# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_eu18
_database_code_depnum_ccdc_archive 'CCDC 1894887'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H78 Eu2 N16 O22'
_chemical_formula_weight         1583.22

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.043(2)
_cell_length_b                   15.635(2)
_cell_length_c                   25.974(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6109.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    12255
_cell_measurement_theta_min      2.7090
_cell_measurement_theta_max      28.8507

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3811
_exptl_crystal_size_mid          0.3433
_exptl_crystal_size_min          0.2576
_exptl_absorpt_coefficient_mu    2.126
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            21148
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         28.914
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.849
_reflns_number_total             12350
_reflns_number_gt                11776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_max     0.618
_reflns_Friedel_fraction_full    0.705

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.0d (Klaus Brandenburg)'
_computing_publication_material  'publCIF 1.9.5_c (S. P. Westrip)'
_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)+(0.0167P)²+19.7565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_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 4092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12350
_refine_ls_number_parameters     828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.03515(2) 0.96601(2) 0.83359(2) 0.01056(7) Uani 1 1 d . . . . .
Eu2 Eu 0.06286(2) 1.14747(2) 0.93123(2) 0.01127(8) Uani 1 1 d . . . . .
O1 O 0.0614(3) 1.0034(3) 0.91866(16) 0.0125(9) Uani 1 1 d . . . . .
H01 H 0.069728 0.966331 0.943156 0.015 Uiso 1 1 calc R U . . .
O2 O 0.0384(3) 1.1133(3) 0.84765(16) 0.0142(10) Uani 1 1 d . . . . .
H02 H 0.030991 1.151012 0.823419 0.017 Uiso 1 1 calc R U . . .
O11 O -0.0504(3) 0.8504(3) 0.78189(17) 0.0201(11) Uani 1 1 d . . . . .
O12 O 0.0909(3) 0.8527(4) 0.76786(18) 0.0193(11) Uani 1 1 d . . . . .
O13 O 0.0107(4) 0.7490(3) 0.7365(2) 0.0265(13) Uani 1 1 d . . . . .
O21 O 0.0397(5) 1.5316(5) 0.8984(2) 0.0434(16) Uani 1 1 d . . . . .
O22 O 0.0356(4) 1.5625(4) 0.9790(2) 0.0343(14) Uani 1 1 d . . . . .
O23 O 0.0756(5) 1.4381(4) 0.9556(3) 0.0469(19) Uani 1 1 d . . . . .
O31 O 0.1100(5) 0.8389(5) 1.0883(2) 0.0421(18) Uani 1 1 d . . . . .
O32 O 0.0991(5) 0.7388(4) 1.0312(2) 0.0389(16) Uani 1 1 d . . . . .
O33 O 0.0879(6) 0.8695(4) 1.0082(2) 0.053(2) Uani 1 1 d . . . . .
O41 O 0.5138(8) 0.9553(10) 0.7787(5) 0.124(5) Uani 1 1 d . . . . .
O42 O 0.4852(7) 1.0016(8) 0.7011(4) 0.108(4) Uani 1 1 d . . . . .
O43 O 0.4820(7) 1.0876(9) 0.7656(4) 0.105(4) Uani 1 1 d . . . . .
OW1 O 0.0835(4) 1.2660(3) 0.9913(2) 0.0286(14) Uani 1 1 d . . . . .
OW2 O 0.5042(5) 1.0892(5) 0.8771(3) 0.0506(19) Uani 1 1 d . . . . .
OW3 O -0.4158(6) 1.3536(9) 0.8358(3) 0.106(4) Uani 1 1 d . . . . .
OW4 O 0.0453(8) 1.2600(6) 1.0889(3) 0.086(3) Uani 1 1 d . . . . .
OW5 O -0.3854(8) 0.8475(11) 0.8472(5) 0.174(8) Uani 1 1 d . . . . .
OW6 O -0.4188(7) 1.3083(9) 0.7345(4) 0.126(5) Uani 1 1 d . . . . .
OW7 O 0.1032(4) 1.5288(5) 1.0764(3) 0.0462(17) Uani 1 1 d . . . . .
OW81 O 0.0111(12) 0.8337(12) 1.1829(7) 0.068(5) Uiso 0.5 1 d . . P A 1
OW82 O 0.0343(13) 0.7856(12) 1.1738(7) 0.069(5) Uiso 0.5 1 d . . P B 2
N01 N 0.0169(4) 0.8162(4) 0.7620(2) 0.0180(14) Uani 1 1 d . . . . .
N02 N 0.0505(4) 1.5105(4) 0.9445(2) 0.0214(14) Uani 1 1 d . . . . .
N03 N 0.0978(5) 0.8146(5) 1.0420(3) 0.0274(16) Uani 1 1 d . . . . .
N04 N 0.4898(7) 1.0074(11) 0.7452(5) 0.098(6) Uani 1 1 d . . . . .
N1 N 0.1279(4) 1.0372(4) 0.7566(2) 0.0119(11) Uani 1 1 d . . . . .
N2 N 0.2101(4) 0.9614(4) 0.8369(2) 0.0122(11) Uani 1 1 d . . . . .
N3 N 0.1142(4) 0.8303(3) 0.8780(2) 0.0126(12) Uani 1 1 d . . . . .
N4 N -0.0617(4) 0.8606(4) 0.8902(2) 0.0146(11) Uani 1 1 d . . . . .
N5 N -0.1353(4) 0.9978(4) 0.8430(2) 0.0145(12) Uani 1 1 d . . . . .
N6 N -0.0531(4) 1.0413(4) 0.7540(2) 0.0128(11) Uani 1 1 d . . . . .
N7 N 0.1949(4) 1.0883(4) 0.9893(2) 0.0114(11) Uani 1 1 d . . . . .
N8 N 0.2285(4) 1.1633(3) 0.8982(2) 0.0129(12) Uani 1 1 d . . . . .
N9 N 0.1096(4) 1.2875(4) 0.8767(2) 0.0163(13) Uani 1 1 d . . . . .
N10 N -0.0631(4) 1.2567(4) 0.9012(2) 0.0148(12) Uani 1 1 d . . . . .
N11 N -0.1041(4) 1.1172(4) 0.9565(2) 0.0154(13) Uani 1 1 d . . . . .
N12 N 0.0243(4) 1.0777(3) 1.0246(2) 0.0120(11) Uani 1 1 d . . . . .
C1 C 0.0876(5) 1.0782(4) 0.7178(3) 0.0127(14) Uani 1 1 d . . . . .
C2 C 0.1341(5) 1.1226(5) 0.6799(3) 0.0178(16) Uani 1 1 d . . . . .
H2 H 0.103925 1.151726 0.654058 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2262(5) 1.1227(5) 0.6814(3) 0.0187(16) Uani 1 1 d . . . . .
H3 H 0.258904 1.150825 0.656221 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2683(5) 1.0803(5) 0.7211(3) 0.0171(15) Uani 1 1 d . . . . .
H4 H 0.329952 1.079959 0.723470 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2164(5) 1.0379(5) 0.7578(3) 0.0149(14) Uani 1 1 d . . . . .
C6 C 0.2578(5) 0.9922(4) 0.8016(3) 0.0159(15) Uani 1 1 d . . . . .
H6 H 0.319235 0.986189 0.803110 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2507(5) 0.9109(4) 0.8791(2) 0.0119(14) Uani 1 1 d . . . . .
H7 H 0.230996 0.935469 0.911908 0.014 Uiso 1 1 calc R U . . .
C8 C 0.3525(5) 0.9089(5) 0.8791(3) 0.0179(15) Uani 1 1 d . . . . .
H8A H 0.373514 0.888580 0.846016 0.021 Uiso 1 1 calc R U . . .
H8B H 0.375183 0.966324 0.884253 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3874(5) 0.8507(5) 0.9215(3) 0.0199(15) Uani 1 1 d . . . . .
H9A H 0.367924 0.871782 0.954751 0.024 Uiso 1 1 calc R U . . .
H9B H 0.451851 0.850684 0.921047 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3530(5) 0.7598(5) 0.9133(3) 0.0173(15) Uani 1 1 d . . . . .
H10A H 0.374125 0.738077 0.880595 0.021 Uiso 1 1 calc R U . . .
H10B H 0.375376 0.722870 0.940382 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2520(5) 0.7594(5) 0.9140(3) 0.0177(15) Uani 1 1 d . . . . .
H11A H 0.231586 0.775026 0.948147 0.021 Uiso 1 1 calc R U . . .
H11B H 0.231158 0.701866 0.906878 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2118(5) 0.8208(4) 0.8747(3) 0.0132(14) Uani 1 1 d . . . . .
H12 H 0.226004 0.798996 0.840296 0.016 Uiso 1 1 calc R U . . .
C13 C 0.0699(5) 0.7794(4) 0.9072(3) 0.0133(14) Uani 1 1 d . . . . .
H13 H 0.098523 0.734948 0.924308 0.016 Uiso 1 1 calc R U . . .
C14 C -0.0270(5) 0.7922(4) 0.9133(2) 0.0153(14) Uani 1 1 d . . . . .
C15 C -0.0763(5) 0.7344(5) 0.9421(2) 0.0161(15) Uani 1 1 d . . . . .
H15 H -0.048900 0.688528 0.958461 0.019 Uiso 1 1 calc R U . . .
C16 C -0.1684(5) 0.7467(5) 0.9460(3) 0.0206(17) Uani 1 1 d . . . . .
H16 H -0.203660 0.708432 0.964326 0.025 Uiso 1 1 calc R U . . .
C17 C -0.2052(5) 0.8167(5) 0.9221(3) 0.0206(16) Uani 1 1 d . . . . .
H17 H -0.266061 0.826790 0.924060 0.025 Uiso 1 1 calc R U . . .
C18 C -0.1497(5) 0.8726(5) 0.8947(3) 0.0165(15) Uani 1 1 d . . . . .
C19 C -0.1865(5) 0.9480(5) 0.8683(3) 0.0204(16) Uani 1 1 d . . . . .
H19 H -0.247159 0.959340 0.869979 0.025 Uiso 1 1 calc R U . . .
C20 C -0.1739(5) 1.0678(5) 0.8130(3) 0.0150(14) Uani 1 1 d . . . . .
H20 H -0.143082 1.120441 0.822920 0.018 Uiso 1 1 calc R U . . .
C21 C -0.2735(5) 1.0835(5) 0.8193(3) 0.0191(16) Uani 1 1 d . . . . .
H21A H -0.305420 1.030954 0.812225 0.023 Uiso 1 1 calc R U . . .
H21B H -0.285569 1.099592 0.854730 0.023 Uiso 1 1 calc R U . . .
C22 C -0.3070(5) 1.1532(5) 0.7838(3) 0.0234(16) Uani 1 1 d . . . . .
H22A H -0.276839 1.206573 0.791455 0.028 Uiso 1 1 calc R U . . .
H22B H -0.370240 1.161692 0.789134 0.028 Uiso 1 1 calc R U . . .
C23 C -0.2895(5) 1.1276(5) 0.7273(3) 0.0253(18) Uani 1 1 d . . . . .
H23A H -0.320791 1.074928 0.719533 0.030 Uiso 1 1 calc R U . . .
H23B H -0.311667 1.171891 0.704539 0.030 Uiso 1 1 calc R U . . .
C24 C -0.1906(5) 1.1153(5) 0.7187(3) 0.0177(15) Uani 1 1 d . . . . .
H24A H -0.160540 1.169707 0.723161 0.021 Uiso 1 1 calc R U . . .
H24B H -0.180673 1.096441 0.683604 0.021 Uiso 1 1 calc R U . . .
C25 C -0.1502(4) 1.0492(5) 0.7562(3) 0.0149(15) Uani 1 1 d . . . . .
H25 H -0.175323 0.993230 0.747440 0.018 Uiso 1 1 calc R U . . .
C26 C -0.0099(5) 1.0792(5) 0.7186(3) 0.0173(15) Uani 1 1 d . . . . .
H26 H -0.040589 1.107898 0.692761 0.021 Uiso 1 1 calc R U . . .
C31 C 0.1785(5) 1.0446(5) 1.0326(3) 0.0163(15) Uani 1 1 d . . . . .
C32 C 0.2442(5) 1.0007(5) 1.0598(3) 0.0190(16) Uani 1 1 d . . . . .
H32 H 0.229885 0.969917 1.089326 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3309(5) 1.0036(5) 1.0422(3) 0.0222(17) Uani 1 1 d . . . . .
H33 H 0.376210 0.976333 1.060194 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3491(5) 1.0481(5) 0.9971(3) 0.0201(16) Uani 1 1 d . . . . .
H34 H 0.406419 1.050642 0.983770 0.024 Uiso 1 1 calc R U . . .
C35 C 0.2780(5) 1.0890(4) 0.9725(3) 0.0147(14) Uani 1 1 d . . . . .
C36 C 0.2936(5) 1.1348(4) 0.9232(3) 0.0156(14) Uani 1 1 d . . . . .
H36 H 0.351141 1.142432 0.910966 0.019 Uiso 1 1 calc R U . . .
C37 C 0.2431(5) 1.2132(5) 0.8510(3) 0.0158(15) Uani 1 1 d . . . . .
H37 H 0.207729 1.186888 0.823552 0.019 Uiso 1 1 calc R U . . .
C38 C 0.3391(5) 1.2180(5) 0.8322(3) 0.0196(15) Uani 1 1 d . . . . .
H38A H 0.376712 1.240075 0.859496 0.024 Uiso 1 1 calc R U . . .
H38B H 0.359904 1.161192 0.823334 0.024 Uiso 1 1 calc R U . . .
C39 C 0.3457(5) 1.2762(5) 0.7852(3) 0.0220(17) Uani 1 1 d . . . . .
H39A H 0.406937 1.278554 0.773530 0.026 Uiso 1 1 calc R U . . .
H39B H 0.309876 1.252958 0.757487 0.026 Uiso 1 1 calc R U . . .
C40 C 0.3138(5) 1.3659(5) 0.7981(3) 0.0232(17) Uani 1 1 d . . . . .
H40A H 0.318386 1.401937 0.767798 0.028 Uiso 1 1 calc R U . . .
H40B H 0.351217 1.390151 0.824767 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2166(5) 1.3635(5) 0.8167(3) 0.0190(16) Uani 1 1 d . . . . .
H41A H 0.198701 1.420546 0.827070 0.023 Uiso 1 1 calc R U . . .
H41B H 0.178615 1.345981 0.788404 0.023 Uiso 1 1 calc R U . . .
C42 C 0.2033(5) 1.3021(4) 0.8619(3) 0.0136(14) Uani 1 1 d . . . . .
H42 H 0.234330 1.326020 0.891808 0.016 Uiso 1 1 calc R U . . .
C43 C 0.0505(5) 1.3382(4) 0.8605(3) 0.0172(16) Uani 1 1 d . . . . .
H43 H 0.067096 1.385663 0.841213 0.021 Uiso 1 1 calc R U . . .
C44 C -0.0440(5) 1.3237(4) 0.8717(2) 0.0159(15) Uani 1 1 d . . . . .
C45 C -0.1094(5) 1.3757(5) 0.8498(3) 0.0203(17) Uani 1 1 d . . . . .
H45 H -0.093417 1.422567 0.829815 0.024 Uiso 1 1 calc R U . . .
C46 C -0.1973(5) 1.3571(5) 0.8579(3) 0.0204(16) Uani 1 1 d . . . . .
H46 H -0.241964 1.389873 0.842858 0.024 Uiso 1 1 calc R U . . .
C47 C -0.2175(5) 1.2883(5) 0.8890(3) 0.0207(16) Uani 1 1 d . . . . .
H47 H -0.276432 1.274511 0.895917 0.025 Uiso 1 1 calc R U . . .
C48 C -0.1493(5) 1.2400(5) 0.9098(3) 0.0180(16) Uani 1 1 d . . . . .
C49 C -0.1672(5) 1.1653(5) 0.9422(3) 0.0171(16) Uani 1 1 d . . . . .
H49 H -0.225145 1.153046 0.952206 0.021 Uiso 1 1 calc R U . . .
C50 C -0.1212(5) 1.0448(5) 0.9907(3) 0.0141(14) Uani 1 1 d . . . . .
H50 H -0.095357 0.993853 0.974680 0.017 Uiso 1 1 calc R U . . .
C51 C -0.2193(5) 1.0253(5) 1.0022(3) 0.0203(16) Uani 1 1 d . . . . .
H51A H -0.247234 1.074915 1.017691 0.024 Uiso 1 1 calc R U . . .
H51B H -0.250235 1.012532 0.970293 0.024 Uiso 1 1 calc R U . . .
C52 C -0.2262(5) 0.9493(5) 1.0385(3) 0.0189(16) Uani 1 1 d . . . . .
H52A H -0.197712 0.899829 1.023192 0.023 Uiso 1 1 calc R U . . .
H52B H -0.288181 0.935533 1.044508 0.023 Uiso 1 1 calc R U . . .
C53 C -0.1812(5) 0.9710(5) 1.0894(3) 0.0207(16) Uani 1 1 d . . . . .
H53A H -0.186175 0.922876 1.112749 0.025 Uiso 1 1 calc R U . . .
H53B H -0.210663 1.019698 1.105040 0.025 Uiso 1 1 calc R U . . .
C54 C -0.0831(5) 0.9921(4) 1.0805(3) 0.0184(16) Uani 1 1 d . . . . .
H54A H -0.052594 0.940702 1.069233 0.022 Uiso 1 1 calc R U . . .
H54B H -0.056787 1.009656 1.112933 0.022 Uiso 1 1 calc R U . . .
C55 C -0.0682(5) 1.0629(4) 1.0405(3) 0.0143(14) Uani 1 1 d . . . . .
H55 H -0.090769 1.116409 1.055161 0.017 Uiso 1 1 calc R U . . .
C56 C 0.0866(5) 1.0411(5) 1.0496(3) 0.0149(14) Uani 1 1 d . . . . .
H56 H 0.072718 1.011424 1.079626 0.018 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.319(4) . yes
Eu1 O2 2.332(4) . yes
Eu1 O11 2.593(5) . yes
Eu1 O12 2.600(5) . yes
Eu1 N5 2.624(6) . yes
Eu1 N2 2.634(5) . yes
Eu1 N4 2.646(6) . yes
Eu1 N1 2.680(6) . yes
Eu1 N3 2.691(6) . yes
Eu1 N6 2.725(5) . yes
Eu1 N01 3.003(6) . ?
Eu1 Eu2 3.8281(6) . yes
Eu2 O2 2.266(4) . yes
Eu2 O1 2.276(4) . yes
Eu2 OW1 2.441(5) . yes
Eu2 N11 2.638(6) . yes
Eu2 N8 2.647(6) . yes
Eu2 N7 2.660(6) . yes
Eu2 N10 2.668(6) . yes
Eu2 N9 2.700(6) . yes
Eu2 N12 2.721(5) . yes
O11 N01 1.255(8) . ?
O12 N01 1.261(8) . ?
O13 N01 1.247(7) . ?
O21 N02 1.253(8) . ?
O22 N02 1.231(7) . ?
O23 N02 1.228(8) . ?
O31 N03 1.274(8) . ?
O32 N03 1.219(9) . ?
O33 N03 1.236(9) . ?
O41 N04 1.245(17) . ?
O42 N04 1.150(13) . ?
O43 N04 1.366(18) . ?
N1 C5 1.330(9) . ?
N1 C1 1.340(8) . ?
N2 C6 1.259(9) . ?
N2 C7 1.483(8) . ?
N3 C13 1.287(9) . ?
N3 C12 1.477(9) . ?
N4 C14 1.331(9) . ?
N4 C18 1.343(9) . ?
N5 C19 1.277(9) . ?
N5 C20 1.463(9) . ?
N6 C26 1.272(9) . ?
N6 C25 1.467(8) . ?
N7 C35 1.325(9) . ?
N7 C31 1.338(9) . ?
N8 C36 1.256(9) . ?
N8 C37 1.470(9) . ?
N9 C43 1.264(9) . ?
N9 C42 1.479(9) . ?
N10 C44 1.329(8) . ?
N10 C48 1.342(10) . ?
N11 C49 1.267(9) . ?
N11 C50 1.463(9) . ?
N12 C56 1.276(9) . ?
N12 C55 1.471(9) . ?
C1 C2 1.394(10) . ?
C1 C26 1.466(10) . ?
C2 C3 1.385(11) . ?
C3 C4 1.380(10) . ?
C4 C5 1.399(10) . ?
C5 C6 1.482(10) . ?
C7 C12 1.531(9) . ?
C7 C8 1.532(10) . ?
C8 C9 1.521(10) . ?
C9 C10 1.527(10) . ?
C10 C11 1.518(10) . ?
C11 C12 1.527(9) . ?
C13 C14 1.481(10) . ?
C14 C15 1.389(9) . ?
C15 C16 1.401(11) . ?
C16 C17 1.375(10) . ?
C17 C18 1.403(10) . ?
C18 C19 1.472(10) . ?
C20 C21 1.527(10) . ?
C20 C25 1.545(10) . ?
C21 C22 1.515(10) . ?
C22 C23 1.543(11) . ?
C23 C24 1.518(11) . ?
C24 C25 1.544(10) . ?
C31 C32 1.396(10) . ?
C31 C56 1.453(9) . ?
C32 C33 1.384(11) . ?
C33 C34 1.389(11) . ?
C34 C35 1.401(10) . ?
C35 C36 1.485(9) . ?
C37 C38 1.527(10) . ?
C37 C42 1.539(10) . ?
C38 C39 1.526(10) . ?
C39 C40 1.519(11) . ?
C40 C41 1.541(10) . ?
C41 C42 1.530(9) . ?
C43 C44 1.467(10) . ?
C44 C45 1.398(10) . ?
C45 C46 1.370(11) . ?
C46 C47 1.379(11) . ?
C47 C48 1.384(10) . ?
C48 C49 1.463(10) . ?
C50 C51 1.537(9) . ?
C50 C55 1.544(10) . ?
C51 C52 1.521(10) . ?
C52 C53 1.522(10) . ?
C53 C54 1.530(10) . ?
C54 C55 1.535(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 66.31(14) . . ?
O1 Eu1 O11 138.89(16) . . ?
O2 Eu1 O11 141.22(17) . . ?
O1 Eu1 O12 137.96(16) . . ?
O2 Eu1 O12 140.27(16) . . ?
O11 Eu1 O12 49.08(16) . . ?
O1 Eu1 N5 91.70(17) . . ?
O2 Eu1 N5 79.55(18) . . ?
O11 Eu1 N5 72.27(17) . . ?
O12 Eu1 N5 120.39(17) . . ?
O1 Eu1 N2 78.81(17) . . ?
O2 Eu1 N2 90.05(18) . . ?
O11 Eu1 N2 119.58(16) . . ?
O12 Eu1 N2 71.37(16) . . ?
N5 Eu1 N2 168.14(18) . . ?
O1 Eu1 N4 73.82(16) . . ?
O2 Eu1 N4 122.66(17) . . ?
O11 Eu1 N4 65.20(15) . . ?
O12 Eu1 N4 96.78(17) . . ?
N5 Eu1 N4 61.86(19) . . ?
N2 Eu1 N4 120.99(18) . . ?
O1 Eu1 N1 121.16(17) . . ?
O2 Eu1 N1 72.31(17) . . ?
O11 Eu1 N1 99.28(16) . . ?
O12 Eu1 N1 67.96(17) . . ?
N5 Eu1 N1 119.99(18) . . ?
N2 Eu1 N1 61.00(17) . . ?
N4 Eu1 N1 163.70(17) . . ?
O1 Eu1 N3 73.49(16) . . ?
O2 Eu1 N3 134.59(17) . . ?
O11 Eu1 N3 83.79(16) . . ?
O12 Eu1 N3 66.51(17) . . ?
N5 Eu1 N3 122.79(18) . . ?
N2 Eu1 N3 61.52(18) . . ?
N4 Eu1 N3 60.94(18) . . ?
N1 Eu1 N3 114.61(18) . . ?
O1 Eu1 N6 134.18(16) . . ?
O2 Eu1 N6 72.69(16) . . ?
O11 Eu1 N6 70.50(16) . . ?
O12 Eu1 N6 87.31(16) . . ?
N5 Eu1 N6 60.83(17) . . ?
N2 Eu1 N6 121.54(17) . . ?
N4 Eu1 N6 115.01(17) . . ?
N1 Eu1 N6 60.54(16) . . ?
N3 Eu1 N6 151.74(17) . . ?
O1 Eu1 N01 143.33(15) . . ?
O2 Eu1 N01 150.34(15) . . ?
O11 Eu1 N01 24.55(17) . . ?
O12 Eu1 N01 24.69(16) . . ?
N5 Eu1 N01 96.66(18) . . ?
N2 Eu1 N01 95.20(18) . . ?
N4 Eu1 N01 78.91(17) . . ?
N1 Eu1 N01 84.81(17) . . ?
N3 Eu1 N01 72.00(16) . . ?
N6 Eu1 N01 79.77(16) . . ?
O1 Eu1 Eu2 33.23(11) . . ?
O2 Eu1 Eu2 33.09(11) . . ?
O11 Eu1 Eu2 156.00(11) . . ?
O12 Eu1 Eu2 154.83(11) . . ?
N5 Eu1 Eu2 84.50(12) . . ?
N2 Eu1 Eu2 83.67(12) . . ?
N4 Eu1 Eu2 98.83(12) . . ?
N1 Eu1 Eu2 97.47(12) . . ?
N3 Eu1 Eu2 104.62(12) . . ?
N6 Eu1 Eu2 103.63(12) . . ?
N01 Eu1 Eu2 176.53(11) . . ?
O2 Eu2 O1 68.12(15) . . ?
O2 Eu2 OW1 144.26(17) . . ?
O1 Eu2 OW1 147.55(17) . . ?
O2 Eu2 N11 92.36(18) . . ?
O1 Eu2 N11 81.31(18) . . ?
OW1 Eu2 N11 95.6(2) . . ?
O2 Eu2 N8 82.22(18) . . ?
O1 Eu2 N8 93.17(17) . . ?
OW1 Eu2 N8 90.95(19) . . ?
N11 Eu2 N8 173.42(18) . . ?
O2 Eu2 N7 125.66(17) . . ?
O1 Eu2 N7 75.22(17) . . ?
OW1 Eu2 N7 78.84(18) . . ?
N11 Eu2 N7 120.48(18) . . ?
N8 Eu2 N7 60.90(17) . . ?
O2 Eu2 N10 75.84(17) . . ?
O1 Eu2 N10 125.78(17) . . ?
OW1 Eu2 N10 77.95(18) . . ?
N11 Eu2 N10 60.75(18) . . ?
N8 Eu2 N10 120.93(18) . . ?
N7 Eu2 N10 156.74(17) . . ?
O2 Eu2 N9 74.42(17) . . ?
O1 Eu2 N9 136.87(17) . . ?
OW1 Eu2 N9 71.73(18) . . ?
N11 Eu2 N9 121.56(19) . . ?
N8 Eu2 N9 60.61(18) . . ?
N7 Eu2 N9 112.63(19) . . ?
N10 Eu2 N9 60.82(19) . . ?
O2 Eu2 N12 136.42(17) . . ?
O1 Eu2 N12 74.27(16) . . ?
OW1 Eu2 N12 76.24(17) . . ?
N11 Eu2 N12 60.26(18) . . ?
N8 Eu2 N12 121.78(18) . . ?
N7 Eu2 N12 60.93(18) . . ?
N10 Eu2 N12 111.48(18) . . ?
N9 Eu2 N12 147.95(17) . . ?
O2 Eu2 Eu1 34.18(12) . . ?
O1 Eu2 Eu1 33.95(10) . . ?
OW1 Eu2 Eu1 178.01(14) . . ?
N11 Eu2 Eu1 85.88(13) . . ?
N8 Eu2 Eu1 87.54(12) . . ?
N7 Eu2 Eu1 101.51(12) . . ?
N10 Eu2 Eu1 101.74(12) . . ?
N9 Eu2 Eu1 106.38(12) . . ?
N12 Eu2 Eu1 105.66(12) . . ?
Eu2 O1 Eu1 112.83(17) . . ?
Eu2 O2 Eu1 112.74(19) . . ?
N01 O11 Eu1 96.3(4) . . ?
N01 O12 Eu1 95.9(4) . . ?
O13 N01 O11 121.2(6) . . ?
O13 N01 O12 120.8(7) . . ?
O11 N01 O12 118.0(6) . . ?
O13 N01 Eu1 173.7(4) . . ?
O11 N01 Eu1 59.1(3) . . ?
O12 N01 Eu1 59.4(3) . . ?
O23 N02 O22 119.7(6) . . ?
O23 N02 O21 120.5(7) . . ?
O22 N02 O21 119.8(7) . . ?
O32 N03 O33 120.8(7) . . ?
O32 N03 O31 120.3(7) . . ?
O33 N03 O31 118.8(7) . . ?
O42 N04 O41 131.4(18) . . ?
O42 N04 O43 117.0(15) . . ?
O41 N04 O43 110.7(13) . . ?
C5 N1 C1 117.8(6) . . ?
C5 N1 Eu1 120.5(4) . . ?
C1 N1 Eu1 121.6(4) . . ?
C6 N2 C7 120.4(6) . . ?
C6 N2 Eu1 122.4(5) . . ?
C7 N2 Eu1 116.7(4) . . ?
C13 N3 C12 119.0(6) . . ?
C13 N3 Eu1 120.8(5) . . ?
C12 N3 Eu1 119.6(4) . . ?
C14 N4 C18 117.3(6) . . ?
C14 N4 Eu1 122.3(5) . . ?
C18 N4 Eu1 120.3(4) . . ?
C19 N5 C20 119.4(6) . . ?
C19 N5 Eu1 121.4(5) . . ?
C20 N5 Eu1 118.7(4) . . ?
C26 N6 C25 119.8(6) . . ?
C26 N6 Eu1 120.1(5) . . ?
C25 N6 Eu1 119.5(4) . . ?
C35 N7 C31 117.1(6) . . ?
C35 N7 Eu2 120.9(4) . . ?
C31 N7 Eu2 121.1(5) . . ?
C36 N8 C37 120.2(6) . . ?
C36 N8 Eu2 122.2(5) . . ?
C37 N8 Eu2 117.4(4) . . ?
C43 N9 C42 119.2(6) . . ?
C43 N9 Eu2 120.0(5) . . ?
C42 N9 Eu2 120.6(4) . . ?
C44 N10 C48 117.4(7) . . ?
C44 N10 Eu2 121.3(5) . . ?
C48 N10 Eu2 120.8(5) . . ?
C49 N11 C50 120.4(6) . . ?
C49 N11 Eu2 122.3(5) . . ?
C50 N11 Eu2 117.2(4) . . ?
C56 N12 C55 118.7(5) . . ?
C56 N12 Eu2 118.6(5) . . ?
C55 N12 Eu2 121.0(4) . . ?
N1 C1 C2 122.8(7) . . ?
N1 C1 C26 116.7(6) . . ?
C2 C1 C26 120.4(7) . . ?
C3 C2 C1 118.9(7) . . ?
C4 C3 C2 118.7(7) . . ?
C3 C4 C5 118.7(7) . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 121.1(6) . . ?
N2 C6 C5 120.2(7) . . ?
N2 C7 C12 106.1(5) . . ?
N2 C7 C8 115.0(6) . . ?
C12 C7 C8 111.3(6) . . ?
C9 C8 C7 111.0(6) . . ?
C8 C9 C10 109.8(6) . . ?
C11 C10 C9 110.0(6) . . ?
C10 C11 C12 112.7(6) . . ?
N3 C12 C11 114.8(6) . . ?
N3 C12 C7 106.4(5) . . ?
C11 C12 C7 112.2(6) . . ?
N3 C13 C14 119.3(6) . . ?
N4 C14 C15 123.8(7) . . ?
N4 C14 C13 116.5(6) . . ?
C15 C14 C13 119.7(6) . . ?
C14 C15 C16 118.5(7) . . ?
C17 C16 C15 118.3(7) . . ?
C16 C17 C18 119.0(7) . . ?
N4 C18 C17 122.9(7) . . ?
N4 C18 C19 116.3(6) . . ?
C17 C18 C19 120.8(7) . . ?
N5 C19 C18 120.1(7) . . ?
N5 C20 C21 116.9(6) . . ?
N5 C20 C25 106.1(6) . . ?
C21 C20 C25 111.1(6) . . ?
C22 C21 C20 112.2(6) . . ?
C21 C22 C23 109.6(7) . . ?
C24 C23 C22 109.9(6) . . ?
C23 C24 C25 112.2(6) . . ?
N6 C25 C24 115.1(6) . . ?
N6 C25 C20 106.4(5) . . ?
C24 C25 C20 112.7(6) . . ?
N6 C26 C1 121.0(7) . . ?
N7 C31 C32 123.1(7) . . ?
N7 C31 C56 116.8(6) . . ?
C32 C31 C56 120.1(6) . . ?
C33 C32 C31 118.9(7) . . ?
C32 C33 C34 118.8(7) . . ?
C33 C34 C35 117.6(7) . . ?
N7 C35 C34 124.4(7) . . ?
N7 C35 C36 116.0(6) . . ?
C34 C35 C36 119.6(7) . . ?
N8 C36 C35 119.6(6) . . ?
N8 C37 C38 115.7(6) . . ?
N8 C37 C42 105.5(5) . . ?
C38 C37 C42 112.5(6) . . ?
C39 C38 C37 110.3(6) . . ?
C40 C39 C38 110.7(6) . . ?
C39 C40 C41 110.3(6) . . ?
C42 C41 C40 112.3(6) . . ?
N9 C42 C41 114.9(6) . . ?
N9 C42 C37 106.2(6) . . ?
C41 C42 C37 112.0(6) . . ?
N9 C43 C44 121.2(7) . . ?
N10 C44 C45 122.7(7) . . ?
N10 C44 C43 116.5(6) . . ?
C45 C44 C43 120.8(6) . . ?
C46 C45 C44 119.7(7) . . ?
C45 C46 C47 117.8(7) . . ?
C46 C47 C48 119.5(7) . . ?
N10 C48 C47 123.0(7) . . ?
N10 C48 C49 115.4(6) . . ?
C47 C48 C49 121.6(7) . . ?
N11 C49 C48 120.3(7) . . ?
N11 C50 C51 116.1(6) . . ?
N11 C50 C55 106.1(6) . . ?
C51 C50 C55 111.7(6) . . ?
C52 C51 C50 109.9(6) . . ?
C51 C52 C53 109.6(6) . . ?
C52 C53 C54 110.3(6) . . ?
C53 C54 C55 113.4(6) . . ?
N12 C55 C54 116.2(6) . . ?
N12 C55 C50 106.3(5) . . ?
C54 C55 C50 111.1(6) . . ?
N12 C56 C31 121.7(6) . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.123
# start Validation Reply Form
_vrf_PLAT430_eu18                
;
PROBLEM: Short Inter D...A Contact  Ow5      ..Ow82     .       2.47 Ang.  
RESPONSE: Ow81 and Ow82 are two positions of a disordered water molecule
;
_vrf_PLAT043_eu18                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      16.10 Check 
RESPONSE: This is due to absence of hydrogen atoms belonging to water molecules in the atom list. These H atoms have not been found.
;
_vrf_PLAT306_eu18                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check 
RESPONSE: The respective H atoms have not been found.
;
_vrf_PLAT910_eu18                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Due to technical reasons
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_yb18
_database_code_depnum_ccdc_archive 'CCDC 1894889'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H82 N17 Na O25 Yb2'
_chemical_formula_weight         1738.43

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   14.129(3)
_cell_length_b                   15.027(3)
_cell_length_c                   16.584(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.97(2)
_cell_angle_gamma                90
_cell_volume                     3309.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7437
_cell_measurement_theta_min      2.8723
_cell_measurement_theta_max      28.7994

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6369
_exptl_crystal_size_mid          0.3365
_exptl_crystal_size_min          0.1234
_exptl_absorpt_coefficient_mu    2.909
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            17445
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         28.863
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_point_group_measured_fraction_full 0.801
_reflns_number_total             11754
_reflns_number_gt                10794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.484
_reflns_Friedel_fraction_max     0.458
_reflns_Friedel_fraction_full    0.587

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.0d (Klaus Brandenburg)'
_computing_publication_material  'publCIF 1.9.5_c (S. P. Westrip)'
_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)+(0.0332P)²+1.0639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11754
_refine_ls_number_parameters     931
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_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
Yb1 Yb 0.88386(2) 0.75576(2) 0.81771(2) 0.00789(12) Uani 1 1 d . . . . .
Yb2 Yb 0.61965(2) 0.74418(2) 0.68110(2) 0.00755(12) Uani 1 1 d . . . . .
Na Na 0.25465(16) 0.3445(2) 0.75022(14) 0.0220(6) Uani 1 1 d . . . . .
O1 O 0.7774(3) 0.7559(4) 0.6851(2) 0.0093(10) Uani 1 1 d . . . . .
H1T H 0.794665 0.759956 0.640910 0.011 Uiso 1 1 calc R U . . .
O2 O 0.7265(3) 0.7477(4) 0.8141(2) 0.0109(9) Uani 1 1 d . . . . .
H2T H 0.709158 0.746190 0.858408 0.013 Uiso 1 1 calc R U . . .
OW1 O 1.0485(3) 0.7598(4) 0.9035(3) 0.0151(11) Uani 1 1 d D . . . .
OW2 O 0.4555(3) 0.7423(5) 0.5953(3) 0.0148(11) Uani 1 1 d D . . . .
OW3 O 0.3760(3) 0.7675(4) 0.4267(3) 0.0201(14) Uani 1 1 d . . . . .
OW4 O 0.8718(3) 1.2457(5) 0.9266(3) 0.0173(10) Uani 1 1 d D . . . .
OW5 O 0.0979(4) 0.2789(4) 0.7226(3) 0.0289(13) Uani 1 1 d D . . . .
OW6 O 0.4049(3) 0.2680(3) 0.7745(3) 0.0250(12) Uani 1 1 d . . . . .
O11 O 0.6604(3) 1.2450(5) 0.8422(3) 0.0193(11) Uani 1 1 d . . . . .
O12 O 0.5623(3) 1.2224(4) 0.7108(3) 0.0185(14) Uani 1 1 d . . . . .
O13 O 0.7113(3) 1.1624(4) 0.7574(3) 0.0163(11) Uani 1 1 d . . . . .
O21 O 0.8385(3) 0.2691(4) 0.6517(3) 0.0198(13) Uani 1 1 d . . . . .
O22 O 0.7883(3) 0.3389(4) 0.7442(3) 0.0161(11) Uani 1 1 d . . . . .
O23 O 0.9361(3) 0.2760(4) 0.7862(3) 0.0273(17) Uani 1 1 d . . . . .
O31 O 0.8437(3) 0.7656(6) 0.5300(3) 0.039(2) Uani 1 1 d . . . . .
O32 O 0.9372(5) 0.7501(7) 0.4537(4) 0.074(3) Uani 1 1 d . . . . .
O33 O 0.7984(4) 0.8236(4) 0.4037(3) 0.0392(15) Uani 1 1 d . . . . .
O41 O 0.7339(3) 1.1286(4) 0.2454(3) 0.0223(11) Uani 1 1 d . . . . .
O42 O 0.7225(4) 1.0074(4) 0.3122(3) 0.0293(12) Uani 1 1 d . . . . .
O43 O 0.7535(4) 1.0003(3) 0.1931(3) 0.0276(12) Uani 1 1 d . . . . .
O51 O 0.6592(3) 0.7453(6) 0.9740(3) 0.0307(14) Uani 1 1 d . . . . .
O52 O 0.5611(4) 0.7353(6) 1.0495(3) 0.0440(18) Uani 1 1 d . . . . .
O53 O 0.7053(4) 0.8012(5) 1.1012(4) 0.055(2) Uani 1 1 d . . . . .
O01 O 1.2191(3) 0.7233(4) 0.8760(3) 0.0269(15) Uani 1 1 d D . . . .
O02 O 0.2869(3) 0.7450(4) 0.6331(3) 0.0221(12) Uani 1 1 d . . . . .
N1 N 0.9636(3) 0.6387(3) 0.7410(3) 0.0107(10) Uani 1 1 d . . . . .
N2 N 0.9925(3) 0.8129(3) 0.7197(3) 0.0096(10) Uani 1 1 d . . . . .
N3 N 0.8801(4) 0.9237(3) 0.7746(3) 0.0105(10) Uani 1 1 d . . . . .
N4 N 0.8748(4) 0.8759(3) 0.9288(3) 0.0107(10) Uani 1 1 d . . . . .
N5 N 0.8916(3) 0.7036(3) 0.9760(3) 0.0108(10) Uani 1 1 d . . . . .
N6 N 0.8689(4) 0.5882(4) 0.8486(3) 0.0120(11) Uani 1 1 d . . . . .
N7 N 0.5587(4) 0.6102(3) 0.7529(3) 0.0113(10) Uani 1 1 d . . . . .
N8 N 0.5043(3) 0.7765(3) 0.7791(3) 0.0090(10) Uani 1 1 d . . . . .
N9 N 0.6016(4) 0.9057(3) 0.7297(3) 0.0101(10) Uani 1 1 d . . . . .
N10 N 0.6143(3) 0.8743(3) 0.5750(3) 0.0109(10) Uani 1 1 d . . . . .
N11 N 0.6157(3) 0.7061(3) 0.5198(3) 0.0108(10) Uani 1 1 d . . . . .
N12 N 0.6567(3) 0.5825(4) 0.6434(3) 0.0114(11) Uani 1 1 d . . . . .
N01 N 0.6461(4) 1.2090(4) 0.7710(4) 0.0137(13) Uani 1 1 d . . . . .
N02 N 0.8528(4) 0.2943(5) 0.7268(4) 0.0163(14) Uani 1 1 d . . . . .
N03 N 0.8593(4) 0.7800(4) 0.4624(4) 0.0235(15) Uani 1 1 d . . . . .
N04 N 0.7363(4) 1.0447(5) 0.2503(3) 0.0201(13) Uani 1 1 d . . . . .
N05 N 0.6421(4) 0.7614(4) 1.0417(3) 0.0210(14) Uani 1 1 d . . . . .
C1 C 0.9514(4) 0.5513(4) 0.7496(4) 0.0128(13) Uani 1 1 d . . . . .
C2 C 0.9820(4) 0.4856(4) 0.7055(4) 0.0165(14) Uani 1 1 d . . . . .
H2 H 0.973924 0.425864 0.716204 0.020 Uiso 1 1 calc R U . . .
C3 C 1.0252(5) 0.5106(4) 0.6445(4) 0.0179(14) Uani 1 1 d . . . . .
H3 H 1.045093 0.468339 0.612551 0.021 Uiso 1 1 calc R U . . .
C4 C 1.0372(5) 0.6007(5) 0.6339(4) 0.0146(15) Uani 1 1 d . . . . .
H4 H 1.065102 0.620485 0.593758 0.017 Uiso 1 1 calc R U . . .
C5 C 1.0072(4) 0.6612(5) 0.6836(4) 0.0124(14) Uani 1 1 d . . . . .
C6 C 1.0211(4) 0.7581(5) 0.6751(4) 0.0136(13) Uani 1 1 d . . . . .
H6 H 1.051121 0.778569 0.636675 0.016 Uiso 1 1 calc R U . . .
C7 C 1.0014(5) 0.9082(5) 0.7041(4) 0.0140(15) Uani 1 1 d . . . . .
H7 H 1.050820 0.933295 0.756012 0.017 Uiso 1 1 calc R U . . .
C8 C 1.0343(5) 0.9332(5) 0.6289(4) 0.0174(16) Uani 1 1 d . . . . .
H8A H 1.101847 0.910848 0.639194 0.021 Uiso 1 1 calc R U . . .
H8B H 0.989770 0.905053 0.577264 0.021 Uiso 1 1 calc R U . . .
C9 C 1.0333(5) 1.0333(5) 0.6150(4) 0.0254(16) Uani 1 1 d . . . . .
H9A H 1.080671 1.061808 0.664987 0.031 Uiso 1 1 calc R U . . .
H9B H 1.053230 1.046480 0.565831 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9281(5) 1.0684(5) 0.5998(4) 0.0264(16) Uani 1 1 d . . . . .
H10A H 0.880988 1.040062 0.549531 0.032 Uiso 1 1 calc R U . . .
H10B H 0.926418 1.131975 0.589482 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8972(5) 1.0495(4) 0.6778(4) 0.0183(14) Uani 1 1 d . . . . .
H11A H 0.829981 1.072548 0.667711 0.022 Uiso 1 1 calc R U . . .
H11B H 0.943064 1.079460 0.727649 0.022 Uiso 1 1 calc R U . . .
C12 C 0.8988(4) 0.9490(4) 0.6949(4) 0.0121(12) Uani 1 1 d . . . . .
H12 H 0.847531 0.920602 0.646177 0.015 Uiso 1 1 calc R U . . .
C13 C 0.8638(5) 0.9847(7) 0.8215(5) 0.0142(18) Uani 1 1 d . . . . .
H13 H 0.854503 1.043184 0.802025 0.017 Uiso 1 1 calc R U . . .
C14 C 0.8599(4) 0.9622(4) 0.9065(4) 0.0138(13) Uani 1 1 d . . . . .
C15 C 0.8480(4) 1.0287(4) 0.9601(4) 0.0146(13) Uani 1 1 d . . . . .
H15 H 0.837384 1.087351 0.941202 0.018 Uiso 1 1 calc R U . . .
C16 C 0.8521(5) 1.0063(4) 1.0428(4) 0.0181(14) Uani 1 1 d . . . . .
H16 H 0.845425 1.049410 1.080738 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8663(5) 0.9179(5) 1.0665(4) 0.0176(15) Uani 1 1 d . . . . .
H17 H 0.869217 0.900420 1.121122 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8761(5) 0.8554(5) 1.0086(4) 0.0108(15) Uani 1 1 d . . . . .
C19 C 0.8830(4) 0.7600(5) 1.0299(4) 0.0105(15) Uani 1 1 d . . . . .
H19 H 0.881094 0.741129 1.082722 0.013 Uiso 1 1 calc R U . . .
C20 C 0.8885(5) 0.6085(5) 0.9964(4) 0.0113(14) Uani 1 1 d . . . . .
H20 H 0.957235 0.585300 1.011500 0.014 Uiso 1 1 calc R U . . .
C21 C 0.8512(5) 0.5864(5) 1.0709(4) 0.0134(14) Uani 1 1 d . . . . .
H21A H 0.899045 0.609357 1.123852 0.016 Uiso 1 1 calc R U . . .
H21B H 0.787296 0.615920 1.061428 0.016 Uiso 1 1 calc R U . . .
C22 C 0.8382(5) 0.4870(4) 1.0805(4) 0.0171(14) Uani 1 1 d . . . . .
H22A H 0.808822 0.476931 1.124787 0.021 Uiso 1 1 calc R U . . .
H22B H 0.903578 0.458311 1.098379 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7708(4) 0.4459(4) 0.9968(4) 0.0171(13) Uani 1 1 d . . . . .
H23A H 0.704097 0.471899 0.980303 0.021 Uiso 1 1 calc R U . . .
H23B H 0.764798 0.382354 1.004261 0.021 Uiso 1 1 calc R U . . .
C24 C 0.8166(5) 0.4630(4) 0.9265(4) 0.0132(13) Uani 1 1 d . . . . .
H24A H 0.882959 0.436120 0.942727 0.016 Uiso 1 1 calc R U . . .
H24B H 0.774576 0.436056 0.873138 0.016 Uiso 1 1 calc R U . . .
C25 C 0.8246(4) 0.5623(4) 0.9142(3) 0.0089(12) Uani 1 1 d . . . . .
H25 H 0.756556 0.587362 0.897116 0.011 Uiso 1 1 calc R U . . .
C26 C 0.9013(5) 0.5275(6) 0.8117(4) 0.0111(16) Uani 1 1 d . . . . .
H26 H 0.893558 0.468035 0.823730 0.013 Uiso 1 1 calc R U . . .
C31 C 0.5842(4) 0.5254(4) 0.7420(4) 0.0142(13) Uani 1 1 d . . . . .
C32 C 0.5624(5) 0.4527(5) 0.7841(4) 0.0182(14) Uani 1 1 d . . . . .
H32 H 0.578809 0.395405 0.772204 0.022 Uiso 1 1 calc R U . . .
C33 C 0.5154(5) 0.4666(4) 0.8446(4) 0.0168(14) Uani 1 1 d . . . . .
H33 H 0.500427 0.419523 0.874552 0.020 Uiso 1 1 calc R U . . .
C34 C 0.4922(5) 0.5535(5) 0.8580(4) 0.0184(16) Uani 1 1 d . . . . .
H34 H 0.462656 0.565798 0.899011 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5124(5) 0.6218(5) 0.8111(4) 0.0114(14) Uani 1 1 d . . . . .
C36 C 0.4847(4) 0.7143(5) 0.8221(4) 0.0122(14) Uani 1 1 d . . . . .
H36 H 0.452489 0.727104 0.861114 0.015 Uiso 1 1 calc R U . . .
C37 C 0.4799(5) 0.8680(4) 0.7953(4) 0.0124(14) Uani 1 1 d . . . . .
H37 H 0.429128 0.890171 0.742645 0.015 Uiso 1 1 calc R U . . .
C38 C 0.4390(5) 0.8813(5) 0.8683(4) 0.0148(15) Uani 1 1 d . . . . .
H38A H 0.483571 0.852514 0.919581 0.018 Uiso 1 1 calc R U . . .
H38B H 0.373412 0.853285 0.853410 0.018 Uiso 1 1 calc R U . . .
C39 C 0.4293(5) 0.9803(4) 0.8873(4) 0.0197(14) Uani 1 1 d . . . . .
H39A H 0.380747 1.008535 0.837794 0.024 Uiso 1 1 calc R U . . .
H39B H 0.405371 0.986141 0.935364 0.024 Uiso 1 1 calc R U . . .
C40 C 0.5315(5) 1.0266(4) 0.9086(4) 0.0183(14) Uani 1 1 d . . . . .
H40A H 0.525171 1.088894 0.921173 0.022 Uiso 1 1 calc R U . . .
H40B H 0.579894 0.999323 0.958920 0.022 Uiso 1 1 calc R U . . .
C41 C 0.5681(5) 1.0184(4) 0.8329(4) 0.0158(13) Uani 1 1 d . . . . .
H41A H 0.633034 1.047384 0.846719 0.019 Uiso 1 1 calc R U . . .
H41B H 0.521205 1.048684 0.783750 0.019 Uiso 1 1 calc R U . . .
C42 C 0.5778(4) 0.9215(4) 0.8094(4) 0.0096(12) Uani 1 1 d . . . . .
H42 H 0.631278 0.894091 0.857225 0.011 Uiso 1 1 calc R U . . .
C43 C 0.6108(5) 0.9730(7) 0.6872(5) 0.0138(19) Uani 1 1 d . . . . .
H43 H 0.611607 1.029981 0.709261 0.017 Uiso 1 1 calc R U . . .
C44 C 0.6202(4) 0.9598(4) 0.6017(4) 0.0122(13) Uani 1 1 d . . . . .
C45 C 0.6282(4) 1.0321(5) 0.5519(4) 0.0160(14) Uani 1 1 d . . . . .
H45 H 0.632753 1.089640 0.573489 0.019 Uiso 1 1 calc R U . . .
C46 C 0.6292(5) 1.0171(5) 0.4700(4) 0.0184(14) Uani 1 1 d . . . . .
H46 H 0.633297 1.064240 0.434930 0.022 Uiso 1 1 calc R U . . .
C47 C 0.6238(5) 0.9305(5) 0.4417(4) 0.0175(16) Uani 1 1 d . . . . .
H47 H 0.624855 0.918226 0.387030 0.021 Uiso 1 1 calc R U . . .
C49 C 0.6179(4) 0.7686(5) 0.4694(4) 0.0124(17) Uani 1 1 d . . . . .
H49 H 0.620189 0.755412 0.415312 0.015 Uiso 1 1 calc R U . . .
C48 C 0.6169(5) 0.8611(5) 0.4955(4) 0.0106(15) Uani 1 1 d . . . . .
C50 C 0.6282(5) 0.6138(5) 0.4950(5) 0.0118(15) Uani 1 1 d . . . . .
H50 H 0.562795 0.584235 0.481683 0.014 Uiso 1 1 calc R U . . .
C51 C 0.6610(5) 0.6028(5) 0.4170(4) 0.0163(14) Uani 1 1 d . . . . .
H51A H 0.720464 0.638880 0.424782 0.020 Uiso 1 1 calc R U . . .
H51B H 0.607980 0.624526 0.366479 0.020 Uiso 1 1 calc R U . . .
C52 C 0.6845(5) 0.5063(4) 0.4021(4) 0.0211(15) Uani 1 1 d . . . . .
H52A H 0.623107 0.471441 0.386317 0.025 Uiso 1 1 calc R U . . .
H52B H 0.710589 0.503565 0.355119 0.025 Uiso 1 1 calc R U . . .
C53 C 0.7612(5) 0.4674(4) 0.4823(4) 0.0207(15) Uani 1 1 d . . . . .
H53A H 0.824118 0.499907 0.496267 0.025 Uiso 1 1 calc R U . . .
H53B H 0.774107 0.405714 0.472195 0.025 Uiso 1 1 calc R U . . .
C54 C 0.7216(5) 0.4732(4) 0.5568(4) 0.0164(13) Uani 1 1 d . . . . .
H54A H 0.660076 0.438827 0.543282 0.020 Uiso 1 1 calc R U . . .
H54B H 0.770751 0.447681 0.607664 0.020 Uiso 1 1 calc R U . . .
C55 C 0.7009(4) 0.5686(4) 0.5750(4) 0.0109(12) Uani 1 1 d . . . . .
H55 H 0.764855 0.601021 0.591564 0.013 Uiso 1 1 calc R U . . .
C56 C 0.6349(5) 0.5145(7) 0.6786(4) 0.0136(19) Uani 1 1 d . . . . .
H56 H 0.650941 0.457971 0.664354 0.016 Uiso 1 1 calc R U . . .
C01 C 1.2990(5) 0.6987(5) 0.9533(4) 0.0254(16) Uani 1 1 d . . . . .
H01A H 1.277102 0.706826 1.001575 0.038 Uiso 1 1 calc R U . . .
H01B H 1.356744 0.735464 0.959976 0.038 Uiso 1 1 calc R U . . .
H01C H 1.316434 0.637426 0.949857 0.038 Uiso 1 1 calc R U . . .
C02 C 0.2146(6) 0.7187(6) 0.5541(5) 0.045(2) Uani 1 1 d . . . . .
H02A H 0.157477 0.757673 0.540251 0.068 Uiso 1 1 calc R U . . .
H02B H 0.193592 0.658743 0.558747 0.068 Uiso 1 1 calc R U . . .
H02C H 0.243838 0.721814 0.509720 0.068 Uiso 1 1 calc R U . . .
H1W1 H 1.075(4) 0.762(6) 0.9618(13) 0.03(2) Uiso 1 1 d D . . . .
H2W1 H 1.101(2) 0.741(8) 0.887(4) 0.12(5) Uiso 1 1 d D . . . .
H1W2 H 0.439(5) 0.759(8) 0.539(3) 0.08(4) Uiso 1 1 d D . . . .
H2W2 H 0.395(2) 0.732(6) 0.602(4) 0.03(2) Uiso 1 1 d D . . . .
H1W4 H 0.901(3) 1.251(4) 0.886(2) 0.003(14) Uiso 1 1 d D . . . .
H2W4 H 0.807(2) 1.230(5) 0.898(3) 0.05(3) Uiso 1 1 d D . . . .
H1W5 H 0.043(5) 0.286(13) 0.738(7) 0.28(11) Uiso 1 1 d D . . . .
H2W5 H 0.073(7) 0.256(6) 0.669(3) 0.09(4) Uiso 1 1 d D . . . .
HO01 H 1.228(7) 0.692(6) 0.832(4) 0.09(4) Uiso 1 1 d 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
Yb1 O1 2.200(4) . yes
Yb1 O2 2.207(4) . yes
Yb1 OW1 2.275(4) . yes
Yb1 N6 2.592(5) . yes
Yb1 N4 2.614(5) . yes
Yb1 N3 2.619(5) . yes
Yb1 N1 2.639(5) . yes
Yb1 N5 2.706(5) . yes
Yb1 N2 2.727(5) . yes
Yb1 Yb2 3.6498(10) . yes
Yb2 O2 2.207(4) . yes
Yb2 O1 2.214(4) . yes
Yb2 OW2 2.269(4) . yes
Yb2 N9 2.598(5) . yes
Yb2 N12 2.606(5) . yes
Yb2 N10 2.614(5) . yes
Yb2 N7 2.630(5) . yes
Yb2 N8 2.710(5) . yes
Yb2 N11 2.717(5) . yes
Na OW5 2.322(5) . ?
Na OW6 2.325(5) . ?
Na O53 2.421(6) 2_647 ?
Na O33 2.422(6) 2_646 ?
Na O43 2.540(6) 2_646 ?
Na O42 2.720(6) 2_646 ?
Na N04 3.011(8) 2_646 ?
O11 N01 1.251(7) . ?
O12 N01 1.278(7) . ?
O13 N01 1.238(7) . ?
O21 N02 1.251(7) . ?
O22 N02 1.242(7) . ?
O23 N02 1.280(7) . ?
O31 N03 1.234(7) . ?
O32 N03 1.243(8) . ?
O33 N03 1.244(7) . ?
O41 N04 1.263(8) . ?
O42 N04 1.241(7) . ?
O43 N04 1.250(7) . ?
O51 N05 1.250(7) . ?
O52 N05 1.257(7) . ?
O53 N05 1.236(7) . ?
O01 C01 1.436(8) . ?
O02 C02 1.414(9) . ?
N1 C1 1.338(8) . ?
N1 C5 1.342(8) . ?
N2 C6 1.263(8) . ?
N2 C7 1.468(8) . ?
N3 C13 1.272(10) . ?
N3 C12 1.483(7) . ?
N4 C14 1.345(8) . ?
N4 C18 1.353(8) . ?
N5 C19 1.267(8) . ?
N5 C20 1.473(8) . ?
N6 C26 1.267(10) . ?
N6 C25 1.480(7) . ?
N7 C35 1.349(8) . ?
N7 C31 1.354(8) . ?
N8 C36 1.262(8) . ?
N8 C37 1.464(8) . ?
N9 C43 1.263(11) . ?
N9 C42 1.490(7) . ?
N10 C48 1.347(8) . ?
N10 C44 1.352(8) . ?
N11 C49 1.265(8) . ?
N11 C50 1.474(8) . ?
N12 C56 1.265(10) . ?
N12 C55 1.485(7) . ?
C1 C2 1.382(8) . ?
C1 C26 1.479(9) . ?
C2 C3 1.400(9) . ?
C3 C4 1.383(9) . ?
C4 C5 1.388(9) . ?
C5 C6 1.481(9) . ?
C7 C8 1.520(9) . ?
C7 C12 1.533(8) . ?
C8 C9 1.520(9) . ?
C9 C10 1.515(9) . ?
C10 C11 1.525(9) . ?
C11 C12 1.535(9) . ?
C13 C14 1.469(9) . ?
C14 C15 1.385(9) . ?
C15 C16 1.395(9) . ?
C16 C17 1.380(10) . ?
C17 C18 1.383(10) . ?
C18 C19 1.472(10) . ?
C20 C25 1.522(8) . ?
C20 C21 1.536(9) . ?
C21 C22 1.520(9) . ?
C22 C23 1.520(9) . ?
C23 C24 1.536(8) . ?
C24 C25 1.516(8) . ?
C31 C32 1.387(9) . ?
C31 C56 1.470(9) . ?
C32 C33 1.394(9) . ?
C33 C34 1.383(10) . ?
C34 C35 1.375(10) . ?
C35 C36 1.473(9) . ?
C37 C38 1.523(9) . ?
C37 C42 1.547(8) . ?
C38 C39 1.536(9) . ?
C39 C40 1.531(8) . ?
C40 C41 1.518(8) . ?
C41 C42 1.525(8) . ?
C43 C44 1.481(9) . ?
C44 C45 1.392(9) . ?
C45 C46 1.382(9) . ?
C46 C47 1.377(10) . ?
C47 C48 1.397(10) . ?
C49 C48 1.458(9) . ?
C50 C51 1.526(10) . ?
C50 C55 1.531(9) . ?
C51 C52 1.526(9) . ?
C52 C53 1.517(9) . ?
C53 C54 1.523(9) . ?
C54 C55 1.514(8) . ?

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 Yb1 O2 68.56(13) . . ?
O1 Yb1 OW1 146.01(14) . . ?
O2 Yb1 OW1 145.43(14) . . ?
O1 Yb1 N6 97.16(19) . . ?
O2 Yb1 N6 78.64(19) . . ?
OW1 Yb1 N6 92.13(19) . . ?
O1 Yb1 N4 121.51(18) . . ?
O2 Yb1 N4 76.43(18) . . ?
OW1 Yb1 N4 79.99(17) . . ?
N6 Yb1 N4 120.31(16) . . ?
O1 Yb1 N3 77.45(19) . . ?
O2 Yb1 N3 96.8(2) . . ?
OW1 Yb1 N3 93.79(19) . . ?
N6 Yb1 N3 174.03(14) . . ?
N4 Yb1 N3 61.68(16) . . ?
O1 Yb1 N1 77.15(16) . . ?
O2 Yb1 N1 122.86(19) . . ?
OW1 Yb1 N1 78.81(17) . . ?
N6 Yb1 N1 61.60(16) . . ?
N4 Yb1 N1 158.78(15) . . ?
N3 Yb1 N1 118.89(15) . . ?
O1 Yb1 N5 139.25(15) . . ?
O2 Yb1 N5 73.56(14) . . ?
OW1 Yb1 N5 72.95(15) . . ?
N6 Yb1 N5 60.40(16) . . ?
N4 Yb1 N5 60.77(16) . . ?
N3 Yb1 N5 122.31(16) . . ?
N1 Yb1 N5 113.08(15) . . ?
O1 Yb1 N2 74.69(14) . . ?
O2 Yb1 N2 140.18(15) . . ?
OW1 Yb1 N2 72.61(15) . . ?
N6 Yb1 N2 121.59(15) . . ?
N4 Yb1 N2 112.06(16) . . ?
N3 Yb1 N2 59.80(15) . . ?
N1 Yb1 N2 60.19(15) . . ?
N5 Yb1 N2 145.55(13) . . ?
O1 Yb1 Yb2 34.34(9) . . ?
O2 Yb1 Yb2 34.24(10) . . ?
OW1 Yb1 Yb2 178.77(16) . . ?
N6 Yb1 Yb2 86.64(10) . . ?
N4 Yb1 Yb2 100.64(11) . . ?
N3 Yb1 Yb2 87.44(10) . . ?
N1 Yb1 Yb2 100.58(10) . . ?
N5 Yb1 Yb2 106.41(10) . . ?
N2 Yb1 Yb2 108.04(9) . . ?
O2 Yb2 O1 68.31(13) . . ?
O2 Yb2 OW2 146.14(14) . . ?
O1 Yb2 OW2 145.34(14) . . ?
O2 Yb2 N9 76.91(19) . . ?
O1 Yb2 N9 96.93(19) . . ?
OW2 Yb2 N9 91.07(19) . . ?
O2 Yb2 N12 97.91(19) . . ?
O1 Yb2 N12 78.40(19) . . ?
OW2 Yb2 N12 94.81(19) . . ?
N9 Yb2 N12 174.11(14) . . ?
O2 Yb2 N10 120.48(19) . . ?
O1 Yb2 N10 76.01(17) . . ?
OW2 Yb2 N10 78.39(18) . . ?
N9 Yb2 N10 61.71(15) . . ?
N12 Yb2 N10 119.88(16) . . ?
O2 Yb2 N7 77.51(18) . . ?
O1 Yb2 N7 121.98(18) . . ?
OW2 Yb2 N7 81.47(18) . . ?
N9 Yb2 N7 119.54(16) . . ?
N12 Yb2 N7 61.22(16) . . ?
N10 Yb2 N7 159.86(15) . . ?
O2 Yb2 N8 75.07(13) . . ?
O1 Yb2 N8 140.65(14) . . ?
OW2 Yb2 N8 71.52(14) . . ?
N9 Yb2 N8 60.24(15) . . ?
N12 Yb2 N8 121.49(16) . . ?
N10 Yb2 N8 112.59(15) . . ?
N7 Yb2 N8 60.56(15) . . ?
O2 Yb2 N11 139.99(14) . . ?
O1 Yb2 N11 74.23(14) . . ?
OW2 Yb2 N11 72.98(14) . . ?
N9 Yb2 N11 122.07(16) . . ?
N12 Yb2 N11 60.37(16) . . ?
N10 Yb2 N11 60.60(16) . . ?
N7 Yb2 N11 112.63(15) . . ?
N8 Yb2 N11 144.47(13) . . ?
O2 Yb2 Yb1 34.24(9) . . ?
O1 Yb2 Yb1 34.09(9) . . ?
OW2 Yb2 Yb1 177.95(17) . . ?
N9 Yb2 Yb1 87.18(10) . . ?
N12 Yb2 Yb1 86.95(10) . . ?
N10 Yb2 Yb1 99.82(10) . . ?
N7 Yb2 Yb1 100.32(10) . . ?
N8 Yb2 Yb1 108.44(10) . . ?
N11 Yb2 Yb1 107.09(10) . . ?
OW5 Na OW6 125.2(2) . . ?
OW5 Na O53 87.8(2) . 2_647 ?
OW6 Na O53 78.95(19) . 2_647 ?
OW5 Na O33 78.85(19) . 2_646 ?
OW6 Na O33 93.1(2) . 2_646 ?
O53 Na O33 156.7(3) 2_647 2_646 ?
OW5 Na O43 107.7(2) . 2_646 ?
OW6 Na O43 123.07(19) . 2_646 ?
O53 Na O43 84.0(2) 2_647 2_646 ?
O33 Na O43 118.2(2) 2_646 2_646 ?
OW5 Na O42 122.4(2) . 2_646 ?
OW6 Na O42 106.94(18) . 2_646 ?
O53 Na O42 127.8(2) 2_647 2_646 ?
O33 Na O42 75.49(19) 2_646 2_646 ?
O43 Na O42 48.51(17) 2_646 2_646 ?
OW5 Na N04 117.5(2) . 2_646 ?
OW6 Na N04 117.21(18) . 2_646 ?
O53 Na N04 106.0(2) 2_647 2_646 ?
O33 Na N04 97.1(2) 2_646 2_646 ?
O43 Na N04 24.17(14) 2_646 2_646 ?
O42 Na N04 24.34(13) 2_646 2_646 ?
Yb1 O1 Yb2 111.56(16) . . ?
Yb1 O2 Yb2 111.52(16) . . ?
N03 O33 Na 140.9(5) . 2_656 ?
N04 O42 Na 91.1(4) . 2_656 ?
N04 O43 Na 99.5(4) . 2_656 ?
N05 O53 Na 142.8(4) . 2_657 ?
C1 N1 C5 115.5(6) . . ?
C1 N1 Yb1 120.7(4) . . ?
C5 N1 Yb1 123.2(4) . . ?
C6 N2 C7 118.0(5) . . ?
C6 N2 Yb1 120.1(4) . . ?
C7 N2 Yb1 120.8(4) . . ?
C13 N3 C12 119.0(6) . . ?
C13 N3 Yb1 121.2(5) . . ?
C12 N3 Yb1 119.8(4) . . ?
C14 N4 C18 115.9(6) . . ?
C14 N4 Yb1 120.8(4) . . ?
C18 N4 Yb1 123.0(4) . . ?
C19 N5 C20 118.0(5) . . ?
C19 N5 Yb1 120.6(4) . . ?
C20 N5 Yb1 120.6(4) . . ?
C26 N6 C25 118.5(6) . . ?
C26 N6 Yb1 122.5(5) . . ?
C25 N6 Yb1 119.0(4) . . ?
C35 N7 C31 115.7(6) . . ?
C35 N7 Yb2 122.6(4) . . ?
C31 N7 Yb2 121.1(4) . . ?
C36 N8 C37 118.7(5) . . ?
C36 N8 Yb2 119.9(4) . . ?
C37 N8 Yb2 120.4(4) . . ?
C43 N9 C42 117.7(6) . . ?
C43 N9 Yb2 122.3(5) . . ?
C42 N9 Yb2 119.9(4) . . ?
C48 N10 C44 116.2(5) . . ?
C48 N10 Yb2 123.0(4) . . ?
C44 N10 Yb2 120.4(4) . . ?
C49 N11 C50 118.8(5) . . ?
C49 N11 Yb2 119.8(4) . . ?
C50 N11 Yb2 120.6(4) . . ?
C56 N12 C55 118.1(6) . . ?
C56 N12 Yb2 122.8(5) . . ?
C55 N12 Yb2 119.0(4) . . ?
O13 N01 O11 121.7(5) . . ?
O13 N01 O12 119.7(6) . . ?
O11 N01 O12 118.6(5) . . ?
O22 N02 O21 120.9(6) . . ?
O22 N02 O23 119.4(6) . . ?
O21 N02 O23 119.7(6) . . ?
O31 N03 O32 118.9(6) . . ?
O31 N03 O33 120.9(6) . . ?
O32 N03 O33 120.2(6) . . ?
O42 N04 O43 120.9(7) . . ?
O42 N04 O41 119.7(6) . . ?
O43 N04 O41 119.4(5) . . ?
O42 N04 Na 64.6(4) . 2_656 ?
O43 N04 Na 56.3(4) . 2_656 ?
O41 N04 Na 175.7(4) . 2_656 ?
O53 N05 O51 120.1(6) . . ?
O53 N05 O52 120.2(6) . . ?
O51 N05 O52 119.7(6) . . ?
N1 C1 C2 124.7(6) . . ?
N1 C1 C26 114.9(6) . . ?
C2 C1 C26 120.4(6) . . ?
C1 C2 C3 118.9(6) . . ?
C4 C3 C2 117.2(6) . . ?
C3 C4 C5 119.3(6) . . ?
N1 C5 C4 124.3(7) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 120.6(6) . . ?
N2 C6 C5 120.3(6) . . ?
N2 C7 C8 117.1(6) . . ?
N2 C7 C12 105.9(5) . . ?
C8 C7 C12 111.3(5) . . ?
C9 C8 C7 112.3(6) . . ?
C10 C9 C8 109.2(6) . . ?
C9 C10 C11 110.1(5) . . ?
C10 C11 C12 110.4(6) . . ?
N3 C12 C7 105.0(5) . . ?
N3 C12 C11 114.9(5) . . ?
C7 C12 C11 111.5(5) . . ?
N3 C13 C14 119.7(8) . . ?
N4 C14 C15 124.1(6) . . ?
N4 C14 C13 115.6(6) . . ?
C15 C14 C13 120.2(7) . . ?
C14 C15 C16 118.9(6) . . ?
C17 C16 C15 117.8(6) . . ?
C16 C17 C18 119.6(6) . . ?
N4 C18 C17 123.6(7) . . ?
N4 C18 C19 115.7(6) . . ?
C17 C18 C19 120.6(6) . . ?
N5 C19 C18 119.8(6) . . ?
N5 C20 C25 107.0(5) . . ?
N5 C20 C21 116.1(6) . . ?
C25 C20 C21 111.1(5) . . ?
C22 C21 C20 112.6(6) . . ?
C21 C22 C23 111.4(5) . . ?
C22 C23 C24 109.3(5) . . ?
C25 C24 C23 109.7(5) . . ?
N6 C25 C24 115.3(5) . . ?
N6 C25 C20 105.5(5) . . ?
C24 C25 C20 112.1(5) . . ?
N6 C26 C1 119.9(8) . . ?
N7 C31 C32 123.9(6) . . ?
N7 C31 C56 114.7(7) . . ?
C32 C31 C56 121.3(7) . . ?
C31 C32 C33 119.1(6) . . ?
C34 C33 C32 117.1(6) . . ?
C35 C34 C33 120.5(6) . . ?
N7 C35 C34 123.6(6) . . ?
N7 C35 C36 115.1(6) . . ?
C34 C35 C36 121.4(6) . . ?
N8 C36 C35 120.7(6) . . ?
N8 C37 C38 116.5(5) . . ?
N8 C37 C42 105.1(5) . . ?
C38 C37 C42 112.0(5) . . ?
C37 C38 C39 112.0(5) . . ?
C40 C39 C38 110.1(5) . . ?
C41 C40 C39 109.4(5) . . ?
C40 C41 C42 112.0(5) . . ?
N9 C42 C41 116.4(5) . . ?
N9 C42 C37 104.2(5) . . ?
C41 C42 C37 112.4(5) . . ?
N9 C43 C44 119.1(8) . . ?
N10 C44 C45 123.7(6) . . ?
N10 C44 C43 115.1(6) . . ?
C45 C44 C43 121.0(7) . . ?
C46 C45 C44 119.1(6) . . ?
C47 C46 C45 118.1(6) . . ?
C46 C47 C48 119.7(6) . . ?
N11 C49 C48 120.5(6) . . ?
N10 C48 C47 123.2(6) . . ?
N10 C48 C49 115.9(6) . . ?
C47 C48 C49 120.8(6) . . ?
N11 C50 C51 116.0(6) . . ?
N11 C50 C55 106.5(5) . . ?
C51 C50 C55 112.2(5) . . ?
C50 C51 C52 112.7(6) . . ?
C53 C52 C51 110.8(5) . . ?
C52 C53 C54 109.8(5) . . ?
C55 C54 C53 111.5(5) . . ?
N12 C55 C54 116.5(5) . . ?
N12 C55 C50 105.5(5) . . ?
C54 C55 C50 111.5(5) . . ?
N12 C56 C31 119.7(8) . . ?

_refine_diff_density_max         2.288
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.109
# start Validation Reply Form
_vrf_PLAT306_yb18                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow3 Check 
RESPONSE: Not all H atoms have been found
;
_vrf_PLAT430_yb18                
;
PROBLEM: Short Inter D...A Contact  Ow3      ..O12      .       2.79 Ang.  
RESPONSE: This is OK
;
_vrf_PLAT780_yb18                
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: This concerns some Na-O bonds
;
_vrf_PLAT910_yb18                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: For technical reasons
;
_vrf_PLAT915_yb18                
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         46 %     
RESPONSE: -
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_nd18
_database_code_depnum_ccdc_archive 'CCDC 1894888'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H70 N16 Nd2 O19'
_chemical_formula_weight         1511.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.841(4)
_cell_length_b                   15.566(3)
_cell_length_c                   25.872(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5977(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    8399
_cell_measurement_theta_min      2.6946
_cell_measurement_theta_max      28.8698

_exptl_crystal_description       irregular
_exptl_crystal_colour            pink-violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             3064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3004
_exptl_crystal_size_mid          0.1959
_exptl_crystal_size_min          0.1689
_exptl_absorpt_coefficient_mu    1.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            21596
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         28.934
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             12941
_reflns_number_gt                11570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     0.746
_reflns_Friedel_fraction_full    0.850

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.0d (Klaus Brandenburg)'
_computing_publication_material  'publCIF 1.9.5_c (S. P. Westrip)'
_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)+(0.0183P)²+3.0672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_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 4384 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12941
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Nd1 Nd 0.97542(3) 0.02031(2) 0.16689(2) 0.00817(8) Uani 1 1 d . . . . .
Nd2 Nd 0.94091(3) -0.15873(2) 0.06187(2) 0.00833(8) Uani 1 1 d . . . . .
O1 O 0.9456(3) -0.0115(2) 0.08012(16) 0.0110(10) Uani 1 1 d . . . . .
H1T H 0.937200 0.026938 0.057299 0.013 Uiso 1 1 calc R U . . .
O2 O 0.9668(3) -0.1266(2) 0.14916(16) 0.0118(10) Uani 1 1 d . . . . .
H2T H 0.972518 -0.165034 0.172286 0.014 Uiso 1 1 calc R U . . .
O11 O 1.0616(4) 0.1370(3) 0.22116(19) 0.0190(11) Uani 1 1 d . . . . .
O12 O 0.9166(3) 0.1372(3) 0.23267(19) 0.0159(12) Uani 1 1 d . . . . .
O13 O 0.9988(4) 0.2378(3) 0.26773(19) 0.0223(14) Uani 1 1 d . . . . .
O21 O 1.0068(4) -0.2621(3) -0.01300(19) 0.0171(12) Uani 1 1 d . . . . .
O22 O 0.8622(4) -0.2629(3) -0.0033(2) 0.0188(12) Uani 1 1 d . . . . .
O23 O 0.9221(4) -0.3277(3) -0.06957(19) 0.0287(14) Uani 1 1 d . . . . .
O31 O 0.9620(4) -0.5777(3) 0.09667(19) 0.0246(13) Uani 1 1 d . . . . .
O32 O 0.9627(4) -0.5990(3) 0.01391(19) 0.0201(12) Uani 1 1 d . . . . .
O33 O 0.9467(4) -0.4703(3) 0.04416(18) 0.0204(11) Uani 1 1 d . . . . .
O41 O 0.9258(5) 0.1170(4) -0.1388(3) 0.052(2) Uani 1 1 d . . . . .
O42 O 0.9867(4) 0.1741(5) -0.2052(3) 0.055(2) Uani 1 1 d . . . . .
O43 O 0.9383(6) 0.2515(4) -0.1413(3) 0.061(2) Uani 1 1 d . . . . .
OW1 O 0.4340(4) 0.0796(3) 0.1798(2) 0.0262(13) Uani 1 1 d . . . . .
OW2 O 1.4220(5) -0.3800(5) 0.1581(4) 0.078(3) Uani 1 1 d . . . . .
OW3 O 0.9291(4) -0.5111(3) -0.08014(19) 0.0280(13) Uani 1 1 d . . . . .
OW4 O 0.9133(4) 0.2139(4) -0.0294(2) 0.0414(17) Uani 1 1 d . . . . .
OW5 O 0.5349(5) 0.0056(5) 0.2585(3) 0.067(2) Uani 1 1 d . . . . .
N01 N 0.9921(5) 0.1718(3) 0.2410(2) 0.0174(15) Uani 1 1 d . . . . .
N02 N 0.9304(5) -0.2856(3) -0.0293(2) 0.0171(14) Uani 1 1 d . . . . .
N03 N 0.9572(4) -0.5477(4) 0.0522(2) 0.0178(14) Uani 1 1 d . . . . .
N04 N 0.9523(5) 0.1824(4) -0.1623(3) 0.0258(16) Uani 1 1 d . . . . .
N1 N 0.8796(4) -0.0490(3) 0.2434(2) 0.0100(13) Uani 1 1 d . . . . .
N2 N 0.7966(4) 0.0332(3) 0.1640(2) 0.0114(12) Uani 1 1 d . . . . .
N3 N 0.9007(4) 0.1604(4) 0.1199(2) 0.0109(12) Uani 1 1 d . . . . .
N4 N 1.0809(4) 0.1272(3) 0.1120(2) 0.0102(13) Uani 1 1 d . . . . .
N5 N 1.1520(4) -0.0125(3) 0.1599(2) 0.0114(12) Uani 1 1 d . . . . .
N6 N 1.0626(4) -0.0590(3) 0.2471(2) 0.0110(12) Uani 1 1 d . . . . .
N7 N 0.8079(4) -0.0843(3) 0.0071(2) 0.0115(13) Uani 1 1 d . . . . .
N8 N 0.7692(4) -0.1709(3) 0.0948(2) 0.0120(13) Uani 1 1 d . . . . .
N9 N 0.8890(4) -0.2990(3) 0.1167(2) 0.0116(13) Uani 1 1 d . . . . .
N10 N 1.0659(4) -0.2665(3) 0.0949(2) 0.0092(12) Uani 1 1 d . . . . .
N11 N 1.1105(4) -0.1227(3) 0.0423(2) 0.0097(12) Uani 1 1 d . . . . .
N12 N 0.9822(4) -0.0712(3) -0.0257(2) 0.0111(12) Uani 1 1 d . . . . .
C1 C 0.9190(5) -0.0946(4) 0.2818(3) 0.0117(16) Uani 1 1 d . . . . .
C2 C 0.8696(5) -0.1383(4) 0.3191(3) 0.0143(16) Uani 1 1 d . . . . .
H2 H 0.898906 -0.169489 0.344695 0.017 Uiso 1 1 calc R U . . .
C3 C 0.7760(5) -0.1351(4) 0.3178(3) 0.0175(17) Uani 1 1 d . . . . .
H3 H 0.741501 -0.163906 0.342326 0.021 Uiso 1 1 calc R U . . .
C4 C 0.7362(5) -0.0881(4) 0.2792(3) 0.0166(17) Uani 1 1 d . . . . .
H4 H 0.673789 -0.083928 0.277644 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7889(5) -0.0466(4) 0.2425(3) 0.0110(15) Uani 1 1 d . . . . .
C6 C 0.7479(5) 0.0014(4) 0.1996(3) 0.0122(16) Uani 1 1 d . . . . .
H6 H 0.685758 0.008532 0.198472 0.015 Uiso 1 1 calc R U . . .
C7 C 0.7566(5) 0.0839(4) 0.1221(3) 0.0100(15) Uani 1 1 d . . . . .
H7 H 0.773026 0.056340 0.089416 0.012 Uiso 1 1 calc R U . . .
C8 C 0.6539(5) 0.0909(4) 0.1236(3) 0.0116(15) Uani 1 1 d . . . . .
H8A H 0.635294 0.115417 0.156362 0.014 Uiso 1 1 calc R U . . .
H8B H 0.627623 0.034106 0.120709 0.014 Uiso 1 1 calc R U . . .
C9 C 0.6199(5) 0.1474(4) 0.0794(3) 0.0131(15) Uani 1 1 d . . . . .
H9A H 0.636894 0.122217 0.046504 0.016 Uiso 1 1 calc R U . . .
H9B H 0.554632 0.150887 0.080628 0.016 Uiso 1 1 calc R U . . .
C10 C 0.6601(5) 0.2373(4) 0.0839(3) 0.0146(16) Uani 1 1 d . . . . .
H10A H 0.641073 0.263281 0.116232 0.017 Uiso 1 1 calc R U . . .
H10B H 0.638354 0.272892 0.055813 0.017 Uiso 1 1 calc R U . . .
C11 C 0.7630(5) 0.2328(4) 0.0822(3) 0.0118(15) Uani 1 1 d . . . . .
H11A H 0.781561 0.212708 0.048311 0.014 Uiso 1 1 calc R U . . .
H11B H 0.787334 0.290029 0.086992 0.014 Uiso 1 1 calc R U . . .
C12 C 0.8020(5) 0.1733(4) 0.1233(3) 0.0122(15) Uani 1 1 d . . . . .
H12 H 0.789117 0.199083 0.157026 0.015 Uiso 1 1 calc R U . . .
C13 C 0.9474(5) 0.2091(4) 0.0921(2) 0.0103(15) Uani 1 1 d . . . . .
H13 H 0.919877 0.253677 0.074062 0.012 Uiso 1 1 calc R U . . .
C14 C 1.0469(5) 0.1960(4) 0.0876(3) 0.0127(16) Uani 1 1 d . . . . .
C15 C 1.1007(5) 0.2543(4) 0.0607(3) 0.0127(14) Uani 1 1 d . . . . .
H15 H 1.074785 0.300377 0.043220 0.015 Uiso 1 1 calc R U . . .
C16 C 1.1926(5) 0.2426(4) 0.0603(3) 0.0124(15) Uani 1 1 d . . . . .
H16 H 1.229934 0.280935 0.042924 0.015 Uiso 1 1 calc R U . . .
C17 C 1.2284(5) 0.1727(4) 0.0861(3) 0.0137(15) Uani 1 1 d . . . . .
H17 H 1.290403 0.163855 0.086784 0.016 Uiso 1 1 calc R U . . .
C18 C 1.1706(5) 0.1160(4) 0.1109(3) 0.0104(14) Uani 1 1 d . . . . .
C19 C 1.2048(5) 0.0394(4) 0.1375(3) 0.0136(16) Uani 1 1 d . . . . .
H19 H 1.266452 0.028826 0.137886 0.016 Uiso 1 1 calc R U . . .
C20 C 1.1885(5) -0.0856(4) 0.1898(3) 0.0119(15) Uani 1 1 d . . . . .
H20 H 1.157706 -0.137760 0.178057 0.014 Uiso 1 1 calc R U . . .
C21 C 1.2900(5) -0.1005(4) 0.1843(3) 0.0128(15) Uani 1 1 d . . . . .
H21A H 1.303761 -0.114632 0.148654 0.015 Uiso 1 1 calc R U . . .
H21B H 1.321814 -0.047973 0.192930 0.015 Uiso 1 1 calc R U . . .
C22 C 1.3232(5) -0.1729(4) 0.2193(3) 0.0159(16) Uani 1 1 d . . . . .
H22A H 1.387808 -0.179676 0.215493 0.019 Uiso 1 1 calc R U . . .
H22B H 1.294580 -0.226505 0.209472 0.019 Uiso 1 1 calc R U . . .
C23 C 1.3005(5) -0.1519(5) 0.2757(3) 0.0165(16) Uani 1 1 d . . . . .
H23A H 1.320462 -0.198552 0.297747 0.020 Uiso 1 1 calc R U . . .
H23B H 1.332241 -0.100221 0.286034 0.020 Uiso 1 1 calc R U . . .
C24 C 1.1992(5) -0.1386(4) 0.2825(3) 0.0143(16) Uani 1 1 d . . . . .
H24A H 1.168417 -0.192497 0.275893 0.017 Uiso 1 1 calc R U . . .
H24B H 1.187173 -0.122470 0.318072 0.017 Uiso 1 1 calc R U . . .
C25 C 1.1610(5) -0.0697(4) 0.2467(3) 0.0127(16) Uani 1 1 d . . . . .
H25 H 1.187441 -0.014747 0.257188 0.015 Uiso 1 1 calc R U . . .
C26 C 1.0172(5) -0.0969(4) 0.2816(3) 0.0129(15) Uani 1 1 d . . . . .
H26 H 1.047148 -0.126917 0.307465 0.016 Uiso 1 1 calc R U . . .
C31 C 0.8265(5) -0.0342(4) -0.0341(3) 0.0116(15) Uani 1 1 d . . . . .
C32 C 0.7615(5) 0.0121(4) -0.0601(3) 0.0148(15) Uani 1 1 d . . . . .
H32 H 0.777591 0.047563 -0.087475 0.018 Uiso 1 1 calc R U . . .
C33 C 0.6716(5) 0.0055(4) -0.0450(3) 0.0154(17) Uani 1 1 d . . . . .
H33 H 0.626536 0.035461 -0.062275 0.018 Uiso 1 1 calc R U . . .
C34 C 0.6517(5) -0.0470(4) -0.0037(3) 0.0147(16) Uani 1 1 d . . . . .
H34 H 0.592372 -0.054006 0.007096 0.018 Uiso 1 1 calc R U . . .
C35 C 0.7215(5) -0.0893(4) 0.0216(3) 0.0126(15) Uani 1 1 d . . . . .
C36 C 0.7044(5) -0.1411(4) 0.0687(3) 0.0134(16) Uani 1 1 d . . . . .
H36 H 0.645510 -0.151624 0.079187 0.016 Uiso 1 1 calc R U . . .
C37 C 0.7532(5) -0.2226(4) 0.1414(3) 0.0114(15) Uani 1 1 d . . . . .
H37 H 0.787586 -0.196080 0.169556 0.014 Uiso 1 1 calc R U . . .
C38 C 0.6544(5) -0.2279(4) 0.1593(3) 0.0185(17) Uani 1 1 d . . . . .
H38A H 0.632152 -0.170699 0.166919 0.022 Uiso 1 1 calc R U . . .
H38B H 0.617681 -0.251891 0.131824 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6469(5) -0.2846(4) 0.2078(3) 0.0193(17) Uani 1 1 d . . . . .
H39A H 0.682061 -0.259575 0.235550 0.023 Uiso 1 1 calc R U . . .
H39B H 0.584517 -0.287234 0.218872 0.023 Uiso 1 1 calc R U . . .
C40 C 0.6806(5) -0.3739(4) 0.1965(3) 0.0148(16) Uani 1 1 d . . . . .
H40A H 0.643548 -0.399965 0.169848 0.018 Uiso 1 1 calc R U . . .
H40B H 0.676069 -0.408915 0.227365 0.018 Uiso 1 1 calc R U . . .
C41 C 0.7794(5) -0.3710(4) 0.1782(3) 0.0142(16) Uani 1 1 d . . . . .
H41A H 0.816912 -0.351591 0.206618 0.017 Uiso 1 1 calc R U . . .
H41B H 0.798414 -0.428734 0.169194 0.017 Uiso 1 1 calc R U . . .
C42 C 0.7945(5) -0.3118(4) 0.1316(3) 0.0113(15) Uani 1 1 d . . . . .
H42 H 0.763098 -0.337138 0.101935 0.014 Uiso 1 1 calc R U . . .
C43 C 0.9492(5) -0.3507(4) 0.1328(2) 0.0109(14) Uani 1 1 d . . . . .
H43 H 0.931658 -0.399594 0.150891 0.013 Uiso 1 1 calc R U . . .
C44 C 1.0452(4) -0.3356(4) 0.1239(2) 0.0107(14) Uani 1 1 d . . . . .
C45 C 1.1105(5) -0.3875(4) 0.1470(3) 0.0167(17) Uani 1 1 d . . . . .
H45 H 1.093654 -0.435102 0.166407 0.020 Uiso 1 1 calc R U . . .
C46 C 1.1998(5) -0.3674(4) 0.1408(3) 0.0140(16) Uani 1 1 d . . . . .
H46 H 1.244287 -0.399912 0.156847 0.017 Uiso 1 1 calc R U . . .
C47 C 1.2227(5) -0.2970(4) 0.1100(3) 0.0130(15) Uani 1 1 d . . . . .
H47 H 1.282701 -0.282983 0.104064 0.016 Uiso 1 1 calc R U . . .
C48 C 1.1541(5) -0.2488(4) 0.0884(3) 0.0117(15) Uani 1 1 d . . . . .
C49 C 1.1746(5) -0.1717(4) 0.0575(3) 0.0112(14) Uani 1 1 d . . . . .
H49 H 1.233924 -0.158586 0.049139 0.013 Uiso 1 1 calc R U . . .
C50 C 1.1302(5) -0.0469(4) 0.0105(3) 0.0104(15) Uani 1 1 d . . . . .
H50 H 1.104012 0.002597 0.028445 0.012 Uiso 1 1 calc R U . . .
C51 C 1.2292(5) -0.0260(4) 0.0014(3) 0.0129(15) Uani 1 1 d . . . . .
H51A H 1.259136 -0.016066 0.034158 0.015 Uiso 1 1 calc R U . . .
H51B H 1.258632 -0.073977 -0.015636 0.015 Uiso 1 1 calc R U . . .
C52 C 1.2360(5) 0.0535(4) -0.0322(3) 0.0132(16) Uani 1 1 d . . . . .
H52A H 1.298792 0.069151 -0.036678 0.016 Uiso 1 1 calc R U . . .
H52B H 1.205424 0.101091 -0.015434 0.016 Uiso 1 1 calc R U . . .
C53 C 1.1932(5) 0.0363(4) -0.0847(3) 0.0132(15) Uani 1 1 d . . . . .
H53A H 1.222892 -0.012091 -0.101070 0.016 Uiso 1 1 calc R U . . .
H53B H 1.200585 0.086133 -0.106777 0.016 Uiso 1 1 calc R U . . .
C54 C 1.0929(5) 0.0167(5) -0.0780(3) 0.0140(15) Uani 1 1 d . . . . .
H54A H 1.067070 0.002281 -0.111294 0.017 Uiso 1 1 calc R U . . .
H54B H 1.062436 0.067528 -0.065164 0.017 Uiso 1 1 calc R U . . .
C55 C 1.0770(5) -0.0577(4) -0.0404(3) 0.0099(14) Uani 1 1 d . . . . .
H55 H 1.098318 -0.110423 -0.057132 0.012 Uiso 1 1 calc R U . . .
C56 C 0.9209(5) -0.0294(4) -0.0502(3) 0.0137(15) Uani 1 1 d . . . . .
H56 H 0.936703 0.004196 -0.078542 0.016 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.336(4) . yes
Nd1 O1 2.341(4) . yes
Nd1 O11 2.629(5) . yes
Nd1 O12 2.640(5) . yes
Nd1 N2 2.662(6) . yes
Nd1 N1 2.665(6) . yes
Nd1 N5 2.676(6) . yes
Nd1 N4 2.690(6) . yes
Nd1 N3 2.731(5) . yes
Nd1 N6 2.740(6) . yes
Nd1 Nd2 3.9258(7) . yes
Nd2 O1 2.341(4) . yes
Nd2 O2 2.345(4) . yes
Nd2 O22 2.616(5) . yes
Nd2 N11 2.628(6) . yes
Nd2 N10 2.643(6) . yes
Nd2 N7 2.692(6) . yes
Nd2 N8 2.693(6) . yes
Nd2 O21 2.702(5) . yes
Nd2 N12 2.714(5) . yes
Nd2 N9 2.715(6) . yes
O11 N01 1.273(8) . ?
O12 N01 1.262(7) . ?
O13 N01 1.242(7) . ?
O21 N02 1.264(8) . ?
O22 N02 1.264(8) . ?
O23 N02 1.238(7) . ?
O31 N03 1.244(7) . ?
O32 N03 1.274(7) . ?
O33 N03 1.233(7) . ?
O41 N04 1.250(8) . ?
O42 N04 1.229(9) . ?
O43 N04 1.223(8) . ?
N1 C5 1.347(9) . ?
N1 C1 1.354(8) . ?
N2 C6 1.271(8) . ?
N2 C7 1.467(8) . ?
N3 C13 1.255(8) . ?
N3 C12 1.482(8) . ?
N4 C14 1.342(8) . ?
N4 C18 1.344(9) . ?
N5 C19 1.266(8) . ?
N5 C20 1.480(8) . ?
N6 C26 1.265(9) . ?
N6 C25 1.469(9) . ?
N7 C35 1.339(9) . ?
N7 C31 1.350(9) . ?
N8 C36 1.262(9) . ?
N8 C37 1.470(8) . ?
N9 C43 1.274(8) . ?
N9 C42 1.468(9) . ?
N10 C44 1.346(8) . ?
N10 C48 1.348(9) . ?
N11 C49 1.281(8) . ?
N11 C50 1.468(8) . ?
N12 C56 1.286(8) . ?
N12 C55 1.472(9) . ?
C1 C2 1.389(9) . ?
C1 C26 1.458(10) . ?
C2 C3 1.390(10) . ?
C3 C4 1.371(10) . ?
C4 C5 1.389(10) . ?
C5 C6 1.470(9) . ?
C7 C8 1.527(10) . ?
C7 C12 1.547(9) . ?
C8 C9 1.529(9) . ?
C9 C10 1.526(9) . ?
C10 C11 1.529(10) . ?
C11 C12 1.524(9) . ?
C13 C14 1.496(10) . ?
C14 C15 1.395(9) . ?
C15 C16 1.377(10) . ?
C16 C17 1.382(9) . ?
C17 C18 1.389(9) . ?
C18 C19 1.466(9) . ?
C20 C21 1.531(10) . ?
C20 C25 1.547(9) . ?
C21 C22 1.527(9) . ?
C22 C23 1.531(10) . ?
C23 C24 1.529(9) . ?
C24 C25 1.526(9) . ?
C31 C32 1.379(9) . ?
C31 C56 1.463(9) . ?
C32 C33 1.394(10) . ?
C33 C34 1.376(10) . ?
C34 C35 1.392(10) . ?
C35 C36 1.482(10) . ?
C37 C42 1.539(9) . ?
C37 C38 1.540(10) . ?
C38 C39 1.538(10) . ?
C39 C40 1.507(10) . ?
C40 C41 1.540(10) . ?
C41 C42 1.536(9) . ?
C43 C44 1.463(10) . ?
C44 C45 1.397(9) . ?
C45 C46 1.371(10) . ?
C46 C47 1.396(9) . ?
C47 C48 1.383(10) . ?
C48 C49 1.473(9) . ?
C50 C51 1.524(9) . ?
C50 C55 1.544(9) . ?
C51 C52 1.515(9) . ?
C52 C53 1.524(10) . ?
C53 C54 1.529(9) . ?
C54 C55 1.530(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O1 66.06(14) . . ?
O2 Nd1 O11 143.93(16) . . ?
O1 Nd1 O11 138.63(15) . . ?
O2 Nd1 O12 141.56(15) . . ?
O1 Nd1 O12 134.53(15) . . ?
O11 Nd1 O12 48.72(16) . . ?
O2 Nd1 N2 90.78(16) . . ?
O1 Nd1 N2 78.50(17) . . ?
O11 Nd1 N2 116.62(17) . . ?
O12 Nd1 N2 68.68(16) . . ?
O2 Nd1 N1 73.74(16) . . ?
O1 Nd1 N1 121.69(16) . . ?
O11 Nd1 N1 98.23(16) . . ?
O12 Nd1 N1 67.93(16) . . ?
N2 Nd1 N1 61.27(18) . . ?
O2 Nd1 N5 81.59(17) . . ?
O1 Nd1 N5 94.58(17) . . ?
O11 Nd1 N5 72.02(16) . . ?
O12 Nd1 N5 119.94(16) . . ?
N2 Nd1 N5 171.35(17) . . ?
N1 Nd1 N5 119.72(17) . . ?
O2 Nd1 N4 122.28(16) . . ?
O1 Nd1 N4 74.64(16) . . ?
O11 Nd1 N4 64.59(16) . . ?
O12 Nd1 N4 96.09(16) . . ?
N2 Nd1 N4 121.25(17) . . ?
N1 Nd1 N4 162.35(16) . . ?
N5 Nd1 N4 60.80(17) . . ?
O2 Nd1 N3 132.21(16) . . ?
O1 Nd1 N3 70.46(15) . . ?
O11 Nd1 N3 83.31(16) . . ?
O12 Nd1 N3 66.56(16) . . ?
N2 Nd1 N3 61.49(16) . . ?
N1 Nd1 N3 115.91(17) . . ?
N5 Nd1 N3 121.31(16) . . ?
N4 Nd1 N3 60.51(17) . . ?
O2 Nd1 N6 74.54(15) . . ?
O1 Nd1 N6 136.08(15) . . ?
O11 Nd1 N6 71.15(16) . . ?
O12 Nd1 N6 88.78(15) . . ?
N2 Nd1 N6 121.74(18) . . ?
N1 Nd1 N6 60.48(18) . . ?
N5 Nd1 N6 60.18(18) . . ?
N4 Nd1 N6 113.79(18) . . ?
N3 Nd1 N6 152.69(15) . . ?
O2 Nd1 Nd2 33.07(11) . . ?
O1 Nd1 Nd2 33.01(9) . . ?
O11 Nd1 Nd2 157.50(12) . . ?
O12 Nd1 Nd2 153.16(11) . . ?
N2 Nd1 Nd2 84.50(12) . . ?
N1 Nd1 Nd2 99.01(12) . . ?
N5 Nd1 Nd2 86.88(12) . . ?
N4 Nd1 Nd2 98.62(12) . . ?
N3 Nd1 Nd2 101.87(11) . . ?
N6 Nd1 Nd2 105.43(11) . . ?
O1 Nd2 O2 65.93(14) . . ?
O1 Nd2 O22 138.63(15) . . ?
O2 Nd2 O22 145.73(16) . . ?
O1 Nd2 N11 78.56(16) . . ?
O2 Nd2 N11 89.05(17) . . ?
O22 Nd2 N11 115.84(17) . . ?
O1 Nd2 N10 122.37(16) . . ?
O2 Nd2 N10 73.08(16) . . ?
O22 Nd2 N10 97.38(16) . . ?
N11 Nd2 N10 61.69(17) . . ?
O1 Nd2 N7 72.92(16) . . ?
O2 Nd2 N7 122.35(16) . . ?
O22 Nd2 N7 66.43(16) . . ?
N11 Nd2 N7 120.60(18) . . ?
N10 Nd2 N7 163.36(16) . . ?
O1 Nd2 N8 91.91(16) . . ?
O2 Nd2 N8 82.29(17) . . ?
O22 Nd2 N8 74.76(17) . . ?
N11 Nd2 N8 169.17(16) . . ?
N10 Nd2 N8 121.14(17) . . ?
N7 Nd2 N8 60.17(17) . . ?
O1 Nd2 O21 135.83(15) . . ?
O2 Nd2 O21 139.31(15) . . ?
O22 Nd2 O21 47.93(15) . . ?
N11 Nd2 O21 69.04(16) . . ?
N10 Nd2 O21 66.39(15) . . ?
N7 Nd2 O21 98.33(16) . . ?
N8 Nd2 O21 121.79(16) . . ?
O1 Nd2 N12 70.76(15) . . ?
O2 Nd2 N12 131.33(15) . . ?
O22 Nd2 N12 82.74(16) . . ?
N11 Nd2 N12 61.03(18) . . ?
N10 Nd2 N12 115.47(17) . . ?
N7 Nd2 N12 60.67(18) . . ?
N8 Nd2 N12 120.84(18) . . ?
O21 Nd2 N12 67.58(15) . . ?
O1 Nd2 N9 133.64(16) . . ?
O2 Nd2 N9 73.42(16) . . ?
O22 Nd2 N9 73.23(17) . . ?
N11 Nd2 N9 122.97(17) . . ?
N10 Nd2 N9 61.31(18) . . ?
N7 Nd2 N9 114.38(18) . . ?
N8 Nd2 N9 60.64(17) . . ?
O21 Nd2 N9 89.90(16) . . ?
N12 Nd2 N9 154.66(16) . . ?
O1 Nd2 Nd1 33.02(10) . . ?
O2 Nd2 Nd1 32.94(10) . . ?
O22 Nd2 Nd1 160.88(12) . . ?
N11 Nd2 Nd1 81.78(12) . . ?
N10 Nd2 Nd1 97.78(11) . . ?
N7 Nd2 Nd1 98.86(12) . . ?
N8 Nd2 Nd1 87.42(12) . . ?
O21 Nd2 Nd1 150.69(11) . . ?
N12 Nd2 Nd1 101.08(11) . . ?
N9 Nd2 Nd1 104.25(12) . . ?
Nd2 O1 Nd1 113.97(17) . . ?
Nd1 O2 Nd2 114.00(17) . . ?
N01 O11 Nd1 96.6(4) . . ?
N01 O12 Nd1 96.3(4) . . ?
N02 O21 Nd2 94.9(4) . . ?
N02 O22 Nd2 99.1(4) . . ?
O13 N01 O12 121.3(7) . . ?
O13 N01 O11 120.7(6) . . ?
O12 N01 O11 118.0(5) . . ?
O23 N02 O21 121.5(7) . . ?
O23 N02 O22 121.0(7) . . ?
O21 N02 O22 117.5(5) . . ?
O33 N03 O31 121.9(6) . . ?
O33 N03 O32 119.3(6) . . ?
O31 N03 O32 118.7(6) . . ?
O43 N04 O42 124.4(8) . . ?
O43 N04 O41 116.6(8) . . ?
O42 N04 O41 118.9(7) . . ?
C5 N1 C1 117.3(6) . . ?
C5 N1 Nd1 120.7(4) . . ?
C1 N1 Nd1 121.8(5) . . ?
C6 N2 C7 120.9(6) . . ?
C6 N2 Nd1 121.1(5) . . ?
C7 N2 Nd1 117.7(4) . . ?
C13 N3 C12 119.8(6) . . ?
C13 N3 Nd1 120.9(5) . . ?
C12 N3 Nd1 119.0(4) . . ?
C14 N4 C18 117.8(6) . . ?
C14 N4 Nd1 121.6(5) . . ?
C18 N4 Nd1 120.5(4) . . ?
C19 N5 C20 120.3(6) . . ?
C19 N5 Nd1 121.0(5) . . ?
C20 N5 Nd1 118.0(4) . . ?
C26 N6 C25 118.8(6) . . ?
C26 N6 Nd1 119.5(5) . . ?
C25 N6 Nd1 121.0(4) . . ?
C35 N7 C31 116.8(6) . . ?
C35 N7 Nd2 122.0(5) . . ?
C31 N7 Nd2 120.9(5) . . ?
C36 N8 C37 121.1(6) . . ?
C36 N8 Nd2 121.7(5) . . ?
C37 N8 Nd2 116.8(4) . . ?
C43 N9 C42 119.9(6) . . ?
C43 N9 Nd2 118.7(5) . . ?
C42 N9 Nd2 121.1(4) . . ?
C44 N10 C48 117.0(6) . . ?
C44 N10 Nd2 121.8(5) . . ?
C48 N10 Nd2 120.7(4) . . ?
C49 N11 C50 120.2(6) . . ?
C49 N11 Nd2 121.6(4) . . ?
C50 N11 Nd2 118.1(4) . . ?
C56 N12 C55 118.5(6) . . ?
C56 N12 Nd2 120.4(5) . . ?
C55 N12 Nd2 120.2(4) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 C26 116.2(6) . . ?
C2 C1 C26 121.2(7) . . ?
C1 C2 C3 119.6(7) . . ?
C4 C3 C2 117.8(7) . . ?
C3 C4 C5 120.3(7) . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 121.3(7) . . ?
N2 C6 C5 120.7(7) . . ?
N2 C7 C8 115.2(6) . . ?
N2 C7 C12 107.1(5) . . ?
C8 C7 C12 111.7(5) . . ?
C7 C8 C9 110.7(6) . . ?
C10 C9 C8 109.9(6) . . ?
C9 C10 C11 110.3(6) . . ?
C12 C11 C10 112.7(6) . . ?
N3 C12 C11 114.7(6) . . ?
N3 C12 C7 107.9(5) . . ?
C11 C12 C7 111.6(6) . . ?
N3 C13 C14 120.4(6) . . ?
N4 C14 C15 122.7(7) . . ?
N4 C14 C13 116.4(6) . . ?
C15 C14 C13 121.0(6) . . ?
C16 C15 C14 118.9(6) . . ?
C15 C16 C17 118.8(7) . . ?
C16 C17 C18 119.1(7) . . ?
N4 C18 C17 122.7(6) . . ?
N4 C18 C19 116.0(6) . . ?
C17 C18 C19 121.3(6) . . ?
N5 C19 C18 121.3(7) . . ?
N5 C20 C21 115.3(6) . . ?
N5 C20 C25 106.2(5) . . ?
C21 C20 C25 111.9(6) . . ?
C22 C21 C20 111.9(6) . . ?
C21 C22 C23 109.6(6) . . ?
C24 C23 C22 110.8(6) . . ?
C25 C24 C23 113.0(6) . . ?
N6 C25 C24 116.4(6) . . ?
N6 C25 C20 106.7(6) . . ?
C24 C25 C20 111.6(6) . . ?
N6 C26 C1 121.7(7) . . ?
N7 C31 C32 122.9(7) . . ?
N7 C31 C56 116.8(6) . . ?
C32 C31 C56 120.3(6) . . ?
C31 C32 C33 119.7(7) . . ?
C34 C33 C32 117.8(7) . . ?
C33 C34 C35 119.1(7) . . ?
N7 C35 C34 123.6(7) . . ?
N7 C35 C36 115.2(6) . . ?
C34 C35 C36 121.2(7) . . ?
N8 C36 C35 120.6(7) . . ?
N8 C37 C42 107.0(6) . . ?
N8 C37 C38 115.4(6) . . ?
C42 C37 C38 112.4(5) . . ?
C39 C38 C37 110.2(6) . . ?
C40 C39 C38 110.3(6) . . ?
C39 C40 C41 110.4(6) . . ?
C42 C41 C40 113.4(6) . . ?
N9 C42 C41 115.3(6) . . ?
N9 C42 C37 107.5(5) . . ?
C41 C42 C37 110.7(6) . . ?
N9 C43 C44 122.0(6) . . ?
N10 C44 C45 122.9(6) . . ?
N10 C44 C43 116.1(6) . . ?
C45 C44 C43 121.0(6) . . ?
C46 C45 C44 119.2(6) . . ?
C45 C46 C47 118.7(7) . . ?
C48 C47 C46 118.5(7) . . ?
N10 C48 C47 123.6(6) . . ?
N10 C48 C49 115.8(6) . . ?
C47 C48 C49 120.6(7) . . ?
N11 C49 C48 119.9(6) . . ?
N11 C50 C51 116.8(6) . . ?
N11 C50 C55 106.8(5) . . ?
C51 C50 C55 112.6(6) . . ?
C52 C51 C50 109.1(6) . . ?
C51 C52 C53 109.8(5) . . ?
C52 C53 C54 109.8(6) . . ?
C53 C54 C55 111.9(6) . . ?
N12 C55 C54 114.8(5) . . ?
N12 C55 C50 106.5(6) . . ?
C54 C55 C50 112.3(5) . . ?
N12 C56 C31 120.7(6) . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.135
# start Validation Reply Form
_vrf_PLAT213_nd18                
;
PROBLEM: Atom C13             has ADP max/min Ratio .....        5.1 prolat
RESPONSE: This may be a trace of small disorder not included in the model
;
_vrf_PLAT306_nd18                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow1 Check 
RESPONSE: O-bonded H atoms have not been found
;
_vrf_PLAT420_nd18                
;
PROBLEM: D-H Without Acceptor       O1       --H1T      .     Please Check 
RESPONSE: This is for stereochemichal reasons (the OH group is
sandwiched between two macrocycles)
;
_vrf_PLAT430_nd18                
;
PROBLEM: Short Inter D...A Contact  Ow1      ..Ow5      .       2.78 Ang.  
RESPONSE: This is unexceptional
;
# end Validation Reply Form


