . . ?
O1 Dy1 O9 87.11(19) . . ?
O2 Dy1 O9 74.74(18) . . ?
O8 Dy1 N2 99.35(19) 1_655 . ?
O7 Dy1 N2 129.04(19) . . ?
O4 Dy1 N2 124.18(19) . . ?
O5 Dy1 N2 72.48(19) . . ?
O1 Dy1 N2 74.31(19) . . ?
O2 Dy1 N2 75.82(19) . . ?
O9 Dy1 N2 150.53(19) . . ?
O8 Dy1 N1 143.35(19) 1_655 . ?
O7 Dy1 N1 74.4(2) . . ?
O4 Dy1 N1 81.4(2) . . ?
O5 Dy1 N1 69.80(19) . . ?
O1 Dy1 N1 83.7(2) . . ?
O2 Dy1 N1 128.54(19) . . ?
O9 Dy1 N1 136.51(19) . . ?
N2 Dy1 N1 65.0(2) . . ?
O8 Dy1 C10 75.9(2) 1_655 . ?
O7 Dy1 C10 98.5(2) . . ?
O4 Dy1 C10 26.8(2) . . ?
O5 Dy1 C10 27.2(2) . . ?
O1 Dy1 C10 157.8(2) . . ?
O2 Dy1 C10 146.4(2) . . ?
O9 Dy1 C10 106.4(2) . . ?
N2 Dy1 C10 98.7(2) . . ?
N1 Dy1 C10 74.3(2) . . ?
O8 Dy1 C1 99.1(2) 1_655 . ?
O7 Dy1 C1 89.2(2) . . ?
O4 Dy1 C1 159.5(2) . . ?
O5 Dy1 C1 146.0(2) . . ?
O1 Dy1 C1 26.5(2) . . ?
O2 Dy1 C1 27.2(2) . . ?
O9 Dy1 C1 77.2(2) . . ?
N2 Dy1 C1 76.1(2) . . ?
N1 Dy1 C1 107.9(2) . . ?
C10 Dy1 C1 172.3(2) . . ?
C1 O1 Dy1 92.4(5) . . ?
C1 O2 Dy1 91.3(5) . . ?
C2 O3 C9 112.5(7) . . ?
C10 O4 Dy1 93.6(5) . . ?
C10 O5 Dy1 90.5(4) . . ?
C11 O6 C18 112.6(6) . . ?
C19 O7 Dy1 129.3(5) . . ?
C19 O8 Dy1 133.3(5) . 1_455 ?
C20 O9 C27 112.1(5) . . ?
C20 O9 Dy1 120.8(4) . . ?
C27 O9 Dy1 127.1(4) . . ?
C28 N1 C39 117.0(7) . . ?
C28 N1 Dy1 122.8(5) . . ?
C39 N1 Dy1 119.8(5) . . ?
C37 N2 C38 117.4(7) . . ?
C37 N2 Dy1 122.3(6) . . ?
C38 N2 Dy1 120.0(5) . . ?
O1 C1 O2 121.6(7) . . ?
O1 C1 C2 119.2(8) . . ?
O2 C1 C2 119.1(7) . . ?
O1 C1 Dy1 61.1(4) . . ?
O2 C1 Dy1 61.5(4) . . ?
C2 C1 Dy1 167.0(6) . . ?
O3 C2 C1 114.3(7) . . ?
O3 C2 C3 107.9(7) . . ?
C1 C2 C3 107.2(7) . . ?
O3 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C8 C3 C4 118.9(8) . . ?
C8 C3 C2 121.4(7) . . ?
C4 C3 C2 119.7(8) . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 C8 C7 121.0(8) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 121.8(7) . . ?
O4 C10 C11 119.4(7) . . ?
O5 C10 C11 118.8(7) . . ?
O4 C10 Dy1 59.6(4) . . ?
O5 C10 Dy1 62.2(4) . . ?
C11 C10 Dy1 176.6(6) . . ?
O6 C11 C12 108.6(6) . . ?
O6 C11 C10 111.7(6) . . ?
C12 C11 C10 109.3(7) . . ?
O6 C11 H11 109.0 . . ?
C12 C11 H11 109.0 . . ?
C10 C11 H11 109.0 . . ?
C13 C12 C17 119.3(8) . . ?
C13 C12 C11 120.0(7) . . ?
C17 C12 C11 120.7(8) . . ?
C12 C13 C14 120.3(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.7(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 118.7(9) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.5(8) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 119.5(9) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O8 126.4(7) . . ?
O7 C19 C20 117.5(6) . . ?
O8 C19 C20 116.1(6) . . ?
O9 C20 C21 112.1(6) . . ?
O9 C20 C19 106.7(6) . . ?
C21 C20 C19 112.6(6) . . ?
O9 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
C19 C20 H20 108.4 . . ?
C26 C21 C22 118.7(8) . . ?
C26 C21 C20 120.4(7) . . ?
C22 C21 C20 120.9(7) . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.7(8) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 121.0(8) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 123.6(8) . . ?
N1 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C30 C29 C28 118.7(9) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 119.6(8) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C39 C31 C30 117.7(8) . . ?
C39 C31 C32 119.4(8) . . ?
C30 C31 C32 122.8(8) . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.6(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C38 C34 C35 117.8(7) . . ?
C38 C34 C33 119.9(7) . . ?
C35 C34 C33 122.3(8) . . ?
C36 C35 C34 119.3(7) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.3(8) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N2 C37 C36 123.2(9) . . ?
N2 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N2 C38 C34 122.9(7) . . ?
N2 C38 C39 118.3(7) . . ?
C34 C38 C39 118.8(7) . . ?
N1 C39 C31 123.4(8) . . ?
N1 C39 C38 116.5(7) . . ?
C31 C39 C38 120.2(8) . . ?

_refine_diff_density_max         1.775
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_I95ZB126_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ck6qw
_database_code_depnum_ccdc_archive 'CCDC 2191288'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 N2 O9 Tb'
_chemical_formula_sum            'C39 H35 N2 O9 Tb'
_chemical_formula_weight         834.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.0348(3)
_cell_length_b                   23.6379(12)
_cell_length_c                   12.3125(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.130(2)
_cell_angle_gamma                90
_cell_volume                     1723.34(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      35.39

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.112
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31349
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.087
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7019
_reflns_number_gt                6886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.985

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7019
_refine_ls_number_parameters     463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0123
_refine_ls_R_factor_gt           0.0118
_refine_ls_wR_factor_ref         0.0281
_refine_ls_wR_factor_gt          0.0278
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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
Tb1 Tb 1.13286(2) 0.49232(2) 0.73006(2) 0.00907(3) Uani 1 1 d . . . . .
O1 O 1.1413(3) 0.43247(8) 0.57178(18) 0.0157(4) Uani 1 1 d . . . . .
O2 O 0.9055(3) 0.40655(7) 0.67937(16) 0.0145(4) Uani 1 1 d . . . . .
O3 O 0.6639(3) 0.35164(7) 0.48496(18) 0.0205(4) Uani 1 1 d . . . . .
O4 O 1.0234(3) 0.58124(7) 0.81168(16) 0.0137(4) Uani 1 1 d . . . . .
O5 O 1.3548(3) 0.54520(7) 0.88693(16) 0.0150(4) Uani 1 1 d . . . . .
O6 O 1.1102(3) 0.67019(7) 0.96868(18) 0.0201(4) Uani 1 1 d . . . . .
O7 O 0.7895(3) 0.52322(7) 0.61866(15) 0.0122(4) Uani 1 1 d . . . . .
O8 O 0.5095(2) 0.49595(12) 0.70242(13) 0.0136(3) Uani 1 1 d . . . . .
O9 O 0.2311(3) 0.57017(7) 0.60744(17) 0.0117(4) Uani 1 1 d . . . . .
N1 N 1.3315(4) 0.40657(9) 0.8294(2) 0.0122(4) Uani 1 1 d . . . . .
N2 N 0.9850(3) 0.46052(8) 0.89968(18) 0.0112(4) Uani 1 1 d . . . . .
C1 C 0.9888(4) 0.40041(11) 0.5939(2) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.9031(5) 0.35186(10) 0.5135(2) 0.0160(6) Uani 1 1 d . . . . .
H2 H 0.966976 0.356185 0.444770 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9801(5) 0.29610(10) 0.5683(2) 0.0160(6) Uani 1 1 d . . . . .
C4 C 1.1937(5) 0.27479(12) 0.5656(3) 0.0266(7) Uani 1 1 d . . . . .
H4 H 1.291243 0.294573 0.526790 0.032 Uiso 1 1 calc R U . . .
C5 C 1.2638(5) 0.22462(12) 0.6197(3) 0.0322(8) Uani 1 1 d . . . . .
H5 H 1.409227 0.209987 0.616895 0.039 Uiso 1 1 calc R U . . .
C6 C 1.1262(5) 0.19575(12) 0.6773(3) 0.0256(7) Uani 1 1 d . . . . .
H6 H 1.177034 0.161703 0.715017 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9137(6) 0.21645(13) 0.6802(3) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.817348 0.196596 0.719595 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8406(5) 0.26660(12) 0.6251(3) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.693751 0.280620 0.626635 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5758(5) 0.40168(13) 0.4278(3) 0.0268(7) Uani 1 1 d . . . . .
H9A H 0.633104 0.404968 0.358831 0.040 Uiso 1 1 calc R U . . .
H9B H 0.623302 0.434753 0.474530 0.040 Uiso 1 1 calc R U . . .
H9C H 0.410522 0.399725 0.410808 0.040 Uiso 1 1 calc R U . . .
C10 C 1.2157(5) 0.58492(11) 0.8744(3) 0.0123(6) Uani 1 1 d . . . . .
C11 C 1.2882(5) 0.64144(13) 0.9324(3) 0.0154(7) Uani 1 1 d . . . . .
H11 H 1.413981 0.634614 0.996931 0.019 Uiso 1 1 calc R U . . .
C12 C 1.3722(4) 0.67856(10) 0.8484(2) 0.0147(5) Uani 1 1 d . . . . .
C13 C 1.5698(6) 0.66458(13) 0.8120(3) 0.0167(8) Uani 1 1 d . . . . .
H13 H 1.656903 0.633033 0.843264 0.020 Uiso 1 1 calc R U . . .
C14 C 1.6403(5) 0.69659(12) 0.7302(2) 0.0211(6) Uani 1 1 d . . . . .
H14 H 1.774565 0.686639 0.705273 0.025 Uiso 1 1 calc R U . . .
C15 C 1.5138(5) 0.74341(11) 0.6845(3) 0.0231(6) Uani 1 1 d . . . . .
H15 H 1.561627 0.765389 0.628683 0.028 Uiso 1 1 calc R U . . .
C16 C 1.3186(5) 0.75733(11) 0.7215(3) 0.0214(6) Uani 1 1 d . . . . .
H16 H 1.232474 0.789217 0.691176 0.026 Uiso 1 1 calc R U . . .
C17 C 1.2471(5) 0.72514(10) 0.8026(2) 0.0175(6) Uani 1 1 d . . . . .
H17 H 1.112086 0.734975 0.826996 0.021 Uiso 1 1 calc R U . . .
C18 C 1.0251(6) 0.63937(14) 1.0516(3) 0.0278(8) Uani 1 1 d . . . . .
H18A H 0.901202 0.660581 1.073376 0.042 Uiso 1 1 calc R U . . .
H18B H 1.146260 0.633939 1.116270 0.042 Uiso 1 1 calc R U . . .
H18C H 0.969603 0.602429 1.021990 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5904(4) 0.52475(10) 0.6337(2) 0.0111(5) Uani 1 1 d . . . . .
C20 C 0.4327(4) 0.56725(10) 0.5629(2) 0.0112(5) Uani 1 1 d . . . . .
H20 H 0.506809 0.605259 0.571456 0.013 Uiso 1 1 calc R U . . .
C21 C 0.3857(4) 0.55188(10) 0.4408(2) 0.0127(5) Uani 1 1 d . . . . .
C22 C 0.5442(5) 0.56325(13) 0.3761(3) 0.0197(6) Uani 1 1 d . . . . .
H22 H 0.680602 0.581982 0.407907 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5061(5) 0.54756(13) 0.2651(3) 0.0257(7) Uani 1 1 d . . . . .
H23 H 0.616664 0.555474 0.221762 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3071(5) 0.52038(13) 0.2177(3) 0.0258(7) Uani 1 1 d . . . . .
H24 H 0.280874 0.509434 0.142021 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1474(5) 0.50943(11) 0.2818(3) 0.0236(7) Uani 1 1 d . . . . .
H25 H 0.010251 0.491154 0.249517 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1848(5) 0.52479(10) 0.3927(2) 0.0166(6) Uani 1 1 d . . . . .
H26 H 0.073900 0.516894 0.435814 0.020 Uiso 1 1 calc R U . . .
C27 C 0.1045(4) 0.62107(10) 0.5750(2) 0.0149(6) Uani 1 1 d . . . . .
H27A H 0.069196 0.623618 0.494018 0.022 Uiso 1 1 calc R U . . .
H27B H 0.194361 0.654004 0.605195 0.022 Uiso 1 1 calc R U . . .
H27C H -0.036106 0.620241 0.603584 0.022 Uiso 1 1 calc R U . . .
C28 C 1.4990(4) 0.37987(10) 0.7945(2) 0.0144(5) Uani 1 1 d . . . . .
H28 H 1.555859 0.395618 0.734401 0.017 Uiso 1 1 calc R U . . .
C29 C 1.5959(6) 0.32950(14) 0.8426(3) 0.0182(8) Uani 1 1 d . . . . .
H29 H 1.716219 0.311962 0.815616 0.022 Uiso 1 1 calc R U . . .
C30 C 1.5142(5) 0.30599(11) 0.9288(3) 0.0185(6) Uani 1 1 d . . . . .
H30 H 1.576598 0.271738 0.961726 0.022 Uiso 1 1 calc R U . . .
C31 C 1.3375(6) 0.33295(12) 0.9682(3) 0.0167(7) Uani 1 1 d . . . . .
C32 C 1.2500(5) 0.38337(12) 0.9152(3) 0.0114(6) Uani 1 1 d . . . . .
C33 C 1.2493(5) 0.31197(11) 1.0602(3) 0.0201(6) Uani 1 1 d . . . . .
H33 H 1.307171 0.277763 1.095140 0.024 Uiso 1 1 calc R U . . .
C34 C 1.0848(6) 0.34014(13) 1.0982(3) 0.0202(7) Uani 1 1 d . . . . .
H34 H 1.031705 0.326068 1.160848 0.024 Uiso 1 1 calc R U . . .
C35 C 0.9891(4) 0.39109(10) 1.0452(2) 0.0140(5) Uani 1 1 d . . . . .
C36 C 1.0710(4) 0.41276(10) 0.9543(2) 0.0119(5) Uani 1 1 d . . . . .
C37 C 0.8095(5) 0.41979(11) 1.0789(2) 0.0169(6) Uani 1 1 d . . . . .
H37 H 0.749572 0.406283 1.139902 0.020 Uiso 1 1 calc R U . . .
C38 C 0.7218(4) 0.46722(11) 1.0232(2) 0.0163(5) Uani 1 1 d . . . . .
H38 H 0.599696 0.486909 1.044391 0.020 Uiso 1 1 calc R U . . .
C39 C 0.8160(4) 0.48636(16) 0.9337(2) 0.0135(5) Uani 1 1 d . . . . .
H39 H 0.755103 0.519556 0.895783 0.016 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
Tb1 O8 2.3641(15) 1_655 ?
Tb1 O7 2.3688(17) . ?
Tb1 O1 2.4166(19) . ?
Tb1 O2 2.4599(17) . ?
Tb1 O5 2.4676(19) . ?
Tb1 O4 2.4742(17) . ?
Tb1 O9 2.5226(18) 1_655 ?
Tb1 N2 2.538(2) . ?
Tb1 N1 2.545(2) . ?
Tb1 C1 2.779(3) . ?
Tb1 C10 2.803(3) . ?
O1 C1 1.261(3) . ?
O2 C1 1.260(3) . ?
O3 C2 1.419(3) . ?
O3 C9 1.426(4) . ?
O4 C10 1.267(4) . ?
O5 C10 1.249(3) . ?
O6 C11 1.415(4) . ?
O6 C18 1.428(4) . ?
O7 C19 1.251(3) . ?
O8 C19 1.256(3) . ?
O9 C20 1.429(3) . ?
O9 C27 1.440(3) . ?
N1 C28 1.331(3) . ?
N1 C32 1.364(4) . ?
N2 C39 1.324(3) . ?
N2 C36 1.365(3) . ?
C1 C2 1.539(4) . ?
C2 C3 1.513(4) . ?
C2 H2 1.0000 . ?
C3 C8 1.382(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.539(4) . ?
C11 C12 1.517(4) . ?
C11 H11 1.0000 . ?
C12 C17 1.391(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(3) . ?
C20 C21 1.520(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.383(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.405(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.411(4) . ?
C31 C33 1.430(4) . ?
C32 C36 1.443(4) . ?
C33 C34 1.352(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.437(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(4) . ?
C35 C37 1.408(4) . ?
C37 C38 1.366(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(4) . ?
C38 H38 0.9500 . ?
C39 H39 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
O8 Tb1 O7 131.56(6) 1_655 . ?
O8 Tb1 O1 74.62(7) 1_655 . ?
O7 Tb1 O1 82.29(7) . . ?
O8 Tb1 O2 119.87(8) 1_655 . ?
O7 Tb1 O2 74.01(6) . . ?
O1 Tb1 O2 53.88(6) . . ?
O8 Tb1 O5 72.69(7) 1_655 . ?
O7 Tb1 O5 125.38(6) . . ?
O1 Tb1 O5 146.62(6) . . ?
O2 Tb1 O5 143.90(6) . . ?
O8 Tb1 O4 111.55(8) 1_655 . ?
O7 Tb1 O4 72.59(6) . . ?
O1 Tb1 O4 150.89(7) . . ?
O2 Tb1 O4 128.58(6) . . ?
O5 Tb1 O4 53.05(6) . . ?
O8 Tb1 O9 62.85(7) 1_655 1_655 ?
O7 Tb1 O9 73.08(6) . 1_655 ?
O1 Tb1 O9 84.29(6) . 1_655 ?
O2 Tb1 O9 129.30(6) . 1_655 ?
O5 Tb1 O9 86.79(6) . 1_655 ?
O4 Tb1 O9 74.65(6) . 1_655 ?
O8 Tb1 N2 129.03(6) 1_655 . ?
O7 Tb1 N2 99.24(6) . . ?
O1 Tb1 N2 123.76(6) . . ?
O2 Tb1 N2 72.38(6) . . ?
O5 Tb1 N2 74.33(6) . . ?
O4 Tb1 N2 75.73(6) . . ?
O9 Tb1 N2 150.35(6) 1_655 . ?
O8 Tb1 N1 73.82(8) 1_655 . ?
O7 Tb1 N1 143.34(6) . . ?
O1 Tb1 N1 80.80(7) . . ?
O2 Tb1 N1 69.72(7) . . ?
O5 Tb1 N1 83.87(7) . . ?
O4 Tb1 N1 128.28(7) . . ?
O9 Tb1 N1 136.51(6) 1_655 . ?
N2 Tb1 N1 64.94(7) . . ?
O8 Tb1 C1 97.99(8) 1_655 . ?
O7 Tb1 C1 75.82(7) . . ?
O1 Tb1 C1 26.96(7) . . ?
O2 Tb1 C1 26.95(7) . . ?
O5 Tb1 C1 158.06(7) . . ?
O4 Tb1 C1 146.33(7) . . ?
O9 Tb1 C1 106.94(7) 1_655 . ?
N2 Tb1 C1 98.41(7) . . ?
N1 Tb1 C1 74.38(8) . . ?
O8 Tb1 C10 90.24(9) 1_655 . ?
O7 Tb1 C10 98.93(7) . . ?
O1 Tb1 C10 159.97(7) . . ?
O2 Tb1 C10 145.78(7) . . ?
O5 Tb1 C10 26.45(7) . . ?
O4 Tb1 C10 26.86(8) . . ?
O9 Tb1 C10 77.05(7) 1_655 . ?
N2 Tb1 C10 75.97(7) . . ?
N1 Tb1 C10 107.91(8) . . ?
C1 Tb1 C10 171.77(8) . . ?
C1 O1 Tb1 92.75(16) . . ?
C1 O2 Tb1 90.80(15) . . ?
C2 O3 C9 112.6(2) . . ?
C10 O4 Tb1 91.18(16) . . ?
C10 O5 Tb1 91.92(18) . . ?
C11 O6 C18 112.3(2) . . ?
C19 O7 Tb1 132.92(17) . . ?
C19 O8 Tb1 128.76(17) . 1_455 ?
C20 O9 C27 112.28(19) . . ?
C20 O9 Tb1 120.68(14) . 1_455 ?
C27 O9 Tb1 127.04(15) . 1_455 ?
C28 N1 C32 118.0(2) . . ?
C28 N1 Tb1 122.63(18) . . ?
C32 N1 Tb1 119.08(17) . . ?
C39 N2 C36 117.9(2) . . ?
C39 N2 Tb1 122.57(19) . . ?
C36 N2 Tb1 119.35(16) . . ?
O2 C1 O1 122.4(2) . . ?
O2 C1 C2 119.0(2) . . ?
O1 C1 C2 118.5(2) . . ?
O2 C1 Tb1 62.25(13) . . ?
O1 C1 Tb1 60.29(14) . . ?
C2 C1 Tb1 176.82(19) . . ?
O3 C2 C3 108.5(2) . . ?
O3 C2 C1 111.2(2) . . ?
C3 C2 C1 109.1(2) . . ?
O3 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C8 C3 C4 119.1(3) . . ?
C8 C3 C2 120.1(2) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.6(3) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 O4 122.6(3) . . ?
O5 C10 C11 118.1(3) . . ?
O4 C10 C11 119.2(2) . . ?
O5 C10 Tb1 61.63(15) . . ?
O4 C10 Tb1 61.96(14) . . ?
C11 C10 Tb1 166.6(2) . . ?
O6 C11 C12 108.2(2) . . ?
O6 C11 C10 113.5(3) . . ?
C12 C11 C10 106.7(2) . . ?
O6 C11 H11 109.5 . . ?
C12 C11 H11 109.5 . . ?
C10 C11 H11 109.5 . . ?
C17 C12 C13 119.3(3) . . ?
C17 C12 C11 120.5(2) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O8 126.4(2) . . ?
O7 C19 C20 116.3(2) . . ?
O8 C19 C20 117.3(2) . . ?
O9 C20 C21 112.4(2) . . ?
O9 C20 C19 107.1(2) . . ?
C21 C20 C19 112.5(2) . . ?
O9 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C19 C20 H20 108.2 . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 C20 120.3(2) . . ?
C26 C21 C20 120.7(2) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 123.1(3) . . ?
N1 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 117.6(3) . . ?
C30 C31 C33 122.6(3) . . ?
C32 C31 C33 119.7(3) . . ?
N1 C32 C31 122.6(3) . . ?
N1 C32 C36 118.0(2) . . ?
C31 C32 C36 119.3(3) . . ?
C34 C33 C31 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C31 C33 H33 119.5 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C37 117.9(2) . . ?
C36 C35 C34 119.7(2) . . ?
C37 C35 C34 122.3(3) . . ?
N2 C36 C35 122.4(2) . . ?
N2 C36 C32 118.1(2) . . ?
C35 C36 C32 119.4(2) . . ?
C38 C37 C35 119.5(2) . . ?
C38 C37 H37 120.2 . . ?
C35 C37 H37 120.2 . . ?
C37 C38 C39 118.7(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
N2 C39 C38 123.4(3) . . ?
N2 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_I95ZB154_0m_c
_audit_block_doi                 10.5517/ccdc.csd.cc2ck6tz
_database_code_depnum_ccdc_archive 'CCDC 2191291'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 Eu N2 O9'
_chemical_formula_sum            'C39 H35 Eu N2 O9'
_chemical_formula_weight         827.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.0472(3)
_cell_length_b                   23.7026(11)
_cell_length_c                   12.3102(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.945(2)
_cell_angle_gamma                90
_cell_volume                     1732.38(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      31.54

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.870
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44134
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         31.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11432
_reflns_number_gt                10543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.995

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)+(0.0039P)²+1.8406P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11432
_refine_ls_number_parameters     463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_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
Eu1 Eu -0.13604(3) 0.49851(2) 0.27045(2) 0.01200(4) Uani 1 1 d . . . . .
O1 O 0.0929(5) 0.58460(13) 0.3211(3) 0.0182(6) Uani 1 1 d . . . . .
O2 O -0.1442(6) 0.55995(14) 0.4292(3) 0.0193(7) Uani 1 1 d . . . . .
O3 O 0.3357(6) 0.63964(15) 0.5143(3) 0.0250(8) Uani 1 1 d . . . . .
O4 O -0.0272(5) 0.40949(13) 0.1871(3) 0.0170(6) Uani 1 1 d . . . . .
O5 O -0.3587(5) 0.44519(13) 0.1115(3) 0.0187(6) Uani 1 1 d . . . . .
O6 O -0.1133(6) 0.32014(15) 0.0317(3) 0.0253(8) Uani 1 1 d . . . . .
O7 O 0.4842(4) 0.4944(2) 0.3001(2) 0.0168(6) Uani 1 1 d . . . . .
O8 O 0.2066(5) 0.46672(13) 0.3847(3) 0.0155(6) Uani 1 1 d . . . . .
O9 O 0.7640(5) 0.42030(13) 0.3937(3) 0.0137(6) Uani 1 1 d . . . . .
N1 N 0.0108(6) 0.53124(15) 0.0987(3) 0.0133(7) Uani 1 1 d . . . . .
N2 N -0.3342(6) 0.58474(16) 0.1697(3) 0.0147(7) Uani 1 1 d . . . . .
C1 C 0.0100(7) 0.5914(2) 0.4067(4) 0.0172(9) Uani 1 1 d . . . . .
C2 C 0.0972(8) 0.6397(2) 0.4865(4) 0.0200(9) Uani 1 1 d . . . . .
H2 H 0.033711 0.635734 0.555448 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0209(8) 0.6951(2) 0.4312(4) 0.0216(10) Uani 1 1 d . . . . .
C4 C -0.1929(10) 0.7161(2) 0.4321(6) 0.0369(14) Uani 1 1 d . . . . .
H4 H -0.291487 0.696228 0.470166 0.044 Uiso 1 1 calc R U . . .
C5 C -0.2628(10) 0.7659(3) 0.3776(6) 0.0436(17) Uani 1 1 d . . . . .
H5 H -0.408965 0.780091 0.379438 0.052 Uiso 1 1 calc R U . . .
C6 C -0.1243(10) 0.7954(2) 0.3207(5) 0.0309(12) Uani 1 1 d . . . . .
H6 H -0.175271 0.829013 0.281823 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0889(10) 0.7751(3) 0.3213(5) 0.0348(13) Uani 1 1 d . . . . .
H7 H 0.187534 0.795223 0.283694 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1610(9) 0.7254(2) 0.3767(5) 0.0301(12) Uani 1 1 d . . . . .
H8 H 0.309232 0.712031 0.376909 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4223(10) 0.5897(2) 0.5718(5) 0.0302(12) Uani 1 1 d . . . . .
H9A H 0.366327 0.556519 0.527334 0.045 Uiso 1 1 calc R U . . .
H9B H 0.372627 0.587873 0.643015 0.045 Uiso 1 1 calc R U . . .
H9C H 0.587204 0.590242 0.584484 0.045 Uiso 1 1 calc R U . . .
C10 C -0.2183(8) 0.4057(2) 0.1246(4) 0.0158(9) Uani 1 1 d . . . . .
C11 C -0.2898(9) 0.3493(2) 0.0673(5) 0.0188(11) Uani 1 1 d . . . . .
H11 H -0.414907 0.355930 0.002799 0.023 Uiso 1 1 calc R U . . .
C12 C -0.3742(8) 0.31240(19) 0.1520(4) 0.0184(9) Uani 1 1 d . . . . .
C13 C -0.5721(11) 0.3265(3) 0.1880(5) 0.0220(13) Uani 1 1 d . . . . .
H13 H -0.658577 0.357928 0.156583 0.026 Uiso 1 1 calc R U . . .
C14 C -0.6437(9) 0.2947(2) 0.2698(5) 0.0264(10) Uani 1 1 d . . . . .
H14 H -0.778231 0.304669 0.294288 0.032 Uiso 1 1 calc R U . . .
C15 C -0.5194(9) 0.2484(2) 0.3157(4) 0.0274(11) Uani 1 1 d . . . . .
H15 H -0.568776 0.226719 0.371444 0.033 Uiso 1 1 calc R U . . .
C16 C -0.3226(9) 0.2339(2) 0.2798(5) 0.0263(11) Uani 1 1 d . . . . .
H16 H -0.237075 0.202166 0.310666 0.032 Uiso 1 1 calc R U . . .
C17 C -0.2516(8) 0.2660(2) 0.1987(4) 0.0213(9) Uani 1 1 d . . . . .
H17 H -0.116492 0.256107 0.174572 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0274(11) 0.3504(3) -0.0516(5) 0.0326(14) Uani 1 1 d . . . . .
H18A H 0.090671 0.328053 -0.075887 0.049 Uiso 1 1 calc R U . . .
H18B H 0.035739 0.386435 -0.021329 0.049 Uiso 1 1 calc R U . . .
H18C H -0.149563 0.357453 -0.114762 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4054(7) 0.46549(18) 0.3687(3) 0.0122(8) Uani 1 1 d . . . . .
C20 C 0.5631(7) 0.42294(18) 0.4391(4) 0.0133(8) Uani 1 1 d . . . . .
H20 H 0.489425 0.384994 0.431352 0.016 Uiso 1 1 calc R U . . .
C21 C 0.6125(7) 0.43888(18) 0.5608(4) 0.0150(8) Uani 1 1 d . . . . .
C22 C 0.4547(8) 0.4274(2) 0.6268(4) 0.0223(10) Uani 1 1 d . . . . .
H22 H 0.318522 0.408560 0.595951 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4951(9) 0.4433(2) 0.7370(4) 0.0289(11) Uani 1 1 d . . . . .
H23 H 0.385768 0.435317 0.781093 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6918(9) 0.4704(2) 0.7837(4) 0.0296(11) Uani 1 1 d . . . . .
H24 H 0.718333 0.481429 0.859291 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8509(9) 0.4815(2) 0.7183(4) 0.0262(11) Uani 1 1 d . . . . .
H25 H 0.988095 0.499661 0.749869 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8112(8) 0.4663(2) 0.6080(4) 0.0199(9) Uani 1 1 d . . . . .
H26 H 0.920267 0.474579 0.564007 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8907(7) 0.36948(19) 0.4265(4) 0.0177(9) Uani 1 1 d . . . . .
H27A H 0.800395 0.336558 0.397504 0.027 Uiso 1 1 calc R U . . .
H27B H 0.927895 0.367368 0.507375 0.027 Uiso 1 1 calc R U . . .
H27C H 1.029963 0.370003 0.396682 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1811(6) 0.5053(3) 0.0653(3) 0.0156(11) Uani 1 1 d . . . . .
H28 H 0.241718 0.472257 0.103384 0.019 Uiso 1 1 calc R U . . .
C29 C 0.2759(7) 0.5248(2) -0.0244(4) 0.0184(9) Uani 1 1 d . . . . .
H29 H 0.398008 0.505274 -0.045733 0.022 Uiso 1 1 calc R U . . .
C30 C 0.1890(8) 0.5721(2) -0.0796(4) 0.0199(9) Uani 1 1 d . . . . .
H30 H 0.249795 0.585821 -0.140280 0.024 Uiso 1 1 calc R U . . .
C31 C 0.0083(7) 0.60059(19) -0.0462(4) 0.0161(8) Uani 1 1 d . . . . .
C32 C -0.0735(7) 0.57873(18) 0.0451(4) 0.0138(8) Uani 1 1 d . . . . .
C33 C -0.0874(9) 0.6517(2) -0.0993(5) 0.0232(11) Uani 1 1 d . . . . .
H33 H -0.035084 0.665704 -0.162124 0.028 Uiso 1 1 calc R U . . .
C34 C -0.2508(9) 0.6798(2) -0.0604(4) 0.0231(10) Uani 1 1 d . . . . .
H34 H -0.307651 0.714114 -0.094465 0.028 Uiso 1 1 calc R U . . .
C35 C -0.3394(9) 0.6585(2) 0.0314(5) 0.0192(11) Uani 1 1 d . . . . .
C36 C -0.2541(8) 0.6083(2) 0.0839(4) 0.0135(8) Uani 1 1 d . . . . .
C37 C -0.5166(8) 0.6855(2) 0.0708(4) 0.0210(9) Uani 1 1 d . . . . .
H37 H -0.578359 0.719736 0.038261 0.025 Uiso 1 1 calc R U . . .
C38 C -0.5988(10) 0.6616(3) 0.1568(5) 0.0200(12) Uani 1 1 d . . . . .
H38 H -0.719322 0.678935 0.183878 0.024 Uiso 1 1 calc R U . . .
C39 C -0.5025(7) 0.61133(19) 0.2043(4) 0.0174(9) Uani 1 1 d . . . . .
H39 H -0.560043 0.595452 0.264110 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O8 2.394(3) . ?
Eu1 O7 2.395(3) 1_455 ?
Eu1 O2 2.445(3) . ?
Eu1 O1 2.478(3) . ?
Eu1 O4 2.489(3) . ?
Eu1 O5 2.498(3) . ?
Eu1 O9 2.540(3) 1_455 ?
Eu1 N1 2.564(3) . ?
Eu1 N2 2.567(4) . ?
Eu1 C1 2.806(5) . ?
Eu1 C10 2.823(5) . ?
O1 C1 1.259(5) . ?
O2 C1 1.265(5) . ?
O3 C2 1.418(6) . ?
O3 C9 1.427(7) . ?
O4 C10 1.264(6) . ?
O5 C10 1.253(6) . ?
O6 C11 1.410(6) . ?
O6 C18 1.428(7) . ?
O7 C19 1.250(5) . ?
O8 C19 1.255(5) . ?
O9 C20 1.432(5) . ?
O9 C27 1.443(5) . ?
N1 C28 1.329(6) . ?
N1 C32 1.355(6) . ?
N2 C39 1.334(5) . ?
N2 C36 1.363(6) . ?
C1 C2 1.537(7) . ?
C2 C3 1.509(7) . ?
C2 H2 1.0000 . ?
C3 C8 1.378(7) . ?
C3 C4 1.387(7) . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(7) . ?
C11 C12 1.521(7) . ?
C11 H11 1.0000 . ?
C12 C17 1.388(7) . ?
C12 C13 1.394(8) . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.537(6) . ?
C20 C21 1.518(6) . ?
C20 H20 1.0000 . ?
C21 C26 1.392(6) . ?
C21 C22 1.393(6) . ?
C22 C23 1.385(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.415(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(6) . ?
C31 C33 1.444(7) . ?
C32 C36 1.453(6) . ?
C33 C34 1.352(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.431(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(7) . ?
C35 C37 1.410(7) . ?
C37 C38 1.374(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 H39 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
O8 Eu1 O7 130.21(11) . 1_455 ?
O8 Eu1 O2 82.21(11) . . ?
O7 Eu1 O2 74.73(13) 1_455 . ?
O8 Eu1 O1 74.42(11) . . ?
O7 Eu1 O1 120.06(15) 1_455 . ?
O2 Eu1 O1 53.38(10) . . ?
O8 Eu1 O4 73.04(10) . . ?
O7 Eu1 O4 111.40(15) 1_455 . ?
O2 Eu1 O4 151.82(11) . . ?
O1 Eu1 O4 128.54(10) . . ?
O8 Eu1 O5 125.36(11) . . ?
O7 Eu1 O5 73.09(12) 1_455 . ?
O2 Eu1 O5 146.90(11) . . ?
O1 Eu1 O5 143.72(11) . . ?
O4 Eu1 O5 52.66(10) . . ?
O8 Eu1 O9 72.35(10) . 1_455 ?
O7 Eu1 O9 62.33(13) 1_455 1_455 ?
O2 Eu1 O9 85.06(11) . 1_455 ?
O1 Eu1 O9 129.44(11) . 1_455 ?
O4 Eu1 O9 74.88(10) . 1_455 ?
O5 Eu1 O9 86.84(11) . 1_455 ?
O8 Eu1 N1 100.56(11) . . ?
O7 Eu1 N1 129.07(11) 1_455 . ?
O2 Eu1 N1 122.79(11) . . ?
O1 Eu1 N1 72.19(11) . . ?
O4 Eu1 N1 75.90(11) . . ?
O5 Eu1 N1 74.13(11) . . ?
O9 Eu1 N1 150.74(11) 1_455 . ?
O8 Eu1 N2 143.82(11) . . ?
O7 Eu1 N2 74.49(14) 1_455 . ?
O2 Eu1 N2 80.42(12) . . ?
O1 Eu1 N2 69.72(11) . . ?
O4 Eu1 N2 127.70(11) . . ?
O5 Eu1 N2 83.76(12) . . ?
O9 Eu1 N2 136.69(10) 1_455 . ?
N1 Eu1 N2 64.12(11) . . ?
O8 Eu1 C1 75.91(12) . . ?
O7 Eu1 C1 98.21(14) 1_455 . ?
O2 Eu1 C1 26.76(11) . . ?
O1 Eu1 C1 26.66(11) . . ?
O4 Eu1 C1 146.45(12) . . ?
O5 Eu1 C1 157.93(12) . . ?
O9 Eu1 C1 107.39(12) 1_455 . ?
N1 Eu1 C1 97.85(12) . . ?
N2 Eu1 C1 74.30(13) . . ?
O8 Eu1 C10 99.02(13) . . ?
O7 Eu1 C10 90.41(15) 1_455 . ?
O2 Eu1 C10 160.82(12) . . ?
O1 Eu1 C10 145.50(12) . . ?
O4 Eu1 C10 26.59(12) . . ?
O5 Eu1 C10 26.34(12) . . ?
O9 Eu1 C10 77.19(12) 1_455 . ?
N1 Eu1 C10 75.99(13) . . ?
N2 Eu1 C10 107.65(13) . . ?
C1 Eu1 C10 171.35(13) . . ?
C1 O1 Eu1 91.3(3) . . ?
C1 O2 Eu1 92.7(3) . . ?
C2 O3 C9 112.4(4) . . ?
C10 O4 Eu1 91.6(3) . . ?
C10 O5 Eu1 91.5(3) . . ?
C11 O6 C18 112.2(4) . . ?
C19 O7 Eu1 128.6(3) . 1_655 ?
C19 O8 Eu1 131.5(3) . . ?
C20 O9 C27 111.9(3) . . ?
C20 O9 Eu1 121.1(2) . 1_655 ?
C27 O9 Eu1 127.0(2) . 1_655 ?
C28 N1 C32 118.4(4) . . ?
C28 N1 Eu1 121.6(3) . . ?
C32 N1 Eu1 119.7(3) . . ?
C39 N2 C36 117.3(4) . . ?
C39 N2 Eu1 122.4(3) . . ?
C36 N2 Eu1 119.9(3) . . ?
O1 C1 O2 122.4(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 Eu1 62.0(2) . . ?
O2 C1 Eu1 60.5(2) . . ?
C2 C1 Eu1 176.6(3) . . ?
O3 C2 C3 108.7(4) . . ?
O3 C2 C1 111.3(4) . . ?
C3 C2 C1 108.7(4) . . ?
O3 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C1 C2 H2 109.4 . . ?
C8 C3 C4 118.5(5) . . ?
C8 C3 C2 120.6(4) . . ?
C4 C3 C2 120.9(5) . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 118.6(5) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 121.1(5) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 O4 123.0(5) . . ?
O5 C10 C11 117.8(4) . . ?
O4 C10 C11 119.1(4) . . ?
O5 C10 Eu1 62.2(3) . . ?
O4 C10 Eu1 61.8(2) . . ?
C11 C10 Eu1 166.2(3) . . ?
O6 C11 C12 107.7(4) . . ?
O6 C11 C10 114.0(4) . . ?
C12 C11 C10 106.8(4) . . ?
O6 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
C10 C11 H11 109.4 . . ?
C17 C12 C13 118.8(5) . . ?
C17 C12 C11 121.1(4) . . ?
C13 C12 C11 120.0(5) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C12 C17 C16 121.2(5) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O8 126.3(4) . . ?
O7 C19 C20 117.8(4) . . ?
O8 C19 C20 115.9(4) . . ?
O9 C20 C21 111.9(3) . . ?
O9 C20 C19 106.9(3) . . ?
C21 C20 C19 112.2(3) . . ?
O9 C20 H20 108.6 . . ?
C21 C20 H20 108.6 . . ?
C19 C20 H20 108.6 . . ?
C26 C21 C22 118.7(4) . . ?
C26 C21 C20 121.4(4) . . ?
C22 C21 C20 119.9(4) . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 122.9(5) . . ?
N1 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 117.7(4) . . ?
C32 C31 C33 119.9(4) . . ?
C30 C31 C33 122.4(4) . . ?
N1 C32 C31 122.5(4) . . ?
N1 C32 C36 118.5(4) . . ?
C31 C32 C36 119.0(4) . . ?
C34 C33 C31 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C31 C33 H33 119.7 . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C37 117.6(5) . . ?
C36 C35 C34 120.1(5) . . ?
C37 C35 C34 122.3(5) . . ?
N2 C36 C35 123.4(4) . . ?
N2 C36 C32 117.2(4) . . ?
C35 C36 C32 119.4(4) . . ?
C38 C37 C35 119.2(5) . . ?
C38 C37 H37 120.4 . . ?
C35 C37 H37 120.4 . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N2 C39 C38 123.3(5) . . ?
N2 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?

_refine_diff_density_max         1.451
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_I95ZB144_0m_c
_audit_block_doi                 10.5517/ccdc.csd.cc2ck6sy
_database_code_depnum_ccdc_archive 'CCDC 2191290'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 N2 O9 Sm'
_chemical_formula_sum            'C39 H35 N2 O9 Sm'
_chemical_formula_weight         826.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.0523(2)
_cell_length_b                   23.7820(9)
_cell_length_c                   12.2968(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.0270(10)
_cell_angle_gamma                90
_cell_volume                     1737.27(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.64

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.750
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39609
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10286
_reflns_number_gt                10058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.983

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)+0.3542P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4647 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10286
_refine_ls_number_parameters     463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Sm1 Sm 0.63603(2) 0.49578(2) 0.72909(2) 0.00968(3) Uani 1 1 d . . . . .
N1 N 0.8349(4) 0.58239(9) 0.8305(2) 0.0125(4) Uani 1 1 d . . . . .
O1 O 0.6451(4) 0.55764(8) 0.56955(19) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.4901(5) 0.58859(11) 0.5918(2) 0.0149(5) Uani 1 1 d . . . . .
O2 O 0.4056(3) 0.58176(8) 0.67689(17) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.4890(4) 0.52907(9) 0.90201(19) 0.0118(4) Uani 1 1 d . . . . .
O3 O 0.1641(4) 0.63672(8) 0.4843(2) 0.0216(4) Uani 1 1 d . . . . .
O4 O 0.8584(3) 0.44252(8) 0.88976(17) 0.0160(4) Uani 1 1 d . . . . .
O5 O 0.5262(3) 0.40718(7) 0.81423(17) 0.0146(4) Uani 1 1 d . . . . .
C2 C 0.4020(5) 0.63697(11) 0.5118(3) 0.0168(5) Uani 1 1 d . . . . .
H2 H 0.464745 0.632982 0.442656 0.020 Uiso 1 1 calc R U . . .
C22 C 0.0446(5) 0.42429(14) 0.3723(3) 0.0217(6) Uani 1 1 d . . . . .
H22 H 0.180809 0.405530 0.403092 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0711(6) 0.32412(15) 0.8130(3) 0.0186(8) Uani 1 1 d . . . . .
H17 H 1.157259 0.355534 0.844439 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5254(7) 0.34817(16) 1.0521(3) 0.0293(8) Uani 1 1 d . . . . .
H18A H 0.463195 0.384143 1.021598 0.044 Uiso 1 1 calc R U . . .
H18B H 0.646977 0.355103 1.115710 0.044 Uiso 1 1 calc R U . . .
H18C H 0.406568 0.326053 1.075992 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3192(4) 0.50366(13) 0.9356(2) 0.0131(6) Uani 1 1 d . . . . .
H39 H 0.257827 0.470777 0.897505 0.016 Uiso 1 1 calc R U . . .
C28 C 1.0024(4) 0.60875(11) 0.7954(2) 0.0150(5) Uani 1 1 d . . . . .
H28 H 1.059430 0.592784 0.735520 0.018 Uiso 1 1 calc R U . . .
C27 C -0.3904(4) 0.36645(11) 0.5728(3) 0.0149(5) Uani 1 1 d . . . . .
H27A H -0.428815 0.364621 0.491793 0.022 Uiso 1 1 calc R U . . .
H27B H -0.528849 0.366912 0.603131 0.022 Uiso 1 1 calc R U . . .
H27C H -0.300092 0.333521 0.601134 0.022 Uiso 1 1 calc R U . . .
C38 C 0.2251(5) 0.52303(12) 1.0251(2) 0.0166(5) Uani 1 1 d . . . . .
H38 H 0.103734 0.503451 1.046750 0.020 Uiso 1 1 calc R U . . .
C29 C 1.0992(6) 0.65903(14) 0.8425(3) 0.0180(7) Uani 1 1 d . . . . .
H29 H 1.219838 0.676227 0.815589 0.022 Uiso 1 1 calc R U . . .
C37 C 0.3114(5) 0.57042(12) 1.0801(2) 0.0169(5) Uani 1 1 d . . . . .
H37 H 0.250574 0.584149 1.140728 0.020 Uiso 1 1 calc R U . . .
C30 C 1.0158(5) 0.68286(11) 0.9285(3) 0.0186(6) Uani 1 1 d . . . . .
H30 H 1.077445 0.717036 0.960996 0.022 Uiso 1 1 calc R U . . .
C35 C 0.4917(5) 0.59886(11) 1.0463(2) 0.0142(5) Uani 1 1 d . . . . .
C31 C 0.8384(5) 0.65620(13) 0.9678(3) 0.0162(6) Uani 1 1 d . . . . .
C36 C 0.5742(4) 0.57687(10) 0.9555(2) 0.0120(5) Uani 1 1 d . . . . .
C32 C 0.7534(5) 0.60596(12) 0.9163(3) 0.0120(5) Uani 1 1 d . . . . .
C33 C 0.7508(5) 0.67771(12) 1.0596(3) 0.0212(6) Uani 1 1 d . . . . .
H33 H 0.808421 0.711880 1.093765 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5861(6) 0.64980(13) 1.0984(3) 0.0205(6) Uani 1 1 d . . . . .
H34 H 0.532669 0.664123 1.160727 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4794(5) 0.69215(11) 0.5672(3) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.3389(6) 0.72165(14) 0.6235(3) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.191762 0.707945 0.624180 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4120(6) 0.77125(14) 0.6792(3) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.315010 0.791063 0.718067 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6254(6) 0.79172(13) 0.6779(3) 0.0270(7) Uani 1 1 d . . . . .
H6 H 0.676150 0.825338 0.716449 0.032 Uiso 1 1 calc R U . . .
O6 O 0.6116(4) 0.31793(8) 0.96932(19) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.7633(6) 0.76301(14) 0.6204(4) 0.0342(8) Uani 1 1 d . . . . .
H7 H 0.908639 0.777459 0.618058 0.041 Uiso 1 1 calc R U . . .
O7 O 0.2924(3) 0.46385(8) 0.61380(16) 0.0130(4) Uani 1 1 d . . . . .
C8 C 0.6929(6) 0.71304(13) 0.5656(3) 0.0290(7) Uani 1 1 d . . . . .
H8 H 0.790780 0.693279 0.527117 0.035 Uiso 1 1 calc R U . . .
O8 O 0.0167(3) 0.49117(13) 0.69921(15) 0.0143(4) Uani 1 1 d . . . . .
C9 C 0.0768(6) 0.58691(14) 0.4270(3) 0.0282(7) Uani 1 1 d . . . . .
H9A H -0.088008 0.588603 0.410709 0.042 Uiso 1 1 calc R U . . .
H9B H 0.125556 0.554023 0.473472 0.042 Uiso 1 1 calc R U . . .
H9C H 0.132910 0.583884 0.357591 0.042 Uiso 1 1 calc R U . . .
O9 O -0.2631(3) 0.41692(8) 0.60586(18) 0.0123(4) Uani 1 1 d . . . . .
C19 C 0.0942(4) 0.46236(10) 0.6302(2) 0.0102(5) Uani 1 1 d . . . . .
C10 C 0.7179(5) 0.40300(12) 0.8764(3) 0.0130(5) Uani 1 1 d . . . . .
C20 C -0.0639(4) 0.41984(10) 0.5601(2) 0.0109(5) Uani 1 1 d . . . . .
H20 H 0.010353 0.382098 0.567890 0.013 Uiso 1 1 calc R U . . .
C11 C 0.7891(6) 0.34682(13) 0.9333(3) 0.0162(6) Uani 1 1 d . . . . .
H11 H 0.914033 0.353423 0.998060 0.019 Uiso 1 1 calc R U . . .
C21 C -0.1131(4) 0.43566(11) 0.4383(2) 0.0133(5) Uani 1 1 d . . . . .
C12 C 0.8743(5) 0.31006(11) 0.8488(2) 0.0156(5) Uani 1 1 d . . . . .
C26 C -0.3125(5) 0.46312(12) 0.3911(3) 0.0179(5) Uani 1 1 d . . . . .
H26 H -0.421672 0.471131 0.435151 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7506(5) 0.26379(11) 0.8030(3) 0.0183(6) Uani 1 1 d . . . . .
H13 H 0.616091 0.253901 0.827470 0.022 Uiso 1 1 calc R U . . .
C25 C -0.3519(6) 0.47873(12) 0.2806(3) 0.0247(7) Uani 1 1 d . . . . .
H25 H -0.488362 0.497203 0.249181 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8219(6) 0.23180(12) 0.7215(3) 0.0235(6) Uani 1 1 d . . . . .
H14 H 0.736133 0.200194 0.690719 0.028 Uiso 1 1 calc R U . . .
C24 C -0.1930(6) 0.46755(14) 0.2152(3) 0.0279(7) Uani 1 1 d . . . . .
H24 H -0.219886 0.478586 0.139600 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0182(6) 0.24594(13) 0.6851(3) 0.0246(6) Uani 1 1 d . . . . .
H15 H 1.066956 0.224181 0.629359 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0034(6) 0.44034(15) 0.2613(3) 0.0269(7) Uani 1 1 d . . . . .
H23 H 0.112037 0.432429 0.216931 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1429(5) 0.29228(13) 0.7310(3) 0.0228(6) Uani 1 1 d . . . . .
H16 H 1.277274 0.302228 0.706419 0.027 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
Sm1 O8 2.4041(16) 1_655 ?
Sm1 O7 2.4050(19) . ?
Sm1 O1 2.461(2) . ?
Sm1 O2 2.4892(19) . ?
Sm1 O5 2.4988(18) . ?
Sm1 O4 2.511(2) . ?
Sm1 O9 2.5574(19) 1_655 ?
Sm1 N2 2.581(2) . ?
Sm1 N1 2.583(2) . ?
Sm1 C1 2.817(3) . ?
Sm1 C10 2.838(3) . ?
N1 C28 1.332(3) . ?
N1 C32 1.367(4) . ?
O1 C1 1.263(3) . ?
C1 O2 1.261(3) . ?
C1 C2 1.541(4) . ?
N2 C39 1.324(3) . ?
N2 C36 1.364(3) . ?
O3 C2 1.415(3) . ?
O3 C9 1.427(4) . ?
O4 C10 1.257(3) . ?
O5 C10 1.265(4) . ?
C2 C3 1.511(4) . ?
C2 H2 1.0000 . ?
C22 C21 1.392(4) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C17 C12 1.387(5) . ?
C17 C16 1.395(5) . ?
C17 H17 0.9500 . ?
C18 O6 1.425(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C39 C38 1.410(4) . ?
C39 H39 0.9500 . ?
C28 C29 1.407(4) . ?
C28 H28 0.9500 . ?
C27 O9 1.442(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C38 C37 1.366(4) . ?
C38 H38 0.9500 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C37 C35 1.412(4) . ?
C37 H37 0.9500 . ?
C30 C31 1.410(4) . ?
C30 H30 0.9500 . ?
C35 C36 1.408(4) . ?
C35 C34 1.437(4) . ?
C31 C32 1.404(4) . ?
C31 C33 1.430(4) . ?
C36 C32 1.445(4) . ?
C33 C34 1.358(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C3 C4 1.385(4) . ?
C3 C8 1.388(4) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(5) . ?
C6 H6 0.9500 . ?
O6 C11 1.416(4) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9500 . ?
O7 C19 1.254(3) . ?
C8 H8 0.9500 . ?
O8 C19 1.250(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O9 C20 1.426(3) . ?
C19 C20 1.538(4) . ?
C10 C11 1.531(4) . ?
C20 C21 1.518(4) . ?
C20 H20 1.0000 . ?
C11 C12 1.521(4) . ?
C11 H11 1.0000 . ?
C21 C26 1.397(4) . ?
C12 C13 1.389(4) . ?
C26 C25 1.385(4) . ?
C26 H26 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C25 C24 1.392(5) . ?
C25 H25 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C24 C23 1.377(5) . ?
C24 H24 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C16 H16 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
O8 Sm1 O7 129.91(7) 1_655 . ?
O8 Sm1 O1 74.77(7) 1_655 . ?
O7 Sm1 O1 82.38(7) . . ?
O8 Sm1 O2 120.28(8) 1_655 . ?
O7 Sm1 O2 74.25(7) . . ?
O1 Sm1 O2 53.15(6) . . ?
O8 Sm1 O5 111.41(8) 1_655 . ?
O7 Sm1 O5 73.23(6) . . ?
O1 Sm1 O5 152.41(7) . . ?
O2 Sm1 O5 128.31(6) . . ?
O8 Sm1 O4 73.26(7) 1_655 . ?
O7 Sm1 O4 125.29(6) . . ?
O1 Sm1 O4 147.00(7) . . ?
O2 Sm1 O4 143.81(7) . . ?
O5 Sm1 O4 52.43(6) . . ?
O8 Sm1 O9 62.07(8) 1_655 1_655 ?
O7 Sm1 O9 72.35(6) . 1_655 ?
O1 Sm1 O9 85.51(7) . 1_655 ?
O2 Sm1 O9 129.43(7) . 1_655 ?
O5 Sm1 O9 75.09(6) . 1_655 ?
O4 Sm1 O9 86.76(7) . 1_655 ?
O8 Sm1 N2 129.15(7) 1_655 . ?
O7 Sm1 N2 100.77(7) . . ?
O1 Sm1 N2 122.48(7) . . ?
O2 Sm1 N2 72.30(7) . . ?
O5 Sm1 N2 75.66(7) . . ?
O4 Sm1 N2 73.97(7) . . ?
O9 Sm1 N2 150.69(6) 1_655 . ?
O8 Sm1 N1 74.83(8) 1_655 . ?
O7 Sm1 N1 143.80(6) . . ?
O1 Sm1 N1 80.15(8) . . ?
O2 Sm1 N1 69.88(7) . . ?
O5 Sm1 N1 127.36(7) . . ?
O4 Sm1 N1 83.81(7) . . ?
O9 Sm1 N1 136.78(6) 1_655 . ?
N2 Sm1 N1 63.90(7) . . ?
O8 Sm1 C1 98.27(8) 1_655 . ?
O7 Sm1 C1 75.96(7) . . ?
O1 Sm1 C1 26.60(7) . . ?
O2 Sm1 C1 26.58(7) . . ?
O5 Sm1 C1 146.51(7) . . ?
O4 Sm1 C1 157.93(7) . . ?
O9 Sm1 C1 107.61(7) 1_655 . ?
N2 Sm1 C1 97.79(7) . . ?
N1 Sm1 C1 74.24(8) . . ?
O8 Sm1 C10 90.39(9) 1_655 . ?
O7 Sm1 C10 99.01(7) . . ?
O1 Sm1 C10 161.07(7) . . ?
O2 Sm1 C10 145.50(7) . . ?
O5 Sm1 C10 26.46(7) . . ?
O4 Sm1 C10 26.29(7) . . ?
O9 Sm1 C10 77.04(7) 1_655 . ?
N2 Sm1 C10 76.00(7) . . ?
N1 Sm1 C10 107.66(8) . . ?
C1 Sm1 C10 171.31(8) . . ?
C28 N1 C32 117.8(2) . . ?
C28 N1 Sm1 122.15(18) . . ?
C32 N1 Sm1 119.71(17) . . ?
C1 O1 Sm1 92.60(17) . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 118.7(2) . . ?
O1 C1 C2 118.6(2) . . ?
O2 C1 Sm1 62.07(14) . . ?
O1 C1 Sm1 60.79(15) . . ?
C2 C1 Sm1 176.6(2) . . ?
C1 O2 Sm1 91.35(16) . . ?
C39 N2 C36 118.3(2) . . ?
C39 N2 Sm1 121.82(18) . . ?
C36 N2 Sm1 119.66(16) . . ?
C2 O3 C9 112.7(2) . . ?
C10 O4 Sm1 91.54(18) . . ?
C10 O5 Sm1 91.88(16) . . ?
O3 C2 C3 109.0(2) . . ?
O3 C2 C1 111.2(2) . . ?
C3 C2 C1 108.7(2) . . ?
O3 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C12 C17 C16 120.2(3) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C39 C38 123.2(3) . . ?
N2 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
N1 C28 C29 123.3(3) . . ?
N1 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C38 C39 118.9(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C38 C37 C35 119.5(3) . . ?
C38 C37 H37 120.2 . . ?
C35 C37 H37 120.2 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C36 C35 C37 117.8(2) . . ?
C36 C35 C34 119.7(3) . . ?
C37 C35 C34 122.4(3) . . ?
C32 C31 C30 117.7(3) . . ?
C32 C31 C33 120.1(3) . . ?
C30 C31 C33 122.1(3) . . ?
N2 C36 C35 122.2(2) . . ?
N2 C36 C32 118.4(2) . . ?
C35 C36 C32 119.3(2) . . ?
N1 C32 C31 122.8(3) . . ?
N1 C32 C36 117.8(2) . . ?
C31 C32 C36 119.4(3) . . ?
C34 C33 C31 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C31 C33 H33 119.7 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C4 C3 C8 119.2(3) . . ?
C4 C3 C2 119.9(3) . . ?
C8 C3 C2 120.9(3) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C11 O6 C18 112.5(2) . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C19 O7 Sm1 131.30(18) . . ?
C3 C8 C7 119.8(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C19 O8 Sm1 128.60(17) . 1_455 ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 O9 C27 112.08(19) . . ?
C20 O9 Sm1 120.91(14) . 1_455 ?
C27 O9 Sm1 127.00(15) . 1_455 ?
O8 C19 O7 126.0(2) . . ?
O8 C19 C20 117.8(2) . . ?
O7 C19 C20 116.1(2) . . ?
O4 C10 O5 122.7(3) . . ?
O4 C10 C11 117.9(3) . . ?
O5 C10 C11 119.3(2) . . ?
O4 C10 Sm1 62.17(15) . . ?
O5 C10 Sm1 61.65(15) . . ?
C11 C10 Sm1 165.8(2) . . ?
O9 C20 C21 112.3(2) . . ?
O9 C20 C19 107.0(2) . . ?
C21 C20 C19 111.9(2) . . ?
O9 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
O6 C11 C12 108.1(2) . . ?
O6 C11 C10 113.7(3) . . ?
C12 C11 C10 107.0(2) . . ?
O6 C11 H11 109.3 . . ?
C12 C11 H11 109.3 . . ?
C10 C11 H11 109.3 . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 C20 120.0(3) . . ?
C26 C21 C20 121.1(2) . . ?
C17 C12 C13 119.4(3) . . ?
C17 C12 C11 120.1(3) . . ?
C13 C12 C11 120.4(3) . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_I95ZB148A_0m_c
_audit_block_doi                 10.5517/ccdc.csd.cc2ck6rx
_database_code_depnum_ccdc_archive 'CCDC 2191289'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 N2 O9 Tb'
_chemical_formula_sum            'C39 H35 N2 O9 Tb'
_chemical_formula_weight         834.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.0361(3)
_cell_length_b                   23.6180(10)
_cell_length_c                   12.3265(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.962(2)
_cell_angle_gamma                90
_cell_volume                     1725.21(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.62

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.110
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41922
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10520
_reflns_number_gt                10265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.991

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.2846P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10520
_refine_ls_number_parameters     464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.002
_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
Tb1 Tb 1.13419(2) 0.49410(2) 0.73016(2) 0.01011(4) Uani 1 1 d . . . . .
O1 O 0.9067(5) 0.57998(12) 0.6801(2) 0.0157(6) Uani 1 1 d . . . . .
O2 O 1.1415(5) 0.55442(13) 0.5726(3) 0.0169(6) Uani 1 1 d . . . . .
O3 O 0.6641(5) 0.63492(14) 0.4873(3) 0.0232(7) Uani 1 1 d . . . . .
O4 O 1.3568(5) 0.44101(12) 0.8863(2) 0.0156(6) Uani 1 1 d . . . . .
O5 O 1.0249(5) 0.40489(12) 0.8112(2) 0.0140(5) Uani 1 1 d . . . . .
O6 O 1.1121(6) 0.31564(14) 0.9677(3) 0.0233(7) Uani 1 1 d . . . . .
O7 O 0.7915(4) 0.46308(12) 0.6188(2) 0.0128(5) Uani 1 1 d . . . . .
O8 O 0.5107(4) 0.4906(2) 0.7019(2) 0.0144(5) Uani 1 1 d . . . . .
O9 O 0.2332(5) 0.41650(13) 0.6073(2) 0.0125(5) Uani 1 1 d . . . . .
N1 N 0.9869(5) 0.52557(14) 0.9000(3) 0.0120(6) Uani 1 1 d . . . . .
N2 N 1.3321(5) 0.57982(15) 0.8299(3) 0.0128(6) Uani 1 1 d . . . . .
C1 C 0.9896(7) 0.58599(18) 0.5949(3) 0.0152(8) Uani 1 1 d . . . . .
C2 C 0.9030(7) 0.63495(18) 0.5150(4) 0.0181(8) Uani 1 1 d . . . . .
H2 H 0.966353 0.630831 0.446077 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9799(7) 0.69072(18) 0.5700(4) 0.0194(8) Uani 1 1 d . . . . .
C4 C 1.1938(9) 0.7117(2) 0.5679(5) 0.0336(12) Uani 1 1 d . . . . .
H4 H 1.292075 0.691769 0.529668 0.040 Uiso 1 1 calc R U . . .
C5 C 1.2634(9) 0.7621(2) 0.6222(6) 0.0397(14) Uani 1 1 d . . . . .
H5 H 1.409339 0.776547 0.619893 0.048 Uiso 1 1 calc R U . . .
C6 C 1.1257(9) 0.7914(2) 0.6791(5) 0.0301(11) Uani 1 1 d . . . . .
H6 H 1.177210 0.825150 0.717820 0.036 Uiso 1 1 calc R U . . .
C7 C 0.9107(10) 0.7711(2) 0.6793(5) 0.0337(12) Uani 1 1 d . . . . .
H7 H 0.811758 0.791308 0.716716 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8401(9) 0.7209(2) 0.6246(4) 0.0291(11) Uani 1 1 d . . . . .
H8 H 0.692179 0.707268 0.624885 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5766(9) 0.5848(2) 0.4293(5) 0.0286(10) Uani 1 1 d . . . . .
H9A H 0.411401 0.586437 0.413299 0.043 Uiso 1 1 calc R U . . .
H9B H 0.626038 0.551547 0.474988 0.043 Uiso 1 1 calc R U . . .
H9C H 0.632595 0.582201 0.359859 0.043 Uiso 1 1 calc R U . . .
C10 C 1.2176(8) 0.40121(18) 0.8735(4) 0.0141(8) Uani 1 1 d . . . . .
C11 C 1.2896(8) 0.3446(2) 0.9314(4) 0.0168(9) Uani 1 1 d . . . . .
H11 H 1.415215 0.351401 0.995634 0.020 Uiso 1 1 calc R U . . .
C12 C 1.3734(7) 0.30750(17) 0.8474(4) 0.0165(8) Uani 1 1 d . . . . .
C13 C 1.5710(9) 0.3215(2) 0.8115(4) 0.0185(11) Uani 1 1 d . . . . .
H13 H 1.657845 0.353074 0.842957 0.022 Uiso 1 1 calc R U . . .
C14 C 1.6424(8) 0.2895(2) 0.7295(4) 0.0243(10) Uani 1 1 d . . . . .
H14 H 1.776783 0.299624 0.704736 0.029 Uiso 1 1 calc R U . . .
C15 C 1.5178(9) 0.2429(2) 0.6839(4) 0.0256(10) Uani 1 1 d . . . . .
H15 H 1.566764 0.220940 0.628325 0.031 Uiso 1 1 calc R U . . .
C16 C 1.3202(8) 0.22875(19) 0.7206(4) 0.0235(9) Uani 1 1 d . . . . .
H16 H 1.233452 0.197046 0.689941 0.028 Uiso 1 1 calc R U . . .
C17 C 1.2506(7) 0.26092(18) 0.8018(4) 0.0186(8) Uani 1 1 d . . . . .
H17 H 1.116212 0.250877 0.826650 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0273(10) 0.3464(3) 1.0511(5) 0.0300(12) Uani 1 1 d . . . . .
H18A H 0.968721 0.383068 1.021385 0.045 Uiso 1 1 calc R U . . .
H18B H 1.149417 0.352459 1.114824 0.045 Uiso 1 1 calc R U . . .
H18C H 0.905866 0.324720 1.074218 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5913(6) 0.46172(16) 0.6336(3) 0.0105(7) Uani 1 1 d . . . . .
C20 C 0.4349(6) 0.41914(17) 0.5631(3) 0.0114(7) Uani 1 1 d . . . . .
H20 H 0.508735 0.381073 0.571379 0.014 Uiso 1 1 calc R U . . .
C21 C 0.3871(6) 0.43500(17) 0.4409(3) 0.0130(7) Uani 1 1 d . . . . .
C22 C 0.5457(8) 0.4235(2) 0.3759(4) 0.0209(9) Uani 1 1 d . . . . .
H22 H 0.682138 0.404780 0.407422 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5073(8) 0.4391(2) 0.2658(4) 0.0268(10) Uani 1 1 d . . . . .
H23 H 0.617507 0.430986 0.222302 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3096(8) 0.4663(2) 0.2185(4) 0.0273(10) Uani 1 1 d . . . . .
H24 H 0.284363 0.477238 0.142989 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1490(8) 0.4773(2) 0.2821(4) 0.0248(10) Uani 1 1 d . . . . .
H25 H 0.011655 0.495415 0.249783 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1873(7) 0.46214(18) 0.3932(4) 0.0179(8) Uani 1 1 d . . . . .
H26 H 0.076960 0.470291 0.436573 0.021 Uiso 1 1 calc R U . . .
C27 C 0.1063(7) 0.36537(17) 0.5745(4) 0.0153(8) Uani 1 1 d . . . . .
H01A H 0.074610 0.362455 0.493707 0.023 Uiso 1 1 calc R U . . .
H27 H -0.036180 0.366578 0.601526 0.023 Uiso 1 1 calc R U . . .
H01C H 0.194387 0.332433 0.606008 0.023 Uiso 1 1 calc R U . . .
C28 C 1.4998(7) 0.60656(18) 0.7952(4) 0.0152(7) Uani 1 1 d . . . . .
H39 H 1.556183 0.590851 0.734908 0.018 Uiso 1 1 calc R U . . .
C29 C 1.5981(9) 0.6568(2) 0.8431(5) 0.0185(10) Uani 1 1 d . . . . .
H38 H 1.719229 0.674196 0.816506 0.022 Uiso 1 1 calc R U . . .
C30 C 1.5147(7) 0.68041(18) 0.9298(4) 0.0187(8) Uani 1 1 d . . . . .
H37 H 1.576569 0.714699 0.962739 0.022 Uiso 1 1 calc R U . . .
C31 C 1.3374(8) 0.6533(2) 0.9689(4) 0.0174(9) Uani 1 1 d . . . . .
C32 C 1.2513(7) 0.60294(18) 0.9155(4) 0.0121(7) Uani 1 1 d . . . . .
C33 C 1.2502(8) 0.6743(2) 1.0606(4) 0.0211(9) Uani 1 1 d . . . . .
H34 H 1.308340 0.708486 1.095468 0.025 Uiso 1 1 calc R U . . .
C34 C 1.0850(8) 0.6460(2) 1.0988(4) 0.0208(9) Uani 1 1 d . . . . .
H33 H 1.031114 0.660102 1.161214 0.025 Uiso 1 1 calc R U . . .
C35 C 0.9911(7) 0.59500(18) 1.0456(3) 0.0149(8) Uani 1 1 d . . . . .
C36 C 1.0717(6) 0.57335(17) 0.9543(3) 0.0122(7) Uani 1 1 d . . . . .
C37 C 0.8094(7) 0.56615(19) 1.0786(4) 0.0179(8) Uani 1 1 d . . . . .
H30 H 0.748000 0.579712 1.139207 0.022 Uiso 1 1 calc R U . . .
C38 C 0.7228(7) 0.51863(19) 1.0228(3) 0.0170(8) Uani 1 1 d . . . . .
H29 H 0.601131 0.498806 1.044342 0.020 Uiso 1 1 calc R U . . .
C39 C 0.8161(6) 0.4994(3) 0.9331(3) 0.0146(8) Uani 1 1 d . . . . .
H28 H 0.754593 0.466459 0.894590 0.017 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
Tb1 O8 2.366(2) 1_655 ?
Tb1 O7 2.371(3) . ?
Tb1 O2 2.416(3) . ?
Tb1 O1 2.461(3) . ?
Tb1 O4 2.470(3) . ?
Tb1 O5 2.475(3) . ?
Tb1 O9 2.521(3) 1_655 ?
Tb1 N1 2.536(3) . ?
Tb1 N2 2.545(3) . ?
Tb1 C1 2.775(4) . ?
Tb1 C10 2.802(5) . ?
O1 C1 1.255(5) . ?
O2 C1 1.252(5) . ?
O3 C2 1.418(5) . ?
O3 C9 1.430(6) . ?
O4 C10 1.251(5) . ?
O5 C10 1.268(5) . ?
O6 C11 1.414(6) . ?
O6 C18 1.430(6) . ?
O7 C19 1.257(4) . ?
O8 C19 1.251(5) . ?
O9 C20 1.426(5) . ?
O9 C27 1.446(5) . ?
N1 C39 1.330(6) . ?
N1 C36 1.361(5) . ?
N2 C28 1.331(5) . ?
N2 C32 1.358(5) . ?
C1 C2 1.544(6) . ?
C2 C3 1.513(6) . ?
C2 H2 1.0000 . ?
C3 C8 1.375(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.391(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.539(6) . ?
C11 C12 1.515(7) . ?
C11 H11 1.0000 . ?
C12 C17 1.385(6) . ?
C12 C13 1.389(7) . ?
C13 C14 1.394(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.531(5) . ?
C20 C21 1.526(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.386(6) . ?
C21 C26 1.394(5) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H01A 0.9800 . ?
C27 H27 0.9800 . ?
C27 H01C 0.9800 . ?
C28 C29 1.406(7) . ?
C28 H39 0.9500 . ?
C29 C30 1.381(7) . ?
C29 H38 0.9500 . ?
C30 C31 1.409(7) . ?
C30 H37 0.9500 . ?
C31 C32 1.410(6) . ?
C31 C33 1.424(6) . ?
C32 C36 1.446(6) . ?
C33 C34 1.356(7) . ?
C33 H34 0.9500 . ?
C34 C35 1.437(6) . ?
C34 H33 0.9500 . ?
C35 C36 1.405(5) . ?
C35 C37 1.415(6) . ?
C37 C38 1.367(6) . ?
C37 H30 0.9500 . ?
C38 C39 1.409(6) . ?
C38 H29 0.9500 . ?
C39 H28 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
O8 Tb1 O7 131.35(10) 1_655 . ?
O8 Tb1 O2 74.77(12) 1_655 . ?
O7 Tb1 O2 82.17(11) . . ?
O8 Tb1 O1 119.86(14) 1_655 . ?
O7 Tb1 O1 74.08(10) . . ?
O2 Tb1 O1 53.64(10) . . ?
O8 Tb1 O4 72.64(11) 1_655 . ?
O7 Tb1 O4 125.45(10) . . ?
O2 Tb1 O4 146.69(10) . . ?
O1 Tb1 O4 143.96(10) . . ?
O8 Tb1 O5 111.54(14) 1_655 . ?
O7 Tb1 O5 72.58(10) . . ?
O2 Tb1 O5 150.91(11) . . ?
O1 Tb1 O5 128.61(10) . . ?
O4 Tb1 O5 53.14(9) . . ?
O8 Tb1 O9 62.72(13) 1_655 1_655 ?
O7 Tb1 O9 73.01(9) . 1_655 ?
O2 Tb1 O9 84.44(10) . 1_655 ?
O1 Tb1 O9 129.30(10) . 1_655 ?
O4 Tb1 O9 86.74(10) . 1_655 ?
O5 Tb1 O9 74.67(10) . 1_655 ?
O8 Tb1 N1 129.01(10) 1_655 . ?
O7 Tb1 N1 99.46(10) . . ?
O2 Tb1 N1 123.60(11) . . ?
O1 Tb1 N1 72.47(10) . . ?
O4 Tb1 N1 74.32(10) . . ?
O5 Tb1 N1 75.76(10) . . ?
O9 Tb1 N1 150.39(10) 1_655 . ?
O8 Tb1 N2 73.93(13) 1_655 . ?
O7 Tb1 N2 143.44(10) . . ?
O2 Tb1 N2 80.82(12) . . ?
O1 Tb1 N2 69.75(11) . . ?
O4 Tb1 N2 83.78(11) . . ?
O5 Tb1 N2 128.23(10) . . ?
O9 Tb1 N2 136.49(10) 1_655 . ?
N1 Tb1 N2 64.81(11) . . ?
O8 Tb1 C1 98.05(14) 1_655 . ?
O7 Tb1 C1 75.73(11) . . ?
O2 Tb1 C1 26.78(11) . . ?
O1 Tb1 C1 26.89(11) . . ?
O4 Tb1 C1 158.11(11) . . ?
O5 Tb1 C1 146.21(11) . . ?
O9 Tb1 C1 106.91(11) 1_655 . ?
N1 Tb1 C1 98.46(11) . . ?
N2 Tb1 C1 74.53(12) . . ?
O8 Tb1 C10 90.18(14) 1_655 . ?
O7 Tb1 C10 98.95(12) . . ?
O2 Tb1 C10 160.09(11) . . ?
O1 Tb1 C10 145.90(11) . . ?
O4 Tb1 C10 26.50(11) . . ?
O5 Tb1 C10 26.91(11) . . ?
O9 Tb1 C10 76.99(11) 1_655 . ?
N1 Tb1 C10 76.01(12) . . ?
N2 Tb1 C10 107.87(12) . . ?
C1 Tb1 C10 171.77(12) . . ?
C1 O1 Tb1 90.6(2) . . ?
C1 O2 Tb1 92.8(3) . . ?
C2 O3 C9 112.5(4) . . ?
C10 O4 Tb1 91.7(3) . . ?
C10 O5 Tb1 91.1(2) . . ?
C11 O6 C18 112.2(4) . . ?
C19 O7 Tb1 132.9(3) . . ?
C19 O8 Tb1 128.7(3) . 1_455 ?
C20 O9 C27 112.0(3) . . ?
C20 O9 Tb1 121.0(2) . 1_455 ?
C27 O9 Tb1 127.0(2) . 1_455 ?
C39 N1 C36 118.3(4) . . ?
C39 N1 Tb1 122.1(3) . . ?
C36 N1 Tb1 119.4(2) . . ?
C28 N2 C32 117.8(4) . . ?
C28 N2 Tb1 122.6(3) . . ?
C32 N2 Tb1 119.3(3) . . ?
O2 C1 O1 122.8(4) . . ?
O2 C1 C2 118.6(4) . . ?
O1 C1 C2 118.6(4) . . ?
O2 C1 Tb1 60.4(2) . . ?
O1 C1 Tb1 62.5(2) . . ?
C2 C1 Tb1 177.0(3) . . ?
O3 C2 C3 108.6(4) . . ?
O3 C2 C1 111.0(3) . . ?
C3 C2 C1 109.2(4) . . ?
O3 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C8 C3 C4 118.9(5) . . ?
C8 C3 C2 120.5(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 121.3(5) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 122.8(4) . . ?
O4 C10 C11 118.1(4) . . ?
O5 C10 C11 119.0(4) . . ?
O4 C10 Tb1 61.8(2) . . ?
O5 C10 Tb1 62.0(2) . . ?
C11 C10 Tb1 166.9(3) . . ?
O6 C11 C12 108.0(4) . . ?
O6 C11 C10 113.8(4) . . ?
C12 C11 C10 106.7(4) . . ?
O6 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
C10 C11 H11 109.4 . . ?
C17 C12 C13 119.1(4) . . ?
C17 C12 C11 120.9(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 121.1(4) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 O7 126.3(4) . . ?
O8 C19 C20 117.6(3) . . ?
O7 C19 C20 116.1(3) . . ?
O9 C20 C21 111.9(3) . . ?
O9 C20 C19 106.9(3) . . ?
C21 C20 C19 112.3(3) . . ?
O9 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 C20 120.0(4) . . ?
C26 C21 C20 121.0(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O9 C27 H01A 109.5 . . ?
O9 C27 H27 109.5 . . ?
H01A C27 H27 109.5 . . ?
O9 C27 H01C 109.5 . . ?
H01A C27 H01C 109.5 . . ?
H27 C27 H01C 109.5 . . ?
N2 C28 C29 123.5(4) . . ?
N2 C28 H39 118.3 . . ?
C29 C28 H39 118.3 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H38 120.7 . . ?
C28 C29 H38 120.7 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H37 120.2 . . ?
C31 C30 H37 120.2 . . ?
C30 C31 C32 117.4(4) . . ?
C30 C31 C33 122.2(4) . . ?
C32 C31 C33 120.4(4) . . ?
N2 C32 C31 123.2(4) . . ?
N2 C32 C36 117.7(4) . . ?
C31 C32 C36 119.1(4) . . ?
C34 C33 C31 120.8(4) . . ?
C34 C33 H34 119.6 . . ?
C31 C33 H34 119.6 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H33 119.8 . . ?
C35 C34 H33 119.8 . . ?
C36 C35 C37 117.4(4) . . ?
C36 C35 C34 120.3(4) . . ?
C37 C35 C34 122.2(4) . . ?
N1 C36 C35 122.7(4) . . ?
N1 C36 C32 118.3(4) . . ?
C35 C36 C32 119.0(4) . . ?
C38 C37 C35 119.6(4) . . ?
C38 C37 H30 120.2 . . ?
C35 C37 H30 120.2 . . ?
C37 C38 C39 119.2(4) . . ?
C37 C38 H29 120.4 . . ?
C39 C38 H29 120.4 . . ?
N1 C39 C38 122.7(5) . . ?
N1 C39 H28 118.6 . . ?
C38 C39 H28 118.6 . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_I95ZB120_0m_c
_audit_block_doi                 10.5517/ccdc.csd.cc2ck6pv
_database_code_depnum_ccdc_archive 'CCDC 2191287'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 Eu N2 O9'
_chemical_formula_sum            'C39 H35 Eu N2 O9'
_chemical_formula_weight         827.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.0481(3)
_cell_length_b                   23.7053(12)
_cell_length_c                   12.2981(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.971(2)
_cell_angle_gamma                90
_cell_volume                     1730.98(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.95

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39938
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         30.668
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10639
_reflns_number_gt                8750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.998

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)+2.8411P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10639
_refine_ls_number_parameters     463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Eu1 Eu 0.63508(4) 0.51061(2) 0.72923(2) 0.01367(7) Uani 1 1 d . . . . .
O1 O 0.8573(8) 0.56372(19) 0.8891(4) 0.0210(11) Uani 1 1 d . . . . .
O2 O 0.5258(8) 0.59943(19) 0.8132(4) 0.0191(10) Uani 1 1 d . . . . .
O3 O 0.6110(9) 0.6887(2) 0.9687(5) 0.0261(12) Uani 1 1 d . . . . .
O4 O 0.6439(9) 0.4492(2) 0.5699(5) 0.0206(11) Uani 1 1 d . . . . .
O5 O 0.4059(8) 0.42473(19) 0.6778(4) 0.0187(10) Uani 1 1 d . . . . .
O6 O 0.1647(9) 0.3694(2) 0.4850(5) 0.0249(12) Uani 1 1 d . . . . .
O7 O 0.2920(7) 0.54222(19) 0.6146(4) 0.0168(10) Uani 1 1 d . . . . .
O8 O 0.0139(7) 0.5144(4) 0.6998(3) 0.0195(10) Uani 1 1 d . . . . .
O9 O -0.2649(8) 0.5890(2) 0.6064(4) 0.0165(10) Uani 1 1 d . . . . .
N1 N 0.8343(9) 0.4244(2) 0.8302(5) 0.0161(11) Uani 1 1 d . . . . .
N2 N 0.4876(9) 0.4777(2) 0.9003(5) 0.0153(11) Uani 1 1 d . . . . .
C1 C 0.7188(13) 0.6033(3) 0.8764(7) 0.0175(15) Uani 1 1 d . . . . .
C2 C 0.7874(14) 0.6595(4) 0.9324(7) 0.0219(19) Uani 1 1 d . . . . .
H2 H 0.912472 0.653086 0.997138 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8735(11) 0.6965(3) 0.8479(6) 0.0183(14) Uani 1 1 d . . . . .
C4 C 1.0728(17) 0.6820(4) 0.8137(9) 0.025(2) Uani 1 1 d . . . . .
H4 H 1.159491 0.650707 0.845919 0.030 Uiso 1 1 calc R U . . .
C5 C 1.1438(14) 0.7143(3) 0.7309(7) 0.0260(16) Uani 1 1 d . . . . .
H5 H 1.278501 0.704345 0.706443 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0197(14) 0.7605(3) 0.6844(7) 0.0287(17) Uani 1 1 d . . . . .
H6 H 1.068286 0.781999 0.628102 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8238(14) 0.7749(3) 0.7211(7) 0.0268(17) Uani 1 1 d . . . . .
H7 H 0.739883 0.806971 0.690683 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7492(12) 0.7430(3) 0.8017(6) 0.0232(15) Uani 1 1 d . . . . .
H8 H 0.613621 0.752911 0.825313 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5262(17) 0.6584(4) 1.0526(8) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.467920 0.621787 1.023260 0.053 Uiso 1 1 calc R U . . .
H9B H 0.404684 0.680128 1.075265 0.053 Uiso 1 1 calc R U . . .
H9C H 0.647762 0.652614 1.116665 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4902(11) 0.4181(3) 0.5923(6) 0.0168(13) Uani 1 1 d . . . . .
C11 C 0.4038(12) 0.3696(3) 0.5122(6) 0.0212(15) Uani 1 1 d . . . . .
H11 H 0.466878 0.373576 0.443097 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4788(12) 0.3142(3) 0.5678(6) 0.0232(15) Uani 1 1 d . . . . .
C13 C 0.6928(14) 0.2933(3) 0.5680(8) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.792132 0.313431 0.530900 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7632(15) 0.2434(4) 0.6214(9) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.908823 0.229179 0.618672 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6251(15) 0.2138(3) 0.6791(7) 0.0319(19) Uani 1 1 d . . . . .
H15 H 0.676567 0.180218 0.717840 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4103(16) 0.2342(4) 0.6790(8) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.311605 0.214197 0.716733 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3391(15) 0.2845(3) 0.6233(7) 0.0334(19) Uani 1 1 d . . . . .
H17 H 0.191759 0.298271 0.623733 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0778(14) 0.4196(3) 0.4285(8) 0.0324(19) Uani 1 1 d . . . . .
H18A H 0.130303 0.422251 0.358023 0.049 Uiso 1 1 calc R U . . .
H18B H 0.130529 0.452470 0.474408 0.049 Uiso 1 1 calc R U . . .
H18C H -0.087203 0.418474 0.414170 0.049 Uiso 1 1 calc R U . . .
C19 C 0.0942(11) 0.5435(3) 0.6310(5) 0.0146(13) Uani 1 1 d . . . . .
C20 C -0.0639(10) 0.5864(3) 0.5602(5) 0.0129(12) Uani 1 1 d . . . . .
H20 H 0.010032 0.624310 0.567937 0.016 Uiso 1 1 calc R U . . .
C21 C -0.1139(11) 0.5705(3) 0.4388(6) 0.0169(13) Uani 1 1 d . . . . .
C22 C 0.0450(13) 0.5819(3) 0.3727(7) 0.0248(16) Uani 1 1 d . . . . .
H22 H 0.181156 0.600653 0.403815 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0059(13) 0.5661(3) 0.2624(7) 0.0296(17) Uani 1 1 d . . . . .
H23 H 0.115115 0.574132 0.218371 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1931(14) 0.5386(3) 0.2157(7) 0.0332(19) Uani 1 1 d . . . . .
H24 H -0.220022 0.527421 0.140127 0.040 Uiso 1 1 calc R U . . .
C25 C -0.3502(13) 0.5279(3) 0.2808(6) 0.0294(19) Uani 1 1 d . . . . .
H25 H -0.487429 0.509757 0.249137 0.035 Uiso 1 1 calc R U . . .
C26 C -0.3123(12) 0.5430(3) 0.3911(6) 0.0210(15) Uani 1 1 d . . . . .
H26 H -0.421954 0.534621 0.434686 0.025 Uiso 1 1 calc R U . . .
C27 C -0.3916(11) 0.6399(3) 0.5736(6) 0.0191(14) Uani 1 1 d . . . . .
H27A H -0.430977 0.641676 0.492610 0.029 Uiso 1 1 calc R U . . .
H27B H -0.300244 0.672827 0.601511 0.029 Uiso 1 1 calc R U . . .
H27C H -0.529596 0.639699 0.604425 0.029 Uiso 1 1 calc R U . . .
C28 C 1.0009(11) 0.3978(3) 0.7954(6) 0.0175(14) Uani 1 1 d . . . . .
H28 H 1.058345 0.413997 0.735794 0.021 Uiso 1 1 calc R U . . .
C29 C 1.0973(18) 0.3474(4) 0.8410(9) 0.025(2) Uani 1 1 d . . . . .
H29 H 1.216024 0.329775 0.812961 0.030 Uiso 1 1 calc R U . . .
C30 C 1.0140(13) 0.3238(3) 0.9284(7) 0.0249(16) Uani 1 1 d . . . . .
H30 H 1.076392 0.289799 0.961800 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8377(14) 0.3506(3) 0.9671(7) 0.0199(17) Uani 1 1 d . . . . .
C32 C 0.7519(12) 0.4005(3) 0.9159(6) 0.0146(14) Uani 1 1 d . . . . .
C33 C 0.7492(13) 0.3293(3) 1.0598(7) 0.0250(16) Uani 1 1 d . . . . .
H33 H 0.807084 0.295096 1.094201 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5861(15) 0.3570(4) 1.0988(8) 0.028(2) Uani 1 1 d . . . . .
H34 H 0.533144 0.342719 1.161367 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4914(12) 0.4082(3) 1.0460(6) 0.0175(14) Uani 1 1 d . . . . .
C36 C 0.5734(11) 0.4299(3) 0.9556(6) 0.0157(13) Uani 1 1 d . . . . .
C37 C 0.3108(12) 0.4367(3) 1.0791(6) 0.0204(15) Uani 1 1 d . . . . .
H37 H 0.249794 0.422828 1.139668 0.024 Uiso 1 1 calc R U . . .
C38 C 0.2235(11) 0.4840(3) 1.0245(6) 0.0188(14) Uani 1 1 d . . . . .
H38 H 0.100969 0.503235 1.046098 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3177(10) 0.5042(5) 0.9350(5) 0.0195(17) Uani 1 1 d . . . . .
H39 H 0.258473 0.537656 0.898106 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O8 2.389(4) 1_655 ?
Eu1 O7 2.396(4) . ?
Eu1 O4 2.450(5) . ?
Eu1 O5 2.476(5) . ?
Eu1 O2 2.489(5) . ?
Eu1 O1 2.500(5) . ?
Eu1 O9 2.540(5) 1_655 ?
Eu1 N2 2.559(6) . ?
Eu1 N1 2.569(5) . ?
Eu1 C10 2.802(7) . ?
Eu1 C1 2.830(8) . ?
O1 C1 1.247(8) . ?
O2 C1 1.277(9) . ?
O3 C2 1.413(10) . ?
O3 C9 1.430(11) . ?
O4 C10 1.258(8) . ?
O5 C10 1.263(8) . ?
O6 C11 1.421(8) . ?
O6 C18 1.427(9) . ?
O7 C19 1.251(7) . ?
O8 C19 1.258(8) . ?
O9 C20 1.438(8) . ?
O9 C27 1.444(8) . ?
N1 C28 1.327(8) . ?
N1 C32 1.372(9) . ?
N2 C39 1.340(9) . ?
N2 C36 1.371(8) . ?
C1 C2 1.522(11) . ?
C2 C3 1.524(11) . ?
C2 H2 1.0000 . ?
C3 C4 1.393(13) . ?
C3 C8 1.394(9) . ?
C4 C5 1.405(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.539(10) . ?
C11 C12 1.509(10) . ?
C11 H11 1.0000 . ?
C12 C17 1.377(11) . ?
C12 C13 1.386(11) . ?
C13 C14 1.379(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.547(9) . ?
C20 C21 1.513(9) . ?
C20 H20 1.0000 . ?
C21 C26 1.393(9) . ?
C21 C22 1.398(10) . ?
C22 C23 1.383(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.400(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(10) . ?
C31 C33 1.440(11) . ?
C32 C36 1.445(10) . ?
C33 C34 1.347(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.443(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(9) . ?
C35 C37 1.408(10) . ?
C37 C38 1.362(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.415(10) . ?
C38 H38 0.9500 . ?
C39 H39 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
O8 Eu1 O7 130.35(17) 1_655 . ?
O8 Eu1 O4 74.53(19) 1_655 . ?
O7 Eu1 O4 82.16(17) . . ?
O8 Eu1 O5 119.9(2) 1_655 . ?
O7 Eu1 O5 74.15(16) . . ?
O4 Eu1 O5 53.39(16) . . ?
O8 Eu1 O2 111.7(2) 1_655 . ?
O7 Eu1 O2 73.20(15) . . ?
O4 Eu1 O2 151.94(17) . . ?
O5 Eu1 O2 128.42(15) . . ?
O8 Eu1 O1 73.31(18) 1_655 . ?
O7 Eu1 O1 125.51(15) . . ?
O4 Eu1 O1 146.92(17) . . ?
O5 Eu1 O1 143.69(16) . . ?
O2 Eu1 O1 52.65(15) . . ?
O8 Eu1 O9 62.5(2) 1_655 1_655 ?
O7 Eu1 O9 72.47(15) . 1_655 ?
O4 Eu1 O9 85.15(17) . 1_655 ?
O5 Eu1 O9 129.42(16) . 1_655 ?
O2 Eu1 O9 74.91(16) . 1_655 ?
O1 Eu1 O9 86.89(16) . 1_655 ?
O8 Eu1 N2 129.10(17) 1_655 . ?
O7 Eu1 N2 100.42(17) . . ?
O4 Eu1 N2 122.73(17) . . ?
O5 Eu1 N2 72.15(16) . . ?
O2 Eu1 N2 75.82(17) . . ?
O1 Eu1 N2 74.11(17) . . ?
O9 Eu1 N2 150.68(16) 1_655 . ?
O8 Eu1 N1 74.2(2) 1_655 . ?
O7 Eu1 N1 143.81(16) . . ?
O4 Eu1 N1 80.45(19) . . ?
O5 Eu1 N1 69.98(17) . . ?
O2 Eu1 N1 127.55(18) . . ?
O1 Eu1 N1 83.58(18) . . ?
O9 Eu1 N1 136.62(17) 1_655 . ?
N2 Eu1 N1 64.21(18) . . ?
O8 Eu1 C10 97.9(2) 1_655 . ?
O7 Eu1 C10 75.79(18) . . ?
O4 Eu1 C10 26.65(18) . . ?
O5 Eu1 C10 26.77(17) . . ?
O2 Eu1 C10 146.51(18) . . ?
O1 Eu1 C10 157.89(17) . . ?
O9 Eu1 C10 107.36(18) 1_655 . ?
N2 Eu1 C10 97.89(19) . . ?
N1 Eu1 C10 74.45(19) . . ?
O8 Eu1 C1 90.5(2) 1_655 . ?
O7 Eu1 C1 99.39(19) . . ?
O4 Eu1 C1 160.8(2) . . ?
O5 Eu1 C1 145.6(2) . . ?
O2 Eu1 C1 26.81(18) . . ?
O1 Eu1 C1 26.12(18) . . ?
O9 Eu1 C1 77.2(2) 1_655 . ?
N2 Eu1 C1 76.0(2) . . ?
N1 Eu1 C1 107.3(2) . . ?
C10 Eu1 C1 171.6(2) . . ?
C1 O1 Eu1 91.9(5) . . ?
C1 O2 Eu1 91.6(4) . . ?
C2 O3 C9 112.2(6) . . ?
C10 O4 Eu1 92.5(4) . . ?
C10 O5 Eu1 91.2(4) . . ?
C11 O6 C18 112.0(6) . . ?
C19 O7 Eu1 131.3(4) . . ?
C19 O8 Eu1 128.8(5) . 1_455 ?
C20 O9 C27 111.6(5) . . ?
C20 O9 Eu1 121.2(4) . 1_455 ?
C27 O9 Eu1 127.1(4) . 1_455 ?
C28 N1 C32 117.4(6) . . ?
C28 N1 Eu1 122.5(5) . . ?
C32 N1 Eu1 119.6(4) . . ?
C39 N2 C36 118.0(6) . . ?
C39 N2 Eu1 121.8(5) . . ?
C36 N2 Eu1 120.1(4) . . ?
O1 C1 O2 122.5(7) . . ?
O1 C1 C2 118.9(7) . . ?
O2 C1 C2 118.4(6) . . ?
O1 C1 Eu1 62.0(4) . . ?
O2 C1 Eu1 61.6(4) . . ?
C2 C1 Eu1 165.9(6) . . ?
O3 C2 C1 114.5(7) . . ?
O3 C2 C3 108.1(6) . . ?
C1 C2 C3 107.1(7) . . ?
O3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C4 C3 C8 120.1(8) . . ?
C4 C3 C2 119.5(7) . . ?
C8 C3 C2 120.3(7) . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 119.2(8) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 119.9(7) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 122.8(6) . . ?
O4 C10 C11 118.2(6) . . ?
O5 C10 C11 119.0(6) . . ?
O4 C10 Eu1 60.9(4) . . ?
O5 C10 Eu1 62.1(4) . . ?
C11 C10 Eu1 176.7(5) . . ?
O6 C11 C12 107.9(6) . . ?
O6 C11 C10 111.1(6) . . ?
C12 C11 C10 108.8(6) . . ?
O6 C11 H11 109.7 . . ?
C12 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
C17 C12 C13 118.4(7) . . ?
C17 C12 C11 120.7(7) . . ?
C13 C12 C11 120.9(7) . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.1(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.6(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.2(8) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O8 126.8(6) . . ?
O7 C19 C20 115.6(6) . . ?
O8 C19 C20 117.6(6) . . ?
O9 C20 C21 112.1(5) . . ?
O9 C20 C19 106.5(5) . . ?
C21 C20 C19 112.2(5) . . ?
O9 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C19 C20 H20 108.7 . . ?
C26 C21 C22 118.5(7) . . ?
C26 C21 C20 121.8(6) . . ?
C22 C21 C20 119.7(6) . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.9(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 121.3(7) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.3(7) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 124.1(8) . . ?
N1 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C30 C29 C28 117.9(9) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C31 119.6(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 118.3(8) . . ?
C32 C31 C33 119.5(7) . . ?
C30 C31 C33 122.2(7) . . ?
N1 C32 C31 122.6(7) . . ?
N1 C32 C36 117.7(6) . . ?
C31 C32 C36 119.7(7) . . ?
C34 C33 C31 121.3(7) . . ?
C34 C33 H33 119.4 . . ?
C31 C33 H33 119.4 . . ?
C33 C34 C35 120.3(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C37 117.7(6) . . ?
C36 C35 C34 119.8(7) . . ?
C37 C35 C34 122.5(7) . . ?
N2 C36 C35 122.7(6) . . ?
N2 C36 C32 117.9(6) . . ?
C35 C36 C32 119.4(6) . . ?
C38 C37 C35 120.1(7) . . ?
C38 C37 H37 120.0 . . ?
C35 C37 H37 120.0 . . ?
C37 C38 C39 119.1(7) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N2 C39 C38 122.4(9) . . ?
N2 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?

_refine_diff_density_max         2.743
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.198

