# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_110621a
_database_code_depnum_ccdc_archive 'CCDC 2382191'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 Eu N3 O6'
_chemical_formula_sum            'C61 H50 Eu N3 O6'
_chemical_formula_weight         1073.00

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'
Eu Eu -0.1578 3.6682 '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                   9.5427(2)
_cell_length_b                   20.9229(5)
_cell_length_c                   12.6458(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.541(3)
_cell_angle_gamma                90
_cell_volume                     2520.05(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4092
_cell_measurement_theta_min      3.2216
_cell_measurement_theta_max      26.3148

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.300
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11500
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             8224
_reflns_number_gt                7335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.827
_reflns_Friedel_fraction_full    0.827

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(8)
_chemical_absolute_configuration RMAD
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.7687(7) 0.6450(3) 0.3217(6) 0.0407(18) Uani 1 1 d . . . . .
C2 C 0.8455(7) 0.6926(3) 0.3934(6) 0.0482(19) Uani 1 1 d . . . . .
C3 C 0.8379(10) 0.6875(5) 0.4999(8) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.7812 0.6561 0.5271 0.097 Uiso 1 1 calc R U . . .
C4 C 0.9133(13) 0.7284(6) 0.5695(9) 0.098(4) Uani 1 1 d . . . . .
H4 H 0.9057 0.7244 0.6422 0.118 Uiso 1 1 calc R U . . .
C5 C 0.9964(10) 0.7733(5) 0.5320(11) 0.088(3) Uani 1 1 d . . . . .
H5 H 1.0476 0.8002 0.5784 0.105 Uiso 1 1 calc R U . . .
C6 C 1.0058(12) 0.7796(5) 0.4263(12) 0.089(4) Uani 1 1 d . . . . .
H6 H 1.0628 0.8113 0.4005 0.107 Uiso 1 1 calc R U . . .
C7 C 0.9321(9) 0.7397(4) 0.3559(8) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.9405 0.7443 0.2834 0.088 Uiso 1 1 calc R U . . .
C8 C 0.7508(8) 0.6575(3) 0.2120(6) 0.0423(18) Uani 1 1 d . . . . .
H8 H 0.7762 0.6977 0.1882 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6975(10) 0.6134(5) 0.1368(10) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.6956(9) 0.6291(5) 0.0226(10) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.6939(8) 0.6911(4) -0.0166(7) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.6939 0.7250 0.0309 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6924(10) 0.7040(5) -0.1233(8) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.6890 0.7460 -0.1475 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6960(12) 0.6539(9) -0.1940(10) 0.084(5) Uani 1 1 d . . . . .
H13 H 0.6957 0.6619 -0.2663 0.101 Uiso 1 1 calc R U . . .
C14 C 0.6999(13) 0.5910(8) -0.1567(12) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.7027 0.5572 -0.2043 0.106 Uiso 1 1 calc R U . . .
C15 C 0.6997(12) 0.5789(5) -0.0502(10) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.7023 0.5369 -0.0261 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4405(7) 0.4520(3) 0.4674(6) 0.0421(17) Uani 1 1 d . . . . .
C17 C 0.4060(8) 0.4451(3) 0.5807(6) 0.0447(18) Uani 1 1 d . . . . .
C18 C 0.3182(10) 0.3979(4) 0.6167(7) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.2812 0.3670 0.5701 0.088 Uiso 1 1 calc R U . . .
C19 C 0.2858(12) 0.3969(5) 0.7217(8) 0.108(4) Uani 1 1 d . . . . .
H19 H 0.2243 0.3659 0.7443 0.129 Uiso 1 1 calc R U . . .
C20 C 0.3408(13) 0.4394(5) 0.7916(8) 0.104(4) Uani 1 1 d . . . . .
H20 H 0.3188 0.4374 0.8622 0.125 Uiso 1 1 calc R U . . .
C21 C 0.4279(9) 0.4850(8) 0.7597(6) 0.091(3) Uani 1 1 d . . . . .
H21 H 0.4651 0.5149 0.8083 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4629(7) 0.4880(7) 0.6549(5) 0.0593(16) Uani 1 1 d . . . . .
H22 H 0.5251 0.5191 0.6343 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3555(7) 0.4220(3) 0.3895(6) 0.0430(17) Uani 1 1 d . . . . .
H23 H 0.2850 0.3955 0.4119 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3665(7) 0.4282(3) 0.2814(6) 0.0387(17) Uani 1 1 d . . . . .
C25 C 0.2641(9) 0.3946(4) 0.2052(7) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.1391(8) 0.3707(4) 0.2361(8) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.1163 0.3744 0.3063 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0468(9) 0.3413(4) 0.1626(9) 0.075(3) Uani 1 1 d . . . . .
H27 H -0.0378 0.3250 0.1835 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0801(12) 0.3362(5) 0.0594(10) 0.083(3) Uani 1 1 d . . . . .
H28 H 0.0173 0.3163 0.0108 0.100 Uiso 1 1 calc R U . . .
C29 C 0.2023(14) 0.3592(5) 0.0265(9) 0.074(4) Uani 1 1 d . . . . .
H29 H 0.2242 0.3555 -0.0439 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2947(9) 0.3888(4) 0.1013(7) 0.051(2) Uani 1 1 d . . . . .
H30 H 0.3792 0.4050 0.0799 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6626(7) 0.3292(3) 0.3138(6) 0.0410(18) Uani 1 1 d . . . . .
C32 C 0.6280(7) 0.2731(3) 0.3836(6) 0.0391(16) Uani 1 1 d . . . . .
C33 C 0.5793(9) 0.2840(4) 0.4821(7) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.5715 0.3256 0.5068 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5418(9) 0.2332(4) 0.5444(7) 0.073(3) Uani 1 1 d . . . . .
H34 H 0.5090 0.2410 0.6109 0.087 Uiso 1 1 calc R U . . .
C35 C 0.5522(9) 0.1715(4) 0.5093(8) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.5252 0.1377 0.5511 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6025(9) 0.1604(4) 0.4128(8) 0.071(3) Uani 1 1 d . . . . .
H36 H 0.6107 0.1187 0.3886 0.085 Uiso 1 1 calc R U . . .
C37 C 0.6421(9) 0.2114(3) 0.3495(7) 0.058(2) Uani 1 1 d . . . . .
H37 H 0.6781 0.2033 0.2842 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6493(8) 0.3220(3) 0.2057(6) 0.0430(18) Uani 1 1 d . . . . .
H38 H 0.6124 0.2838 0.1788 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6883(10) 0.3692(5) 0.1322(9) 0.039(3) Uani 1 1 d . . . . .
C40 C 0.6768(10) 0.3538(5) 0.0154(9) 0.043(3) Uani 1 1 d . . . . .
C41 C 0.5903(9) 0.3064(4) -0.0279(7) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.5373 0.2817 0.0160 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5819(10) 0.2955(4) -0.1356(8) 0.074(3) Uani 1 1 d . . . . .
H42 H 0.5204 0.2649 -0.1648 0.088 Uiso 1 1 calc R U . . .
C43 C 0.6647(15) 0.3300(8) -0.1995(10) 0.088(5) Uani 1 1 d . . . . .
H43 H 0.6608 0.3220 -0.2720 0.105 Uiso 1 1 calc R U . . .
C44 C 0.7517(16) 0.3753(7) -0.1583(11) 0.097(5) Uani 1 1 d . . . . .
H44 H 0.8085 0.3981 -0.2021 0.117 Uiso 1 1 calc R U . . .
C45 C 0.7568(12) 0.3881(5) -0.0515(10) 0.074(4) Uani 1 1 d . . . . .
H45 H 0.8153 0.4204 -0.0240 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8505(8) 0.4779(6) 0.5646(6) 0.066(3) Uani 1 1 d . . . . .
H46 H 0.7702 0.4542 0.5753 0.079 Uiso 1 1 calc R U . . .
C47 C 0.9341(10) 0.4982(8) 0.6507(7) 0.089(4) Uani 1 1 d . . . . .
H47 H 0.9071 0.4881 0.7181 0.107 Uiso 1 1 calc R U . . .
C48 C 1.0814(10) 0.5422(5) 0.5451(8) 0.081(3) Uani 1 1 d . . . . .
H48 H 1.1643 0.5643 0.5355 0.097 Uiso 1 1 calc R U . . .
C49 C 1.0015(8) 0.5241(3) 0.4546(6) 0.0483(19) Uani 1 1 d . . . . .
C50 C 1.0401(7) 0.5355(3) 0.3454(6) 0.0431(18) Uani 1 1 d . . . . .
C51 C 1.1593(8) 0.5696(4) 0.3234(7) 0.056(2) Uani 1 1 d . . . . .
H51 H 1.2177 0.5857 0.3788 0.067 Uiso 1 1 calc R U . . .
C52 C 1.1919(10) 0.5799(4) 0.2206(9) 0.048(2) Uani 1 1 d . . . . .
C53 C 1.1040(8) 0.5550(3) 0.1399(7) 0.0473(19) Uani 1 1 d . . . . .
C54 C 0.9840(8) 0.5226(3) 0.1671(6) 0.0479(19) Uani 1 1 d . . . . .
H54 H 0.9238 0.5066 0.1129 0.057 Uiso 1 1 calc R U . . .
C55 C 1.3160(7) 0.6205(5) 0.1903(8) 0.063(3) Uani 1 1 d . . . . .
H55A H 1.3073 0.6634 0.2184 0.076 Uiso 1 1 calc R U . . .
H55B H 1.4028 0.6021 0.2203 0.076 Uiso 1 1 calc R U . . .
C56 C 1.3190(9) 0.6233(4) 0.0703(9) 0.064(3) Uani 1 1 d . . . . .
H56 H 1.3977 0.6475 0.0443 0.077 Uiso 1 1 calc R U . . .
C57 C 1.3040(10) 0.5560(4) 0.0268(9) 0.087(3) Uani 1 1 d . . . . .
H57A H 1.3410 0.5230 0.0747 0.105 Uiso 1 1 calc R U . . .
H57B H 1.3370 0.5506 -0.0437 0.105 Uiso 1 1 calc R U . . .
C58 C 1.1414(9) 0.5667(4) 0.0292(7) 0.063(2) Uani 1 1 d . . . . .
H58 H 1.0820 0.5464 -0.0272 0.075 Uiso 1 1 calc R U . . .
C59 C 1.1738(11) 0.6399(5) 0.0156(10) 0.067(3) Uani 1 1 d . . . . .
C60 C 1.1808(12) 0.6570(5) -0.1017(9) 0.107(4) Uani 1 1 d . . . . .
H60A H 1.0874 0.6596 -0.1342 0.161 Uiso 1 1 calc R U . . .
H60B H 1.2325 0.6247 -0.1364 0.161 Uiso 1 1 calc R U . . .
H60C H 1.2268 0.6975 -0.1079 0.161 Uiso 1 1 calc R U . . .
C61 C 1.0818(8) 0.6885(4) 0.0668(8) 0.076(3) Uani 1 1 d . . . . .
H61A H 1.0663 0.6752 0.1378 0.114 Uiso 1 1 calc R U . . .
H61B H 0.9934 0.6916 0.0267 0.114 Uiso 1 1 calc R U . . .
H61C H 1.1274 0.7294 0.0685 0.114 Uiso 1 1 calc R U . . .
Eu1 Eu 0.69095(3) 0.48794(3) 0.30541(2) 0.03618(9) Uani 1 1 d . . . . .
N1 N 0.8830(5) 0.4918(5) 0.4660(4) 0.0464(13) Uani 1 1 d . . . . .
N2 N 0.9508(5) 0.5132(2) 0.2671(5) 0.0409(14) Uani 1 1 d . . . . .
N3 N 1.0504(10) 0.5311(5) 0.6422(7) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.7241(7) 0.5947(3) 0.3650(6) 0.0429(17) Uani 1 1 d . . . . .
O2 O 0.6584(5) 0.5574(2) 0.1608(5) 0.0450(14) Uani 1 1 d . . . . .
O3 O 0.5453(4) 0.4870(4) 0.4498(3) 0.0456(9) Uani 1 1 d . . . . .
O4 O 0.4644(5) 0.4589(2) 0.2398(4) 0.0446(12) Uani 1 1 d . . . . .
O5 O 0.7008(7) 0.3801(3) 0.3637(6) 0.0448(18) Uani 1 1 d . . . . .
O6 O 0.7353(5) 0.4241(2) 0.1571(5) 0.0455(14) 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
C1 O1 1.272(9) . ?
C1 C8 1.411(10) . ?
C1 C2 1.507(10) . ?
C2 C3 1.358(11) . ?
C2 C7 1.388(11) . ?
C3 C4 1.396(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.335(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.398(13) . ?
C8 H8 0.9300 . ?
C9 O2 1.273(11) . ?
C9 C10 1.480(16) . ?
C10 C11 1.389(12) . ?
C10 C15 1.398(15) . ?
C11 C12 1.375(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(18) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O3 1.270(8) . ?
C16 C23 1.387(9) . ?
C16 C17 1.497(10) . ?
C17 C22 1.385(12) . ?
C17 C18 1.390(10) . ?
C18 C19 1.381(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.340(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.344(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.384(9) . ?
C23 H23 0.9300 . ?
C24 O4 1.275(7) . ?
C24 C25 1.504(10) . ?
C25 C26 1.371(11) . ?
C25 C30 1.369(12) . ?
C26 C27 1.385(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.351(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O5 1.279(9) . ?
C31 C38 1.374(10) . ?
C31 C32 1.517(9) . ?
C32 C37 1.371(9) . ?
C32 C33 1.375(10) . ?
C33 C34 1.383(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.399(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.421(12) . ?
C38 H38 0.9300 . ?
C39 O6 1.266(10) . ?
C39 C40 1.509(15) . ?
C40 C45 1.376(14) . ?
C40 C41 1.380(12) . ?
C41 C42 1.379(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.370(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.344(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(16) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N1 1.335(9) . ?
C46 C47 1.376(12) . ?
C46 H46 0.9300 . ?
C47 N3 1.317(13) . ?
C47 H47 0.9300 . ?
C48 N3 1.301(12) . ?
C48 C49 1.389(11) . ?
C48 H48 0.9300 . ?
C49 N1 1.333(9) . ?
C49 C50 1.471(10) . ?
C50 N2 1.348(9) . ?
C50 C51 1.386(10) . ?
C51 C52 1.373(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.382(12) . ?
C52 C55 1.526(11) . ?
C53 C54 1.391(9) . ?
C53 C58 1.487(11) . ?
C54 N2 1.337(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.520(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.515(12) . ?
C56 C59 1.549(14) . ?
C56 H56 0.9800 . ?
C57 C58 1.570(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.574(12) . ?
C58 H58 0.9800 . ?
C59 C61 1.514(14) . ?
C59 C60 1.532(15) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Eu1 O2 2.341(6) . ?
Eu1 O4 2.347(4) . ?
Eu1 O6 2.362(5) . ?
Eu1 O3 2.362(4) . ?
Eu1 O5 2.373(6) . ?
Eu1 O1 2.372(6) . ?
Eu1 N2 2.610(5) . ?
Eu1 N1 2.652(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C8 123.7(7) . . ?
O1 C1 C2 116.8(7) . . ?
C8 C1 C2 119.6(7) . . ?
C3 C2 C7 117.7(8) . . ?
C3 C2 C1 119.5(7) . . ?
C7 C2 C1 122.7(8) . . ?
C2 C3 C4 121.4(9) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 121.1(10) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.9(10) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C1 124.2(7) . . ?
C9 C8 H8 117.9 . . ?
C1 C8 H8 117.9 . . ?
O2 C9 C8 123.0(10) . . ?
O2 C9 C10 116.8(10) . . ?
C8 C9 C10 120.0(9) . . ?
C11 C10 C15 117.9(11) . . ?
C11 C10 C9 123.6(10) . . ?
C15 C10 C9 118.5(10) . . ?
C12 C11 C10 122.2(9) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.1(10) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.9(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.3(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.6(12) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O3 C16 C23 124.7(7) . . ?
O3 C16 C17 116.5(6) . . ?
C23 C16 C17 118.8(6) . . ?
C22 C17 C18 117.2(7) . . ?
C22 C17 C16 119.1(7) . . ?
C18 C17 C16 123.8(7) . . ?
C19 C18 C17 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.4(9) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.9(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.5(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.8(11) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C16 125.6(7) . . ?
C24 C23 H23 117.2 . . ?
C16 C23 H23 117.2 . . ?
O4 C24 C23 123.8(6) . . ?
O4 C24 C25 115.8(6) . . ?
C23 C24 C25 120.3(6) . . ?
C26 C25 C30 118.8(8) . . ?
C26 C25 C24 122.0(8) . . ?
C30 C25 C24 119.2(7) . . ?
C25 C26 C27 119.9(10) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0(9) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 121.5(9) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 118.0(11) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C25 C30 C29 121.7(9) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
O5 C31 C38 126.0(7) . . ?
O5 C31 C32 115.0(7) . . ?
C38 C31 C32 118.9(6) . . ?
C37 C32 C33 119.0(7) . . ?
C37 C32 C31 121.2(7) . . ?
C33 C32 C31 119.8(6) . . ?
C32 C33 C34 120.2(8) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.8(9) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.3(8) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.3(8) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C31 C38 C39 124.3(7) . . ?
C31 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
O6 C39 C38 124.8(9) . . ?
O6 C39 C40 116.2(9) . . ?
C38 C39 C40 119.0(8) . . ?
C45 C40 C41 118.1(11) . . ?
C45 C40 C39 118.7(9) . . ?
C41 C40 C39 123.2(9) . . ?
C42 C41 C40 120.5(9) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.7(10) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.5(12) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.1(12) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 121.0(11) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
N1 C46 C47 121.0(9) . . ?
N1 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
N3 C47 C46 123.1(9) . . ?
N3 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
N3 C48 C49 125.7(9) . . ?
N3 C48 H48 117.1 . . ?
C49 C48 H48 117.1 . . ?
N1 C49 C48 118.4(7) . . ?
N1 C49 C50 116.6(7) . . ?
C48 C49 C50 125.0(7) . . ?
N2 C50 C51 121.4(7) . . ?
N2 C50 C49 116.7(6) . . ?
C51 C50 C49 121.9(7) . . ?
C52 C51 C50 120.4(8) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 118.5(8) . . ?
C51 C52 C55 123.3(9) . . ?
C53 C52 C55 118.0(9) . . ?
C52 C53 C54 118.2(8) . . ?
C52 C53 C58 117.5(7) . . ?
C54 C53 C58 124.2(8) . . ?
N2 C54 C53 123.5(7) . . ?
N2 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C56 C55 C52 109.6(8) . . ?
C56 C55 H55A 109.8 . . ?
C52 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C52 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?
C57 C56 C55 108.6(8) . . ?
C57 C56 C59 89.2(8) . . ?
C55 C56 C59 112.5(7) . . ?
C57 C56 H56 114.6 . . ?
C55 C56 H56 114.6 . . ?
C59 C56 H56 114.6 . . ?
C56 C57 C58 86.0(6) . . ?
C56 C57 H57A 114.3 . . ?
C58 C57 H57A 114.3 . . ?
C56 C57 H57B 114.3 . . ?
C58 C57 H57B 114.3 . . ?
H57A C57 H57B 111.5 . . ?
C53 C58 C57 106.8(8) . . ?
C53 C58 C59 108.9(7) . . ?
C57 C58 C59 86.3(6) . . ?
C53 C58 H58 116.8 . . ?
C57 C58 H58 116.8 . . ?
C59 C58 H58 116.8 . . ?
C61 C59 C60 108.6(9) . . ?
C61 C59 C56 119.1(10) . . ?
C60 C59 C56 113.2(8) . . ?
C61 C59 C58 118.9(8) . . ?
C60 C59 C58 110.7(10) . . ?
C56 C59 C58 84.8(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 Eu1 O4 79.03(16) . . ?
O2 Eu1 O6 75.66(15) . . ?
O4 Eu1 O6 77.27(17) . . ?
O2 Eu1 O3 123.6(2) . . ?
O4 Eu1 O3 72.42(15) . . ?
O6 Eu1 O3 138.8(2) . . ?
O2 Eu1 O5 146.5(2) . . ?
O4 Eu1 O5 83.2(2) . . ?
O6 Eu1 O5 72.8(2) . . ?
O3 Eu1 O5 76.5(3) . . ?
O2 Eu1 O1 70.9(2) . . ?
O4 Eu1 O1 117.22(19) . . ?
O6 Eu1 O1 139.3(2) . . ?
O3 Eu1 O1 80.5(3) . . ?
O5 Eu1 O1 142.59(14) . . ?
O2 Eu1 N2 79.12(18) . . ?
O4 Eu1 N2 148.41(18) . . ?
O6 Eu1 N2 75.41(17) . . ?
O3 Eu1 N2 139.13(17) . . ?
O5 Eu1 N2 103.31(19) . . ?
O1 Eu1 N2 76.05(19) . . ?
O2 Eu1 N1 129.2(2) . . ?
O4 Eu1 N1 148.93(18) . . ?
O6 Eu1 N1 118.4(2) . . ?
O3 Eu1 N1 79.63(14) . . ?
O5 Eu1 N1 77.2(3) . . ?
O1 Eu1 N1 69.9(3) . . ?
N2 Eu1 N1 61.06(18) . . ?
C49 N1 C46 117.3(7) . . ?
C49 N1 Eu1 118.9(5) . . ?
C46 N1 Eu1 121.3(5) . . ?
C54 N2 C50 117.8(6) . . ?
C54 N2 Eu1 119.3(5) . . ?
C50 N2 Eu1 119.9(5) . . ?
C48 N3 C47 114.4(9) . . ?
C1 O1 Eu1 133.1(6) . . ?
C9 O2 Eu1 137.0(6) . . ?
C16 O3 Eu1 130.4(5) . . ?
C24 O4 Eu1 131.9(4) . . ?
C31 O5 Eu1 129.3(6) . . ?
C39 O6 Eu1 129.2(6) . . ?

_refine_diff_density_max         0.721
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2382192'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 Eu N3 O6'
_chemical_formula_sum            'C61 H50 Eu N3 O6'
_chemical_formula_weight         1073.00

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'
Eu Eu -0.1578 3.6682 '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                   9.5536(9)
_cell_length_b                   20.8906(12)
_cell_length_c                   12.6394(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.363(9)
_cell_angle_gamma                90
_cell_volume                     2518.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1968
_cell_measurement_theta_min      3.8660
_cell_measurement_theta_max      20.4770

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.301
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10443
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.373
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_full        25.097
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_point_group_measured_fraction_full 0.788
_reflns_number_total             7084
_reflns_number_gt                5239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.535
_reflns_Friedel_fraction_max     0.567
_reflns_Friedel_fraction_full    0.567

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0459P)²+7.2769P] 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 1231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7084
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1394
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      0.972
_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
C55 C 0.310(3) 1.0776(12) 0.368(2) 0.050(3) Uani 1 1 d . U . . .
C25 C 0.309(3) 0.8326(13) 0.361(2) 0.054(3) Uani 1 1 d . U . . .
C26 C 0.311(3) 0.8170(13) 0.477(2) 0.056(3) Uani 1 1 d . U . . .
C29 C 0.300(2) 0.7886(11) 0.696(2) 0.062(4) Uani 1 1 d . U . . .
H29 H 0.2912 0.7796 0.7676 0.075 Uiso 1 1 calc R U . . .
C56 C 0.322(3) 1.0929(13) 0.485(2) 0.057(3) Uani 1 1 d . U . . .
C5 C -0.036(2) 0.9084(10) 0.1575(19) 0.062(3) Uani 1 1 d . U . . .
C32 C 0.5396(18) 0.9566(17) -0.1557(14) 0.064(3) Uani 1 1 d . U . . .
H32 H 0.4822 0.9232 -0.1362 0.077 Uiso 1 1 calc R U . . .
C45 C 0.798(2) 1.0891(10) 0.474(2) 0.059(3) Uani 1 1 d . U . . .
H45 H 0.7754 1.0950 0.5437 0.071 Uiso 1 1 calc R U . . .
C54 C 0.349(2) 1.1245(9) 0.2939(17) 0.053(3) Uani 1 1 d . U . . .
H54 H 0.3844 1.1632 0.3198 0.064 Uiso 1 1 calc R U . . .
C39 C 0.647(2) 1.0254(9) 0.1090(16) 0.055(2) Uani 1 1 d . U . . .
H39 H 0.7167 1.0521 0.0863 0.067 Uiso 1 1 calc R U . . .
C9 C 0.018(2) 0.9238(9) 0.3317(19) 0.063(3) Uani 1 1 d . U . . .
H9 H 0.0767 0.9408 0.3857 0.076 Uiso 1 1 calc R U . . .
C46 C 0.708(2) 1.0581(10) 0.3986(18) 0.059(3) Uani 1 1 d . U . . .
H46 H 0.6245 1.0410 0.4207 0.071 Uiso 1 1 calc R U . . .
C1 C 0.151(2) 0.9701(11) -0.0623(16) 0.067(4) Uani 1 1 d . U . . .
H1 H 0.2277 0.9966 -0.0725 0.080 Uiso 1 1 calc R U . . .
C40 C 0.633(2) 1.0183(9) 0.2193(16) 0.050(3) Uani 1 1 d . U . . .
C61 C 0.242(2) 1.0590(11) 0.5517(19) 0.063(3) Uani 1 1 d . U . . .
H61 H 0.1877 1.0253 0.5248 0.076 Uiso 1 1 calc R U . . .
C27 C 0.309(2) 0.7543(10) 0.5131(17) 0.058(3) Uani 1 1 d . U . . .
H27 H 0.3094 0.7206 0.4651 0.069 Uiso 1 1 calc R U . . .
C4 C 0.001(3) 0.9244(10) 0.0460(18) 0.064(3) Uani 1 1 d . U . . .
C24 C 0.249(2) 0.7877(10) 0.2871(17) 0.057(3) Uani 1 1 d . U . . .
H24 H 0.2213 0.7480 0.3117 0.069 Uiso 1 1 calc R U . . .
C37 C 0.595(2) 1.0016(10) -0.0826(18) 0.062(3) Uani 1 1 d . U . . .
C31 C 0.307(2) 0.8664(11) 0.5500(19) 0.058(3) Uani 1 1 d . U . . .
H31 H 0.3023 0.9084 0.5255 0.069 Uiso 1 1 calc R U . . .
C23 C 0.231(2) 0.8008(10) 0.1774(19) 0.060(3) Uani 1 1 d . U . . .
C38 C 0.560(2) 0.9944(9) 0.0332(17) 0.055(3) Uani 1 1 d . U . . .
C2 C 0.071(2) 0.9465(12) -0.1492(17) 0.071(4) Uani 1 1 d . U . . .
H2 H 0.1025 0.9527 -0.2166 0.085 Uiso 1 1 calc R U . . .
N3 N -0.048(3) 0.9159(12) -0.1400(18) 0.113(9) Uani 1 1 d . . . . .
C6 C -0.155(2) 0.8772(10) 0.1779(19) 0.065(3) Uani 1 1 d . U . . .
H6 H -0.2120 0.8617 0.1216 0.078 Uiso 1 1 calc R U . . .
C57 C 0.411(2) 1.1389(10) 0.5303(18) 0.061(3) Uani 1 1 d . U . . .
H57 H 0.4695 1.1613 0.4871 0.073 Uiso 1 1 calc R U . . .
C28 C 0.306(2) 0.7413(10) 0.6234(18) 0.062(3) Uani 1 1 d . U . . .
H28 H 0.3071 0.6990 0.6462 0.075 Uiso 1 1 calc R U . . .
C36 C 0.680(2) 1.0488(10) -0.1176(19) 0.069(3) Uani 1 1 d . U . . .
H36 H 0.7144 1.0799 -0.0702 0.082 Uiso 1 1 calc R U . . .
C53 C 0.336(2) 1.1156(9) 0.1860(17) 0.051(3) Uani 1 1 d . U . . .
Eu1 Eu 0.31097(9) 0.95844(7) 0.19501(6) 0.0412(3) Uani 1 1 d . . . . .
N2 N 0.0530(18) 0.9340(6) 0.2315(13) 0.051(4) Uani 1 1 d . U . . .
N1 N 0.1194(14) 0.9548(13) 0.0342(11) 0.053(4) Uani 1 1 d . . . . .
O2 O 0.3456(14) 0.8897(7) 0.3402(11) 0.047(4) Uani 1 1 d . . . . .
O1 O 0.2754(18) 0.8511(7) 0.1332(14) 0.047(4) Uani 1 1 d . U . . .
O4 O 0.5388(13) 0.9881(5) 0.2597(10) 0.052(4) Uani 1 1 d . U . . .
O3 O 0.4567(11) 0.9597(10) 0.0518(7) 0.047(3) Uani 1 1 d . U . . .
O6 O 0.2674(14) 1.0230(6) 0.3439(11) 0.043(4) Uani 1 1 d . . . . .
O5 O 0.3060(19) 1.0650(8) 0.1402(15) 0.053(5) Uani 1 1 d . U . . .
C22 C 0.153(2) 0.7557(10) 0.1057(18) 0.062(3) Uani 1 1 d . U . . .
C41 C 0.737(2) 1.0516(10) 0.2924(18) 0.054(3) Uani 1 1 d . U . . .
C21 C 0.071(2) 0.7070(10) 0.1427(19) 0.066(3) Uani 1 1 d . U . . .
H21 H 0.0680 0.7010 0.2154 0.079 Uiso 1 1 calc R U . . .
C44 C 0.923(2) 1.1102(10) 0.4363(19) 0.062(3) Uani 1 1 d . U . . .
H44 H 0.9885 1.1291 0.4837 0.074 Uiso 1 1 calc R U . . .
C20 C -0.009(2) 0.6662(11) 0.0741(19) 0.069(3) Uani 1 1 d . U . . .
H20 H -0.0678 0.6355 0.1004 0.083 Uiso 1 1 calc R U . . .
C52 C 0.371(2) 1.1720(9) 0.1156(17) 0.055(3) Uani 1 1 d . U . . .
C17 C 0.161(2) 0.7601(10) -0.0011(19) 0.068(3) Uani 1 1 d . U . . .
H17 H 0.2143 0.7924 -0.0295 0.081 Uiso 1 1 calc R U . . .
C43 C 0.954(2) 1.1045(9) 0.3330(18) 0.060(3) Uani 1 1 d . U . . .
H43 H 1.0373 1.1216 0.3106 0.073 Uiso 1 1 calc R U . . .
C8 C -0.098(3) 0.8903(10) 0.3615(19) 0.066(3) Uani 1 1 d . U . . .
C47 C 0.414(2) 1.1633(10) 0.0156(17) 0.058(3) Uani 1 1 d . U . . .
H47 H 0.4144 1.1222 -0.0127 0.070 Uiso 1 1 calc R U . . .
C51 C 0.361(2) 1.2355(9) 0.1512(17) 0.059(3) Uani 1 1 d . U . . .
H51 H 0.3337 1.2438 0.2192 0.070 Uiso 1 1 calc R U . . .
C49 C 0.446(2) 1.2737(10) -0.0103(18) 0.064(3) Uani 1 1 d . U . . .
H49 H 0.4747 1.3079 -0.0510 0.077 Uiso 1 1 calc R U . . .
C10 C -0.311(2) 0.8266(11) 0.3126(19) 0.068(3) Uani 1 1 d . U . . .
H10A H -0.2989 0.7839 0.2844 0.082 Uiso 1 1 calc R U . . .
H10B H -0.3989 0.8436 0.2822 0.082 Uiso 1 1 calc R U . . .
C42 C 0.862(2) 1.0731(10) 0.2607(19) 0.058(3) Uani 1 1 d . U . . .
H42 H 0.8863 1.0670 0.1911 0.070 Uiso 1 1 calc R U . . .
C7 C -0.195(3) 0.8675(11) 0.283(2) 0.067(3) Uani 1 1 d . U . . .
C50 C 0.392(2) 1.2847(10) 0.0863(17) 0.062(3) Uani 1 1 d . U . . .
H50 H 0.3752 1.3266 0.1075 0.074 Uiso 1 1 calc R U . . .
C48 C 0.458(2) 1.2140(10) -0.0452(17) 0.062(3) Uani 1 1 d . U . . .
H48 H 0.4956 1.2063 -0.1102 0.075 Uiso 1 1 calc R U . . .
C13 C -0.135(3) 0.8780(11) 0.4728(19) 0.069(3) Uani 1 1 d . U . . .
H13 H -0.0758 0.8984 0.5290 0.082 Uiso 1 1 calc R U . . .
C33 C 0.577(2) 0.9654(14) -0.2599(15) 0.068(3) Uani 1 1 d . U . . .
H33 H 0.5342 0.9388 -0.3113 0.082 Uiso 1 1 calc R U . . .
C19 C 0.003(2) 0.6729(11) -0.031(2) 0.070(4) Uani 1 1 d . U . . .
H19 H -0.0496 0.6468 -0.0774 0.084 Uiso 1 1 calc R U . . .
C12 C -0.300(2) 0.8922(10) 0.473(2) 0.071(3) Uani 1 1 d . U . . .
H12A H -0.3342 0.8992 0.5425 0.085 Uiso 1 1 calc R U . . .
H12B H -0.3328 0.9248 0.4229 0.085 Uiso 1 1 calc R U . . .
C35 C 0.717(2) 1.0511(11) -0.2231(19) 0.072(3) Uani 1 1 d . U . . .
H35 H 0.7776 1.0827 -0.2452 0.086 Uiso 1 1 calc R U . . .
C58 C 0.416(2) 1.1529(10) 0.6368(18) 0.065(3) Uani 1 1 d . U . . .
H58 H 0.4671 1.1871 0.6661 0.078 Uiso 1 1 calc R U . . .
C3 C -0.082(3) 0.9045(11) -0.045(2) 0.068(3) Uani 1 1 d . U . . .
H3 H -0.1640 0.8821 -0.0357 0.082 Uiso 1 1 calc R U . . .
C18 C 0.089(2) 0.7160(11) -0.069(2) 0.070(3) Uani 1 1 d . U . . .
H18 H 0.1019 0.7171 -0.1417 0.085 Uiso 1 1 calc R U . . .
C34 C 0.665(2) 1.0074(11) -0.291(2) 0.074(3) Uani 1 1 d . U . . .
H34 H 0.6913 1.0071 -0.3610 0.089 Uiso 1 1 calc R U . . .
C11 C -0.316(3) 0.8233(11) 0.432(2) 0.068(3) Uani 1 1 d . U . . .
H11 H -0.3949 0.7992 0.4580 0.082 Uiso 1 1 calc R U . . .
C60 C 0.241(3) 1.0742(11) 0.661(2) 0.069(3) Uani 1 1 d . U . . .
H60 H 0.1741 1.0577 0.7039 0.082 Uiso 1 1 calc R U . . .
C16 C -0.182(3) 0.7870(12) 0.601(2) 0.089(5) Uani 1 1 d . U . . .
H16A H -0.1985 0.7418 0.6059 0.133 Uiso 1 1 calc R U . . .
H16B H -0.2607 0.8098 0.6264 0.133 Uiso 1 1 calc R U . . .
H16C H -0.0989 0.7980 0.6436 0.133 Uiso 1 1 calc R U . . .
C15 C -0.086(2) 0.7568(11) 0.4309(19) 0.072(4) Uani 1 1 d . U . . .
H15A H 0.0031 0.7497 0.4686 0.108 Uiso 1 1 calc R U . . .
H15B H -0.0707 0.7710 0.3602 0.108 Uiso 1 1 calc R U . . .
H15C H -0.1385 0.7177 0.4280 0.108 Uiso 1 1 calc R U . . .
C14 C -0.163(3) 0.8053(12) 0.485(2) 0.070(3) Uani 1 1 d . U . . .
C59 C 0.338(3) 1.1125(12) 0.697(2) 0.069(4) Uani 1 1 d . U . . .
H59 H 0.3585 1.1129 0.7696 0.083 Uiso 1 1 calc R U . . .
C30 C 0.310(2) 0.8555(10) 0.6578(19) 0.060(3) Uani 1 1 d . U . . .
H30 H 0.3171 0.8894 0.7054 0.072 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
C55 O6 1.24(3) . ?
C55 C54 1.42(3) . ?
C55 C56 1.51(4) . ?
C25 O2 1.28(3) . ?
C25 C24 1.42(3) . ?
C25 C26 1.50(4) . ?
C26 C27 1.39(3) . ?
C26 C31 1.39(4) . ?
C29 C28 1.35(3) . ?
C29 C30 1.48(3) . ?
C29 H29 0.9300 . ?
C56 C61 1.37(3) . ?
C56 C57 1.38(3) . ?
C5 N2 1.34(3) . ?
C5 C6 1.35(3) . ?
C5 C4 1.51(3) . ?
C32 C33 1.40(2) . ?
C32 C37 1.40(3) . ?
C32 H32 0.9300 . ?
C45 C44 1.38(3) . ?
C45 C46 1.40(3) . ?
C45 H45 0.9300 . ?
C54 C53 1.37(3) . ?
C54 H54 0.9300 . ?
C39 C38 1.39(3) . ?
C39 C40 1.42(3) . ?
C39 H39 0.9300 . ?
C9 N2 1.35(3) . ?
C9 C8 1.38(3) . ?
C9 H9 0.9300 . ?
C46 C41 1.39(3) . ?
C46 H46 0.9300 . ?
C1 N1 1.31(2) . ?
C1 C2 1.39(3) . ?
C1 H1 0.9300 . ?
C40 O4 1.23(2) . ?
C40 C41 1.49(3) . ?
C61 C60 1.42(3) . ?
C61 H61 0.9300 . ?
C27 C28 1.42(3) . ?
C27 H27 0.9300 . ?
C4 N1 1.31(3) . ?
C4 C3 1.42(3) . ?
C24 C23 1.41(3) . ?
C24 H24 0.9300 . ?
C37 C36 1.37(3) . ?
C37 C38 1.53(3) . ?
C31 C30 1.38(3) . ?
C31 H31 0.9300 . ?
C23 O1 1.27(3) . ?
C23 C22 1.48(3) . ?
C38 O3 1.26(2) . ?
C2 N3 1.31(3) . ?
C2 H2 0.9300 . ?
N3 C3 1.28(3) . ?
C6 C7 1.42(3) . ?
C6 H6 0.9300 . ?
C57 C58 1.38(3) . ?
C57 H57 0.9300 . ?
C28 H28 0.9300 . ?
C36 C35 1.40(3) . ?
C36 H36 0.9300 . ?
C53 O5 1.23(2) . ?
C53 C52 1.53(3) . ?
Eu1 O5 2.330(17) . ?
Eu1 O2 2.339(14) . ?
Eu1 O3 2.347(10) . ?
Eu1 O4 2.362(13) . ?
Eu1 O6 2.371(13) . ?
Eu1 O1 2.392(15) . ?
Eu1 N2 2.584(16) . ?
Eu1 N1 2.655(14) . ?
C22 C17 1.36(3) . ?
C22 C21 1.38(3) . ?
C41 C42 1.36(3) . ?
C21 C20 1.41(3) . ?
C21 H21 0.9300 . ?
C44 C43 1.36(3) . ?
C44 H44 0.9300 . ?
C20 C19 1.34(3) . ?
C20 H20 0.9300 . ?
C52 C47 1.36(3) . ?
C52 C51 1.41(3) . ?
C17 C18 1.41(3) . ?
C17 H17 0.9300 . ?
C43 C42 1.39(3) . ?
C43 H43 0.9300 . ?
C8 C7 1.40(3) . ?
C8 C13 1.49(3) . ?
C47 C48 1.39(3) . ?
C47 H47 0.9300 . ?
C51 C50 1.36(3) . ?
C51 H51 0.9300 . ?
C49 C48 1.33(3) . ?
C49 C50 1.37(3) . ?
C49 H49 0.9300 . ?
C10 C7 1.46(3) . ?
C10 C11 1.51(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C42 H42 0.9300 . ?
C50 H50 0.9300 . ?
C48 H48 0.9300 . ?
C13 C14 1.55(3) . ?
C13 C12 1.60(3) . ?
C13 H13 0.9800 . ?
C33 C34 1.29(3) . ?
C33 H33 0.9300 . ?
C19 C18 1.33(3) . ?
C19 H19 0.9300 . ?
C12 C11 1.54(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 C34 1.33(3) . ?
C35 H35 0.9300 . ?
C58 C59 1.38(3) . ?
C58 H58 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C34 H34 0.9300 . ?
C11 C14 1.62(3) . ?
C11 H11 0.9800 . ?
C60 C59 1.29(3) . ?
C60 H60 0.9300 . ?
C16 C14 1.54(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 C14 1.45(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C59 H59 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 C55 C54 125(3) . . ?
O6 C55 C56 116(2) . . ?
C54 C55 C56 119(2) . . ?
O2 C25 C24 126(3) . . ?
O2 C25 C26 115(2) . . ?
C24 C25 C26 119(2) . . ?
C27 C26 C31 119(3) . . ?
C27 C26 C25 122(2) . . ?
C31 C26 C25 119(2) . . ?
C28 C29 C30 117(2) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
C61 C56 C57 117(3) . . ?
C61 C56 C55 119(2) . . ?
C57 C56 C55 124(3) . . ?
N2 C5 C6 125(2) . . ?
N2 C5 C4 112.9(19) . . ?
C6 C5 C4 122(2) . . ?
C33 C32 C37 115(3) . . ?
C33 C32 H32 122.3 . . ?
C37 C32 H32 122.3 . . ?
C44 C45 C46 115(2) . . ?
C44 C45 H45 122.5 . . ?
C46 C45 H45 122.5 . . ?
C53 C54 C55 123(2) . . ?
C53 C54 H54 118.3 . . ?
C55 C54 H54 118.3 . . ?
C38 C39 C40 123(2) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
N2 C9 C8 126(2) . . ?
N2 C9 H9 117.0 . . ?
C8 C9 H9 117.0 . . ?
C45 C46 C41 123(2) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
N1 C1 C2 120(2) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
O4 C40 C39 125.0(19) . . ?
O4 C40 C41 117.3(18) . . ?
C39 C40 C41 117.6(19) . . ?
C56 C61 C60 122(2) . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C26 C27 C28 120(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
N1 C4 C3 119(2) . . ?
N1 C4 C5 118(2) . . ?
C3 C4 C5 123(2) . . ?
C23 C24 C25 123(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C36 C37 C32 119(2) . . ?
C36 C37 C38 123(2) . . ?
C32 C37 C38 118.3(19) . . ?
C30 C31 C26 122(2) . . ?
C30 C31 H31 118.8 . . ?
C26 C31 H31 118.8 . . ?
O1 C23 C24 124(2) . . ?
O1 C23 C22 115(2) . . ?
C24 C23 C22 120(2) . . ?
O3 C38 C39 126(2) . . ?
O3 C38 C37 116.8(18) . . ?
C39 C38 C37 117.7(19) . . ?
N3 C2 C1 123(2) . . ?
N3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C3 N3 C2 116(2) . . ?
C5 C6 C7 122(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C58 C57 C56 123(2) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C29 C28 C27 122(2) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C37 C36 C35 121(2) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O5 C53 C54 126(2) . . ?
O5 C53 C52 116.3(19) . . ?
C54 C53 C52 117.8(18) . . ?
O5 Eu1 O2 145.0(6) . . ?
O5 Eu1 O3 76.3(7) . . ?
O2 Eu1 O3 123.3(6) . . ?
O5 Eu1 O4 81.6(5) . . ?
O2 Eu1 O4 78.7(4) . . ?
O3 Eu1 O4 71.8(4) . . ?
O5 Eu1 O6 72.0(6) . . ?
O2 Eu1 O6 75.5(4) . . ?
O3 Eu1 O6 138.2(5) . . ?
O4 Eu1 O6 77.1(4) . . ?
O5 Eu1 O1 142.9(4) . . ?
O2 Eu1 O1 72.0(5) . . ?
O3 Eu1 O1 80.7(6) . . ?
O4 Eu1 O1 118.0(5) . . ?
O6 Eu1 O1 139.8(5) . . ?
O5 Eu1 N2 103.8(5) . . ?
O2 Eu1 N2 80.3(5) . . ?
O3 Eu1 N2 139.0(5) . . ?
O4 Eu1 N2 149.2(5) . . ?
O6 Eu1 N2 75.9(5) . . ?
O1 Eu1 N2 75.8(5) . . ?
O5 Eu1 N1 78.4(7) . . ?
O2 Eu1 N1 130.0(6) . . ?
O3 Eu1 N1 79.8(4) . . ?
O4 Eu1 N1 148.5(5) . . ?
O6 Eu1 N1 118.6(6) . . ?
O1 Eu1 N1 69.2(7) . . ?
N2 Eu1 N1 60.6(5) . . ?
C5 N2 C9 114.2(18) . . ?
C5 N2 Eu1 121.8(14) . . ?
C9 N2 Eu1 119.6(15) . . ?
C4 N1 C1 118.2(18) . . ?
C4 N1 Eu1 119.1(14) . . ?
C1 N1 Eu1 121.0(13) . . ?
C25 O2 Eu1 135.3(16) . . ?
C23 O1 Eu1 132.4(15) . . ?
C40 O4 Eu1 132.0(13) . . ?
C38 O3 Eu1 131.2(14) . . ?
C55 O6 Eu1 130.3(16) . . ?
C53 O5 Eu1 132.8(16) . . ?
C17 C22 C21 117(2) . . ?
C17 C22 C23 120(2) . . ?
C21 C22 C23 123(2) . . ?
C42 C41 C46 119(2) . . ?
C42 C41 C40 123(2) . . ?
C46 C41 C40 119(2) . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C43 C44 C45 123(2) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C19 C20 C21 118(2) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C47 C52 C51 116.9(19) . . ?
C47 C52 C53 121.7(19) . . ?
C51 C52 C53 121.4(19) . . ?
C22 C17 C18 120(2) . . ?
C22 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C44 C43 C42 120(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C9 C8 C7 119(2) . . ?
C9 C8 C13 126(2) . . ?
C7 C8 C13 115(2) . . ?
C52 C47 C48 122(2) . . ?
C52 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C50 C51 C52 120(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C48 C49 C50 120(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C7 C10 C11 111(2) . . ?
C7 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C41 C42 C43 120(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C8 C7 C6 114(2) . . ?
C8 C7 C10 120(2) . . ?
C6 C7 C10 125(2) . . ?
C51 C50 C49 121(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C49 C48 C47 120(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C8 C13 C14 108(2) . . ?
C8 C13 C12 105(2) . . ?
C14 C13 C12 90.5(18) . . ?
C8 C13 H13 116.6 . . ?
C14 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
C34 C33 C32 126(3) . . ?
C34 C33 H33 117.1 . . ?
C32 C33 H33 117.1 . . ?
C18 C19 C20 122(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C11 C12 C13 84.7(17) . . ?
C11 C12 H12A 114.5 . . ?
C13 C12 H12A 114.5 . . ?
C11 C12 H12B 114.5 . . ?
C13 C12 H12B 114.5 . . ?
H12A C12 H12B 111.6 . . ?
C34 C35 C36 119(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C57 C58 C59 115(2) . . ?
C57 C58 H58 122.6 . . ?
C59 C58 H58 122.6 . . ?
N3 C3 C4 123(2) . . ?
N3 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C19 C18 C17 120(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C33 C34 C35 119(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C10 C11 C12 107(2) . . ?
C10 C11 C14 110(2) . . ?
C12 C11 C14 90.2(18) . . ?
C10 C11 H11 115.6 . . ?
C12 C11 H11 115.6 . . ?
C14 C11 H11 115.6 . . ?
C59 C60 C61 116(3) . . ?
C59 C60 H60 122.2 . . ?
C61 C60 H60 122.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C14 C16 112(2) . . ?
C15 C14 C13 123(2) . . ?
C16 C14 C13 112(2) . . ?
C15 C14 C11 116(2) . . ?
C16 C14 C11 108(2) . . ?
C13 C14 C11 83.5(17) . . ?
C60 C59 C58 126(3) . . ?
C60 C59 H59 117.0 . . ?
C58 C59 H59 117.0 . . ?
C31 C30 C29 119(2) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?

_refine_diff_density_max         1.784
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.120


# start Validation Reply Form
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.03125 Ang.
RESPONSE: Disorder for which no additional modelling is proposed.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_L-2-Sm
_database_code_depnum_ccdc_archive 'CCDC 2382326'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 N3 O6 Sm'
_chemical_formula_sum            'C61 H50 N3 O6 Sm'
_chemical_formula_weight         1071.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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                   9.5481(2)
_cell_length_b                   20.9561(4)
_cell_length_c                   12.6388(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.576(2)
_cell_angle_gamma                90
_cell_volume                     2523.99(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3882
_cell_measurement_theta_min      1.269
_cell_measurement_theta_max      36.201

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    9.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9671
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.504
_diffrn_reflns_theta_max         72.937
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_point_group_measured_fraction_full 0.699
_reflns_number_total             6743
_reflns_number_gt                5989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.341
_reflns_Friedel_fraction_max     0.351
_reflns_Friedel_fraction_full    0.383

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0735P)²+0.3769P] 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 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.014(5)
_chemical_absolute_configuration RMAD
_refine_ls_number_reflns         6743
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C25 C 0.1849(12) 1.0780(6) 0.1320(9) 0.052(3) Uani 1 1 d . . . . .
C56 C 0.1949(11) 0.8176(7) 0.0220(10) 0.053(3) Uani 1 1 d . . . . .
C55 C 0.1983(11) 0.8326(6) 0.1359(10) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.1765(14) 1.0933(7) 0.0143(11) 0.060(3) Uani 1 1 d . . . . .
C59 C 0.1955(18) 0.7936(14) -0.1949(12) 0.098(7) Uani 1 1 d . . . . .
H59 H 0.1951 0.7859 -0.2674 0.117 Uiso 1 1 calc R U . . .
C5 C 0.5400(10) 0.9106(5) 0.3463(8) 0.054(2) Uani 1 1 d . . . . .
C23 C 0.1617(9) 1.1179(4) 0.3143(7) 0.0472(19) Uani 1 1 d . . . . .
C4 C 0.5023(11) 0.9238(6) 0.4552(9) 0.062(2) Uani 1 1 d . . . . .
C22 C 0.1274(10) 1.1744(5) 0.3823(8) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.0777(13) 1.1637(5) 0.4805(9) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.0688 1.1221 0.5049 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2569(18) 1.0582(8) -0.0521(11) 0.084(4) Uani 1 1 d . . . . .
H31 H 0.3151 1.0258 -0.0249 0.101 Uiso 1 1 calc R U . . .
C57 C 0.1942(12) 0.7558(6) -0.0173(10) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.1940 0.7217 0.0298 0.077 Uiso 1 1 calc R U . . .
C53 C 0.2683(10) 0.8017(5) 0.3208(8) 0.054(2) Uani 1 1 d . . . . .
C60 C 0.198(2) 0.8549(10) -0.1567(14) 0.100(6) Uani 1 1 d . . . . .
H60 H 0.1994 0.8889 -0.2039 0.120 Uiso 1 1 calc R U . . .
C24 C 0.1469(10) 1.1241(5) 0.2049(8) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.1085 1.1620 0.1778 0.063 Uiso 1 1 calc R U . . .
C61 C 0.1970(15) 0.8669(7) -0.0502(11) 0.074(3) Uani 1 1 d . . . . .
H61 H 0.1980 0.9089 -0.0263 0.088 Uiso 1 1 calc R U . . .
C58 C 0.1938(15) 0.7438(8) -0.1244(11) 0.082(4) Uani 1 1 d . . . . .
H58 H 0.1925 0.7019 -0.1490 0.099 Uiso 1 1 calc R U . . .
C2 C 0.4353(14) 0.9505(14) 0.6528(9) 0.100(5) Uani 1 1 d . . . . .
H2 H 0.4109 0.9627 0.7200 0.120 Uiso 1 1 calc R U . . .
C52 C 0.3472(10) 0.7541(5) 0.3939(9) 0.058(2) Uani 1 1 d . . . . .
C9 C 0.4838(11) 0.9254(5) 0.1680(8) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.4241 0.9420 0.1139 0.069 Uiso 1 1 calc R U . . .
C1 C 0.3518(14) 0.9691(7) 0.5650(10) 0.081(4) Uani 1 1 d . . . . .
H1 H 0.2708 0.9923 0.5754 0.097 Uiso 1 1 calc R U . . .
C20 C 0.1034(15) 1.2866(6) 0.4120(12) 0.081(3) Uani 1 1 d . . . . .
H20 H 0.1148 1.3283 0.3886 0.097 Uiso 1 1 calc R U . . .
C54 C 0.2523(11) 0.7891(4) 0.2137(8) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.2790 0.7489 0.1909 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0884(13) 1.1406(6) -0.0300(9) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.0340 1.1648 0.0134 0.079 Uiso 1 1 calc R U . . .
C47 C 0.3393(17) 0.7596(8) 0.4995(11) 0.088(4) Uani 1 1 d . . . . .
H47 H 0.2830 0.7912 0.5264 0.105 Uiso 1 1 calc R U . . .
C21 C 0.1395(14) 1.2362(5) 0.3481(10) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.1720 1.2443 0.2815 0.082 Uiso 1 1 calc R U . . .
C28 C 0.0814(16) 1.1517(7) -0.1367(10) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.0197 1.1823 -0.1655 0.097 Uiso 1 1 calc R U . . .
C51 C 0.4330(15) 0.7078(6) 0.3548(12) 0.082(4) Uani 1 1 d . . . . .
H51 H 0.4412 0.7036 0.2822 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6054(11) 0.8922(5) 0.1408(9) 0.060(3) Uani 1 1 d . . . . .
C3 C 0.5843(16) 0.9031(9) 0.5453(11) 0.096(5) Uani 1 1 d . . . . .
H3 H 0.6654 0.8798 0.5353 0.115 Uiso 1 1 calc R U . . .
C50 C 0.5073(17) 0.6673(9) 0.4259(16) 0.101(5) Uani 1 1 d . . . . .
H50 H 0.5645 0.6359 0.3994 0.121 Uiso 1 1 calc R U . . .
C13 C 0.6419(15) 0.8798(7) 0.0303(11) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.5821 0.8997 -0.0264 0.092 Uiso 1 1 calc R U . . .
N3 N 0.5518(16) 0.9150(9) 0.6429(10) 0.116(5) Uani 1 1 d . . . . .
C12 C 0.8063(15) 0.8921(7) 0.0288(13) 0.090(4) Uani 1 1 d . . . . .
H12A H 0.8402 0.8976 -0.0414 0.108 Uiso 1 1 calc R U . . .
H12B H 0.8419 0.9250 0.0773 0.108 Uiso 1 1 calc R U . . .
C32 C -0.0373(11) 0.9596(9) 0.6569(7) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.0263 0.9290 0.6367 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6765(15) 0.8073(8) 0.0173(13) 0.079(4) Uani 1 1 d . . . . .
C7 C 0.6919(11) 0.8665(5) 0.2207(10) 0.060(3) Uani 1 1 d . . . . .
C39 C -0.1459(10) 1.0252(5) 0.3907(8) 0.057(2) Uani 1 1 d . . . . .
H39 H -0.2168 1.0513 0.4135 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6614(11) 0.8767(6) 0.3245(10) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.7210 0.8613 0.3796 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8200(12) 0.8235(6) 0.0729(12) 0.075(3) Uani 1 1 d . . . . .
H11 H 0.8989 0.7991 0.0476 0.089 Uiso 1 1 calc R U . . .
C38 C -0.0600(10) 0.9948(5) 0.4691(8) 0.053(2) Uani 1 1 d . . . . .
C37 C -0.0956(11) 1.0024(5) 0.5814(8) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.0515(14) 1.2762(6) 0.5086(11) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.0242 1.3103 0.5498 0.093 Uiso 1 1 calc R U . . .
C36 C -0.1825(17) 1.0494(7) 0.6173(10) 0.086(4) Uani 1 1 d . . . . .
H36 H -0.2195 1.0799 0.5700 0.103 Uiso 1 1 calc R U . . .
C15 C 0.5822(13) 0.7589(7) 0.0675(13) 0.085(4) Uani 1 1 d . . . . .
H15A H 0.6237 0.7173 0.0645 0.128 Uiso 1 1 calc R U . . .
H15B H 0.4919 0.7586 0.0297 0.128 Uiso 1 1 calc R U . . .
H15C H 0.5716 0.7703 0.1402 0.128 Uiso 1 1 calc R U . . .
C40 C -0.1348(9) 1.0199(5) 0.2827(8) 0.050(2) Uani 1 1 d . . . . .
C33 C -0.0724(16) 0.9622(11) 0.7598(9) 0.096(5) Uani 1 1 d . . . . .
H33 H -0.0343 0.9328 0.8085 0.116 Uiso 1 1 calc R U . . .
C10 C 0.8168(10) 0.8273(7) 0.1891(11) 0.073(3) Uani 1 1 d . . . . .
H10A H 0.9030 0.8467 0.2184 0.088 Uiso 1 1 calc R U . . .
H10B H 0.8109 0.7846 0.2182 0.088 Uiso 1 1 calc R U . . .
C41 C -0.2373(11) 1.0518(5) 0.2072(9) 0.052(2) Uani 1 1 d . . . . .
C42 C -0.3651(11) 1.0762(6) 0.2371(10) 0.067(3) Uani 1 1 d . . . . .
H42 H -0.3888 1.0725 0.3070 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4988(15) 0.6724(8) 0.5319(13) 0.091(4) Uani 1 1 d . . . . .
H49 H 0.5490 0.6450 0.5781 0.109 Uiso 1 1 calc R U . . .
C16 C 0.679(2) 0.7892(9) -0.1009(15) 0.114(6) Uani 1 1 d . . . . .
H16A H 0.6978 0.7443 -0.1070 0.172 Uiso 1 1 calc R U . . .
H16B H 0.7517 0.8129 -0.1327 0.172 Uiso 1 1 calc R U . . .
H16C H 0.5901 0.7990 -0.1365 0.172 Uiso 1 1 calc R U . . .
C34 C -0.162(2) 1.0071(10) 0.7918(12) 0.126(7) Uani 1 1 d . . . . .
H34 H -0.1870 1.0075 0.8617 0.151 Uiso 1 1 calc R U . . .
C48 C 0.415(2) 0.7187(11) 0.5692(12) 0.115(7) Uani 1 1 d . . . . .
H48 H 0.4075 0.7231 0.6418 0.138 Uiso 1 1 calc R U . . .
N1 N 0.3821(8) 0.9553(7) 0.4669(6) 0.0631(17) Uani 1 1 d . . . . .
N2 N 0.4513(8) 0.9337(4) 0.2675(6) 0.0549(19) Uani 1 1 d . . . . .
O3 O 0.0430(6) 0.9595(5) 0.4492(5) 0.0573(14) Uani 1 1 d . . . . .
O4 O -0.0365(6) 0.9880(3) 0.2413(5) 0.0537(15) Uani 1 1 d . . . . .
O5 O 0.2245(9) 0.8512(4) 0.3646(7) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.1582(8) 0.8894(3) 0.1610(6) 0.0539(16) Uani 1 1 d . . . . .
O1 O 0.2012(9) 1.0669(4) 0.3632(7) 0.0546(19) Uani 1 1 d . . . . .
O2 O 0.2325(8) 1.0232(4) 0.1565(6) 0.0569(17) Uani 1 1 d . . . . .
Sm1 Sm 0.19034(4) 0.95896(3) 0.30581(3) 0.04609(14) Uani 1 1 d . . . . .
C46 C -0.2068(14) 1.0576(5) 0.1013(9) 0.064(3) Uani 1 1 d . . . . .
H46 H -0.1233 1.0408 0.0793 0.076 Uiso 1 1 calc R U . . .
C43 C -0.4567(13) 1.1060(7) 0.1635(15) 0.092(5) Uani 1 1 d . . . . .
H43 H -0.5409 1.1226 0.1847 0.110 Uiso 1 1 calc R U . . .
C44 C -0.4238(19) 1.1112(8) 0.0586(14) 0.099(5) Uani 1 1 d . . . . .
H44 H -0.4865 1.1306 0.0093 0.118 Uiso 1 1 calc R U . . .
C18 C 0.0403(16) 1.2151(8) 0.5439(11) 0.089(4) Uani 1 1 d . . . . .
H18 H 0.0077 1.2074 0.6106 0.107 Uiso 1 1 calc R U . . .
C35 C -0.216(2) 1.0520(10) 0.7224(12) 0.118(7) Uani 1 1 d . . . . .
H35 H -0.2739 1.0840 0.7454 0.142 Uiso 1 1 calc R U . . .
C30 C 0.250(3) 1.0720(11) -0.1609(13) 0.114(7) Uani 1 1 d . . . . .
H30 H 0.3044 1.0489 -0.2055 0.137 Uiso 1 1 calc R U . . .
C45 C -0.299(2) 1.0878(8) 0.0277(13) 0.090(5) Uani 1 1 d . . . . .
H45 H -0.2753 1.0922 -0.0422 0.107 Uiso 1 1 calc R U . . .
C29 C 0.164(2) 1.1181(12) -0.2018(11) 0.101(7) Uani 1 1 d . . . . .
H29 H 0.1617 1.1272 -0.2739 0.122 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
C25 O2 1.267(15) . ?
C25 C24 1.399(15) . ?
C25 C26 1.519(17) . ?
C56 C61 1.379(19) . ?
C56 C57 1.388(18) . ?
C56 C55 1.471(17) . ?
C55 O6 1.297(15) . ?
C55 C54 1.414(16) . ?
C26 C31 1.384(18) . ?
C26 C27 1.395(19) . ?
C59 C58 1.37(3) . ?
C59 C60 1.37(3) . ?
C59 H59 0.9300 . ?
C5 N2 1.356(14) . ?
C5 C6 1.401(14) . ?
C5 C4 1.471(15) . ?
C23 O1 1.279(13) . ?
C23 C24 1.387(14) . ?
C23 C22 1.512(13) . ?
C4 N1 1.341(15) . ?
C4 C3 1.410(18) . ?
C22 C21 1.371(15) . ?
C22 C17 1.375(15) . ?
C17 C18 1.403(18) . ?
C17 H17 0.9300 . ?
C31 C30 1.40(2) . ?
C31 H31 0.9300 . ?
C57 C58 1.376(17) . ?
C57 H57 0.9300 . ?
C53 O5 1.259(13) . ?
C53 C54 1.378(15) . ?
C53 C52 1.527(14) . ?
C60 C61 1.37(2) . ?
C60 H60 0.9300 . ?
C24 H24 0.9300 . ?
C61 H61 0.9300 . ?
C58 H58 0.9300 . ?
C2 N3 1.35(2) . ?
C2 C1 1.381(19) . ?
C2 H2 0.9300 . ?
C52 C47 1.347(18) . ?
C52 C51 1.381(17) . ?
C9 N2 1.325(13) . ?
C9 C8 1.413(14) . ?
C9 H9 0.9300 . ?
C1 N1 1.323(14) . ?
C1 H1 0.9300 . ?
C20 C19 1.36(2) . ?
C20 C21 1.388(17) . ?
C20 H20 0.9300 . ?
C54 H54 0.9300 . ?
C27 C28 1.366(17) . ?
C27 H27 0.9300 . ?
C47 C48 1.40(2) . ?
C47 H47 0.9300 . ?
C21 H21 0.9300 . ?
C28 C29 1.37(2) . ?
C28 H28 0.9300 . ?
C51 C50 1.40(2) . ?
C51 H51 0.9300 . ?
C8 C7 1.375(17) . ?
C8 C13 1.484(16) . ?
C3 N3 1.314(19) . ?
C3 H3 0.9300 . ?
C50 C49 1.35(2) . ?
C50 H50 0.9300 . ?
C13 C14 1.57(2) . ?
C13 C12 1.592(19) . ?
C13 H13 0.9800 . ?
C12 C11 1.54(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C32 C33 1.364(14) . ?
C32 C37 1.399(17) . ?
C32 H32 0.9300 . ?
C14 C15 1.52(2) . ?
C14 C11 1.54(2) . ?
C14 C16 1.54(2) . ?
C7 C6 1.377(18) . ?
C7 C10 1.522(15) . ?
C39 C40 1.380(14) . ?
C39 C38 1.399(15) . ?
C39 H39 0.9300 . ?
C6 H6 0.9300 . ?
C11 C10 1.47(2) . ?
C11 H11 0.9800 . ?
C38 O3 1.268(12) . ?
C38 C37 1.489(13) . ?
C37 C36 1.382(16) . ?
C19 C18 1.36(2) . ?
C19 H19 0.9300 . ?
C36 C35 1.385(19) . ?
C36 H36 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C40 O4 1.290(11) . ?
C40 C41 1.483(14) . ?
C33 C34 1.35(2) . ?
C33 H33 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C41 C46 1.393(17) . ?
C41 C42 1.397(15) . ?
C42 C43 1.385(19) . ?
C42 H42 0.9300 . ?
C49 C48 1.36(3) . ?
C49 H49 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C48 H48 0.9300 . ?
N1 Sm1 2.653(8) . ?
N2 Sm1 2.622(7) . ?
O3 Sm1 2.363(5) . ?
O4 Sm1 2.346(6) . ?
O5 Sm1 2.394(8) . ?
O6 Sm1 2.344(7) . ?
O1 Sm1 2.376(8) . ?
O2 Sm1 2.372(7) . ?
C46 C45 1.391(19) . ?
C46 H46 0.9300 . ?
C43 C44 1.39(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.37(2) . ?
C44 H44 0.9300 . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C30 C29 1.35(3) . ?
C30 H30 0.9300 . ?
C45 H45 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C25 C24 124.7(11) . . ?
O2 C25 C26 115.3(11) . . ?
C24 C25 C26 120.0(11) . . ?
C61 C56 C57 117.5(12) . . ?
C61 C56 C55 119.2(12) . . ?
C57 C56 C55 123.2(13) . . ?
O6 C55 C54 121.5(10) . . ?
O6 C55 C56 116.5(11) . . ?
C54 C55 C56 121.9(11) . . ?
C31 C26 C27 118.5(12) . . ?
C31 C26 C25 119.0(12) . . ?
C27 C26 C25 122.5(11) . . ?
C58 C59 C60 119.0(15) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
N2 C5 C6 121.5(10) . . ?
N2 C5 C4 116.2(8) . . ?
C6 C5 C4 122.3(10) . . ?
O1 C23 C24 124.6(9) . . ?
O1 C23 C22 116.6(8) . . ?
C24 C23 C22 118.7(9) . . ?
N1 C4 C3 119.9(11) . . ?
N1 C4 C5 117.2(9) . . ?
C3 C4 C5 122.8(10) . . ?
C21 C22 C17 118.7(10) . . ?
C21 C22 C23 122.3(9) . . ?
C17 C22 C23 118.9(9) . . ?
C22 C17 C18 120.3(11) . . ?
C22 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C26 C31 C30 119.3(15) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C58 C57 C56 121.5(13) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
O5 C53 C54 124.8(10) . . ?
O5 C53 C52 115.9(10) . . ?
C54 C53 C52 119.3(9) . . ?
C61 C60 C59 121.1(18) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C23 C24 C25 125.3(10) . . ?
C23 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
C60 C61 C56 121.0(16) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
C59 C58 C57 119.9(15) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
N3 C2 C1 121.3(13) . . ?
N3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C47 C52 C51 119.1(11) . . ?
C47 C52 C53 119.2(10) . . ?
C51 C52 C53 121.6(11) . . ?
N2 C9 C8 122.7(10) . . ?
N2 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N1 C1 C2 122.8(13) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C19 C20 C21 121.1(12) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C53 C54 C55 124.9(9) . . ?
C53 C54 H54 117.5 . . ?
C55 C54 H54 117.5 . . ?
C28 C27 C26 120.5(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C52 C47 C48 120.9(14) . . ?
C52 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C22 C21 C20 120.4(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C27 C28 C29 120.8(14) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C52 C51 C50 119.0(14) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C7 C8 C9 118.7(10) . . ?
C7 C8 C13 117.2(10) . . ?
C9 C8 C13 124.0(11) . . ?
N3 C3 C4 123.2(14) . . ?
N3 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C49 C50 C51 122.0(15) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C8 C13 C14 109.4(11) . . ?
C8 C13 C12 105.8(12) . . ?
C14 C13 C12 86.6(10) . . ?
C8 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C12 C13 H13 116.9 . . ?
C3 N3 C2 115.8(13) . . ?
C11 C12 C13 84.6(9) . . ?
C11 C12 H12A 114.5 . . ?
C13 C12 H12A 114.5 . . ?
C11 C12 H12B 114.5 . . ?
C13 C12 H12B 114.5 . . ?
H12A C12 H12B 111.6 . . ?
C33 C32 C37 120.8(15) . . ?
C33 C32 H32 119.6 . . ?
C37 C32 H32 119.6 . . ?
C15 C14 C11 119.3(15) . . ?
C15 C14 C16 106.6(14) . . ?
C11 C14 C16 115.3(12) . . ?
C15 C14 C13 118.0(11) . . ?
C11 C14 C13 85.8(11) . . ?
C16 C14 C13 110.9(15) . . ?
C6 C7 C8 119.0(10) . . ?
C6 C7 C10 123.4(11) . . ?
C8 C7 C10 117.7(11) . . ?
C40 C39 C38 125.9(9) . . ?
C40 C39 H39 117.1 . . ?
C38 C39 H39 117.1 . . ?
C7 C6 C5 119.6(11) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C10 C11 C14 113.2(10) . . ?
C10 C11 C12 107.6(12) . . ?
C14 C11 C12 89.3(12) . . ?
C10 C11 H11 114.6 . . ?
C14 C11 H11 114.6 . . ?
C12 C11 H11 114.6 . . ?
O3 C38 C39 123.5(9) . . ?
O3 C38 C37 118.5(9) . . ?
C39 C38 C37 117.9(8) . . ?
C36 C37 C32 117.0(10) . . ?
C36 C37 C38 124.5(10) . . ?
C32 C37 C38 118.4(9) . . ?
C20 C19 C18 118.9(12) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C37 C36 C35 121.4(13) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C40 C39 123.1(9) . . ?
O4 C40 C41 116.1(8) . . ?
C39 C40 C41 120.8(9) . . ?
C34 C33 C32 120.8(16) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C11 C10 C7 110.9(11) . . ?
C11 C10 H10A 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C46 C41 C42 117.8(10) . . ?
C46 C41 C40 119.3(9) . . ?
C42 C41 C40 122.9(10) . . ?
C43 C42 C41 120.6(13) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C50 C49 C48 118.2(14) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 C34 C35 120.5(13) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C49 C48 C47 120.8(15) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C1 N1 C4 116.7(10) . . ?
C1 N1 Sm1 122.2(8) . . ?
C4 N1 Sm1 118.9(7) . . ?
C9 N2 C5 118.5(8) . . ?
C9 N2 Sm1 118.9(7) . . ?
C5 N2 Sm1 119.6(6) . . ?
C38 O3 Sm1 131.4(7) . . ?
C40 O4 Sm1 132.3(6) . . ?
C53 O5 Sm1 133.1(7) . . ?
C55 O6 Sm1 137.4(7) . . ?
C23 O1 Sm1 129.9(7) . . ?
C25 O2 Sm1 129.3(7) . . ?
O6 Sm1 O4 79.4(2) . . ?
O6 Sm1 O3 123.2(3) . . ?
O4 Sm1 O3 71.6(2) . . ?
O6 Sm1 O2 75.6(2) . . ?
O4 Sm1 O2 77.0(3) . . ?
O3 Sm1 O2 138.3(3) . . ?
O6 Sm1 O1 146.2(3) . . ?
O4 Sm1 O1 83.2(3) . . ?
O3 Sm1 O1 77.2(3) . . ?
O2 Sm1 O1 72.3(3) . . ?
O6 Sm1 O5 70.4(3) . . ?
O4 Sm1 O5 117.2(3) . . ?
O3 Sm1 O5 81.0(3) . . ?
O2 Sm1 O5 139.1(2) . . ?
O1 Sm1 O5 143.3(2) . . ?
O6 Sm1 N2 79.0(3) . . ?
O4 Sm1 N2 148.8(2) . . ?
O3 Sm1 N2 139.5(2) . . ?
O2 Sm1 N2 75.9(3) . . ?
O1 Sm1 N2 103.0(3) . . ?
O5 Sm1 N2 75.8(3) . . ?
O6 Sm1 N1 129.2(3) . . ?
O4 Sm1 N1 148.4(3) . . ?
O3 Sm1 N1 80.0(2) . . ?
O2 Sm1 N1 118.9(3) . . ?
O1 Sm1 N1 77.2(4) . . ?
O5 Sm1 N1 70.2(4) . . ?
N2 Sm1 N1 61.2(3) . . ?
C45 C46 C41 121.4(13) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C42 C43 C44 120.4(13) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.9(13) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C19 C18 C17 120.4(13) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C34 C35 C36 119.3(14) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C29 C30 C31 121.2(16) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C44 C45 C46 119.8(16) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C30 C29 C28 119.7(14) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 2382193'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 N3 O6 Sm'
_chemical_formula_sum            'C61 H50 N3 O6 Sm'
_chemical_formula_weight         1071.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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                   9.5520(2)
_cell_length_b                   20.9501(5)
_cell_length_c                   12.6405(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.560(2)
_cell_angle_gamma                90
_cell_volume                     2524.68(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4776
_cell_measurement_theta_min      1.752
_cell_measurement_theta_max      36.319

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    9.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9639
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         72.637
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_point_group_measured_fraction_full 0.682
_reflns_number_total             6581
_reflns_number_gt                5776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.314
_reflns_Friedel_fraction_max     0.323
_reflns_Friedel_fraction_full    0.348

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1524P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.006(8)
_chemical_absolute_configuration RMAD
_refine_ls_number_reflns         6581
_refine_ls_number_parameters     642
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2257
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
C1 C 0.1475(18) 0.0790(15) 0.4328(13) 0.082(6) Uani 1 1 d . . . . .
H1 H 0.2303 0.0574 0.4215 0.098 Uiso 1 1 calc R U . . .
C2 C 0.065(3) 0.0963(19) 0.3484(16) 0.106(10) Uani 1 1 d . . . . .
H2 H 0.0865 0.0822 0.2816 0.127 Uiso 1 1 calc R U . . .
C3 C -0.081(2) 0.1438(14) 0.4570(16) 0.090(6) Uani 1 1 d . . . . .
H3 H -0.1638 0.1659 0.4671 0.108 Uiso 1 1 calc R U . . .
C4 C -0.0037(15) 0.1248(8) 0.5442(14) 0.062(4) Uani 1 1 d . . . . .
C5 C -0.0409(14) 0.1364(7) 0.6541(12) 0.055(3) Uani 1 1 d . U . . .
C6 C -0.1610(18) 0.1707(10) 0.6743(15) 0.070(4) Uani 1 1 d . . . . .
H6 H -0.2192 0.1868 0.6188 0.084 Uiso 1 1 calc R U . . .
C7 C -0.1924(18) 0.1805(9) 0.7786(15) 0.062(4) Uani 1 1 d . . . . .
C8 C -0.1046(16) 0.1555(7) 0.8592(13) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.0134(18) 0.1224(8) 0.8303(13) 0.062(3) Uani 1 1 d . . . . .
H9 H 0.0719 0.1048 0.8842 0.074 Uiso 1 1 calc R U . . .
C10 C -0.3143(15) 0.2213(12) 0.8109(18) 0.081(6) Uani 1 1 d . . . . .
H10A H -0.3043 0.2642 0.7836 0.097 Uiso 1 1 calc R U . . .
H10B H -0.4015 0.2038 0.7800 0.097 Uiso 1 1 calc R U . . .
C11 C -0.3200(19) 0.2239(9) 0.9278(19) 0.078(5) Uani 1 1 d . . . . .
H11 H -0.3987 0.2482 0.9534 0.094 Uiso 1 1 calc R U . . .
C12 C -0.307(2) 0.1565(12) 0.969(2) 0.091(7) Uani 1 1 d . . . . .
H12A H -0.3426 0.1242 0.9195 0.110 Uiso 1 1 calc R U . . .
H12B H -0.3412 0.1503 1.0388 0.110 Uiso 1 1 calc R U . . .
C13 C -0.142(2) 0.1674(9) 0.9690(16) 0.077(5) Uani 1 1 d . . . . .
H13 H -0.0841 0.1466 1.0256 0.092 Uiso 1 1 calc R U . . .
C14 C -0.174(2) 0.2397(11) 0.9834(16) 0.078(5) Uani 1 1 d . . . . .
C15 C -0.0821(19) 0.2890(10) 0.933(2) 0.085(6) Uani 1 1 d . . . . .
H15A H -0.1337 0.3280 0.9223 0.128 Uiso 1 1 calc R U . . .
H15B H -0.0542 0.2733 0.8663 0.128 Uiso 1 1 calc R U . . .
H15C H -0.0002 0.2968 0.9794 0.128 Uiso 1 1 calc R U . . .
C16 C -0.179(4) 0.2570(18) 1.100(2) 0.129(12) Uani 1 1 d . . . . .
H16A H -0.2329 0.2953 1.1072 0.193 Uiso 1 1 calc R U . . .
H16B H -0.0853 0.2637 1.1303 0.193 Uiso 1 1 calc R U . . .
H16C H -0.2218 0.2228 1.1373 0.193 Uiso 1 1 calc R U . . .
C17 C 0.162(3) 0.2888(14) 0.5000(16) 0.093(7) Uani 1 1 d . . . . .
H17 H 0.2200 0.2577 0.4733 0.112 Uiso 1 1 calc R U . . .
C18 C 0.090(3) 0.3287(15) 0.430(2) 0.108(9) Uani 1 1 d . . . . .
H18 H 0.0988 0.3249 0.3572 0.130 Uiso 1 1 calc R U . . .
C19 C 0.001(2) 0.3754(13) 0.470(2) 0.095(7) Uani 1 1 d . . . . .
H19 H -0.0487 0.4032 0.4245 0.114 Uiso 1 1 calc R U . . .
C20 C -0.009(3) 0.3791(13) 0.573(2) 0.102(7) Uani 1 1 d . . . . .
H20 H -0.0691 0.4093 0.5996 0.122 Uiso 1 1 calc R U . . .
C21 C 0.067(2) 0.3397(11) 0.6452(17) 0.081(5) Uani 1 1 d . . . . .
H21 H 0.0593 0.3447 0.7178 0.098 Uiso 1 1 calc R U . . .
C22 C 0.1537(16) 0.2926(7) 0.6067(14) 0.059(3) Uani 1 1 d . . . . .
C23 C 0.2300(15) 0.2468(6) 0.6787(11) 0.050(3) Uani 1 1 d . . . . .
C24 C 0.2462(15) 0.2579(7) 0.7870(12) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.2179 0.2975 0.8110 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3012(14) 0.2151(8) 0.8631(15) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.3044(15) 0.2300(8) 0.9802(14) 0.053(3) Uani 1 1 d . . . . .
C27 C 0.3046(18) 0.2912(9) 1.0152(14) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.3032 0.3248 0.9670 0.079 Uiso 1 1 calc R U . . .
C28 C 0.307(2) 0.3037(12) 1.1239(16) 0.086(6) Uani 1 1 d . . . . .
H28 H 0.3094 0.3457 1.1480 0.103 Uiso 1 1 calc R U . . .
C29 C 0.305(2) 0.253(2) 1.1968(16) 0.092(10) Uani 1 1 d . . . . .
H29 H 0.3058 0.2612 1.2692 0.110 Uiso 1 1 calc R U . . .
C30 C 0.303(3) 0.1912(15) 1.159(2) 0.093(7) Uani 1 1 d . . . . .
H30 H 0.2995 0.1571 1.2053 0.112 Uiso 1 1 calc R U . . .
C31 C 0.305(2) 0.1802(11) 1.0504(16) 0.075(5) Uani 1 1 d . . . . .
H31 H 0.3063 0.1385 1.0253 0.090 Uiso 1 1 calc R U . . .
C32 C 0.5385(17) 0.0878(13) 0.3447(12) 0.070(4) Uani 1 1 d . . . . .
H32 H 0.4780 0.1194 0.3660 0.085 Uiso 1 1 calc R U . . .
C33 C 0.571(2) 0.0856(19) 0.2394(14) 0.094(5) Uani 1 1 d . . . . .
H33 H 0.5309 0.1148 0.1912 0.113 Uiso 1 1 calc R U . . .
C34 C 0.662(4) 0.0407(16) 0.2065(17) 0.134(13) Uani 1 1 d . . . . .
H34 H 0.6873 0.0397 0.1367 0.160 Uiso 1 1 calc R U . . .
C35 C 0.716(3) -0.0035(15) 0.280(2) 0.114(10) Uani 1 1 d . . . . .
H35 H 0.7781 -0.0343 0.2578 0.137 Uiso 1 1 calc R U . . .
C36 C 0.681(3) -0.0032(11) 0.3824(15) 0.088(6) Uani 1 1 d . . . . .
H36 H 0.7152 -0.0348 0.4288 0.106 Uiso 1 1 calc R U . . .
C37 C 0.5923(18) 0.0451(8) 0.4184(13) 0.062(3) Uani 1 1 d . . . . .
C38 C 0.5610(14) 0.0524(7) 0.5310(10) 0.049(3) Uani 1 1 d . . . . .
C39 C 0.6456(17) 0.0231(8) 0.6084(13) 0.062(4) Uani 1 1 d . . . . .
H39 H 0.7174 -0.0023 0.5853 0.075 Uiso 1 1 calc R U . . .
C40 C 0.6359(14) 0.0273(6) 0.7179(12) 0.051(3) Uani 1 1 d . . . . .
C41 C 0.7375(17) -0.0045(7) 0.7940(14) 0.058(3) Uani 1 1 d . . . . .
C42 C 0.8639(19) -0.0293(9) 0.7644(18) 0.072(4) Uani 1 1 d . . . . .
H42 H 0.8874 -0.0263 0.6943 0.086 Uiso 1 1 calc R U . . .
C43 C 0.954(2) -0.0580(11) 0.837(2) 0.090(6) Uani 1 1 d . . . . .
H43 H 1.0383 -0.0739 0.8161 0.108 Uiso 1 1 calc R U . . .
C44 C 0.924(3) -0.0642(10) 0.941(2) 0.091(7) Uani 1 1 d . . . . .
H44 H 0.9855 -0.0845 0.9899 0.109 Uiso 1 1 calc R U . . .
C45 C 0.798(3) -0.0395(11) 0.9703(16) 0.083(6) Uani 1 1 d . . . . .
H45 H 0.7764 -0.0424 1.0407 0.100 Uiso 1 1 calc R U . . .
C46 C 0.7056(19) -0.0107(7) 0.8986(13) 0.062(4) Uani 1 1 d . . . . .
H46 H 0.6208 0.0048 0.9203 0.075 Uiso 1 1 calc R U . . .
C47 C 0.421(2) -0.1161(9) 0.5178(14) 0.071(4) Uani 1 1 d . . . . .
H47 H 0.4288 -0.0748 0.4917 0.085 Uiso 1 1 calc R U . . .
C48 C 0.460(2) -0.1681(12) 0.4565(16) 0.088(6) Uani 1 1 d . . . . .
H48 H 0.4930 -0.1611 0.3899 0.105 Uiso 1 1 calc R U . . .
C49 C 0.449(2) -0.2289(10) 0.4931(18) 0.078(5) Uani 1 1 d . . . . .
H49 H 0.4778 -0.2631 0.4529 0.094 Uiso 1 1 calc R U . . .
C50 C 0.397(3) -0.2390(9) 0.588(2) 0.088(6) Uani 1 1 d . . . . .
H50 H 0.3850 -0.2807 0.6101 0.106 Uiso 1 1 calc R U . . .
C51 C 0.360(2) -0.1894(9) 0.6530(17) 0.075(5) Uani 1 1 d . . . . .
H51 H 0.3281 -0.1976 0.7196 0.090 Uiso 1 1 calc R U . . .
C52 C 0.3727(14) -0.1259(6) 0.6164(11) 0.052(3) Uani 1 1 d D . . . .
C53 C 0.3394(14) -0.0702(6) 0.6840(11) 0.052(3) Uani 1 1 d D U . . .
C54 C 0.3506(18) -0.0771(7) 0.7949(12) 0.059(3) Uani 1 1 d . . . . .
H54 H 0.3849 -0.1158 0.8218 0.071 Uiso 1 1 calc R U . . .
C55 C 0.3144(17) -0.0307(8) 0.8686(13) 0.052(3) Uani 1 1 d . . . . .
C56 C 0.3259(19) -0.0465(9) 0.9836(14) 0.057(4) Uani 1 1 d . . . . .
C57 C 0.4121(19) -0.0923(8) 1.0290(12) 0.065(4) Uani 1 1 d . . . . .
H57 H 0.4686 -0.1157 0.9859 0.078 Uiso 1 1 calc R U . . .
C58 C 0.419(3) -0.1049(12) 1.1336(17) 0.088(6) Uani 1 1 d . . . . .
H58 H 0.4770 -0.1373 1.1606 0.105 Uiso 1 1 calc R U . . .
C59 C 0.340(4) -0.071(2) 1.2012(17) 0.113(11) Uani 1 1 d . . . . .
H59 H 0.3476 -0.0782 1.2739 0.136 Uiso 1 1 calc R U . . .
C60 C 0.249(4) -0.0246(16) 1.1582(17) 0.112(11) Uani 1 1 d . . . . .
H60 H 0.1916 -0.0024 1.2023 0.134 Uiso 1 1 calc R U . . .
C61 C 0.242(3) -0.0110(11) 1.0507(17) 0.083(6) Uani 1 1 d . . . . .
H61 H 0.1837 0.0211 1.0231 0.100 Uiso 1 1 calc R U . . .
N1 N 0.1169(14) 0.0912(10) 0.5331(10) 0.065(3) Uani 1 1 d . . . . .
N2 N 0.0483(13) 0.1141(7) 0.7324(11) 0.059(3) Uani 1 1 d . U . . .
N3 N -0.049(3) 0.1332(15) 0.3571(16) 0.121(9) Uani 1 1 d . . . . .
O1 O 0.2754(14) 0.1960(6) 0.6332(10) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.3418(12) 0.1582(5) 0.8383(9) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.4566(10) 0.0886(8) 0.5484(6) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.5355(10) 0.0605(5) 0.7590(7) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.2997(13) -0.0206(5) 0.6385(10) 0.057(3) Uani 1 1 d . U . . .
O6 O 0.2655(13) 0.0239(5) 0.8432(8) 0.061(3) Uani 1 1 d . . . . .
Sm1 Sm 0.30959(6) 0.08840(5) 0.69409(4) 0.0469(2) 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
C1 C2 1.34(3) . ?
C1 N1 1.34(2) . ?
C1 H1 0.9300 . ?
C2 N3 1.34(4) . ?
C2 H2 0.9300 . ?
C3 N3 1.34(3) . ?
C3 C4 1.35(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.36(2) . ?
C4 C5 1.48(2) . ?
C5 N2 1.35(2) . ?
C5 C6 1.39(2) . ?
C6 C7 1.39(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(3) . ?
C7 C10 1.52(2) . ?
C8 C9 1.39(2) . ?
C8 C13 1.48(2) . ?
C9 N2 1.31(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.48(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.51(3) . ?
C11 C14 1.56(3) . ?
C11 H11 0.9800 . ?
C12 C13 1.59(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.56(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.52(3) . ?
C14 C16 1.53(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.36(3) . ?
C17 C18 1.38(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.41(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.32(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.40(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.40(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.48(2) . ?
C23 O1 1.297(19) . ?
C23 C24 1.39(2) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9300 . ?
C25 O2 1.298(18) . ?
C25 C26 1.51(2) . ?
C26 C27 1.36(2) . ?
C26 C31 1.37(3) . ?
C27 C28 1.40(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.38(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.37(3) . ?
C32 C33 1.39(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.36(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.38(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.36(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.41(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.48(2) . ?
C38 O3 1.284(18) . ?
C38 C39 1.37(2) . ?
C39 C40 1.40(2) . ?
C39 H39 0.9300 . ?
C40 O4 1.317(17) . ?
C40 C41 1.48(2) . ?
C41 C46 1.38(2) . ?
C41 C42 1.39(3) . ?
C42 C43 1.36(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.36(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.37(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.37(2) . ?
C47 C48 1.40(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.36(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.34(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.39(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.42(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.492(11) . ?
C53 O5 1.235(18) . ?
C53 C54 1.41(2) . ?
C54 C55 1.40(2) . ?
C54 H54 0.9300 . ?
C55 O6 1.27(2) . ?
C55 C56 1.49(2) . ?
C56 C57 1.37(3) . ?
C56 C61 1.41(3) . ?
C57 C58 1.35(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.37(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.39(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.39(3) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
N1 Sm1 2.658(13) . ?
N2 Sm1 2.628(12) . ?
O1 Sm1 2.398(12) . ?
O2 Sm1 2.342(10) . ?
O3 Sm1 2.384(8) . ?
O4 Sm1 2.335(10) . ?
O5 Sm1 2.390(12) . ?
O6 Sm1 2.379(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 123.2(19) . . ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C1 C2 N3 122(2) . . ?
C1 C2 H2 119.0 . . ?
N3 C2 H2 119.0 . . ?
N3 C3 C4 125.0(19) . . ?
N3 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C3 C4 N1 119.5(16) . . ?
C3 C4 C5 124.7(14) . . ?
N1 C4 C5 115.8(13) . . ?
N2 C5 C6 122.4(15) . . ?
N2 C5 C4 117.1(12) . . ?
C6 C5 C4 120.4(14) . . ?
C7 C6 C5 118.7(16) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C6 119.3(16) . . ?
C8 C7 C10 117.1(17) . . ?
C6 C7 C10 123.6(17) . . ?
C7 C8 C9 117.3(15) . . ?
C7 C8 C13 117.2(16) . . ?
C9 C8 C13 125.4(17) . . ?
N2 C9 C8 124.8(16) . . ?
N2 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
C11 C10 C7 111.3(17) . . ?
C11 C10 H10A 109.4 . . ?
C7 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 107.6(18) . . ?
C10 C11 C14 111.7(14) . . ?
C12 C11 C14 89.4(19) . . ?
C10 C11 H11 115.1 . . ?
C12 C11 H11 115.1 . . ?
C14 C11 H11 115.1 . . ?
C11 C12 C13 85.9(15) . . ?
C11 C12 H12A 114.3 . . ?
C13 C12 H12A 114.3 . . ?
C11 C12 H12B 114.3 . . ?
C13 C12 H12B 114.3 . . ?
H12A C12 H12B 111.5 . . ?
C8 C13 C14 109.5(16) . . ?
C8 C13 C12 105.9(18) . . ?
C14 C13 C12 86.5(16) . . ?
C8 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C12 C13 H13 116.9 . . ?
C15 C14 C16 107(2) . . ?
C15 C14 C11 118.8(19) . . ?
C16 C14 C11 114(2) . . ?
C15 C14 C13 119.3(16) . . ?
C16 C14 C13 111(2) . . ?
C11 C14 C13 85.2(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 123(2) . . ?
C22 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 119(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 123(2) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 117.5(18) . . ?
C17 C22 C23 120.9(17) . . ?
C21 C22 C23 121.5(16) . . ?
O1 C23 C24 123.6(12) . . ?
O1 C23 C22 115.1(13) . . ?
C24 C23 C22 121.2(13) . . ?
C23 C24 C25 126.0(13) . . ?
C23 C24 H24 117.0 . . ?
C25 C24 H24 117.0 . . ?
O2 C25 C24 122.0(16) . . ?
O2 C25 C26 115.9(15) . . ?
C24 C25 C26 121.8(14) . . ?
C27 C26 C31 120.5(17) . . ?
C27 C26 C25 121.0(16) . . ?
C31 C26 C25 118.5(16) . . ?
C26 C27 C28 120(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 120(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 121(2) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C37 C32 C33 122(2) . . ?
C37 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118(2) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 122(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 119.9(19) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 117.2(16) . . ?
C32 C37 C38 119.8(15) . . ?
C36 C37 C38 123.0(15) . . ?
O3 C38 C39 124.8(13) . . ?
O3 C38 C37 115.6(12) . . ?
C39 C38 C37 119.6(13) . . ?
C38 C39 C40 127.4(14) . . ?
C38 C39 H39 116.3 . . ?
C40 C39 H39 116.3 . . ?
O4 C40 C39 121.2(13) . . ?
O4 C40 C41 116.5(13) . . ?
C39 C40 C41 122.3(13) . . ?
C46 C41 C42 118.1(16) . . ?
C46 C41 C40 119.2(15) . . ?
C42 C41 C40 122.7(17) . . ?
C43 C42 C41 120(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 122.2(19) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C45 117.4(18) . . ?
C43 C44 H44 121.3 . . ?
C45 C44 H44 121.3 . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C41 120.2(18) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C47 C48 120.2(18) . . ?
C52 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 121(2) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 119.4(17) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 122(2) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C52 118.7(19) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C47 C52 C51 118.5(14) . . ?
C47 C52 C53 120.0(14) . . ?
C51 C52 C53 121.4(14) . . ?
O5 C53 C54 123.5(13) . . ?
O5 C53 C52 117.4(13) . . ?
C54 C53 C52 119.0(13) . . ?
C55 C54 C53 125.6(15) . . ?
C55 C54 H54 117.2 . . ?
C53 C54 H54 117.2 . . ?
O6 C55 C54 124.0(15) . . ?
O6 C55 C56 116.8(14) . . ?
C54 C55 C56 119.1(15) . . ?
C57 C56 C61 117.8(17) . . ?
C57 C56 C55 125.0(16) . . ?
C61 C56 C55 117.3(17) . . ?
C58 C57 C56 122.7(19) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C57 C58 C59 121(2) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 118(2) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C61 121(2) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C56 119(2) . . ?
C60 C61 H61 120.4 . . ?
C56 C61 H61 120.4 . . ?
C1 N1 C4 115.4(15) . . ?
C1 N1 Sm1 122.5(10) . . ?
C4 N1 Sm1 118.8(11) . . ?
C9 N2 C5 117.4(13) . . ?
C9 N2 Sm1 120.0(11) . . ?
C5 N2 Sm1 120.0(9) . . ?
C3 N3 C2 114(2) . . ?
C23 O1 Sm1 132.2(9) . . ?
C25 O2 Sm1 137.2(11) . . ?
C38 O3 Sm1 129.2(9) . . ?
C40 O4 Sm1 132.3(9) . . ?
C53 O5 Sm1 131.4(10) . . ?
C55 O6 Sm1 129.2(9) . . ?
O4 Sm1 O2 79.0(3) . . ?
O4 Sm1 O6 77.5(4) . . ?
O2 Sm1 O6 76.1(4) . . ?
O4 Sm1 O3 72.3(3) . . ?
O2 Sm1 O3 123.0(5) . . ?
O6 Sm1 O3 139.0(4) . . ?
O4 Sm1 O5 83.3(4) . . ?
O2 Sm1 O5 145.7(4) . . ?
O6 Sm1 O5 71.6(4) . . ?
O3 Sm1 O5 77.8(5) . . ?
O4 Sm1 O1 116.9(4) . . ?
O2 Sm1 O1 70.8(4) . . ?
O6 Sm1 O1 139.6(4) . . ?
O3 Sm1 O1 79.9(5) . . ?
O5 Sm1 O1 143.3(3) . . ?
O4 Sm1 N2 148.7(4) . . ?
O2 Sm1 N2 79.0(4) . . ?
O6 Sm1 N2 75.7(4) . . ?
O3 Sm1 N2 138.9(4) . . ?
O5 Sm1 N2 103.2(4) . . ?
O1 Sm1 N2 75.8(4) . . ?
O4 Sm1 N1 148.8(4) . . ?
O2 Sm1 N1 129.3(5) . . ?
O6 Sm1 N1 118.1(5) . . ?
O3 Sm1 N1 79.7(3) . . ?
O5 Sm1 N1 77.5(5) . . ?
O1 Sm1 N1 70.1(6) . . ?
N2 Sm1 N1 61.0(4) . . ?

_refine_diff_density_max         3.262
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.148


# start Validation Reply Form
_vrf_PLAT342_22                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.02903 Ang.
RESPONSE: Disorder for which no additional modelling is proposed.
;
# end Validation Reply Form

