# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_MOF1
_database_code_depnum_ccdc_archive 'CCDC 1962649'
loop_
_audit_author_name
_audit_author_address
'Sandeep Singh Dhankhar'
;IIT Ropar
India
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT211_MOF1                
;
PROBLEM: ADP of Atom C26       is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT602_MOF1                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The structure contains solvent accessible void.
;
# Added during the CSD deposition process: Sunday 26 April 2020 12:28 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H18 N6 O14 Tb2'
_chemical_formula_sum            'C33 H18 N6 O14 Tb2'
_chemical_formula_weight         1040.37

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.5266(14)
_cell_length_b                   11.5135(18)
_cell_length_c                   11.6248(16)
_cell_angle_alpha                85.994(4)
_cell_angle_beta                 70.409(4)
_cell_angle_gamma                78.478(5)
_cell_volume                     1177.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11322
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.3

_exptl_crystal_description       rectangular
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    3.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Sadabs

_exptl_absorpt_special_details   
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25194
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.588
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             11322
_reflns_number_gt                11007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.976

_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, 2014.3)'
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_reduction        'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, Platon'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+2.2481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.190(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11322
_refine_ls_number_parameters     492
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   0.708
_refine_ls_restrained_S_all      0.708
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.33997(2) 0.77203(2) 0.80810(2) 0.01813(7) Uani 1 1 d . . . . .
Tb2 Tb 0.72923(2) 0.54409(2) 0.62044(2) 0.01618(7) Uani 1 1 d . . . . .
O5 O 0.5977(7) 0.7610(5) 0.6747(5) 0.0249(10) Uani 1 1 d . . . . .
C5 C 0.2727(12) 0.3340(10) 0.7437(11) 0.027(2) Uani 1 1 d . . . . .
O6 O 0.8329(8) 0.7272(5) 0.5747(6) 0.0317(13) Uani 1 1 d . . . . .
O2 O 0.2363(8) 0.5806(6) 0.8670(7) 0.0364(15) Uani 1 1 d . . . . .
N2 N 0.1909(9) 0.4111(7) 0.6727(7) 0.0288(17) Uani 1 1 d . . . . .
O14 O 0.4270(8) 0.9424(6) 0.8724(6) 0.0325(13) Uani 1 1 d . . . . .
O1 O 0.4687(7) 0.5580(5) 0.7264(4) 0.0229(10) Uani 1 1 d . . . . .
C8 C 0.3530(12) 1.1463(9) 0.8131(9) 0.0230(19) Uani 1 1 d . . . . .
O8 O 0.7103(8) 0.5612(7) 0.8258(6) 0.0346(14) Uani 1 1 d . . . . .
C1 C 0.7217(14) 0.3070(11) 0.6106(12) 0.033(3) Uani 1 1 d . . . . .
C6 C 0.4320(15) 0.1893(11) 0.8689(11) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.4858 0.1379 0.9114 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0268(9) 0.8942(9) 0.7375(10) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.0911 0.9407 0.6855 0.047 Uiso 1 1 calc R U . . .
O7 O 0.8523(5) 0.5343(5) 0.3959(4) 0.0339(10) Uani 1 1 d . . . . .
C9 C 0.2461(14) 0.4818(11) 0.5758(11) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.3464 0.4907 0.5393 0.063 Uiso 1 1 calc R U . . .
C10 C -0.0546(11) 0.7711(9) 0.8738(9) 0.0355(18) Uani 1 1 d . . . . .
H10 H -0.0549 0.7149 0.9353 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2728(13) 0.2204(10) 0.7523(10) 0.032(3) Uani 1 1 d . . . . .
H7 H 0.2158 0.1892 0.7154 0.038 Uiso 1 1 calc R U . . .
O12 O 0.6152(6) 0.6234(5) 0.4707(4) 0.0312(11) Uani 1 1 d . . . . .
C2 C 0.3557(12) 0.5154(10) 0.7992(10) 0.025(2) Uani 1 1 d . . . . .
N1 N 0.0652(10) 0.8164(8) 0.8059(8) 0.0369(18) Uani 1 1 d . . . . .
C3 C 0.3588(14) 0.3847(11) 0.7999(10) 0.029(2) Uiso 1 1 d . . . . .
N6 N 0.9941(9) 0.4934(8) 0.6128(7) 0.0336(17) Uani 1 1 d . . . . .
O15 O 0.2879(9) 0.9768(6) 0.7544(7) 0.0369(16) Uani 1 1 d . . . . .
C4 C 0.4364(15) 0.3163(10) 0.8651(11) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.4898 0.3475 0.9055 0.038 Uiso 1 1 calc R U . . .
O10 O 0.7720(9) 0.3421(6) 0.6804(7) 0.0400(17) Uani 1 1 d . . . . .
O4 O 0.3500(8) 0.7648(7) 0.5957(6) 0.0360(15) Uani 1 1 d . . . . .
O9 O 0.4917(6) 0.6810(5) 0.9238(4) 0.0308(11) Uani 1 1 d . . . . .
C12 C 0.6141(6) 0.6131(4) 0.9187(4) 0.0239(9) Uani 1 1 d . . . . .
O11 O 0.6592(9) 0.3714(6) 0.5400(6) 0.0360(16) Uani 1 1 d . . . . .
O3 O 0.1819(6) 0.8170(6) 1.0061(5) 0.0476(13) Uani 1 1 d . . . . .
C16 C 0.7270(6) 0.5787(4) 0.3822(4) 0.0260(9) Uani 1 1 d . . . . .
C17 C 0.7051(6) 0.5816(5) 1.2600(4) 0.0294(10) Uani 1 1 d . . . . .
C13 C 0.6476(6) 0.6016(5) 1.0372(4) 0.0267(9) Uani 1 1 d . . . . .
C15 C 0.7612(6) 0.5135(5) 1.0533(4) 0.0342(11) Uani 1 1 d . . . . .
H15 H 0.8185 0.4607 0.9904 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7902(6) 0.5034(5) 1.1646(4) 0.0332(11) Uani 1 1 d . . . . .
C14 C 0.5612(8) 0.6788(6) 1.1317(6) 0.0427(15) Uani 1 1 d . . . . .
H14 H 0.4833 0.7371 1.1215 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5903(9) 0.6696(6) 1.2420(6) 0.0436(15) Uani 1 1 d . . . . .
H18 H 0.5324 0.7228 1.3045 0.052 Uiso 1 1 calc R U . . .
N3 N -0.1264(8) 0.9031(7) 0.7487(6) 0.0262(15) Uani 1 1 d . . . . .
C24 C 0.7927(11) 0.9736(9) 0.6815(9) 0.0204(19) Uani 1 1 d . . . . .
C22 C 0.6376(12) 1.1257(10) 0.5448(10) 0.023(2) Uani 1 1 d . . . . .
H22 H 0.5867 1.1733 0.4977 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7956(11) 1.1001(7) 0.6778(10) 0.024(2) Uani 1 1 d . . . . .
H21 H 0.8455 1.1311 0.7215 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7190(12) 0.1755(9) 0.6046(10) 0.026(2) Uani 1 1 d . . . . .
C23 C -0.1771(10) 0.8203(8) 0.8390(8) 0.0280(15) Uani 1 1 d . . . . .
H23 H -0.2739 0.8024 0.8691 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3594(12) 1.0154(9) 0.8178(9) 0.0193(18) Uani 1 1 d . . . . .
N4 N 0.9047(6) 0.4046(5) 1.1757(5) 0.0475(13) Uani 1 1 d . . . . .
C33 C 0.8837(10) 0.3200(7) 1.2614(6) 0.0573(19) Uani 1 1 d . . . . .
H33 H 0.7947 0.3194 1.3267 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7191(11) 0.7966(7) 0.6250(9) 0.0182(19) Uani 1 1 d . . . . .
C27 C 0.7159(10) 0.9285(7) 0.6212(9) 0.0160(17) Uani 1 1 d . . . . .
C30 C 1.0073(12) 0.2379(8) 1.2400(7) 0.081(3) Uani 1 1 d . . . . .
H30 H 1.0213 0.1682 1.2836 0.097 Uiso 1 1 calc R U . . .
C28 C 0.6346(12) 1.0099(9) 0.5565(10) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.5757 0.9802 0.5203 0.031 Uiso 1 1 calc R U . . .
N5 N 1.1132(14) 0.2786(12) 1.1369(10) 0.130(5) Uani 1 1 d . . . . .
C34 C 1.0449(12) 0.3687(11) 1.0968(7) 0.100(5) Uani 1 1 d . . . . .
H34 H 1.0858 0.4055 1.0226 0.120 Uiso 1 1 calc R U . . .
C35 C 0.0463(11) 0.4185(8) 0.6929(8) 0.032(2) Uani 1 1 d . . . . .
H35 H -0.0149 0.3774 0.7549 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1282(15) 0.5351(13) 0.5444(12) 0.063(4) Uani 1 1 d . . . . .
H36 H 0.1327 0.5932 0.4842 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.316(5) . ?
Tb1 O9 2.345(5) . ?
Tb1 O15 2.394(7) . ?
Tb1 O5 2.408(6) . ?
Tb1 O4 2.446(6) . ?
Tb1 O14 2.523(7) . ?
Tb1 O2 2.551(7) . ?
Tb1 N1 2.574(8) . ?
Tb1 O1 2.611(6) . ?
Tb1 C25 2.857(10) . ?
Tb1 C2 2.936(11) . ?
Tb2 O8 2.352(6) . ?
Tb2 O1 2.350(6) . ?
Tb2 O10 2.376(7) . ?
Tb2 O12 2.386(5) . ?
Tb2 N6 2.446(8) . ?
Tb2 O6 2.455(6) . ?
Tb2 O7 2.478(4) . ?
Tb2 O11 2.545(7) . ?
Tb2 O5 2.577(6) . ?
Tb2 C1 2.756(12) . ?
Tb2 C16 2.778(4) . ?
Tb2 C26 2.893(8) . ?
O5 C26 1.244(11) . ?
C5 C7 1.305(16) . ?
C5 N2 1.459(12) . ?
C5 C3 1.429(16) . ?
O6 C26 1.204(12) . ?
O2 C2 1.273(12) . ?
N2 C35 1.303(12) . ?
N2 C9 1.362(13) . ?
O14 C25 1.229(12) . ?
O1 C2 1.288(12) . ?
C8 C6 1.323(17) 1_565 ?
C8 C7 1.352(14) 1_565 ?
C8 C25 1.494(14) . ?
O8 C12 1.253(8) . ?
C1 O10 1.197(15) . ?
C1 O11 1.282(15) . ?
C1 C20 1.526(16) . ?
C6 C8 1.323(17) 1_545 ?
C6 C4 1.469(17) . ?
C6 H6 0.9300 . ?
C11 N1 1.238(13) . ?
C11 N3 1.404(10) . ?
C11 H11 0.9300 . ?
O7 C16 1.259(7) . ?
C9 C36 1.319(18) . ?
C9 H9 0.9300 . ?
C10 N1 1.332(13) . ?
C10 C23 1.366(13) . ?
C10 H10 0.9300 . ?
C7 C8 1.352(14) 1_545 ?
C7 H7 0.9300 . ?
O12 C16 1.256(7) . ?
C2 C3 1.499(16) . ?
C3 C4 1.342(15) . ?
N6 C35 1.373(10) 1_655 ?
N6 C36 1.417(14) 1_655 ?
O15 C25 1.307(11) . ?
C4 H4 0.9300 . ?
O9 C12 1.253(7) . ?
C12 C13 1.506(6) . ?
C16 C17 1.500(6) 1_554 ?
C17 C19 1.394(7) . ?
C17 C18 1.395(8) . ?
C17 C16 1.500(6) 1_556 ?
C13 C14 1.382(8) . ?
C13 C15 1.381(7) . ?
C15 C19 1.403(7) . ?
C15 H15 0.9300 . ?
C19 N4 1.442(7) . ?
C14 C18 1.394(8) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
N3 C23 1.395(11) . ?
N3 C24 1.388(12) 1_455 ?
C24 C27 1.358(14) . ?
C24 N3 1.388(12) 1_655 ?
C24 C21 1.460(13) . ?
C22 C28 1.336(15) . ?
C22 C20 1.417(14) 1_565 ?
C22 H22 0.9300 . ?
C21 C20 1.439(13) 1_565 ?
C21 H21 0.9300 . ?
C20 C21 1.439(13) 1_545 ?
C20 C22 1.417(14) 1_545 ?
C23 H23 0.9300 . ?
N4 C33 1.338(9) . ?
N4 C34 1.344(10) . ?
C33 C30 1.317(10) . ?
C33 H33 0.9300 . ?
C26 C27 1.511(11) . ?
C27 C28 1.430(12) . ?
C30 N5 1.404(16) . ?
C30 H30 0.9300 . ?
C28 H28 0.9300 . ?
N5 C34 1.259(13) . ?
C34 H34 0.9300 . ?
C35 N6 1.373(10) 1_455 ?
C35 H35 0.9300 . ?
C36 N6 1.417(14) 1_455 ?
C36 H36 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
O3 Tb1 O9 77.69(19) . . ?
O3 Tb1 O15 89.4(2) . . ?
O9 Tb1 O15 128.6(2) . . ?
O3 Tb1 O5 142.74(19) . . ?
O9 Tb1 O5 74.56(18) . . ?
O15 Tb1 O5 88.9(2) . . ?
O3 Tb1 O4 144.6(2) . . ?
O9 Tb1 O4 135.9(2) . . ?
O15 Tb1 O4 76.8(2) . . ?
O5 Tb1 O4 70.3(2) . . ?
O3 Tb1 O14 74.2(2) . . ?
O9 Tb1 O14 76.2(2) . . ?
O15 Tb1 O14 52.4(2) . . ?
O5 Tb1 O14 75.4(2) . . ?
O4 Tb1 O14 118.2(2) . . ?
O3 Tb1 O2 79.8(2) . . ?
O9 Tb1 O2 80.4(2) . . ?
O15 Tb1 O2 146.3(2) . . ?
O5 Tb1 O2 118.7(2) . . ?
O4 Tb1 O2 93.8(3) . . ?
O14 Tb1 O2 148.0(2) . . ?
O3 Tb1 N1 72.5(3) . . ?
O9 Tb1 N1 142.7(2) . . ?
O15 Tb1 N1 73.4(3) . . ?
O5 Tb1 N1 141.5(2) . . ?
O4 Tb1 N1 72.4(3) . . ?
O14 Tb1 N1 115.3(3) . . ?
O2 Tb1 N1 72.9(3) . . ?
O3 Tb1 O1 124.74(19) . . ?
O9 Tb1 O1 70.53(17) . . ?
O15 Tb1 O1 145.5(2) . . ?
O5 Tb1 O1 67.42(15) . . ?
O4 Tb1 O1 71.9(2) . . ?
O14 Tb1 O1 135.1(2) . . ?
O2 Tb1 O1 51.57(19) . . ?
N1 Tb1 O1 109.5(3) . . ?
O3 Tb1 C25 80.0(3) . . ?
O9 Tb1 C25 101.7(2) . . ?
O15 Tb1 C25 27.0(2) . . ?
O5 Tb1 C25 81.8(3) . . ?
O4 Tb1 C25 98.9(3) . . ?
O14 Tb1 C25 25.4(2) . . ?
O2 Tb1 C25 158.8(2) . . ?
N1 Tb1 C25 94.7(3) . . ?
O1 Tb1 C25 149.2(2) . . ?
O3 Tb1 C2 101.9(3) . . ?
O9 Tb1 C2 72.8(2) . . ?
O15 Tb1 C2 158.0(3) . . ?
O5 Tb1 C2 93.2(2) . . ?
O4 Tb1 C2 83.3(3) . . ?
O14 Tb1 C2 148.8(2) . . ?
O2 Tb1 C2 25.6(3) . . ?
N1 Tb1 C2 91.9(3) . . ?
O1 Tb1 C2 26.0(2) . . ?
C25 Tb1 C2 173.4(3) . . ?
O8 Tb2 O1 76.4(2) . . ?
O8 Tb2 O10 78.3(3) . . ?
O1 Tb2 O10 89.6(2) . . ?
O8 Tb2 O12 143.2(2) . . ?
O1 Tb2 O12 76.91(17) . . ?
O10 Tb2 O12 126.4(2) . . ?
O8 Tb2 N6 77.3(3) . . ?
O1 Tb2 N6 151.1(2) . . ?
O10 Tb2 N6 73.3(3) . . ?
O12 Tb2 N6 132.0(2) . . ?
O8 Tb2 O6 89.0(3) . . ?
O1 Tb2 O6 118.5(2) . . ?
O10 Tb2 O6 145.6(2) . . ?
O12 Tb2 O6 81.9(2) . . ?
N6 Tb2 O6 72.7(2) . . ?
O8 Tb2 O7 157.2(2) . . ?
O1 Tb2 O7 126.13(16) . . ?
O10 Tb2 O7 102.7(2) . . ?
O12 Tb2 O7 53.46(15) . . ?
N6 Tb2 O7 81.2(2) . . ?
O6 Tb2 O7 77.4(2) . . ?
O8 Tb2 O11 123.2(2) . . ?
O1 Tb2 O11 75.8(2) . . ?
O10 Tb2 O11 53.2(2) . . ?
O12 Tb2 O11 73.2(2) . . ?
N6 Tb2 O11 109.6(3) . . ?
O6 Tb2 O11 147.7(2) . . ?
O7 Tb2 O11 71.34(19) . . ?
O8 Tb2 O5 76.0(2) . . ?
O1 Tb2 O5 68.82(16) . . ?
O10 Tb2 O5 149.6(2) . . ?
O12 Tb2 O5 70.91(18) . . ?
N6 Tb2 O5 115.8(2) . . ?
O6 Tb2 O5 49.7(2) . . ?
O7 Tb2 O5 107.30(16) . . ?
O11 Tb2 O5 133.9(2) . . ?
O8 Tb2 C1 100.7(3) . . ?
O1 Tb2 C1 83.1(3) . . ?
O10 Tb2 C1 25.6(3) . . ?
O12 Tb2 C1 100.8(3) . . ?
N6 Tb2 C1 90.1(3) . . ?
O6 Tb2 C1 158.0(3) . . ?
O7 Tb2 C1 86.6(3) . . ?
O11 Tb2 C1 27.6(3) . . ?
O5 Tb2 C1 151.8(3) . . ?
O8 Tb2 C16 167.0(2) . . ?
O1 Tb2 C16 100.54(16) . . ?
O10 Tb2 C16 114.5(2) . . ?
O12 Tb2 C16 26.81(15) . . ?
N6 Tb2 C16 107.7(2) . . ?
O6 Tb2 C16 81.4(2) . . ?
O7 Tb2 C16 26.95(15) . . ?
O11 Tb2 C16 67.09(17) . . ?
O5 Tb2 C16 91.13(15) . . ?
C1 Tb2 C16 91.3(3) . . ?
O8 Tb2 C26 81.4(3) . . ?
O1 Tb2 C26 94.3(2) . . ?
O10 Tb2 C26 157.8(3) . . ?
O12 Tb2 C26 75.7(2) . . ?
N6 Tb2 C26 93.6(3) . . ?
O6 Tb2 C26 24.3(3) . . ?
O7 Tb2 C26 92.6(2) . . ?
O11 Tb2 C26 148.7(2) . . ?
O5 Tb2 C26 25.5(2) . . ?
C1 Tb2 C26 176.0(4) . . ?
C16 Tb2 C26 86.3(2) . . ?
C26 O5 Tb1 156.1(6) . . ?
C26 O5 Tb2 91.6(5) . . ?
Tb1 O5 Tb2 111.0(2) . . ?
C7 C5 N2 121.2(9) . . ?
C7 C5 C3 120.2(10) . . ?
N2 C5 C3 118.6(10) . . ?
C26 O6 Tb2 98.7(6) . . ?
C2 O2 Tb1 94.3(6) . . ?
C35 N2 C9 108.6(8) . . ?
C35 N2 C5 122.7(8) . . ?
C9 N2 C5 128.6(9) . . ?
C25 O14 Tb1 92.7(6) . . ?
C2 O1 Tb2 151.7(6) . . ?
C2 O1 Tb1 91.2(6) . . ?
Tb2 O1 Tb1 111.7(2) . . ?
C6 C8 C7 119.8(10) 1_565 1_565 ?
C6 C8 C25 117.9(9) 1_565 . ?
C7 C8 C25 122.3(10) 1_565 . ?
C12 O8 Tb2 136.0(5) . . ?
O10 C1 O11 126.1(11) . . ?
O10 C1 C20 120.7(11) . . ?
O11 C1 C20 113.1(10) . . ?
O10 C1 Tb2 59.2(6) . . ?
O11 C1 Tb2 67.0(6) . . ?
C20 C1 Tb2 179.5(9) . . ?
C8 C6 C4 121.4(10) 1_545 . ?
C8 C6 H6 119.3 1_545 . ?
C4 C6 H6 119.3 . . ?
N1 C11 N3 111.2(9) . . ?
N1 C11 H11 124.4 . . ?
N3 C11 H11 124.4 . . ?
C16 O7 Tb2 89.9(3) . . ?
N2 C9 C36 105.9(11) . . ?
N2 C9 H9 127.0 . . ?
C36 C9 H9 127.0 . . ?
N1 C10 C23 109.3(8) . . ?
N1 C10 H10 125.4 . . ?
C23 C10 H10 125.4 . . ?
C5 C7 C8 122.3(10) . 1_545 ?
C5 C7 H7 118.8 . . ?
C8 C7 H7 118.8 1_545 . ?
C16 O12 Tb2 94.3(3) . . ?
O2 C2 O1 122.7(10) . . ?
O2 C2 C3 117.7(10) . . ?
O1 C2 C3 119.5(9) . . ?
O2 C2 Tb1 60.1(5) . . ?
O1 C2 Tb1 62.8(5) . . ?
C3 C2 Tb1 177.6(8) . . ?
C11 N1 C10 109.8(8) . . ?
C11 N1 Tb1 120.2(7) . . ?
C10 N1 Tb1 130.0(6) . . ?
C4 C3 C5 120.2(11) . . ?
C4 C3 C2 117.0(10) . . ?
C5 C3 C2 122.5(10) . . ?
C35 N6 C36 100.2(8) 1_655 1_655 ?
C35 N6 Tb2 125.0(6) 1_655 . ?
C36 N6 Tb2 134.4(6) 1_655 . ?
C25 O15 Tb1 96.7(6) . . ?
C3 C4 C6 116.0(11) . . ?
C3 C4 H4 122.0 . . ?
C6 C4 H4 122.0 . . ?
C1 O10 Tb2 95.2(7) . . ?
C12 O9 Tb1 144.2(4) . . ?
O9 C12 O8 126.7(5) . . ?
O9 C12 C13 114.1(4) . . ?
O8 C12 C13 119.1(5) . . ?
C1 O11 Tb2 85.3(7) . . ?
O12 C16 O7 121.0(5) . . ?
O12 C16 C17 117.3(5) . 1_554 ?
O7 C16 C17 121.7(4) . 1_554 ?
O12 C16 Tb2 58.9(3) . . ?
O7 C16 Tb2 63.1(3) . . ?
C17 C16 Tb2 169.2(4) 1_554 . ?
C19 C17 C18 118.3(5) . . ?
C19 C17 C16 124.9(5) . 1_556 ?
C18 C17 C16 116.8(5) . 1_556 ?
C14 C13 C15 119.8(4) . . ?
C14 C13 C12 119.5(4) . . ?
C15 C13 C12 120.8(4) . . ?
C13 C15 C19 120.1(4) . . ?
C13 C15 H15 120.0 . . ?
C19 C15 H15 120.0 . . ?
C15 C19 C17 120.7(5) . . ?
C15 C19 N4 116.2(5) . . ?
C17 C19 N4 123.0(4) . . ?
C13 C14 C18 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C18 C14 H14 119.8 . . ?
C14 C18 C17 120.8(5) . . ?
C14 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C23 N3 C24 127.7(8) . 1_455 ?
C23 N3 C11 104.0(8) . . ?
C24 N3 C11 128.2(8) 1_455 . ?
C27 C24 N3 122.5(9) . 1_655 ?
C27 C24 C21 121.2(9) . . ?
N3 C24 C21 116.3(9) 1_655 . ?
C28 C22 C20 119.5(10) . 1_565 ?
C28 C22 H22 120.2 . . ?
C20 C22 H22 120.2 1_565 . ?
C20 C21 C24 118.0(9) 1_565 . ?
C20 C21 H21 121.0 1_565 . ?
C24 C21 H21 121.0 . . ?
C21 C20 C22 119.1(10) 1_545 1_545 ?
C21 C20 C1 114.5(10) 1_545 . ?
C22 C20 C1 126.1(10) 1_545 . ?
C10 C23 N3 105.5(8) . . ?
C10 C23 H23 127.2 . . ?
N3 C23 H23 127.2 . . ?
O14 C25 O15 118.2(9) . . ?
O14 C25 C8 126.4(9) . . ?
O15 C25 C8 115.4(9) . . ?
O14 C25 Tb1 61.9(5) . . ?
O15 C25 Tb1 56.3(5) . . ?
C8 C25 Tb1 171.6(7) . . ?
C33 N4 C34 105.5(7) . . ?
C33 N4 C19 125.4(6) . . ?
C34 N4 C19 128.5(6) . . ?
C30 C33 N4 110.2(8) . . ?
C30 C33 H33 124.9 . . ?
N4 C33 H33 124.9 . . ?
O6 C26 O5 119.9(8) . . ?
O6 C26 C27 121.7(8) . . ?
O5 C26 C27 118.2(8) . . ?
O6 C26 Tb2 57.0(5) . . ?
O5 C26 Tb2 62.9(4) . . ?
C27 C26 Tb2 177.4(7) . . ?
C24 C27 C28 117.6(9) . . ?
C24 C27 C26 119.4(8) . . ?
C28 C27 C26 123.0(9) . . ?
C33 C30 N5 104.9(8) . . ?
C33 C30 H30 127.5 . . ?
N5 C30 H30 127.5 . . ?
C22 C28 C27 124.3(10) . . ?
C22 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C34 N5 C30 107.7(9) . . ?
N5 C34 N4 110.8(10) . . ?
N5 C34 H34 124.6 . . ?
N4 C34 H34 124.6 . . ?
N2 C35 N6 112.8(8) . 1_455 ?
N2 C35 H35 123.6 . . ?
N6 C35 H35 123.6 1_455 . ?
C9 C36 N6 112.1(10) . 1_455 ?
C9 C36 H36 123.9 . . ?
N6 C36 H36 123.9 1_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C5 N2 C35 56.3(16) . . . . ?
C3 C5 N2 C35 -126.3(11) . . . . ?
C7 C5 N2 C9 -121.2(14) . . . . ?
C3 C5 N2 C9 56.2(16) . . . . ?
C35 N2 C9 C36 3.2(14) . . . . ?
C5 N2 C9 C36 -179.1(12) . . . . ?
N2 C5 C7 C8 177.1(10) . . . 1_545 ?
C3 C5 C7 C8 -0.3(19) . . . 1_545 ?
Tb1 O2 C2 O1 -4.9(10) . . . . ?
Tb1 O2 C2 C3 178.9(8) . . . . ?
Tb2 O1 C2 O2 149.9(8) . . . . ?
Tb1 O1 C2 O2 4.8(10) . . . . ?
Tb2 O1 C2 C3 -34.0(18) . . . . ?
Tb1 O1 C2 C3 -179.1(8) . . . . ?
Tb2 O1 C2 Tb1 145.1(12) . . . . ?
N3 C11 N1 C10 -3.9(13) . . . . ?
N3 C11 N1 Tb1 179.0(6) . . . . ?
C23 C10 N1 C11 4.1(13) . . . . ?
C23 C10 N1 Tb1 -179.1(7) . . . . ?
C7 C5 C3 C4 -2.1(18) . . . . ?
N2 C5 C3 C4 -179.5(11) . . . . ?
C7 C5 C3 C2 -176.4(11) . . . . ?
N2 C5 C3 C2 6.3(17) . . . . ?
O2 C2 C3 C4 -102.1(13) . . . . ?
O1 C2 C3 C4 81.6(14) . . . . ?
O2 C2 C3 C5 72.4(15) . . . . ?
O1 C2 C3 C5 -103.9(12) . . . . ?
C5 C3 C4 C6 2.8(17) . . . . ?
C2 C3 C4 C6 177.3(11) . . . . ?
C8 C6 C4 C3 -1.4(18) 1_545 . . . ?
O11 C1 O10 Tb2 -4.4(13) . . . . ?
C20 C1 O10 Tb2 179.5(10) . . . . ?
Tb1 O9 C12 O8 -1.9(12) . . . . ?
Tb1 O9 C12 C13 174.1(5) . . . . ?
Tb2 O8 C12 O9 -3.7(12) . . . . ?
Tb2 O8 C12 C13 -179.5(5) . . . . ?
O10 C1 O11 Tb2 4.1(12) . . . . ?
C20 C1 O11 Tb2 -179.5(9) . . . . ?
Tb2 O12 C16 O7 -12.2(6) . . . . ?
Tb2 O12 C16 C17 168.4(4) . . . 1_554 ?
Tb2 O7 C16 O12 11.7(6) . . . . ?
Tb2 O7 C16 C17 -168.9(4) . . . 1_554 ?
O9 C12 C13 C14 -11.4(8) . . . . ?
O8 C12 C13 C14 165.0(7) . . . . ?
O9 C12 C13 C15 167.1(6) . . . . ?
O8 C12 C13 C15 -16.5(8) . . . . ?
C14 C13 C15 C19 -1.0(9) . . . . ?
C12 C13 C15 C19 -179.5(5) . . . . ?
C13 C15 C19 C17 0.1(9) . . . . ?
C13 C15 C19 N4 176.5(6) . . . . ?
C18 C17 C19 C15 0.3(9) . . . . ?
C16 C17 C19 C15 -179.9(6) 1_556 . . . ?
C18 C17 C19 N4 -175.8(6) . . . . ?
C16 C17 C19 N4 4.0(9) 1_556 . . . ?
C15 C13 C14 C18 1.4(11) . . . . ?
C12 C13 C14 C18 179.9(7) . . . . ?
C13 C14 C18 C17 -1.0(14) . . . . ?
C19 C17 C18 C14 0.2(12) . . . . ?
C16 C17 C18 C14 -179.7(7) 1_556 . . . ?
N1 C11 N3 C23 2.1(12) . . . . ?
N1 C11 N3 C24 -175.1(10) . . . 1_455 ?
C27 C24 C21 C20 -2.2(14) . . . 1_565 ?
N3 C24 C21 C20 177.2(9) 1_655 . . 1_565 ?
O10 C1 C20 C21 -6.6(17) . . . 1_545 ?
O11 C1 C20 C21 176.8(9) . . . 1_545 ?
O10 C1 C20 C22 166.9(11) . . . 1_545 ?
O11 C1 C20 C22 -9.7(17) . . . 1_545 ?
N1 C10 C23 N3 -2.7(12) . . . . ?
C24 N3 C23 C10 177.6(9) 1_455 . . . ?
C11 N3 C23 C10 0.4(11) . . . . ?
Tb1 O14 C25 O15 -2.8(10) . . . . ?
Tb1 O14 C25 C8 179.0(10) . . . . ?
Tb1 O15 C25 O14 3.0(10) . . . . ?
Tb1 O15 C25 C8 -178.6(8) . . . . ?
C6 C8 C25 O14 2.7(17) 1_565 . . . ?
C7 C8 C25 O14 -178.6(11) 1_565 . . . ?
C6 C8 C25 O15 -175.5(10) 1_565 . . . ?
C7 C8 C25 O15 3.1(16) 1_565 . . . ?
C15 C19 N4 C33 -122.0(7) . . . . ?
C17 C19 N4 C33 54.3(10) . . . . ?
C15 C19 N4 C34 48.5(12) . . . . ?
C17 C19 N4 C34 -135.2(10) . . . . ?
C34 N4 C33 C30 2.7(12) . . . . ?
C19 N4 C33 C30 174.9(8) . . . . ?
Tb2 O6 C26 O5 -2.4(10) . . . . ?
Tb2 O6 C26 C27 -177.3(8) . . . . ?
Tb1 O5 C26 O6 163.3(9) . . . . ?
Tb2 O5 C26 O6 2.3(9) . . . . ?
Tb1 O5 C26 C27 -21.7(19) . . . . ?
Tb2 O5 C26 C27 177.4(8) . . . . ?
Tb1 O5 C26 Tb2 161.0(14) . . . . ?
N3 C24 C27 C28 179.0(9) 1_655 . . . ?
C21 C24 C27 C28 -1.6(13) . . . . ?
N3 C24 C27 C26 -0.8(14) 1_655 . . . ?
C21 C24 C27 C26 178.5(9) . . . . ?
O6 C26 C27 C24 -68.8(13) . . . . ?
O5 C26 C27 C24 116.2(10) . . . . ?
O6 C26 C27 C28 111.3(11) . . . . ?
O5 C26 C27 C28 -63.7(13) . . . . ?
N4 C33 C30 N5 2.8(13) . . . . ?
C20 C22 C28 C27 -3.6(17) 1_565 . . . ?
C24 C27 C28 C22 4.7(15) . . . . ?
C26 C27 C28 C22 -175.4(11) . . . . ?
C33 C30 N5 C34 -7.7(16) . . . . ?
C30 N5 C34 N4 9.7(17) . . . . ?
C33 N4 C34 N5 -7.9(15) . . . . ?
C19 N4 C34 N5 -179.9(11) . . . . ?
C9 N2 C35 N6 -0.1(12) . . . 1_455 ?
C5 N2 C35 N6 -178.0(9) . . . 1_455 ?
N2 C9 C36 N6 -5.1(17) . . . 1_455 ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -0.402
_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_MOF2
_database_code_depnum_ccdc_archive 'CCDC 1962650'
loop_
_audit_author_name
_audit_author_address
'Sandeep Singh Dhankhar'
;IIT Ropar
India
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_MOF2                
;
PROBLEM: Atom C17             has ADP max/min Ratio .....        5.3 oblate
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT213_MOF2_2              
;
PROBLEM: Atom C18             has ADP max/min Ratio .....        5.6 prolat
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT602_MOF2                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The structure contains solvent accessible void.
;
# Added during the CSD deposition process: Sunday 26 April 2020 12:33 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H18 N6 O14 Sm2'
_chemical_formula_sum            'C33 H18 N6 O14 Sm2'
_chemical_formula_weight         1023.23

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.6157(3)
_cell_length_b                   11.5773(3)
_cell_length_c                   11.7190(3)
_cell_angle_alpha                85.8910(10)
_cell_angle_beta                 69.8010(10)
_cell_angle_gamma                78.7320(10)
_cell_volume                     1200.76(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11730
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3

_exptl_crystal_description       rectangular
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.479
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Sadabs

_exptl_absorpt_special_details   
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23868
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11730
_reflns_number_gt                11278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_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, 2014.3)'
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, Platon'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+2.6573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.375(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11730
_refine_ls_number_parameters     497
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   0.596
_refine_ls_restrained_S_all      0.596
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm2 Sm 0.76346(2) 0.14821(2) 0.99393(2) 0.01812(7) Uani 1 1 d . . . . .
Sm1 Sm 0.37315(2) 0.37904(2) 1.18203(2) 0.02037(8) Uani 1 1 d . . . . .
O5 O 0.3909(8) 0.3716(7) 0.9653(5) 0.0392(16) Uani 1 1 d . . . . .
O3 O 0.5031(7) 0.1639(5) 1.1033(5) 0.0291(12) Uani 1 1 d . . . . .
C9 C 0.7505(15) -0.2252(10) 0.9804(12) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.6723(15) -0.3834(11) 0.9340(12) 0.033(3) Uani 1 1 d . . . . .
H7 H 0.6152 -0.4117 0.8961 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7534(15) -0.0898(10) 0.9893(12) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.6381(7) 0.3665(5) 1.0471(5) 0.0286(12) Uani 1 1 d . . . . .
O2 O 0.6956(9) -0.0245(6) 0.9167(6) 0.0395(17) Uani 1 1 d . . . . .
C15 C 0.3068(13) -0.1745(11) 1.1247(12) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.2556 -0.2031 1.0816 0.042 Uiso 1 1 calc R U . . .
O1 O 0.8028(9) -0.0572(5) 1.0566(7) 0.0377(15) Uani 1 1 d . . . . .
C1 C 0.0552(12) 0.5012(8) 1.1110(11) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.1177 0.5492 1.0595 0.056 Uiso 1 1 calc R U . . .
C13 C 1.1530(15) 0.1456(14) 0.9279(13) 0.071(4) Uani 1 1 d . . . . .
H13 H 1.1518 0.2076 0.8729 0.085 Uiso 1 1 calc R U . . .
O9 O 0.7458(9) 0.1662(6) 1.2007(6) 0.0402(16) Uani 1 1 d . . . . .
O7 O 0.2101(6) 0.4277(5) 1.3825(5) 0.0532(13) Uani 1 1 d . . . . .
N1 N 0.0988(10) 0.4201(8) 1.1801(9) 0.0398(19) Uani 1 1 d . . . . .
O6 O 0.4540(8) 0.5541(6) 1.2445(6) 0.0361(15) Uani 1 1 d . . . . .
C8 C 0.6726(14) -0.2701(12) 0.9246(12) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.6201 -0.2219 0.8804 0.055 Uiso 1 1 calc R U . . .
N2 N -0.0908(8) 0.5086(6) 1.1216(6) 0.0258(14) Uani 1 1 d . . . . .
N4 N 1.2234(11) 0.0210(7) 1.0483(8) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.3807(15) 0.1234(10) 1.1784(11) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.3071(14) -0.0594(11) 1.1245(12) 0.035(3) Uani 1 1 d . . . . .
C12 C 1.2783(17) 0.0970(13) 0.9552(13) 0.074(4) Uani 1 1 d . . . . .
H12 H 1.3760 0.1114 0.9200 0.088 Uiso 1 1 calc R U . . .
C4 C 0.8320(11) 0.5768(8) 1.0611(8) 0.0191(18) Uani 1 1 d . . . . .
C5 C 0.7520(10) 0.5296(9) 0.9975(9) 0.0178(19) Uani 1 1 d . . . . .
C16 C 0.3870(14) -0.0122(9) 1.1782(12) 0.035(3) Uani 1 1 d . . . . .
N3 N 1.0301(9) 0.0971(8) 0.9864(8) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.5210(8) 0.2879(5) 1.3009(5) 0.0386(13) Uani 1 1 d . . . . .
C27 C 0.6445(6) 0.2204(4) 1.2954(4) 0.0271(9) Uani 1 1 d . . . . .
C3 C -0.1425(10) 0.4271(7) 1.2109(8) 0.0307(16) Uani 1 1 d . . . . .
H3 H -0.2396 0.4105 1.2398 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7517(10) 0.4039(7) 0.9992(8) 0.0169(19) Uani 1 1 d . . . . .
C2 C -0.0284(11) 0.3766(8) 1.2483(9) 0.041(2) Uani 1 1 d . . . . .
H2 H -0.0339 0.3210 1.3103 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3796(12) -0.2487(10) 1.1862(10) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.4604(11) -0.2016(7) 1.2471(9) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.5123 -0.2519 1.2904 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4637(15) -0.0761(10) 1.2432(12) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.5153 -0.0434 1.2829 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0769(10) 0.0254(9) 1.0668(8) 0.037(2) Uani 1 1 d . . . . .
H11 H 1.0150 -0.0160 1.1278 0.044 Uiso 1 1 calc R U . . .
O10 O 0.8694(8) 0.3317(5) 0.9444(7) 0.0374(15) Uani 1 1 d . . . . .
O11 O 0.2665(8) 0.1842(6) 1.2417(7) 0.0400(16) Uani 1 1 d . . . . .
C23 C 0.6776(6) 0.2073(5) 1.4125(5) 0.0309(10) Uani 1 1 d . . . . .
C24 C 0.7904(7) 0.1200(5) 1.4276(5) 0.0372(12) Uani 1 1 d . . . . .
H24 H 0.8485 0.0687 1.3641 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5887(9) 0.2841(6) 1.5096(6) 0.0443(16) Uani 1 1 d . . . . .
H22 H 0.5097 0.3410 1.5015 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8178(7) 0.1083(5) 1.5383(5) 0.0356(12) Uani 1 1 d . . . . .
C26 C 0.6200(10) 0.2741(6) 1.6164(6) 0.0474(17) Uani 1 1 d . . . . .
H26 H 0.5640 0.3270 1.6789 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7345(7) 0.1860(5) 1.6334(5) 0.0334(11) Uani 1 1 d . . . . .
C29 C 0.8338(13) -0.2992(9) 1.0522(11) 0.029(3) Uani 1 1 d . . . . .
H29 H 0.8863 -0.2662 1.0909 0.035 Uiso 1 1 calc R U . . .
N5 N 0.9302(7) 0.0102(6) 1.5491(5) 0.0511(14) Uani 1 1 d . . . . .
C30 C 0.9058(10) -0.0738(7) 1.6347(7) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.8174 -0.0745 1.7004 0.074 Uiso 1 1 calc R U . . .
C31 C 1.0672(16) -0.0274(15) 1.4699(9) 0.144(8) Uani 1 1 d . . . . .
H31 H 1.1068 0.0070 1.3942 0.172 Uiso 1 1 calc R U . . .
N6 N 1.0294(15) -0.1558(10) 1.6097(9) 0.133(6) Uani 1 1 d . . . . .
C32 C 1.1349(16) -0.1133(15) 1.5093(11) 0.148(8) Uani 1 1 d . . . . .
H32 H 1.2374 -0.1442 1.4779 0.178 Uiso 1 1 calc R U . . .
C34 C 0.7567(6) 0.1826(5) 0.7556(5) 0.0298(10) Uani 1 1 d . . . . .
O14 O 0.6431(8) 0.2239(5) 0.8455(5) 0.0375(13) Uani 1 1 d . . . . .
O12 O 0.8831(5) 0.1402(4) 0.7659(4) 0.0373(10) Uani 1 1 d . . . . .
C33 C 0.3862(14) 0.6273(10) 1.1915(11) 0.027(2) Uani 1 1 d . . . . .
O15 O 0.3154(9) 0.5850(6) 1.1270(7) 0.0432(17) 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
Sm2 O3 2.363(6) . ?
Sm2 O9 2.391(6) . ?
Sm2 O14 2.431(6) . ?
Sm2 O1 2.434(6) . ?
Sm2 O10 2.479(6) . ?
Sm2 N3 2.488(8) . ?
Sm2 O12 2.519(4) . ?
Sm2 O2 2.534(7) . ?
Sm2 O4 2.597(6) . ?
Sm2 C10 2.781(11) . ?
Sm2 C34 2.813(5) . ?
Sm2 C6 2.945(8) . ?
Sm1 O7 2.366(5) . ?
Sm1 O8 2.376(6) . ?
Sm1 O15 2.433(7) . ?
Sm1 O4 2.474(6) . ?
Sm1 O5 2.492(6) . ?
Sm1 O6 2.544(6) . ?
Sm1 N1 2.595(8) . ?
Sm1 O11 2.609(7) . ?
Sm1 O3 2.633(6) . ?
Sm1 C33 2.913(11) . ?
Sm1 C20 2.950(12) . ?
O3 C20 1.349(14) . ?
C9 C8 1.341(19) . ?
C9 C29 1.475(17) . ?
C9 C10 1.585(16) . ?
C7 C8 1.308(18) . ?
C7 C5 1.463(14) 1_545 ?
C7 H7 0.9300 . ?
C10 O1 1.167(14) . ?
C10 O2 1.294(14) . ?
O4 C6 1.193(11) . ?
C15 C14 1.334(17) . ?
C15 C19 1.331(16) . ?
C15 H15 0.9300 . ?
C1 N1 1.299(13) . ?
C1 N2 1.352(12) . ?
C1 H1 0.9300 . ?
C13 N3 1.351(15) . ?
C13 C12 1.360(18) . ?
C13 H13 0.9300 . ?
O9 C27 1.300(9) . ?
N1 C2 1.377(12) . ?
O6 C33 1.232(13) . ?
C8 H8 0.9300 . ?
N2 C4 1.315(12) 1_455 ?
N2 C3 1.384(10) . ?
N4 C11 1.340(13) . ?
N4 C12 1.374(14) . ?
N4 C14 1.548(13) 1_655 ?
C20 O11 1.210(15) . ?
C20 C16 1.559(16) . ?
C14 C16 1.353(17) . ?
C14 N4 1.548(13) 1_455 ?
C12 H12 0.9300 . ?
C4 N2 1.315(12) 1_655 ?
C4 C5 1.437(12) . ?
C4 C29 1.435(13) 1_565 ?
C5 C7 1.463(14) 1_565 ?
C5 C6 1.454(13) . ?
C16 C17 1.328(17) . ?
N3 C11 1.346(11) . ?
O8 C27 1.271(8) . ?
C27 C23 1.504(6) . ?
C3 C2 1.335(13) . ?
C3 H3 0.9300 . ?
C6 O10 1.264(11) . ?
C2 H2 0.9300 . ?
C19 C18 1.419(14) . ?
C19 C33 1.422(16) 1_545 ?
C18 C17 1.457(13) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C23 C24 1.381(8) . ?
C23 C22 1.411(8) . ?
C24 C25 1.402(7) . ?
C24 H24 0.9300 . ?
C22 C26 1.377(8) . ?
C22 H22 0.9300 . ?
C25 C28 1.392(7) . ?
C25 N5 1.439(8) . ?
C26 C28 1.405(9) . ?
C26 H26 0.9300 . ?
C28 C34 1.517(7) 1_556 ?
C29 C4 1.435(13) 1_545 ?
C29 H29 0.9300 . ?
N5 C31 1.333(12) . ?
N5 C30 1.340(10) . ?
C30 N6 1.326(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.230(15) . ?
C31 H31 0.9300 . ?
N6 C32 1.394(19) . ?
C32 H32 0.9300 . ?
C34 O14 1.267(8) . ?
C34 O12 1.261(7) . ?
C34 C28 1.517(7) 1_554 ?
C33 O15 1.347(13) . ?
C33 C19 1.422(16) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm2 O9 76.3(2) . . ?
O3 Sm2 O14 75.8(2) . . ?
O9 Sm2 O14 143.2(2) . . ?
O3 Sm2 O1 89.4(2) . . ?
O9 Sm2 O1 78.2(2) . . ?
O14 Sm2 O1 124.8(2) . . ?
O3 Sm2 O10 118.2(2) . . ?
O9 Sm2 O10 89.2(3) . . ?
O14 Sm2 O10 83.3(3) . . ?
O1 Sm2 O10 146.2(2) . . ?
O3 Sm2 N3 150.2(2) . . ?
O9 Sm2 N3 76.4(3) . . ?
O14 Sm2 N3 133.9(2) . . ?
O1 Sm2 N3 73.7(2) . . ?
O10 Sm2 N3 72.8(2) . . ?
O3 Sm2 O12 125.55(18) . . ?
O9 Sm2 O12 157.8(2) . . ?
O14 Sm2 O12 53.11(18) . . ?
O1 Sm2 O12 103.7(2) . . ?
O10 Sm2 O12 77.0(2) . . ?
N3 Sm2 O12 82.9(2) . . ?
O3 Sm2 O2 76.9(2) . . ?
O9 Sm2 O2 123.1(2) . . ?
O14 Sm2 O2 72.4(2) . . ?
O1 Sm2 O2 52.4(2) . . ?
O10 Sm2 O2 147.5(2) . . ?
N3 Sm2 O2 109.1(3) . . ?
O12 Sm2 O2 71.27(19) . . ?
O3 Sm2 O4 69.34(18) . . ?
O9 Sm2 O4 75.9(2) . . ?
O14 Sm2 O4 72.03(19) . . ?
O1 Sm2 O4 149.7(2) . . ?
O10 Sm2 O4 48.9(2) . . ?
N3 Sm2 O4 114.6(3) . . ?
O12 Sm2 O4 106.20(16) . . ?
O2 Sm2 O4 135.6(2) . . ?
O3 Sm2 C10 83.3(3) . . ?
O9 Sm2 C10 100.0(3) . . ?
O14 Sm2 C10 100.1(3) . . ?
O1 Sm2 C10 24.7(3) . . ?
O10 Sm2 C10 158.2(3) . . ?
N3 Sm2 C10 90.1(3) . . ?
O12 Sm2 C10 87.8(3) . . ?
O2 Sm2 C10 27.7(3) . . ?
O4 Sm2 C10 152.6(3) . . ?
O3 Sm2 C34 100.03(18) . . ?
O9 Sm2 C34 166.9(2) . . ?
O14 Sm2 C34 26.70(18) . . ?
O1 Sm2 C34 114.55(19) . . ?
O10 Sm2 C34 81.4(2) . . ?
N3 Sm2 C34 109.2(2) . . ?
O12 Sm2 C34 26.63(16) . . ?
O2 Sm2 C34 67.12(18) . . ?
O4 Sm2 C34 90.95(17) . . ?
C10 Sm2 C34 92.0(3) . . ?
O3 Sm2 C6 93.2(2) . . ?
O9 Sm2 C6 81.0(3) . . ?
O14 Sm2 C6 77.0(2) . . ?
O1 Sm2 C6 157.9(2) . . ?
O10 Sm2 C6 25.1(2) . . ?
N3 Sm2 C6 94.0(3) . . ?
O12 Sm2 C6 92.6(2) . . ?
O2 Sm2 C6 149.3(2) . . ?
O4 Sm2 C6 23.8(2) . . ?
C10 Sm2 C6 175.9(4) . . ?
C34 Sm2 C6 86.7(2) . . ?
O7 Sm1 O8 77.6(2) . . ?
O7 Sm1 O15 88.2(3) . . ?
O8 Sm1 O15 130.1(2) . . ?
O7 Sm1 O4 142.3(2) . . ?
O8 Sm1 O4 74.6(2) . . ?
O15 Sm1 O4 90.6(2) . . ?
O7 Sm1 O5 145.2(2) . . ?
O8 Sm1 O5 135.8(2) . . ?
O15 Sm1 O5 76.2(2) . . ?
O4 Sm1 O5 69.8(2) . . ?
O7 Sm1 O6 73.5(2) . . ?
O8 Sm1 O6 77.9(2) . . ?
O15 Sm1 O6 52.3(2) . . ?
O4 Sm1 O6 76.2(2) . . ?
O5 Sm1 O6 116.8(2) . . ?
O7 Sm1 N1 72.3(3) . . ?
O8 Sm1 N1 141.7(2) . . ?
O15 Sm1 N1 72.5(2) . . ?
O4 Sm1 N1 142.3(3) . . ?
O5 Sm1 N1 73.4(3) . . ?
O6 Sm1 N1 114.4(3) . . ?
O7 Sm1 O11 80.7(2) . . ?
O8 Sm1 O11 80.2(2) . . ?
O15 Sm1 O11 144.6(2) . . ?
O4 Sm1 O11 118.3(2) . . ?
O5 Sm1 O11 94.1(3) . . ?
O6 Sm1 O11 149.1(2) . . ?
N1 Sm1 O11 72.1(3) . . ?
O7 Sm1 O3 125.00(19) . . ?
O8 Sm1 O3 70.00(19) . . ?
O15 Sm1 O3 146.3(2) . . ?
O4 Sm1 O3 67.19(16) . . ?
O5 Sm1 O3 72.5(2) . . ?
O6 Sm1 O3 136.2(2) . . ?
N1 Sm1 O3 109.3(2) . . ?
O11 Sm1 O3 51.34(19) . . ?
O7 Sm1 C33 78.7(3) . . ?
O8 Sm1 C33 102.8(3) . . ?
O15 Sm1 C33 27.4(3) . . ?
O4 Sm1 C33 83.2(3) . . ?
O5 Sm1 C33 98.2(3) . . ?
O6 Sm1 C33 24.9(3) . . ?
N1 Sm1 C33 94.1(3) . . ?
O11 Sm1 C33 158.0(3) . . ?
O3 Sm1 C33 150.3(3) . . ?
O7 Sm1 C20 101.5(3) . . ?
O8 Sm1 C20 73.0(3) . . ?
O15 Sm1 C20 156.7(3) . . ?
O4 Sm1 C20 94.2(3) . . ?
O5 Sm1 C20 84.2(3) . . ?
O6 Sm1 C20 150.8(3) . . ?
N1 Sm1 C20 90.2(3) . . ?
O11 Sm1 C20 24.1(3) . . ?
O3 Sm1 C20 27.2(3) . . ?
C33 Sm1 C20 175.6(4) . . ?
C20 O3 Sm2 153.9(6) . . ?
C20 O3 Sm1 89.6(6) . . ?
Sm2 O3 Sm1 112.6(2) . . ?
C8 C9 C29 122.1(12) . . ?
C8 C9 C10 125.9(12) . . ?
C29 C9 C10 111.8(11) . . ?
C8 C7 C5 127.1(11) . 1_545 ?
C8 C7 H7 116.4 . . ?
C5 C7 H7 116.4 1_545 . ?
O1 C10 O2 126.2(10) . . ?
O1 C10 C9 120.9(11) . . ?
O2 C10 C9 112.9(10) . . ?
O1 C10 Sm2 60.8(6) . . ?
O2 C10 Sm2 65.5(5) . . ?
C9 C10 Sm2 177.5(9) . . ?
C6 O4 Sm1 154.3(5) . . ?
C6 O4 Sm2 94.7(5) . . ?
Sm1 O4 Sm2 110.2(2) . . ?
C10 O2 Sm2 86.8(6) . . ?
C14 C15 C19 120.2(11) . . ?
C14 C15 H15 119.9 . . ?
C19 C15 H15 119.9 . . ?
C10 O1 Sm2 94.5(7) . . ?
N1 C1 N2 112.9(9) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
N3 C13 C12 115.0(11) . . ?
N3 C13 H13 122.5 . . ?
C12 C13 H13 122.5 . . ?
C27 O9 Sm2 134.3(5) . . ?
C1 N1 C2 105.6(8) . . ?
C1 N1 Sm1 121.5(7) . . ?
C2 N1 Sm1 132.8(6) . . ?
C33 O6 Sm1 94.6(6) . . ?
C7 C8 C9 118.4(12) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C4 N2 C3 127.1(8) 1_455 . ?
C4 N2 C1 128.5(8) 1_455 . ?
C3 N2 C1 104.5(8) . . ?
C11 N4 C12 108.8(9) . . ?
C11 N4 C14 122.3(9) . 1_655 ?
C12 N4 C14 128.9(10) . 1_655 ?
O11 C20 O3 125.0(10) . . ?
O11 C20 C16 118.4(11) . . ?
O3 C20 C16 116.5(10) . . ?
O11 C20 Sm1 62.0(6) . . ?
O3 C20 Sm1 63.2(5) . . ?
C16 C20 Sm1 178.7(8) . . ?
C15 C14 C16 123.2(10) . . ?
C15 C14 N4 117.3(10) . 1_455 ?
C16 C14 N4 119.2(10) . 1_455 ?
C13 C12 N4 102.1(12) . . ?
C13 C12 H12 129.0 . . ?
N4 C12 H12 129.0 . . ?
N2 C4 C5 121.7(9) 1_655 . ?
N2 C4 C29 119.6(9) 1_655 1_565 ?
C5 C4 C29 118.6(9) . 1_565 ?
C4 C5 C7 115.1(9) . 1_565 ?
C4 C5 C6 120.9(8) . . ?
C7 C5 C6 123.9(9) 1_565 . ?
C17 C16 C14 122.6(11) . . ?
C17 C16 C20 115.8(11) . . ?
C14 C16 C20 121.4(10) . . ?
C13 N3 C11 101.6(8) . . ?
C13 N3 Sm2 132.8(7) . . ?
C11 N3 Sm2 124.1(6) . . ?
C27 O8 Sm1 143.5(4) . . ?
O9 C27 O8 127.8(5) . . ?
O9 C27 C23 117.3(5) . . ?
O8 C27 C23 114.9(5) . . ?
C2 C3 N2 107.9(8) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
O4 C6 O10 117.8(8) . . ?
O4 C6 C5 120.8(7) . . ?
O10 C6 C5 121.3(8) . . ?
O4 C6 Sm2 61.5(4) . . ?
O10 C6 Sm2 56.4(4) . . ?
C5 C6 Sm2 177.5(6) . . ?
C3 C2 N1 109.0(8) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C15 C19 C18 117.9(10) . . ?
C15 C19 C33 124.3(11) . 1_545 ?
C18 C19 C33 117.7(10) . 1_545 ?
C19 C18 C17 121.4(9) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C16 C17 C18 114.5(11) . . ?
C16 C17 H17 122.7 . . ?
C18 C17 H17 122.7 . . ?
N4 C11 N3 111.9(8) . . ?
N4 C11 H11 124.0 . . ?
N3 C11 H11 124.0 . . ?
C6 O10 Sm2 98.5(6) . . ?
C20 O11 Sm1 93.9(7) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 C27 121.3(5) . . ?
C22 C23 C27 119.0(5) . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C22 C23 119.4(5) . . ?
C26 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C28 C25 C24 120.7(5) . . ?
C28 C25 N5 122.6(5) . . ?
C24 C25 N5 116.6(5) . . ?
C22 C26 C28 121.7(6) . . ?
C22 C26 H26 119.1 . . ?
C28 C26 H26 119.1 . . ?
C25 C28 C26 118.2(5) . . ?
C25 C28 C34 124.9(5) . 1_556 ?
C26 C28 C34 116.9(5) . 1_556 ?
C4 C29 C9 118.6(11) 1_545 . ?
C4 C29 H29 120.7 1_545 . ?
C9 C29 H29 120.7 . . ?
C31 N5 C30 105.7(8) . . ?
C31 N5 C25 128.7(7) . . ?
C30 N5 C25 124.7(6) . . ?
N6 C30 N5 108.2(9) . . ?
N6 C30 H30 125.9 . . ?
N5 C30 H30 125.9 . . ?
C32 C31 N5 111.6(12) . . ?
C32 C31 H31 124.2 . . ?
N5 C31 H31 124.2 . . ?
C30 N6 C32 105.5(10) . . ?
C31 C32 N6 107.3(12) . . ?
C31 C32 H32 126.4 . . ?
N6 C32 H32 126.4 . . ?
O14 C34 O12 122.3(5) . . ?
O14 C34 C28 116.8(5) . 1_554 ?
O12 C34 C28 120.8(5) . 1_554 ?
O14 C34 Sm2 59.6(3) . . ?
O12 C34 Sm2 63.5(3) . . ?
C28 C34 Sm2 170.0(4) 1_554 . ?
C34 O14 Sm2 93.7(4) . . ?
C34 O12 Sm2 89.8(3) . . ?
O6 C33 O15 116.5(9) . . ?
O6 C33 C19 127.3(10) . 1_565 ?
O15 C33 C19 116.1(10) . 1_565 ?
O6 C33 Sm1 60.5(5) . . ?
O15 C33 Sm1 56.1(5) . . ?
C19 C33 Sm1 172.1(8) 1_565 . ?
C33 O15 Sm1 96.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C10 O1 166.7(14) . . . . ?
C29 C9 C10 O1 -7.7(18) . . . . ?
C8 C9 C10 O2 -12.8(19) . . . . ?
C29 C9 C10 O2 172.8(11) . . . . ?
O1 C10 O2 Sm2 2.6(14) . . . . ?
C9 C10 O2 Sm2 -178.0(10) . . . . ?
O2 C10 O1 Sm2 -2.7(14) . . . . ?
C9 C10 O1 Sm2 177.9(11) . . . . ?
N2 C1 N1 C2 -4.8(13) . . . . ?
N2 C1 N1 Sm1 179.3(6) . . . . ?
C5 C7 C8 C9 -2(2) 1_545 . . . ?
C29 C9 C8 C7 -1(2) . . . . ?
C10 C9 C8 C7 -174.5(13) . . . . ?
N1 C1 N2 C4 -176.6(9) . . . 1_455 ?
N1 C1 N2 C3 3.1(12) . . . . ?
Sm2 O3 C20 O11 153.1(9) . . . . ?
Sm1 O3 C20 O11 3.9(12) . . . . ?
Sm2 O3 C20 C16 -29.4(19) . . . . ?
Sm1 O3 C20 C16 -178.6(9) . . . . ?
Sm2 O3 C20 Sm1 149.2(13) . . . . ?
C19 C15 C14 C16 4(2) . . . . ?
C19 C15 C14 N4 178.5(11) . . . 1_455 ?
N3 C13 C12 N4 -7.0(18) . . . . ?
C11 N4 C12 C13 2.2(15) . . . . ?
C14 N4 C12 C13 -177.7(13) 1_655 . . . ?
N2 C4 C5 C7 -179.7(10) 1_655 . . 1_565 ?
C29 C4 C5 C7 -3.2(13) 1_565 . . 1_565 ?
N2 C4 C5 C6 1.0(14) 1_655 . . . ?
C29 C4 C5 C6 177.4(10) 1_565 . . . ?
C15 C14 C16 C17 -5(2) . . . . ?
N4 C14 C16 C17 -178.8(12) 1_455 . . . ?
C15 C14 C16 C20 -178.5(13) . . . . ?
N4 C14 C16 C20 7.6(19) 1_455 . . . ?
O11 C20 C16 C17 -102.4(14) . . . . ?
O3 C20 C16 C17 79.9(14) . . . . ?
O11 C20 C16 C14 71.5(16) . . . . ?
O3 C20 C16 C14 -106.2(13) . . . . ?
C12 C13 N3 C11 8.6(17) . . . . ?
C12 C13 N3 Sm2 174.7(11) . . . . ?
Sm2 O9 C27 O8 -3.7(12) . . . . ?
Sm2 O9 C27 C23 179.1(5) . . . . ?
Sm1 O8 C27 O9 -3.7(13) . . . . ?
Sm1 O8 C27 C23 173.5(6) . . . . ?
C4 N2 C3 C2 179.7(9) 1_455 . . . ?
C1 N2 C3 C2 0.0(10) . . . . ?
Sm1 O4 C6 O10 168.6(9) . . . . ?
Sm2 O4 C6 O10 3.0(10) . . . . ?
Sm1 O4 C6 C5 -15(2) . . . . ?
Sm2 O4 C6 C5 179.1(8) . . . . ?
Sm1 O4 C6 Sm2 165.6(15) . . . . ?
C4 C5 C6 O4 114.4(11) . . . . ?
C7 C5 C6 O4 -64.9(15) 1_565 . . . ?
C4 C5 C6 O10 -69.6(14) . . . . ?
C7 C5 C6 O10 111.1(13) 1_565 . . . ?
N2 C3 C2 N1 -2.9(11) . . . . ?
C1 N1 C2 C3 4.7(12) . . . . ?
Sm1 N1 C2 C3 179.9(7) . . . . ?
C14 C15 C19 C18 -2(2) . . . . ?
C14 C15 C19 C33 -179.8(12) . . . 1_545 ?
C15 C19 C18 C17 0.2(17) . . . . ?
C33 C19 C18 C17 178.1(11) 1_545 . . . ?
C14 C16 C17 C18 2.7(18) . . . . ?
C20 C16 C17 C18 176.6(11) . . . . ?
C19 C18 C17 C16 -0.5(17) . . . . ?
C12 N4 C11 N3 3.0(14) . . . . ?
C14 N4 C11 N3 -177.1(10) 1_655 . . . ?
C13 N3 C11 N4 -6.8(13) . . . . ?
Sm2 N3 C11 N4 -174.5(7) . . . . ?
O4 C6 O10 Sm2 -3.1(10) . . . . ?
C5 C6 O10 Sm2 -179.2(8) . . . . ?
O3 C20 O11 Sm1 -3.9(12) . . . . ?
C16 C20 O11 Sm1 178.6(9) . . . . ?
O9 C27 C23 C24 -15.6(9) . . . . ?
O8 C27 C23 C24 166.8(6) . . . . ?
O9 C27 C23 C22 166.0(7) . . . . ?
O8 C27 C23 C22 -11.5(9) . . . . ?
C22 C23 C24 C25 -0.7(10) . . . . ?
C27 C23 C24 C25 -179.0(6) . . . . ?
C24 C23 C22 C26 2.8(12) . . . . ?
C27 C23 C22 C26 -178.8(8) . . . . ?
C23 C24 C25 C28 -1.6(10) . . . . ?
C23 C24 C25 N5 175.8(6) . . . . ?
C23 C22 C26 C28 -2.7(15) . . . . ?
C24 C25 C28 C26 1.6(10) . . . . ?
N5 C25 C28 C26 -175.6(7) . . . . ?
C24 C25 C28 C34 -178.9(6) . . . 1_556 ?
N5 C25 C28 C34 3.9(10) . . . 1_556 ?
C22 C26 C28 C25 0.5(13) . . . . ?
C22 C26 C28 C34 -179.0(8) . . . 1_556 ?
C8 C9 C29 C4 0.6(19) . . . 1_545 ?
C10 C9 C29 C4 175.3(10) . . . 1_545 ?
C28 C25 N5 C31 -136.7(13) . . . . ?
C24 C25 N5 C31 46.0(15) . . . . ?
C28 C25 N5 C30 55.2(11) . . . . ?
C24 C25 N5 C30 -122.1(8) . . . . ?
C31 N5 C30 N6 3.4(14) . . . . ?
C25 N5 C30 N6 173.8(9) . . . . ?
C30 N5 C31 C32 -11(2) . . . . ?
C25 N5 C31 C32 179.0(14) . . . . ?
N5 C30 N6 C32 4.3(16) . . . . ?
N5 C31 C32 N6 14(2) . . . . ?
C30 N6 C32 C31 -11(2) . . . . ?
O12 C34 O14 Sm2 -10.5(7) . . . . ?
C28 C34 O14 Sm2 169.4(4) 1_554 . . . ?
O14 C34 O12 Sm2 10.1(6) . . . . ?
C28 C34 O12 Sm2 -169.8(5) 1_554 . . . ?
Sm1 O6 C33 O15 -3.0(11) . . . . ?
Sm1 O6 C33 C19 179.9(12) . . . 1_565 ?
O6 C33 O15 Sm1 3.2(11) . . . . ?
C19 C33 O15 Sm1 -179.4(9) 1_565 . . . ?

_refine_diff_density_max         1.470
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_MOF3
_database_code_depnum_ccdc_archive 'CCDC 1962652'
loop_
_audit_author_name
_audit_author_address
'Sandeep Singh Dhankhar'
;IIT Ropar
India
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT211_MOF3                
;
PROBLEM: ADP of Atom C39       is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT213_MOF3                
;
PROBLEM: Atom C4              has ADP max/min Ratio .....        5.8 oblate
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT213_MOF3_2              
;
PROBLEM: Atom C5              has ADP max/min Ratio .....       14.2 oblate
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT213_MOF3_3              
;
PROBLEM: Atom C15             has ADP max/min Ratio .....        6.9 prolat
RESPONSE: The atom shows ADP even collecting at low temperature.
;
_vrf_PLAT602_MOF3                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The structure contains solvent accessible void.
;
# Added during the CSD deposition process: Sunday 26 April 2020 12:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H18 Eu2 N6 O14'
_chemical_formula_sum            'C33 H18 Eu2 N6 O14'
_chemical_formula_weight         1026.45

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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.6328(4)
_cell_length_b                   11.5511(4)
_cell_length_c                   11.6966(4)
_cell_angle_alpha                86.0120(10)
_cell_angle_beta                 69.9480(10)
_cell_angle_gamma                78.6150(10)
_cell_volume                     1198.52(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11215
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.3

_exptl_crystal_description       rectangular
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    2.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Sadabs

_exptl_absorpt_special_details   
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20121
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             11215
_reflns_number_gt                10760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.983

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014.3)'
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, Platon'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+2.0120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.334(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11215
_refine_ls_number_parameters     497
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_restrained_S_all      0.731
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.016

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
Eu2 Eu 0.60667(2) 0.43736(2) 0.09388(2) 0.01855(9) Uani 1 1 d . . . . .
Eu1 Eu 0.99568(2) 0.20654(2) -0.09343(2) 0.02003(9) Uani 1 1 d . . . . .
N1 N 0.3405(12) 0.4832(10) 0.0983(11) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.6780(11) 0.6117(7) 0.1699(7) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.7349(9) 0.2193(6) 0.0372(7) 0.0313(15) Uani 1 1 d . . . . .
O12 O 1.1019(9) 0.4002(7) -0.1530(8) 0.0381(18) Uani 1 1 d . . . . .
C5 C 0.9058(15) 0.6600(9) -0.1539(12) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.8542 0.6271 -0.1937 0.030 Uiso 1 1 calc R U . . .
O1 O 0.7279(10) 0.3594(7) 0.2417(6) 0.0403(17) Uani 1 1 d . . . . .
O14 O 0.9749(10) 0.2136(8) 0.1229(7) 0.042(2) Uani 1 1 d . . . . .
O10 O 1.1579(7) 0.1585(6) -0.2942(6) 0.0526(15) Uani 1 1 d . . . . .
O4 O 0.5026(9) 0.2542(6) 0.1423(8) 0.0368(18) Uani 1 1 d . . . . .
O13 O 0.8676(8) 0.4215(6) -0.0166(6) 0.0274(14) Uani 1 1 d . . . . .
O3 O 0.6227(9) 0.4187(7) -0.1119(7) 0.0363(17) Uani 1 1 d . . . . .
O9 O 1.0497(10) 0.0004(7) -0.0348(8) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.9892(13) 0.4612(9) -0.0909(10) 0.023(3) Uani 1 1 d . . . . .
C13 C 1.3845(13) 0.2083(11) -0.1577(12) 0.047(3) Uani 1 1 d . . . . .
H13 H 1.3842 0.2634 -0.2196 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0946(13) 0.4891(12) 0.1296(12) 0.051(3) Uani 1 1 d . . . . .
H2 H -0.0042 0.4772 0.1628 0.061 Uiso 1 1 calc R U . . .
C1 C 0.2932(12) 0.5596(10) 0.0187(10) 0.033(2) Uani 1 1 d . . . . .
H1 H 0.3552 0.6009 -0.0422 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9108(16) 0.7894(12) -0.1572(13) 0.037(4) Uani 1 1 d . . . . .
H6 H 0.8586 0.8406 -0.1998 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9927(12) -0.1649(11) -0.0971(10) 0.0192(19) Uani 1 1 d . . . . .
C3 C 0.0640(14) 0.6439(13) -0.0314(13) 0.033(3) Uani 1 1 d . . . . .
N2 N 0.1473(11) 0.5671(8) 0.0394(8) 0.034(2) Uani 1 1 d . . . . .
O8 O 0.9180(9) 0.0331(7) -0.1583(7) 0.0367(18) Uani 1 1 d . . . . .
O7 O 0.8529(10) 0.2948(7) -0.2146(6) 0.0377(15) Uani 1 1 d . . . . .
C4 C 0.9832(15) 0.5973(10) -0.0881(12) 0.037(3) Uani 1 1 d . . . . .
N5 N 1.2678(11) 0.1623(9) -0.0911(9) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.6121(7) 0.4020(5) 0.3321(5) 0.0301(11) Uani 1 1 d . . . . .
C14 C 0.9830(16) -0.0414(12) -0.1066(13) 0.031(3) Uani 1 1 d . . . . .
C8 C 1.0654(13) -0.2437(12) -0.0401(13) 0.035(3) Uani 1 1 d . . . . .
H8 H 1.1232 -0.2159 -0.0026 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6354(7) 0.3970(6) 0.4537(5) 0.0345(12) Uani 1 1 d . . . . .
C17 C 0.5512(8) 0.4749(6) 0.5501(5) 0.0390(14) Uani 1 1 d . . . . .
C18 C 0.7507(11) 0.3111(7) 0.4697(7) 0.0481(19) Uani 1 1 d . . . . .
H18 H 0.8095 0.2599 0.4061 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6925(7) 0.3760(5) 0.6749(5) 0.0298(11) Uani 1 1 d . . . . .
C21 C 0.5793(8) 0.4643(6) 0.6597(6) 0.0415(15) Uani 1 1 d . . . . .
H21 H 0.5222 0.5164 0.7229 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7801(10) 0.3003(7) 0.5785(7) 0.0452(17) Uani 1 1 d . . . . .
H19 H 0.8581 0.2426 0.5871 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2069(16) 0.4351(14) 0.1601(13) 0.057(4) Uani 1 1 d . . . . .
H22 H 0.2025 0.3727 0.2152 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6219(13) 0.1820(10) 0.0848(11) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.6191(10) 0.0561(10) 0.0907(9) 0.018(2) Uani 1 1 d . . . . .
C25 C 0.5385(12) 0.0081(11) 0.0315(9) 0.022(3) Uani 1 1 d . . . . .
C26 C 0.7005(17) -0.0344(11) 0.1514(14) 0.035(3) Uani 1 1 d . . . . .
H26 H 0.7620 -0.0077 0.1861 0.042 Uiso 1 1 calc R U . . .
N3 N 0.4377(8) 0.5742(7) 0.5406(6) 0.061(2) Uani 1 1 d . . . . .
C35 C 0.4663(13) 0.6599(9) 0.4545(8) 0.070(3) Uani 1 1 d . . . . .
H35 H 0.5545 0.6595 0.3887 0.084 Uiso 1 1 calc R U . . .
C34 C 0.3049(17) 0.6160(16) 0.6199(10) 0.146(9) Uani 1 1 d . . . . .
H34 H 0.2682 0.5836 0.6970 0.175 Uiso 1 1 calc R U . . .
C37 C 0.5096(15) 0.1625(10) -0.1220(11) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.6047 0.1822 -0.1517 0.050 Uiso 1 1 calc R U . . .
C36 C 1.3114(14) 0.0850(12) -0.0244(13) 0.046(3) Uani 1 1 d . . . . .
H36 H 1.2505 0.0353 0.0255 0.056 Uiso 1 1 calc R U . . .
N4 N 0.4587(9) 0.0806(8) -0.0317(8) 0.0290(18) Uani 1 1 d . . . . .
C40 C 0.6980(13) -0.1424(12) 0.1625(12) 0.029(3) Uani 1 1 d . . . . .
H40 H 0.7494 -0.1899 0.2083 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5361(14) -0.1175(8) 0.0339(11) 0.027(3) Uani 1 1 d . . . . .
H39 H 0.4862 -0.1509 -0.0070 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6224(15) -0.1880(11) 0.1092(12) 0.030(3) Uani 1 1 d . . . . .
N6 N 0.3433(17) 0.7452(12) 0.4825(11) 0.149(7) Uani 1 1 d . . . . .
C43 C 0.2350(17) 0.7001(16) 0.5836(13) 0.139(8) Uani 1 1 d . . . . .
H43 H 0.1323 0.7294 0.6150 0.167 Uiso 1 1 calc R U . . .
O2 O 0.4860(6) 0.4448(5) 0.3214(4) 0.0388(12) Uani 1 1 d . . . . .
C44 C 0.7261(6) 0.3645(5) -0.2080(5) 0.0278(10) Uani 1 1 d . . . . .
O15 O 0.5617(10) 0.6411(6) 0.0361(9) 0.043(2) Uani 1 1 d . . . . .
C45 C 0.6166(14) 0.6757(10) 0.0963(11) 0.022(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
Eu2 O13 2.376(7) . ?
Eu2 O3 2.381(7) . ?
Eu2 O15 2.400(7) . ?
Eu2 O1 2.433(7) . ?
Eu2 O4 2.466(7) . ?
Eu2 N1 2.497(10) . ?
Eu2 O2 2.513(5) . ?
Eu2 O5 2.556(8) . ?
Eu2 O6 2.599(7) . ?
Eu2 C45 2.776(11) . ?
Eu2 C9 2.805(5) . ?
Eu2 C23 2.932(12) . ?
Eu1 O10 2.363(6) . ?
Eu1 O7 2.350(7) . ?
Eu1 O6 2.433(7) . ?
Eu1 O9 2.437(8) . ?
Eu1 O14 2.474(7) . ?
Eu1 O8 2.518(7) . ?
Eu1 N5 2.579(9) . ?
Eu1 O12 2.595(8) . ?
Eu1 O13 2.615(7) . ?
Eu1 C14 2.907(14) . ?
Eu1 C15 2.932(10) . ?
N1 C1 1.369(12) . ?
N1 C22 1.441(16) . ?
O5 C45 1.313(14) . ?
O6 C23 1.191(14) . ?
O12 C15 1.197(15) . ?
C5 C4 1.333(17) . ?
C5 C6 1.503(18) . ?
C5 H5 0.9300 . ?
O1 C9 1.285(10) . ?
O4 C23 1.280(13) . ?
O13 C15 1.339(12) . ?
O3 C44 1.316(10) . ?
O9 C14 1.378(16) . ?
C15 C4 1.564(15) . ?
C13 N5 1.316(16) . ?
C13 C37 1.404(16) 1_655 ?
C13 C36 2.071(18) . ?
C13 H13 0.9300 . ?
C2 C22 1.286(19) . ?
C2 N2 1.366(14) . ?
C2 H2 0.9300 . ?
C1 N2 1.327(14) . ?
C1 H1 0.9300 . ?
C6 C7 1.411(18) 1_565 ?
C6 H6 0.9300 . ?
C7 C8 1.322(17) . ?
C7 C6 1.411(18) 1_545 ?
C7 C14 1.410(18) . ?
C3 C8 1.297(19) 1_465 ?
C3 C4 1.380(18) 1_455 ?
C3 N2 1.479(15) . ?
O8 C14 1.214(16) . ?
O7 C44 1.304(10) . ?
C4 C3 1.380(18) 1_655 ?
N5 C36 1.250(16) . ?
C9 O2 1.263(8) . ?
C9 C16 1.510(8) . ?
C8 C3 1.297(19) 1_645 ?
C8 H8 0.9300 . ?
C16 C18 1.391(9) . ?
C16 C17 1.402(8) . ?
C17 C21 1.391(8) . ?
C17 N3 1.447(9) . ?
C18 C19 1.388(9) . ?
C18 H18 0.9300 . ?
C20 C19 1.393(9) . ?
C20 C21 1.389(8) . ?
C20 C44 1.503(7) 1_556 ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.455(16) . ?
C24 C25 1.407(15) . ?
C24 C26 1.473(16) . ?
C25 N4 1.373(14) . ?
C25 C39 1.454(16) . ?
C26 C40 1.250(19) . ?
C26 H26 0.9300 . ?
N3 C34 1.318(13) . ?
N3 C35 1.360(12) . ?
C35 N6 1.341(13) . ?
C35 H35 0.9300 . ?
C34 C43 1.206(17) . ?
C34 H34 0.9300 . ?
C37 N4 1.393(14) . ?
C37 C13 1.404(16) 1_455 ?
C37 H37 0.9300 . ?
C36 N4 1.383(15) 1_655 ?
C36 H36 0.9300 . ?
N4 C36 1.383(15) 1_455 ?
C40 C41 1.305(18) . ?
C40 H40 0.9300 . ?
C39 C41 1.504(17) . ?
C39 H39 0.9300 . ?
C41 C45 1.606(17) 1_545 ?
N6 C43 1.43(2) . ?
C43 H43 0.9300 . ?
C44 C20 1.503(7) 1_554 ?
O15 C45 1.146(15) . ?
C45 C41 1.606(17) 1_565 ?

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
O13 Eu2 O3 76.4(3) . . ?
O13 Eu2 O15 90.6(3) . . ?
O3 Eu2 O15 79.1(3) . . ?
O13 Eu2 O1 75.9(3) . . ?
O3 Eu2 O1 142.8(3) . . ?
O15 Eu2 O1 125.3(3) . . ?
O13 Eu2 O4 118.1(2) . . ?
O3 Eu2 O4 88.8(3) . . ?
O15 Eu2 O4 145.4(3) . . ?
O1 Eu2 O4 82.8(3) . . ?
O13 Eu2 N1 149.7(3) . . ?
O3 Eu2 N1 75.2(3) . . ?
O15 Eu2 N1 74.0(3) . . ?
O1 Eu2 N1 134.3(3) . . ?
O4 Eu2 N1 71.6(3) . . ?
O13 Eu2 O2 126.2(2) . . ?
O3 Eu2 O2 157.0(2) . . ?
O15 Eu2 O2 102.8(3) . . ?
O1 Eu2 O2 53.8(2) . . ?
O4 Eu2 O2 76.6(3) . . ?
N1 Eu2 O2 83.2(3) . . ?
O13 Eu2 O5 76.2(3) . . ?
O3 Eu2 O5 122.9(3) . . ?
O15 Eu2 O5 52.3(2) . . ?
O1 Eu2 O5 73.0(3) . . ?
O4 Eu2 O5 148.2(3) . . ?
N1 Eu2 O5 111.4(3) . . ?
O2 Eu2 O5 72.4(2) . . ?
O13 Eu2 O6 68.7(2) . . ?
O3 Eu2 O6 75.2(3) . . ?
O15 Eu2 O6 150.1(3) . . ?
O1 Eu2 O6 71.8(2) . . ?
O4 Eu2 O6 49.5(2) . . ?
N1 Eu2 O6 113.2(3) . . ?
O2 Eu2 O6 106.9(2) . . ?
O5 Eu2 O6 135.0(3) . . ?
O13 Eu2 C45 83.1(3) . . ?
O3 Eu2 C45 99.6(3) . . ?
O15 Eu2 C45 24.2(3) . . ?
O1 Eu2 C45 101.1(3) . . ?
O4 Eu2 C45 158.6(3) . . ?
N1 Eu2 C45 91.5(4) . . ?
O2 Eu2 C45 88.7(3) . . ?
O5 Eu2 C45 28.1(3) . . ?
O6 Eu2 C45 151.7(3) . . ?
O13 Eu2 C9 100.5(2) . . ?
O3 Eu2 C9 166.6(2) . . ?
O15 Eu2 C9 114.2(2) . . ?
O1 Eu2 C9 27.2(2) . . ?
O4 Eu2 C9 81.1(3) . . ?
N1 Eu2 C9 109.5(3) . . ?
O2 Eu2 C9 26.75(18) . . ?
O5 Eu2 C9 67.9(2) . . ?
O6 Eu2 C9 91.4(2) . . ?
C45 Eu2 C9 92.9(3) . . ?
O13 Eu2 C23 92.6(3) . . ?
O3 Eu2 C23 80.2(3) . . ?
O15 Eu2 C23 157.7(3) . . ?
O1 Eu2 C23 76.7(3) . . ?
O4 Eu2 C23 25.6(3) . . ?
N1 Eu2 C23 92.8(3) . . ?
O2 Eu2 C23 93.1(3) . . ?
O5 Eu2 C23 149.5(3) . . ?
O6 Eu2 C23 23.9(3) . . ?
C45 Eu2 C23 175.5(4) . . ?
C9 Eu2 C23 86.9(3) . . ?
O10 Eu1 O7 76.3(3) . . ?
O10 Eu1 O6 141.8(2) . . ?
O7 Eu1 O6 74.9(3) . . ?
O10 Eu1 O9 89.6(3) . . ?
O7 Eu1 O9 129.7(3) . . ?
O6 Eu1 O9 89.8(3) . . ?
O10 Eu1 O14 146.0(3) . . ?
O7 Eu1 O14 136.4(3) . . ?
O6 Eu1 O14 69.7(3) . . ?
O9 Eu1 O14 75.3(3) . . ?
O10 Eu1 O8 73.0(2) . . ?
O7 Eu1 O8 77.1(3) . . ?
O6 Eu1 O8 76.4(3) . . ?
O9 Eu1 O8 52.6(2) . . ?
O14 Eu1 O8 116.9(3) . . ?
O10 Eu1 N5 72.3(3) . . ?
O7 Eu1 N5 141.4(3) . . ?
O6 Eu1 N5 142.7(3) . . ?
O9 Eu1 N5 72.3(3) . . ?
O14 Eu1 N5 74.1(3) . . ?
O8 Eu1 N5 113.4(3) . . ?
O10 Eu1 O12 80.3(2) . . ?
O7 Eu1 O12 80.4(3) . . ?
O6 Eu1 O12 118.6(2) . . ?
O9 Eu1 O12 145.1(3) . . ?
O14 Eu1 O12 94.8(3) . . ?
O8 Eu1 O12 148.3(3) . . ?
N5 Eu1 O12 72.7(3) . . ?
O10 Eu1 O13 124.3(2) . . ?
O7 Eu1 O13 70.7(2) . . ?
O6 Eu1 O13 67.6(2) . . ?
O9 Eu1 O13 145.7(2) . . ?
O14 Eu1 O13 72.8(3) . . ?
O8 Eu1 O13 136.5(2) . . ?
N5 Eu1 O13 109.9(3) . . ?
O12 Eu1 O13 51.2(2) . . ?
O10 Eu1 C14 78.4(3) . . ?
O7 Eu1 C14 101.6(3) . . ?
O6 Eu1 C14 83.3(3) . . ?
O9 Eu1 C14 28.2(3) . . ?
O14 Eu1 C14 98.7(4) . . ?
O8 Eu1 C14 24.5(3) . . ?
N5 Eu1 C14 93.6(4) . . ?
O12 Eu1 C14 157.4(3) . . ?
O13 Eu1 C14 150.9(3) . . ?
O10 Eu1 C15 100.8(3) . . ?
O7 Eu1 C15 73.5(3) . . ?
O6 Eu1 C15 94.6(3) . . ?
O9 Eu1 C15 156.6(3) . . ?
O14 Eu1 C15 84.7(3) . . ?
O8 Eu1 C15 150.6(3) . . ?
N5 Eu1 C15 90.8(3) . . ?
O12 Eu1 C15 24.0(3) . . ?
O13 Eu1 C15 27.2(3) . . ?
C14 Eu1 C15 175.0(4) . . ?
O10 Eu1 Eu2 140.62(17) . . ?
O7 Eu1 Eu2 65.95(19) . . ?
O6 Eu1 Eu2 35.83(17) . . ?
O9 Eu1 Eu2 122.9(2) . . ?
O14 Eu1 Eu2 70.5(2) . . ?
O8 Eu1 Eu2 107.52(19) . . ?
N5 Eu1 Eu2 134.6(2) . . ?
O12 Eu1 Eu2 82.73(17) . . ?
O13 Eu1 Eu2 32.04(15) . . ?
C14 Eu1 Eu2 118.9(3) . . ?
C15 Eu1 Eu2 58.8(2) . . ?
C1 N1 C22 100.9(10) . . ?
C1 N1 Eu2 123.3(8) . . ?
C22 N1 Eu2 135.3(8) . . ?
C45 O5 Eu2 85.3(6) . . ?
C23 O6 Eu1 154.5(7) . . ?
C23 O6 Eu2 94.0(6) . . ?
Eu1 O6 Eu2 110.9(3) . . ?
C15 O12 Eu1 94.0(6) . . ?
C4 C5 C6 112.8(12) . . ?
C4 C5 H5 123.6 . . ?
C6 C5 H5 123.6 . . ?
C9 O1 Eu2 92.7(5) . . ?
C23 O4 Eu2 98.0(7) . . ?
C15 O13 Eu2 154.3(7) . . ?
C15 O13 Eu1 89.7(6) . . ?
Eu2 O13 Eu1 112.3(3) . . ?
C44 O3 Eu2 133.9(5) . . ?
C14 O9 Eu1 95.2(7) . . ?
O12 C15 O13 125.0(9) . . ?
O12 C15 C4 118.9(9) . . ?
O13 C15 C4 116.0(10) . . ?
O12 C15 Eu1 62.0(6) . . ?
O13 C15 Eu1 63.1(5) . . ?
C4 C15 Eu1 179.1(8) . . ?
N5 C13 C37 110.3(10) . 1_655 ?
N5 C13 C36 35.1(6) . . ?
C37 C13 C36 75.3(8) 1_655 . ?
N5 C13 H13 124.8 . . ?
C37 C13 H13 124.9 1_655 . ?
C36 C13 H13 159.6 . . ?
C22 C2 N2 107.2(11) . . ?
C22 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
N2 C1 N1 111.3(10) . . ?
N2 C1 H1 124.4 . . ?
N1 C1 H1 124.4 . . ?
C7 C6 C5 121.6(11) 1_565 . ?
C7 C6 H6 119.2 1_565 . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 115.4(11) . 1_545 ?
C8 C7 C14 130.1(11) . . ?
C6 C7 C14 114.6(11) 1_545 . ?
C8 C3 C4 119.2(11) 1_465 1_455 ?
C8 C3 N2 120.2(11) 1_465 . ?
C4 C3 N2 120.6(12) 1_455 . ?
C1 N2 C2 108.4(9) . . ?
C1 N2 C3 123.6(9) . . ?
C2 N2 C3 127.9(10) . . ?
C14 O8 Eu1 96.0(8) . . ?
C44 O7 Eu1 141.8(5) . . ?
C5 C4 C3 124.4(12) . 1_655 ?
C5 C4 C15 113.8(11) . . ?
C3 C4 C15 121.5(11) 1_655 . ?
C36 N5 C13 107.6(10) . . ?
C36 N5 Eu1 122.9(8) . . ?
C13 N5 Eu1 129.4(7) . . ?
O2 C9 O1 122.8(6) . . ?
O2 C9 C16 121.5(5) . . ?
O1 C9 C16 115.7(6) . . ?
O2 C9 Eu2 63.6(3) . . ?
O1 C9 Eu2 60.0(4) . . ?
C16 C9 Eu2 169.9(4) . . ?
O8 C14 O9 115.8(11) . . ?
O8 C14 C7 131.7(12) . . ?
O9 C14 C7 112.3(11) . . ?
O8 C14 Eu1 59.5(7) . . ?
O9 C14 Eu1 56.6(6) . . ?
C7 C14 Eu1 168.8(9) . . ?
C3 C8 C7 126.5(12) 1_645 . ?
C3 C8 H8 116.8 1_645 . ?
C7 C8 H8 116.8 . . ?
C18 C16 C17 118.0(6) . . ?
C18 C16 C9 117.7(5) . . ?
C17 C16 C9 124.3(5) . . ?
C21 C17 C16 120.9(6) . . ?
C21 C17 N3 115.9(6) . . ?
C16 C17 N3 123.1(5) . . ?
C16 C18 C19 121.5(6) . . ?
C16 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 C44 119.6(5) . 1_556 ?
C21 C20 C44 120.9(5) . 1_556 ?
C20 C21 C17 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C17 C21 H21 119.9 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C2 C22 N1 111.6(12) . . ?
C2 C22 H22 124.2 . . ?
N1 C22 H22 124.2 . . ?
O6 C23 O4 118.4(10) . . ?
O6 C23 C24 122.1(9) . . ?
O4 C23 C24 119.2(11) . . ?
O6 C23 Eu2 62.1(6) . . ?
O4 C23 Eu2 56.4(6) . . ?
C24 C23 Eu2 175.0(8) . . ?
C25 C24 C26 112.7(10) . . ?
C25 C24 C23 121.2(9) . . ?
C26 C24 C23 126.1(9) . . ?
C24 C25 N4 120.0(10) . . ?
C24 C25 C39 122.3(11) . . ?
N4 C25 C39 117.6(11) . . ?
C40 C26 C24 128.6(13) . . ?
C40 C26 H26 115.7 . . ?
C24 C26 H26 115.7 . . ?
C34 N3 C35 105.3(10) . . ?
C34 N3 C17 130.1(8) . . ?
C35 N3 C17 123.1(7) . . ?
N3 C35 N6 107.1(10) . . ?
N3 C35 H35 126.5 . . ?
N6 C35 H35 126.5 . . ?
C43 C34 N3 114.1(14) . . ?
C43 C34 H34 123.0 . . ?
N3 C34 H34 123.0 . . ?
N4 C37 C13 104.2(11) . 1_455 ?
N4 C37 H37 127.9 . . ?
C13 C37 H37 127.9 1_455 . ?
N5 C36 N4 113.6(11) . 1_655 ?
N5 C36 C13 37.3(7) . . ?
N4 C36 C13 76.5(7) 1_655 . ?
N5 C36 H36 123.2 . . ?
N4 C36 H36 123.2 1_655 . ?
C13 C36 H36 160.0 . . ?
C37 N4 C25 128.0(9) . . ?
C37 N4 C36 104.0(10) . 1_455 ?
C25 N4 C36 128.0(10) . 1_455 ?
C26 C40 C41 119.2(13) . . ?
C26 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C25 C39 C41 113.2(10) . . ?
C25 C39 H39 123.4 . . ?
C41 C39 H39 123.4 . . ?
C40 C41 C39 123.7(12) . . ?
C40 C41 C45 129.0(12) . 1_545 ?
C39 C41 C45 107.0(10) . 1_545 ?
C35 N6 C43 105.1(11) . . ?
C34 C43 N6 105.6(13) . . ?
C34 C43 H43 127.2 . . ?
N6 C43 H43 127.2 . . ?
C9 O2 Eu2 89.6(4) . . ?
O3 C44 O7 128.4(6) . . ?
O3 C44 C20 117.3(5) . 1_554 ?
O7 C44 C20 114.1(5) . 1_554 ?
C45 O15 Eu2 96.6(7) . . ?
O15 C45 O5 125.8(11) . . ?
O15 C45 C41 125.0(11) . 1_565 ?
O5 C45 C41 109.1(10) . 1_565 ?
O15 C45 Eu2 59.2(6) . . ?
O5 C45 Eu2 66.6(6) . . ?
C41 C45 Eu2 175.2(8) 1_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O12 C15 O13 3.9(12) . . . . ?
Eu1 O12 C15 C4 180.0(9) . . . . ?
Eu2 O13 C15 O12 -153.7(10) . . . . ?
Eu1 O13 C15 O12 -3.9(12) . . . . ?
Eu2 O13 C15 C4 30(2) . . . . ?
Eu1 O13 C15 C4 180.0(9) . . . . ?
Eu2 O13 C15 Eu1 -149.8(15) . . . . ?
C22 N1 C1 N2 6.7(14) . . . . ?
Eu2 N1 C1 N2 179.1(8) . . . . ?
C4 C5 C6 C7 1.1(19) . . . 1_565 ?
N1 C1 N2 C2 -3.9(15) . . . . ?
N1 C1 N2 C3 179.3(11) . . . . ?
C22 C2 N2 C1 -1.1(17) . . . . ?
C22 C2 N2 C3 175.5(14) . . . . ?
C8 C3 N2 C1 -55.8(19) 1_465 . . . ?
C4 C3 N2 C1 124.8(14) 1_455 . . . ?
C8 C3 N2 C2 128.1(15) 1_465 . . . ?
C4 C3 N2 C2 -51.4(19) 1_455 . . . ?
C6 C5 C4 C3 -2.0(19) . . . 1_655 ?
C6 C5 C4 C15 -175.9(11) . . . . ?
O12 C15 C4 C5 103.2(14) . . . . ?
O13 C15 C4 C5 -80.5(14) . . . . ?
O12 C15 C4 C3 -71.0(17) . . . 1_655 ?
O13 C15 C4 C3 105.4(14) . . . 1_655 ?
C37 C13 N5 C36 -5.4(16) 1_655 . . . ?
C37 C13 N5 Eu1 177.1(8) 1_655 . . . ?
C36 C13 N5 Eu1 -177.5(16) . . . . ?
Eu2 O1 C9 O2 11.0(8) . . . . ?
Eu2 O1 C9 C16 -169.6(5) . . . . ?
Eu1 O8 C14 O9 5.4(12) . . . . ?
Eu1 O8 C14 C7 178.9(14) . . . . ?
Eu1 O9 C14 O8 -5.6(12) . . . . ?
Eu1 O9 C14 C7 179.7(10) . . . . ?
C8 C7 C14 O8 179.7(14) . . . . ?
C6 C7 C14 O8 -1(2) 1_545 . . . ?
C8 C7 C14 O9 -7(2) . . . . ?
C6 C7 C14 O9 172.8(11) 1_545 . . . ?
C8 C7 C14 Eu1 -5(6) . . . . ?
C6 C7 C14 Eu1 174(4) 1_545 . . . ?
C6 C7 C8 C3 -2(2) 1_545 . . 1_645 ?
C14 C7 C8 C3 177.0(14) . . . 1_645 ?
O2 C9 C16 C18 154.9(7) . . . . ?
O1 C9 C16 C18 -24.5(10) . . . . ?
Eu2 C9 C16 C18 -87(2) . . . . ?
O2 C9 C16 C17 -26.8(10) . . . . ?
O1 C9 C16 C17 153.8(8) . . . . ?
Eu2 C9 C16 C17 91(2) . . . . ?
C18 C16 C17 C21 -1.9(11) . . . . ?
C9 C16 C17 C21 179.8(7) . . . . ?
C18 C16 C17 N3 174.3(8) . . . . ?
C9 C16 C17 N3 -4.0(11) . . . . ?
C17 C16 C18 C19 1.6(15) . . . . ?
C9 C16 C18 C19 180.0(9) . . . . ?
C19 C20 C21 C17 1.7(11) . . . . ?
C44 C20 C21 C17 179.0(6) 1_556 . . . ?
C16 C17 C21 C20 0.3(11) . . . . ?
N3 C17 C21 C20 -176.1(7) . . . . ?
C21 C20 C19 C18 -2.0(14) . . . . ?
C44 C20 C19 C18 -179.3(9) 1_556 . . . ?
C16 C18 C19 C20 0.4(17) . . . . ?
N2 C2 C22 N1 5.5(18) . . . . ?
C1 N1 C22 C2 -7.5(17) . . . . ?
Eu2 N1 C22 C2 -178.5(11) . . . . ?
Eu1 O6 C23 O4 -171.1(11) . . . . ?
Eu2 O6 C23 O4 -3.5(12) . . . . ?
Eu1 O6 C23 C24 16(3) . . . . ?
Eu2 O6 C23 C24 -176.8(10) . . . . ?
Eu1 O6 C23 Eu2 -167.5(19) . . . . ?
Eu2 O4 C23 O6 3.8(13) . . . . ?
Eu2 O4 C23 C24 177.2(9) . . . . ?
O6 C23 C24 C25 -116.0(12) . . . . ?
O4 C23 C24 C25 70.7(15) . . . . ?
O6 C23 C24 C26 61.4(18) . . . . ?
O4 C23 C24 C26 -111.9(14) . . . . ?
C26 C24 C25 N4 -178.7(10) . . . . ?
C23 C24 C25 N4 -1.0(15) . . . . ?
C26 C24 C25 C39 1.1(14) . . . . ?
C23 C24 C25 C39 178.8(11) . . . . ?
C25 C24 C26 C40 -5(2) . . . . ?
C23 C24 C26 C40 177.4(15) . . . . ?
C21 C17 N3 C34 -43.5(17) . . . . ?
C16 C17 N3 C34 140.1(15) . . . . ?
C21 C17 N3 C35 120.1(9) . . . . ?
C16 C17 N3 C35 -56.2(12) . . . . ?
C34 N3 C35 N6 -4.5(15) . . . . ?
C17 N3 C35 N6 -171.7(11) . . . . ?
C35 N3 C34 C43 15(2) . . . . ?
C17 N3 C34 C43 -179.1(16) . . . . ?
C13 N5 C36 N4 6.1(16) . . . 1_655 ?
Eu1 N5 C36 N4 -176.2(8) . . . 1_655 ?
Eu1 N5 C36 C13 177.7(15) . . . . ?
C13 C37 N4 C25 178.0(11) 1_455 . . . ?
C13 C37 N4 C36 0.8(14) 1_455 . . 1_455 ?
C24 C25 N4 C37 52.4(15) . . . . ?
C39 C25 N4 C37 -127.4(13) . . . . ?
C24 C25 N4 C36 -130.9(13) . . . 1_455 ?
C39 C25 N4 C36 49.2(16) . . . 1_455 ?
C24 C26 C40 C41 5(2) . . . . ?
C24 C25 C39 C41 2.3(15) . . . . ?
N4 C25 C39 C41 -177.9(10) . . . . ?
C26 C40 C41 C39 0(2) . . . . ?
C26 C40 C41 C45 172.2(14) . . . 1_545 ?
C25 C39 C41 C40 -3.1(19) . . . . ?
C25 C39 C41 C45 -176.8(10) . . . 1_545 ?
N3 C35 N6 C43 -5.2(17) . . . . ?
N3 C34 C43 N6 -18(3) . . . . ?
C35 N6 C43 C34 14(2) . . . . ?
O1 C9 O2 Eu2 -10.6(8) . . . . ?
C16 C9 O2 Eu2 170.0(5) . . . . ?
Eu2 O3 C44 O7 5.4(13) . . . . ?
Eu2 O3 C44 C20 -179.2(5) . . . 1_554 ?
Eu1 O7 C44 O3 2.4(15) . . . . ?
Eu1 O7 C44 C20 -173.1(7) . . . 1_554 ?
Eu2 O15 C45 O5 -0.8(14) . . . . ?
Eu2 O15 C45 C41 -177.2(11) . . . 1_565 ?
Eu2 O5 C45 O15 0.7(13) . . . . ?
Eu2 O5 C45 C41 177.6(9) . . . 1_565 ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.091

