# 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 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_eu
_database_code_depnum_ccdc_archive 'CCDC 1857275'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_eu                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB    .     Please Check 
RESPONSE: No hydrogen bond.
;

_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 Eu2 N4 O18, 4(H2 O), 2(C10 H7 N2)'
_chemical_formula_sum            'C94 H92 Eu2 N8 O22'
_chemical_formula_weight         1989.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.2607(8)
_cell_length_b                   12.3502(6)
_cell_length_c                   20.2823(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.0553(7)
_cell_angle_gamma                90
_cell_volume                     4320.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5068
_cell_measurement_theta_min      2.2821
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.557
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8675
_reflns_number_total             10746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.2217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C46(H46), C47(H47), C5(H5),
 C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17), C18(H18), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
  C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.45654(2) 0.36705(2) 0.53819(2) 0.02643(4) Uani 1 1 d . . . . .
O1 O 0.52589(12) 0.26898(15) 0.45251(11) 0.0515(5) Uani 1 1 d . . . . .
O2 O 0.53510(10) 0.44352(13) 0.44388(9) 0.0337(4) Uani 1 1 d . . . . .
O3 O 0.91734(18) 0.3548(3) 0.20532(16) 0.0896(10) Uani 1 1 d . . . . .
H3 H 0.901585 0.332265 0.168124 0.134 Uiso 1 1 calc GR . . . .
O4 O 0.58389(9) 0.39619(14) 0.57580(10) 0.0377(4) Uani 1 1 d . . . . .
O5 O 0.63057(10) 0.55130(14) 0.53845(9) 0.0385(4) Uani 1 1 d . . . . .
O6 O 1.07380(11) 0.3515(2) 0.66546(12) 0.0598(6) Uani 1 1 d . . . . .
H6 H 1.105038 0.353702 0.634668 0.090 Uiso 1 1 calc GR . . . .
O7 O 0.44293(10) 0.38357(15) 0.65948(10) 0.0398(4) Uani 1 1 d . . . . .
O8 O 0.33690(10) 0.36064(15) 0.60100(10) 0.0415(5) Uani 1 1 d . . . . .
O9 O 0.43343(14) -0.11332(17) 0.75054(12) 0.0591(6) Uani 1 1 d . . . . .
H9 H 0.474292 -0.106906 0.773984 0.089 Uiso 1 1 calc GR . . . .
O1W O 0.8583(2) 0.3006(2) 0.08081(17) 0.1073(11) Uani 1 1 d . . . . .
H1WA H 0.867846 0.347849 0.052424 0.161 Uiso 1 1 d R . . . .
H1WB H 0.810256 0.292319 0.083464 0.161 Uiso 1 1 d R . . . .
O2W O 1.17681(13) 0.3501(2) 0.56798(14) 0.0702(7) Uani 1 1 d . . . . .
H2WA H 1.165846 0.291838 0.547401 0.105 Uiso 1 1 d G . . . .
H2WB H 1.225225 0.345739 0.576822 0.105 Uiso 1 1 d G . . . .
N1 N 0.48976(13) 0.18120(17) 0.58956(11) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.37685(12) 0.20058(18) 0.49722(12) 0.0378(5) Uani 1 1 d . . . . .
N3 N 0.88214(18) 0.4474(3) -0.01903(17) 0.0703(8) Uani 1 1 d . . . . .
C38 C 0.8700(2) 0.3931(4) -0.0758(2) 0.0797(12) Uani 1 1 d . . . . .
H38 H 0.854311 0.321161 -0.073459 0.096 Uiso 1 1 calc R . . . .
C39 C 0.8790(2) 0.4362(4) -0.1356(2) 0.0832(13) Uani 1 1 d . . . . .
H39 H 0.868371 0.395665 -0.173533 0.100 Uiso 1 1 calc R . . . .
C40 C 0.9041(3) 0.5410(4) -0.1400(2) 0.0850(13) Uani 1 1 d . . . . .
H40 H 0.912783 0.572025 -0.180853 0.102 Uiso 1 1 calc R . . . .
C41 C 0.9162(2) 0.5994(4) -0.0831(2) 0.0740(11) Uani 1 1 d . . . . .
H41 H 0.932917 0.670950 -0.084744 0.089 Uiso 1 1 calc R . . . .
C42 C 0.90341(18) 0.5508(3) -0.0235(2) 0.0583(9) Uani 1 1 d . . . . .
C44 C 0.91476(19) 0.5605(3) 0.0994(2) 0.0645(10) Uani 1 1 d . . . . .
H44 H 0.910682 0.485516 0.101551 0.077 Uiso 1 1 calc R . . . .
C43 C 0.91380(19) 0.6100(3) 0.0396(2) 0.0584(9) Uani 1 1 d . . . . .
N4 N 0.9190(3) 0.7161(3) 0.03482(19) 0.0943(12) Uani 1 1 d . . . . .
C45 C 0.9284(3) 0.7731(4) 0.0911(3) 0.1037(16) Uani 1 1 d . . . . .
C46 C 0.9294(3) 0.7276(4) 0.1525(3) 0.0863(13) Uani 1 1 d . . . . .
H46 H 0.935166 0.770154 0.190162 0.104 Uiso 1 1 calc R . . . .
C47 C 0.9217(2) 0.6195(4) 0.1568(2) 0.0738(12) Uani 1 1 d . . . . .
H47 H 0.921003 0.585416 0.197671 0.089 Uiso 1 1 calc R . . . .
C1 C 0.55215(15) 0.3497(2) 0.42464(14) 0.0361(6) Uani 1 1 d . . . . .
C2 C 0.60552(17) 0.3372(3) 0.36907(16) 0.0470(7) Uani 1 1 d . . . . .
H2A H 0.591243 0.273229 0.343701 0.056 Uiso 1 1 calc R . . . .
H2B H 0.600597 0.399525 0.340110 0.056 Uiso 1 1 calc R . . . .
C3 C 0.68668(18) 0.3273(4) 0.39389(18) 0.0678(10) Uani 1 1 d . . . . .
H3A H 0.692233 0.259446 0.417639 0.081 Uiso 1 1 calc R . . . .
H3B H 0.697270 0.385326 0.425189 0.081 Uiso 1 1 calc R . . . .
C4 C 0.74665(18) 0.3312(3) 0.34207(16) 0.0513(8) Uani 1 1 d . . . . .
C5 C 0.8167(2) 0.3788(3) 0.3561(2) 0.0633(9) Uani 1 1 d . . . . .
H5 H 0.826349 0.408011 0.397895 0.076 Uiso 1 1 calc R . . . .
C6 C 0.8729(2) 0.3848(3) 0.3105(2) 0.0672(10) Uani 1 1 d . . . . .
H6A H 0.920498 0.416317 0.321844 0.081 Uiso 1 1 calc R . . . .
C7 C 0.8596(2) 0.3450(3) 0.2489(2) 0.0609(9) Uani 1 1 d . . . . .
C8 C 0.7898(2) 0.2971(3) 0.23304(18) 0.0612(9) Uani 1 1 d . . . . .
H8 H 0.780046 0.269518 0.190893 0.073 Uiso 1 1 calc R . . . .
C9 C 0.73433(18) 0.2901(3) 0.27980(17) 0.0553(8) Uani 1 1 d . . . . .
H9A H 0.687305 0.256695 0.268925 0.066 Uiso 1 1 calc R . . . .
C10 C 0.63737(13) 0.4625(2) 0.56767(13) 0.0327(5) Uani 1 1 d . . . . .
C11 C 0.71607(15) 0.4301(2) 0.59464(17) 0.0472(7) Uani 1 1 d . . . . .
H11A H 0.712278 0.415519 0.641402 0.057 Uiso 1 1 calc R . . . .
H11B H 0.730721 0.363026 0.573590 0.057 Uiso 1 1 calc R . . . .
C12 C 0.77871(16) 0.5098(3) 0.5861(2) 0.0609(10) Uani 1 1 d . . . . .
H12A H 0.768328 0.573498 0.612307 0.073 Uiso 1 1 calc R . . . .
H12B H 0.778831 0.531752 0.540196 0.073 Uiso 1 1 calc R . . . .
C13 C 0.85750(15) 0.4662(2) 0.60609(16) 0.0470(7) Uani 1 1 d . . . . .
C14 C 0.91170(17) 0.4439(3) 0.56024(17) 0.0556(8) Uani 1 1 d . . . . .
H14 H 0.899013 0.454867 0.515794 0.067 Uiso 1 1 calc R . . . .
C15 C 0.98497(17) 0.4054(3) 0.57826(16) 0.0520(8) Uani 1 1 d . . . . .
H15 H 1.020867 0.390935 0.546289 0.062 Uiso 1 1 calc R . . . .
C16 C 1.00376(15) 0.3889(2) 0.64350(15) 0.0432(7) Uani 1 1 d . . . . .
C17 C 0.95001(16) 0.4107(3) 0.68938(16) 0.0548(8) Uani 1 1 d . . . . .
H17 H 0.962365 0.399395 0.733855 0.066 Uiso 1 1 calc R . . . .
C18 C 0.87792(16) 0.4490(3) 0.67065(17) 0.0540(8) Uani 1 1 d . . . . .
H18 H 0.842262 0.463605 0.702785 0.065 Uiso 1 1 calc R . . . .
C19 C 0.37061(15) 0.37425(18) 0.65603(14) 0.0329(5) Uani 1 1 d . . . . .
C20 C 0.32438(18) 0.3820(2) 0.71687(15) 0.0464(7) Uani 1 1 d . . . . .
H20A H 0.292111 0.446249 0.713865 0.056 Uiso 1 1 calc R . . . .
H20B H 0.359681 0.390545 0.754804 0.056 Uiso 1 1 calc R . . . .
C21 C 0.27301(16) 0.2842(3) 0.72791(16) 0.0495(7) Uani 1 1 d . . . . .
H21A H 0.244442 0.295869 0.767618 0.059 Uiso 1 1 calc R . . . .
H21B H 0.235595 0.278454 0.691246 0.059 Uiso 1 1 calc R . . . .
C22 C 0.31626(16) 0.1796(2) 0.73448(15) 0.0430(7) Uani 1 1 d . . . . .
C23 C 0.37477(18) 0.1641(3) 0.78206(16) 0.0512(8) Uani 1 1 d . . . . .
H23 H 0.387853 0.220645 0.810657 0.061 Uiso 1 1 calc R . . . .
C24 C 0.41395(18) 0.0678(3) 0.78816(16) 0.0493(7) Uani 1 1 d . . . . .
H24 H 0.453136 0.060120 0.820503 0.059 Uiso 1 1 calc R . . . .
C25 C 0.39591(17) -0.0165(2) 0.74725(15) 0.0451(7) Uani 1 1 d . . . . .
C26 C 0.3379(2) -0.0039(3) 0.70002(17) 0.0584(9) Uani 1 1 d . . . . .
H26 H 0.324434 -0.060974 0.671977 0.070 Uiso 1 1 calc R . . . .
C27 C 0.29947(18) 0.0935(3) 0.69418(17) 0.0554(8) Uani 1 1 d . . . . .
H27 H 0.260595 0.100927 0.661548 0.066 Uiso 1 1 calc R . . . .
C28 C 0.54736(18) 0.1736(2) 0.63444(15) 0.0477(7) Uani 1 1 d . . . . .
H28 H 0.570980 0.237114 0.649482 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5737(2) 0.0774(2) 0.65968(16) 0.0542(8) Uani 1 1 d . . . . .
H29 H 0.613680 0.075450 0.691639 0.065 Uiso 1 1 calc R . . . .
C30 C 0.5399(2) -0.0157(2) 0.63684(17) 0.0564(8) Uani 1 1 d . . . . .
H30 H 0.557665 -0.082556 0.652142 0.068 Uiso 1 1 calc R . . . .
C31 C 0.48006(19) -0.0101(2) 0.59148(16) 0.0488(7) Uani 1 1 d . . . . .
H31 H 0.455985 -0.072959 0.576002 0.059 Uiso 1 1 calc R . . . .
C32 C 0.45555(15) 0.0893(2) 0.56880(14) 0.0365(6) Uani 1 1 d . . . . .
C33 C 0.39081(15) 0.1008(2) 0.52026(14) 0.0385(6) Uani 1 1 d . . . . .
C34 C 0.34653(19) 0.0130(3) 0.49893(18) 0.0579(9) Uani 1 1 d . . . . .
H34 H 0.355839 -0.055393 0.516645 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2893(2) 0.0278(3) 0.45185(19) 0.0651(10) Uani 1 1 d . . . . .
H35 H 0.259428 -0.030343 0.436749 0.078 Uiso 1 1 calc R . . . .
C36 C 0.27657(18) 0.1288(3) 0.42723(19) 0.0594(9) Uani 1 1 d . . . . .
H36 H 0.238503 0.140641 0.394403 0.071 Uiso 1 1 calc R . . . .
C37 C 0.32038(16) 0.2125(2) 0.45139(16) 0.0482(7) Uani 1 1 d . . . . .
H37 H 0.310329 0.281615 0.434999 0.058 Uiso 1 1 calc R . . . .


_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 Eu1 3.9498(3) 3_666 ?
Eu1 O1 2.4634(19) . ?
Eu1 O2 2.3711(17) 3_666 ?
Eu1 O2 2.5642(18) . ?
Eu1 O4 2.3287(16) . ?
Eu1 O5 2.3507(17) 3_666 ?
Eu1 O7 2.488(2) . ?
Eu1 O8 2.4663(18) . ?
Eu1 N1 2.577(2) . ?
Eu1 N2 2.594(2) . ?
Eu1 C1 2.889(3) . ?
Eu1 C19 2.859(3) . ?
O1 C1 1.239(3) . ?
O2 Eu1 2.3711(17) 3_666 ?
O2 C1 1.261(3) . ?
O3 C7 1.361(4) . ?
O4 C10 1.250(3) . ?
O5 Eu1 2.3508(17) 3_666 ?
O5 C10 1.250(3) . ?
O6 C16 1.355(3) . ?
O7 C19 1.253(3) . ?
O8 C19 1.251(3) . ?
O9 C25 1.361(4) . ?
N1 C28 1.327(3) . ?
N1 C32 1.340(3) . ?
N2 C33 1.337(3) . ?
N2 C37 1.331(3) . ?
N3 C38 1.343(5) . ?
N3 C42 1.333(4) . ?
C38 C39 1.339(6) . ?
C39 C40 1.369(6) . ?
C40 C41 1.371(6) . ?
C41 C42 1.374(5) . ?
C42 C43 1.480(5) . ?
C44 C43 1.357(5) . ?
C44 C47 1.375(5) . ?
C43 N4 1.317(5) . ?
N4 C45 1.346(6) . ?
C45 C46 1.364(6) . ?
C46 C47 1.346(6) . ?
C1 C2 1.489(4) . ?
C2 C3 1.477(4) . ?
C3 C4 1.502(4) . ?
C4 C5 1.365(5) . ?
C4 C9 1.370(5) . ?
C5 C6 1.367(5) . ?
C6 C7 1.355(5) . ?
C7 C8 1.370(5) . ?
C8 C9 1.375(4) . ?
C10 C11 1.500(3) . ?
C11 C12 1.476(4) . ?
C12 C13 1.505(4) . ?
C13 C14 1.370(5) . ?
C13 C18 1.360(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.366(4) . ?
C16 C17 1.364(4) . ?
C17 C18 1.372(4) . ?
C19 C20 1.496(4) . ?
C20 C21 1.520(4) . ?
C21 C22 1.496(4) . ?
C22 C23 1.385(4) . ?
C22 C27 1.366(5) . ?
C23 C24 1.372(4) . ?
C24 C25 1.361(4) . ?
C25 C26 1.370(4) . ?
C26 C27 1.376(5) . ?
C28 C29 1.365(4) . ?
C29 C30 1.363(5) . ?
C30 C31 1.360(5) . ?
C31 C32 1.373(4) . ?
C32 C33 1.469(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.361(5) . ?
C35 C36 1.359(5) . ?
C36 C37 1.361(4) . ?

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 Eu1 86.05(4) . 3_666 ?
O1 Eu1 O2 51.07(6) . . ?
O1 Eu1 O7 143.44(7) . . ?
O1 Eu1 O8 141.78(6) . . ?
O1 Eu1 N1 74.96(7) . . ?
O1 Eu1 N2 69.50(7) . . ?
O1 Eu1 C1 25.20(6) . . ?
O1 Eu1 C19 152.22(6) . . ?
O2 Eu1 Eu1 35.19(4) . 3_666 ?
O2 Eu1 Eu1 38.56(4) 3_666 3_666 ?
O2 Eu1 O1 124.39(6) 3_666 . ?
O2 Eu1 O2 73.75(6) 3_666 . ?
O2 Eu1 O7 76.99(6) 3_666 . ?
O2 Eu1 O8 90.00(6) 3_666 . ?
O2 Eu1 N1 143.65(7) 3_666 . ?
O2 Eu1 N1 120.91(6) . . ?
O2 Eu1 N2 109.97(6) . . ?
O2 Eu1 N2 149.30(6) 3_666 . ?
O2 Eu1 C1 25.88(6) . . ?
O2 Eu1 C1 99.34(7) 3_666 . ?
O2 Eu1 C19 156.37(6) . . ?
O2 Eu1 C19 82.62(6) 3_666 . ?
O4 Eu1 Eu1 68.45(4) . 3_666 ?
O4 Eu1 O1 80.22(7) . . ?
O4 Eu1 O2 75.27(6) . 3_666 ?
O4 Eu1 O2 70.69(6) . . ?
O4 Eu1 O5 136.40(6) . 3_666 ?
O4 Eu1 O7 77.58(6) . . ?
O4 Eu1 O8 129.33(7) . . ?
O4 Eu1 N1 79.13(7) . . ?
O4 Eu1 N2 135.31(7) . . ?
O4 Eu1 C1 73.33(7) . . ?
O4 Eu1 C19 103.49(7) . . ?
O5 Eu1 Eu1 68.10(4) 3_666 3_666 ?
O5 Eu1 O1 93.44(7) 3_666 . ?
O5 Eu1 O2 72.04(6) 3_666 . ?
O5 Eu1 O2 73.27(6) 3_666 3_666 ?
O5 Eu1 O7 122.54(6) 3_666 . ?
O5 Eu1 O8 80.08(6) 3_666 . ?
O5 Eu1 N1 141.01(7) 3_666 . ?
O5 Eu1 N2 78.98(6) 3_666 . ?
O5 Eu1 C1 82.82(7) 3_666 . ?
O5 Eu1 C19 101.58(7) 3_666 . ?
O7 Eu1 Eu1 111.73(4) . 3_666 ?
O7 Eu1 O2 141.13(6) . . ?
O7 Eu1 N1 72.59(7) . . ?
O7 Eu1 N2 108.30(7) . . ?
O7 Eu1 C1 150.60(7) . . ?
O7 Eu1 C19 25.93(7) . . ?
O8 Eu1 Eu1 124.48(4) . 3_666 ?
O8 Eu1 O2 150.71(6) . . ?
O8 Eu1 O7 51.79(6) . . ?
O8 Eu1 N1 86.61(7) . . ?
O8 Eu1 N2 72.29(7) . . ?
O8 Eu1 C1 157.26(7) . . ?
O8 Eu1 C19 25.86(7) . . ?
N1 Eu1 Eu1 144.78(5) . 3_666 ?
N1 Eu1 N2 62.05(7) . . ?
N1 Eu1 C1 97.52(7) . . ?
N1 Eu1 C19 78.71(7) . . ?
N2 Eu1 Eu1 137.55(5) . 3_666 ?
N2 Eu1 C1 89.84(7) . . ?
N2 Eu1 C19 90.43(7) . . ?
C1 Eu1 Eu1 60.87(5) . 3_666 ?
C19 Eu1 Eu1 121.18(5) . 3_666 ?
C19 Eu1 C1 175.56(7) . . ?
C1 O1 Eu1 96.97(16) . . ?
Eu1 O2 Eu1 106.25(6) 3_666 . ?
C1 O2 Eu1 160.15(17) . 3_666 ?
C1 O2 Eu1 91.59(15) . . ?
C10 O4 Eu1 138.70(16) . . ?
C10 O5 Eu1 137.46(15) . 3_666 ?
C19 O7 Eu1 93.81(16) . . ?
C19 O8 Eu1 94.89(15) . . ?
C28 N1 Eu1 119.37(18) . . ?
C28 N1 C32 117.8(2) . . ?
C32 N1 Eu1 122.54(18) . . ?
C33 N2 Eu1 122.14(17) . . ?
C37 N2 Eu1 120.18(18) . . ?
C37 N2 C33 117.7(2) . . ?
C42 N3 C38 117.1(4) . . ?
C39 C38 N3 124.0(4) . . ?
C38 C39 C40 118.8(4) . . ?
C39 C40 C41 118.8(5) . . ?
C40 C41 C42 119.0(4) . . ?
N3 C42 C41 122.2(4) . . ?
N3 C42 C43 116.1(4) . . ?
C41 C42 C43 121.8(4) . . ?
C43 C44 C47 121.0(4) . . ?
C44 C43 C42 123.2(3) . . ?
N4 C43 C42 115.7(4) . . ?
N4 C43 C44 121.0(4) . . ?
C43 N4 C45 117.6(4) . . ?
N4 C45 C46 123.8(4) . . ?
C47 C46 C45 118.0(4) . . ?
C46 C47 C44 118.4(4) . . ?
O1 C1 Eu1 57.82(14) . . ?
O1 C1 O2 120.3(3) . . ?
O1 C1 C2 120.6(2) . . ?
O2 C1 Eu1 62.53(14) . . ?
O2 C1 C2 119.1(2) . . ?
C2 C1 Eu1 176.1(2) . . ?
C3 C2 C1 110.8(3) . . ?
C2 C3 C4 115.3(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C9 117.3(3) . . ?
C9 C4 C3 123.0(3) . . ?
C4 C5 C6 121.8(4) . . ?
C7 C6 C5 120.2(4) . . ?
O3 C7 C8 122.9(4) . . ?
C6 C7 O3 117.6(4) . . ?
C6 C7 C8 119.5(3) . . ?
C7 C8 C9 119.6(3) . . ?
C4 C9 C8 121.6(3) . . ?
O4 C10 O5 125.5(2) . . ?
O4 C10 C11 116.2(2) . . ?
O5 C10 C11 118.4(2) . . ?
C12 C11 C10 115.9(2) . . ?
C11 C12 C13 112.9(3) . . ?
C14 C13 C12 121.4(3) . . ?
C18 C13 C12 121.0(3) . . ?
C18 C13 C14 117.5(3) . . ?
C13 C14 C15 121.9(3) . . ?
C16 C15 C14 119.2(3) . . ?
O6 C16 C15 123.2(3) . . ?
O6 C16 C17 117.6(3) . . ?
C17 C16 C15 119.2(3) . . ?
C16 C17 C18 120.8(3) . . ?
C13 C18 C17 121.4(3) . . ?
O7 C19 Eu1 60.26(14) . . ?
O7 C19 C20 120.5(3) . . ?
O8 C19 Eu1 59.25(14) . . ?
O8 C19 O7 119.5(2) . . ?
O8 C19 C20 120.0(2) . . ?
C20 C19 Eu1 177.84(18) . . ?
C19 C20 C21 113.7(2) . . ?
C22 C21 C20 114.1(2) . . ?
C23 C22 C21 122.0(3) . . ?
C27 C22 C21 121.7(3) . . ?
C27 C22 C23 116.3(3) . . ?
C24 C23 C22 121.8(3) . . ?
C25 C24 C23 120.5(3) . . ?
O9 C25 C24 123.0(3) . . ?
O9 C25 C26 118.0(3) . . ?
C24 C25 C26 119.0(3) . . ?
C25 C26 C27 119.8(3) . . ?
C22 C27 C26 122.5(3) . . ?
N1 C28 C29 123.3(3) . . ?
C30 C29 C28 118.3(3) . . ?
C31 C30 C29 119.5(3) . . ?
C30 C31 C32 119.3(3) . . ?
N1 C32 C31 121.7(3) . . ?
N1 C32 C33 116.4(2) . . ?
C31 C32 C33 121.9(3) . . ?
N2 C33 C32 116.5(2) . . ?
N2 C33 C34 121.4(3) . . ?
C34 C33 C32 122.1(3) . . ?
C35 C34 C33 119.5(3) . . ?
C36 C35 C34 119.0(3) . . ?
C35 C36 C37 118.9(3) . . ?
N2 C37 C36 123.4(3) . . ?

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

data_er
_database_code_depnum_ccdc_archive 'CCDC 1857279'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 Er2 N4 O18, 4(H2 O)'
_chemical_formula_sum            'C74 H78 Er2 N4 O22'
_chemical_formula_weight         1709.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3201(10)
_cell_length_b                   12.0641(10)
_cell_length_c                   15.0263(12)
_cell_angle_alpha                88.3840(10)
_cell_angle_beta                 83.721(2)
_cell_angle_gamma                68.5350(10)
_cell_volume                     1898.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3813
_cell_measurement_theta_min      2.2555
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10968
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5284
_reflns_number_total             8142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         2.297
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.37694(3) 0.48819(3) 0.60108(2) 0.03470(13) Uani 1 1 d . . . . .
O1 O 0.4579(5) 0.6357(5) 0.6277(3) 0.0403(13) Uani 1 1 d . . . . .
O2 O 0.6105(6) 0.6413(5) 0.5174(3) 0.0505(15) Uani 1 1 d . . . . .
O3 O 0.7989(8) 1.0161(7) 0.9383(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.820600 1.070851 0.915133 0.115 Uiso 1 1 calc GR . . . .
O4 O 0.4076(5) 0.5942(5) 0.4524(3) 0.0426(13) Uani 1 1 d . . . . .
O5 O 0.2213(5) 0.6586(5) 0.5355(3) 0.0433(13) Uani 1 1 d . . . . .
O6 O 0.2970(9) 1.1334(7) 0.7352(4) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.287755 1.203025 0.719016 0.125 Uiso 1 1 calc GR . . . .
O7 O 0.4996(6) 0.4179(5) 0.7418(3) 0.0510(15) Uani 1 1 d . . . . .
O8 O 0.4048(6) 0.3060(5) 0.6892(3) 0.0530(16) Uani 1 1 d . . . . .
O9 O 0.3062(6) 0.5787(6) 1.1648(4) 0.0589(17) Uani 1 1 d . . . . .
H9 H 0.362993 0.562710 1.199869 0.088 Uiso 1 1 calc GR . . . .
O1W O 0.8864(9) 1.1878(8) 0.8654(7) 0.119(3) Uani 1 1 d . . . . .
H1WA H 0.837561 1.254632 0.886377 0.178 Uiso 1 1 d R . . . .
H1WB H 0.961150 1.173562 0.877527 0.178 Uiso 1 1 d R . . . .
O2W O 1.1306(8) 1.1506(10) 0.9040(5) 0.116(3) Uani 1 1 d . . . . .
H2WA H 1.158798 1.086697 0.932115 0.174 Uiso 1 1 d R . . . .
H2WB H 1.176868 1.146497 0.855585 0.174 Uiso 1 1 d R . . . .
N1 N 0.1615(6) 0.4580(6) 0.6289(4) 0.0417(16) Uani 1 1 d . . . . .
N2 N 0.2254(6) 0.6000(6) 0.7378(4) 0.0441(17) Uani 1 1 d . . . . .
C1 C 0.5453(8) 0.6725(7) 0.5947(5) 0.0389(18) Uani 1 1 d . . . . .
C2 C 0.5703(11) 0.7684(10) 0.6492(6) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.555458 0.839728 0.613687 0.087 Uiso 1 1 calc R . . . .
H2B H 0.510742 0.789222 0.703047 0.087 Uiso 1 1 calc R . . . .
C3 C 0.7055(10) 0.7243(9) 0.6748(7) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.763790 0.717690 0.621099 0.087 Uiso 1 1 calc R . . . .
H3B H 0.725360 0.645210 0.699577 0.087 Uiso 1 1 calc R . . . .
C4 C 0.7286(10) 0.8053(8) 0.7434(5) 0.058(3) Uani 1 1 d . . . . .
C5 C 0.8134(10) 0.8646(9) 0.7206(5) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.854256 0.856830 0.662646 0.069 Uiso 1 1 calc R . . . .
C6 C 0.8386(10) 0.9367(9) 0.7843(5) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.896059 0.974419 0.767831 0.072 Uiso 1 1 calc R . . . .
C7 C 0.7772(9) 0.9506(8) 0.8711(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.6918(11) 0.8923(9) 0.8951(5) 0.066(3) Uani 1 1 d . . . . .
H8 H 0.649734 0.901110 0.952670 0.080 Uiso 1 1 calc R . . . .
C9 C 0.6700(11) 0.8204(10) 0.8315(6) 0.071(3) Uani 1 1 d . . . . .
H9A H 0.614293 0.781194 0.848801 0.085 Uiso 1 1 calc R . . . .
C10 C 0.2982(8) 0.6735(7) 0.4703(5) 0.0381(18) Uani 1 1 d . . . . .
C11 C 0.2572(9) 0.7876(7) 0.4136(5) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.331703 0.807743 0.395515 0.062 Uiso 1 1 calc R . . . .
H11B H 0.226670 0.770603 0.359632 0.062 Uiso 1 1 calc R . . . .
C12 C 0.1550(9) 0.8942(8) 0.4602(6) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.086910 0.870220 0.488234 0.062 Uiso 1 1 calc R . . . .
H12B H 0.119441 0.953609 0.415814 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2035(9) 0.9515(7) 0.5324(5) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.1634(10) 0.9430(9) 0.6227(6) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.114076 0.897405 0.639487 0.078 Uiso 1 1 calc R . . . .
C15 C 0.1975(11) 1.0032(9) 0.6885(6) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.170711 0.996292 0.748505 0.082 Uiso 1 1 calc R . . . .
C16 C 0.2700(10) 1.0725(9) 0.6656(5) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.3133(10) 1.0806(9) 0.5771(5) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.362843 1.126250 0.561361 0.072 Uiso 1 1 calc R . . . .
C18 C 0.2813(10) 1.0183(9) 0.5100(6) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.312403 1.021896 0.450478 0.076 Uiso 1 1 calc R . . . .
C19 C 0.4784(8) 0.3204(7) 0.7430(4) 0.0397(19) Uani 1 1 d . . . . .
C20 C 0.5398(9) 0.2186(8) 0.8053(5) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.614413 0.228138 0.824973 0.058 Uiso 1 1 calc R . . . .
H20B H 0.568627 0.144137 0.771893 0.058 Uiso 1 1 calc R . . . .
C21 C 0.4489(10) 0.2107(8) 0.8899(5) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.370783 0.209256 0.869967 0.068 Uiso 1 1 calc R . . . .
H21B H 0.489391 0.135799 0.919254 0.068 Uiso 1 1 calc R . . . .
C22 C 0.4135(9) 0.3122(8) 0.9592(5) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.2895(10) 0.3941(9) 0.9744(5) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.227963 0.391061 0.939333 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2551(9) 0.4831(8) 1.0432(5) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.171410 0.537020 1.052262 0.064 Uiso 1 1 calc R . . . .
C25 C 0.3442(8) 0.4907(7) 1.0968(5) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.4707(9) 0.4115(8) 1.0806(5) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.532632 0.417358 1.114103 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5045(9) 0.3218(8) 1.0125(5) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.588360 0.268400 1.003147 0.062 Uiso 1 1 calc R . . . .
C28 C 0.1287(10) 0.3901(10) 0.5722(6) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.183117 0.360757 0.520233 0.081 Uiso 1 1 calc R . . . .
C29 C 0.0187(11) 0.3617(11) 0.5868(7) 0.078(3) Uani 1 1 d . . . . .
H29 H -0.002248 0.319568 0.544234 0.093 Uiso 1 1 calc R . . . .
C30 C -0.0580(12) 0.3988(11) 0.6674(8) 0.086(4) Uani 1 1 d . . . . .
H30 H -0.128027 0.376562 0.682356 0.103 Uiso 1 1 calc R . . . .
C31 C -0.0269(10) 0.4709(11) 0.7259(7) 0.077(3) Uani 1 1 d . . . . .
H31 H -0.079177 0.499663 0.778825 0.092 Uiso 1 1 calc R . . . .
C32 C 0.0812(8) 0.4993(8) 0.7050(5) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.1155(8) 0.5795(8) 0.7651(5) 0.047(2) Uani 1 1 d . . . . .
C34 C 0.0352(10) 0.6368(10) 0.8443(6) 0.068(3) Uani 1 1 d . . . . .
H34 H -0.038636 0.622144 0.863356 0.082 Uiso 1 1 calc R . . . .
C35 C 0.0718(10) 0.7165(9) 0.8926(6) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.021742 0.753990 0.944255 0.081 Uiso 1 1 calc R . . . .
C36 C 0.1794(10) 0.7385(9) 0.8640(5) 0.064(3) Uani 1 1 d . . . . .
H36 H 0.202223 0.792111 0.894789 0.076 Uiso 1 1 calc R . . . .
C37 C 0.2554(10) 0.6785(9) 0.7869(5) 0.058(2) Uani 1 1 d . . . . .
H37 H 0.329610 0.692671 0.768333 0.070 Uiso 1 1 calc R . . . .


_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
Er1 O1 2.341(5) . ?
Er1 O2 2.360(5) 2_666 ?
Er1 O4 2.329(6) 2_666 ?
Er1 O4 2.596(5) . ?
Er1 O5 2.432(5) . ?
Er1 O7 2.608(5) . ?
Er1 O8 2.471(6) . ?
Er1 N1 2.583(7) . ?
Er1 N2 2.584(6) . ?
Er1 C10 2.886(7) . ?
Er1 C19 2.926(8) . ?
O1 C1 1.274(9) . ?
O2 Er1 2.360(5) 2_666 ?
O2 C1 1.292(9) . ?
O3 C7 1.394(9) . ?
O4 Er1 2.329(6) 2_666 ?
O4 C10 1.263(9) . ?
O5 C10 1.291(9) . ?
O6 C16 1.416(10) . ?
O7 C19 1.283(9) . ?
O8 C19 1.281(9) . ?
O9 C25 1.409(9) . ?
N1 C28 1.365(10) . ?
N1 C32 1.363(10) . ?
N2 C33 1.372(11) . ?
N2 C37 1.374(11) . ?
C1 C2 1.560(11) . ?
C2 C3 1.515(13) . ?
C3 C4 1.546(11) . ?
C4 C5 1.403(13) . ?
C4 C9 1.400(12) . ?
C5 C6 1.430(12) . ?
C6 C7 1.394(12) . ?
C7 C8 1.403(13) . ?
C8 C9 1.407(12) . ?
C10 C11 1.546(11) . ?
C11 C12 1.506(12) . ?
C12 C13 1.551(11) . ?
C13 C14 1.396(12) . ?
C13 C18 1.407(13) . ?
C14 C15 1.408(12) . ?
C15 C16 1.385(13) . ?
C16 C17 1.379(11) . ?
C17 C18 1.427(13) . ?
C19 C20 1.522(11) . ?
C20 C21 1.570(11) . ?
C21 C22 1.538(11) . ?
C22 C23 1.388(12) . ?
C22 C27 1.410(12) . ?
C23 C24 1.430(12) . ?
C24 C25 1.386(12) . ?
C25 C26 1.399(12) . ?
C26 C27 1.428(12) . ?
C28 C29 1.402(13) . ?
C29 C30 1.392(15) . ?
C30 C31 1.409(15) . ?
C31 C32 1.390(13) . ?
C32 C33 1.518(12) . ?
C33 C34 1.439(12) . ?
C34 C35 1.420(15) . ?
C35 C36 1.362(14) . ?
C36 C37 1.406(12) . ?

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 Er1 O2 137.47(17) . 2_666 ?
O1 Er1 O4 70.29(16) . . ?
O1 Er1 O5 80.00(18) . . ?
O1 Er1 O7 74.83(18) . . ?
O1 Er1 O8 126.46(17) . . ?
O1 Er1 N1 137.73(19) . . ?
O1 Er1 N2 78.2(2) . . ?
O1 Er1 C10 70.68(19) . . ?
O1 Er1 C19 100.8(2) . . ?
O2 Er1 O4 72.62(17) 2_666 . ?
O2 Er1 O5 93.2(2) 2_666 . ?
O2 Er1 O7 123.2(2) 2_666 . ?
O2 Er1 O8 81.75(18) 2_666 . ?
O2 Er1 N1 77.34(19) 2_666 . ?
O2 Er1 N2 141.2(2) 2_666 . ?
O2 Er1 C10 84.7(2) 2_666 . ?
O2 Er1 C19 101.8(2) 2_666 . ?
O4 Er1 O1 75.40(18) 2_666 . ?
O4 Er1 O2 74.34(19) 2_666 2_666 ?
O4 Er1 O4 72.7(2) 2_666 . ?
O4 Er1 O5 124.37(17) 2_666 . ?
O4 Er1 O7 136.54(18) . . ?
O4 Er1 O7 74.06(17) 2_666 . ?
O4 Er1 O8 88.5(2) 2_666 . ?
O4 Er1 N1 146.8(2) 2_666 . ?
O4 Er1 N2 141.95(18) 2_666 . ?
O4 Er1 C10 25.96(19) . . ?
O4 Er1 C10 98.0(2) 2_666 . ?
O4 Er1 C19 151.4(2) . . ?
O4 Er1 C19 78.77(19) 2_666 . ?
O5 Er1 O4 52.05(17) . . ?
O5 Er1 O7 143.44(18) . . ?
O5 Er1 O8 144.2(2) . . ?
O5 Er1 N1 73.80(19) . . ?
O5 Er1 N2 76.37(18) . . ?
O5 Er1 C10 26.4(2) . . ?
O5 Er1 C19 155.48(19) . . ?
O7 Er1 C10 145.5(2) . . ?
O7 Er1 C19 26.01(19) . . ?
O8 Er1 O4 151.40(18) . . ?
O8 Er1 O7 51.64(18) . . ?
O8 Er1 N1 70.5(2) . . ?
O8 Er1 N2 85.5(2) . . ?
O8 Er1 C10 162.8(2) . . ?
O8 Er1 C19 25.7(2) . . ?
N1 Er1 O4 114.52(18) . . ?
N1 Er1 O7 108.66(19) . . ?
N1 Er1 N2 63.8(2) . . ?
N1 Er1 C10 96.2(2) . . ?
N1 Er1 C19 90.6(2) . . ?
N2 Er1 O4 122.52(19) . . ?
N2 Er1 O7 72.88(19) . . ?
N2 Er1 C10 98.6(2) . . ?
N2 Er1 C19 79.8(2) . . ?
C10 Er1 C19 171.4(2) . . ?
C1 O1 Er1 139.4(4) . . ?
C1 O2 Er1 137.0(5) . 2_666 ?
Er1 O4 Er1 107.3(2) 2_666 . ?
C10 O4 Er1 158.2(5) . 2_666 ?
C10 O4 Er1 90.0(4) . . ?
C10 O5 Er1 96.8(5) . . ?
C19 O7 Er1 91.0(4) . . ?
C19 O8 Er1 97.4(5) . . ?
C28 N1 Er1 121.4(6) . . ?
C32 N1 Er1 121.4(5) . . ?
C32 N1 C28 116.8(8) . . ?
C33 N2 Er1 121.1(5) . . ?
C33 N2 C37 118.3(7) . . ?
C37 N2 Er1 120.6(6) . . ?
O1 C1 O2 125.1(6) . . ?
O1 C1 C2 117.6(7) . . ?
O2 C1 C2 117.2(7) . . ?
C3 C2 C1 111.7(8) . . ?
C2 C3 C4 114.0(8) . . ?
C5 C4 C3 121.0(8) . . ?
C9 C4 C3 122.3(9) . . ?
C9 C4 C5 116.7(8) . . ?
C4 C5 C6 121.5(8) . . ?
C7 C6 C5 120.0(9) . . ?
O3 C7 C6 123.9(9) . . ?
O3 C7 C8 116.8(8) . . ?
C6 C7 C8 119.2(8) . . ?
C7 C8 C9 119.7(8) . . ?
C4 C9 C8 122.9(9) . . ?
O4 C10 Er1 64.1(4) . . ?
O4 C10 O5 119.9(7) . . ?
O4 C10 C11 119.7(7) . . ?
O5 C10 Er1 56.8(4) . . ?
O5 C10 C11 120.5(7) . . ?
C11 C10 Er1 169.7(5) . . ?
C12 C11 C10 114.9(7) . . ?
C11 C12 C13 113.7(7) . . ?
C14 C13 C12 119.6(9) . . ?
C14 C13 C18 118.1(8) . . ?
C18 C13 C12 122.2(8) . . ?
C13 C14 C15 120.3(9) . . ?
C16 C15 C14 121.2(9) . . ?
C15 C16 O6 117.9(8) . . ?
C17 C16 O6 122.2(9) . . ?
C17 C16 C15 119.9(9) . . ?
C16 C17 C18 119.5(9) . . ?
C13 C18 C17 121.0(8) . . ?
O7 C19 Er1 63.0(4) . . ?
O7 C19 C20 122.5(7) . . ?
O8 C19 Er1 56.9(4) . . ?
O8 C19 O7 119.5(7) . . ?
O8 C19 C20 118.0(7) . . ?
C20 C19 Er1 171.1(5) . . ?
C19 C20 C21 114.0(7) . . ?
C22 C21 C20 115.5(7) . . ?
C23 C22 C21 121.1(8) . . ?
C23 C22 C27 117.7(8) . . ?
C27 C22 C21 121.1(9) . . ?
C22 C23 C24 120.9(8) . . ?
C25 C24 C23 121.2(9) . . ?
C24 C25 O9 119.6(8) . . ?
C24 C25 C26 118.8(7) . . ?
C26 C25 O9 121.7(7) . . ?
C25 C26 C27 119.8(8) . . ?
C22 C27 C26 121.5(9) . . ?
N1 C28 C29 124.6(9) . . ?
C30 C29 C28 117.6(10) . . ?
C29 C30 C31 118.4(11) . . ?
C32 C31 C30 120.4(9) . . ?
N1 C32 C31 121.9(8) . . ?
N1 C32 C33 116.2(8) . . ?
C31 C32 C33 121.9(8) . . ?
N2 C33 C32 116.4(7) . . ?
N2 C33 C34 120.9(8) . . ?
C34 C33 C32 122.6(9) . . ?
C35 C34 C33 118.1(10) . . ?
C36 C35 C34 120.7(8) . . ?
C35 C36 C37 118.7(9) . . ?
N2 C37 C36 123.3(10) . . ?

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

data_gd
_database_code_depnum_ccdc_archive 'CCDC 1857276'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_gd                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB     .     Please Check 
RESPONSE: No hydrogen bond.
;



_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 Gd2 N4 O18, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 Gd2 N8 O22'
_chemical_formula_weight         2002.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.1988(12)
_cell_length_b                   12.2560(9)
_cell_length_c                   20.2497(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.0240(10)
_cell_angle_gamma                90
_cell_volume                     4265.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6376
_cell_measurement_theta_min      2.2290
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.505
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8277
_reflns_number_total             10582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.45663(2) 0.36729(2) 0.53805(2) 0.02697(4) Uani 1 1 d . . . . .
O1 O 0.52558(12) 0.26959(16) 0.45282(10) 0.0501(5) Uani 1 1 d . . . . .
O2 O 0.53508(10) 0.44404(14) 0.44406(9) 0.0339(4) Uani 1 1 d . . . . .
O3 O 0.91730(18) 0.3544(3) 0.20504(15) 0.0909(10) Uani 1 1 d . . . . .
H3 H 0.902682 0.326440 0.168817 0.136 Uiso 1 1 calc GR . . . .
O4 O 0.58357(10) 0.39619(15) 0.57524(9) 0.0379(4) Uani 1 1 d . . . . .
O5 O 0.63020(10) 0.55147(15) 0.53811(9) 0.0377(4) Uani 1 1 d . . . . .
O6 O 1.07373(11) 0.3518(2) 0.66532(11) 0.0606(6) Uani 1 1 d . . . . .
H6 H 1.104166 0.350436 0.633782 0.091 Uiso 1 1 calc GR . . . .
O7 O 0.44344(11) 0.38377(15) 0.65903(9) 0.0400(4) Uani 1 1 d . . . . .
O8 O 0.33724(10) 0.36140(16) 0.60042(9) 0.0423(5) Uani 1 1 d . . . . .
O9 O 0.43330(14) -0.11310(18) 0.75072(12) 0.0593(6) Uani 1 1 d . . . . .
H9 H 0.475379 -0.105729 0.772609 0.089 Uiso 1 1 calc GR . . . .
O1W O 0.8563(2) 0.3017(3) 0.08086(15) 0.1123(11) Uani 1 1 d . . . . .
H1WA H 0.865920 0.349317 0.052478 0.135 Uiso 1 1 d R . . . .
H1WB H 0.874870 0.241197 0.069878 0.135 Uiso 1 1 d R . . . .
O2W O 1.17719(13) 0.3505(2) 0.56774(14) 0.0702(7) Uani 1 1 d . . . . .
H2WA H 1.165788 0.287496 0.552850 0.105 Uiso 1 1 d G . . . .
H2WB H 1.225308 0.346661 0.578575 0.105 Uiso 1 1 d G . . . .
N1 N 0.48986(13) 0.18223(18) 0.58931(11) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.37671(12) 0.20147(18) 0.49697(11) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.88213(18) 0.4473(3) -0.01886(16) 0.0720(9) Uani 1 1 d . . . . .
C38 C 0.8697(2) 0.3932(4) -0.0755(2) 0.0818(13) Uani 1 1 d . . . . .
H38 H 0.853571 0.320955 -0.073227 0.098 Uiso 1 1 calc R . . . .
C39 C 0.8792(2) 0.4366(5) -0.1354(2) 0.0846(13) Uani 1 1 d . . . . .
H39 H 0.868958 0.395540 -0.173331 0.102 Uiso 1 1 calc R . . . .
C40 C 0.9039(3) 0.5416(4) -0.1398(2) 0.0860(13) Uani 1 1 d . . . . .
H40 H 0.912257 0.573328 -0.180672 0.103 Uiso 1 1 calc R . . . .
C41 C 0.9161(2) 0.5990(4) -0.0828(2) 0.0740(11) Uani 1 1 d . . . . .
H41 H 0.933158 0.670960 -0.084342 0.089 Uiso 1 1 calc R . . . .
C42 C 0.90334(19) 0.5512(3) -0.02354(19) 0.0585(9) Uani 1 1 d . . . . .
C44 C 0.91457(19) 0.5599(3) 0.09979(19) 0.0630(10) Uani 1 1 d . . . . .
H44 H 0.910518 0.484306 0.101912 0.076 Uiso 1 1 calc R . . . .
C43 C 0.9140(2) 0.6095(3) 0.0398(2) 0.0605(9) Uani 1 1 d . . . . .
N4 N 0.9197(2) 0.7164(3) 0.03500(18) 0.0937(12) Uani 1 1 d . . . . .
C45 C 0.9285(3) 0.7715(4) 0.0919(3) 0.1114(18) Uani 1 1 d . . . . .
H45 H 0.934117 0.846818 0.089192 0.134 Uiso 1 1 calc R . . . .
C46 C 0.9301(3) 0.7269(4) 0.1528(3) 0.0869(13) Uani 1 1 d . . . . .
H46 H 0.937153 0.769650 0.190476 0.104 Uiso 1 1 calc R . . . .
C47 C 0.9210(2) 0.6184(4) 0.1569(2) 0.0733(11) Uani 1 1 d . . . . .
H47 H 0.919095 0.583966 0.197729 0.088 Uiso 1 1 calc R . . . .
C1 C 0.55203(16) 0.3500(2) 0.42467(14) 0.0366(6) Uani 1 1 d . . . . .
C2 C 0.60559(17) 0.3368(3) 0.36911(15) 0.0467(7) Uani 1 1 d . . . . .
H2A H 0.591137 0.272259 0.343834 0.056 Uiso 1 1 calc R . . . .
H2B H 0.600883 0.399453 0.339954 0.056 Uiso 1 1 calc R . . . .
C3 C 0.68638(19) 0.3267(4) 0.39393(17) 0.0688(11) Uani 1 1 d . . . . .
H3A H 0.691859 0.258104 0.417580 0.083 Uiso 1 1 calc R . . . .
H3B H 0.697037 0.384928 0.425374 0.083 Uiso 1 1 calc R . . . .
C4 C 0.74641(18) 0.3307(3) 0.34202(16) 0.0513(8) Uani 1 1 d . . . . .
C5 C 0.8167(2) 0.3790(3) 0.35581(18) 0.0624(10) Uani 1 1 d . . . . .
H5 H 0.826282 0.408930 0.397496 0.075 Uiso 1 1 calc R . . . .
C6 C 0.8730(2) 0.3846(3) 0.3106(2) 0.0676(10) Uani 1 1 d . . . . .
H6A H 0.920812 0.416070 0.321986 0.081 Uiso 1 1 calc R . . . .
C7 C 0.8596(2) 0.3447(3) 0.24903(19) 0.0615(10) Uani 1 1 d . . . . .
C8 C 0.7897(2) 0.2968(3) 0.23307(17) 0.0626(9) Uani 1 1 d . . . . .
H8 H 0.779932 0.269532 0.190718 0.075 Uiso 1 1 calc R . . . .
C9 C 0.73381(19) 0.2890(3) 0.27959(17) 0.0555(8) Uani 1 1 d . . . . .
H9A H 0.686746 0.255027 0.268692 0.067 Uiso 1 1 calc R . . . .
C10 C 0.63702(14) 0.4625(2) 0.56724(13) 0.0335(6) Uani 1 1 d . . . . .
C11 C 0.71561(15) 0.4301(3) 0.59435(16) 0.0479(8) Uani 1 1 d . . . . .
H11A H 0.711684 0.415666 0.641215 0.058 Uiso 1 1 calc R . . . .
H11B H 0.730329 0.362259 0.573456 0.058 Uiso 1 1 calc R . . . .
C12 C 0.77814(16) 0.5097(3) 0.58570(19) 0.0615(10) Uani 1 1 d . . . . .
H12A H 0.767533 0.574196 0.611671 0.074 Uiso 1 1 calc R . . . .
H12B H 0.778336 0.531438 0.539642 0.074 Uiso 1 1 calc R . . . .
C13 C 0.85737(16) 0.4665(3) 0.60596(17) 0.0488(8) Uani 1 1 d . . . . .
C14 C 0.91151(18) 0.4437(3) 0.56022(17) 0.0576(9) Uani 1 1 d . . . . .
H14 H 0.898782 0.454147 0.515648 0.069 Uiso 1 1 calc R . . . .
C15 C 0.98471(17) 0.4055(3) 0.57847(16) 0.0536(8) Uani 1 1 d . . . . .
H15 H 1.020873 0.391109 0.546534 0.064 Uiso 1 1 calc R . . . .
C16 C 1.00350(15) 0.3892(3) 0.64361(15) 0.0445(7) Uani 1 1 d . . . . .
C17 C 0.94977(17) 0.4114(3) 0.68914(16) 0.0556(9) Uani 1 1 d . . . . .
H17 H 0.962079 0.400634 0.733749 0.067 Uiso 1 1 calc R . . . .
C18 C 0.87794(17) 0.4494(3) 0.67023(17) 0.0553(9) Uani 1 1 d . . . . .
H18 H 0.842054 0.463888 0.702384 0.066 Uiso 1 1 calc R . . . .
C19 C 0.37084(16) 0.3754(2) 0.65549(14) 0.0363(6) Uani 1 1 d . . . . .
C20 C 0.32477(18) 0.3831(2) 0.71642(14) 0.0452(7) Uani 1 1 d . . . . .
H20A H 0.292370 0.447806 0.713502 0.054 Uiso 1 1 calc R . . . .
H20B H 0.360355 0.391783 0.754293 0.054 Uiso 1 1 calc R . . . .
C21 C 0.27350(17) 0.2851(3) 0.72781(15) 0.0494(8) Uani 1 1 d . . . . .
H21A H 0.244913 0.297173 0.767603 0.059 Uiso 1 1 calc R . . . .
H21B H 0.235868 0.279057 0.691171 0.059 Uiso 1 1 calc R . . . .
C22 C 0.31664(16) 0.1803(3) 0.73454(14) 0.0417(7) Uani 1 1 d . . . . .
C23 C 0.37453(19) 0.1649(3) 0.78192(15) 0.0511(8) Uani 1 1 d . . . . .
H23 H 0.387380 0.221795 0.810662 0.061 Uiso 1 1 calc R . . . .
C24 C 0.41386(18) 0.0685(3) 0.78815(15) 0.0511(8) Uani 1 1 d . . . . .
H24 H 0.453088 0.060753 0.820615 0.061 Uiso 1 1 calc R . . . .
C25 C 0.39596(17) -0.0163(3) 0.74712(15) 0.0461(7) Uani 1 1 d . . . . .
C26 C 0.3378(2) -0.0031(3) 0.69994(16) 0.0600(9) Uani 1 1 d . . . . .
H26 H 0.324330 -0.060555 0.671775 0.072 Uiso 1 1 calc R . . . .
C27 C 0.29967(19) 0.0939(3) 0.69415(16) 0.0558(8) Uani 1 1 d . . . . .
H27 H 0.260668 0.101541 0.661491 0.067 Uiso 1 1 calc R . . . .
C28 C 0.54766(18) 0.1745(3) 0.63395(15) 0.0479(7) Uani 1 1 d . . . . .
H28 H 0.571978 0.238335 0.648544 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5733(2) 0.0777(3) 0.65958(16) 0.0553(8) Uani 1 1 d . . . . .
H29 H 0.612945 0.075641 0.692003 0.066 Uiso 1 1 calc R . . . .
C30 C 0.5398(2) -0.0155(3) 0.63683(17) 0.0577(9) Uani 1 1 d . . . . .
H30 H 0.557452 -0.082925 0.652120 0.069 Uiso 1 1 calc R . . . .
C31 C 0.48018(19) -0.0092(2) 0.59146(16) 0.0505(8) Uani 1 1 d . . . . .
H31 H 0.456082 -0.072570 0.575878 0.061 Uiso 1 1 calc R . . . .
C32 C 0.45550(16) 0.0902(2) 0.56865(14) 0.0379(6) Uani 1 1 d . . . . .
C33 C 0.39096(16) 0.1017(2) 0.52036(14) 0.0380(6) Uani 1 1 d . . . . .
C34 C 0.3467(2) 0.0140(3) 0.49850(17) 0.0576(9) Uani 1 1 d . . . . .
H34 H 0.356438 -0.055299 0.515656 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2891(2) 0.0290(3) 0.45194(19) 0.0647(10) Uani 1 1 d . . . . .
H35 H 0.258393 -0.029410 0.437525 0.078 Uiso 1 1 calc R . . . .
C36 C 0.27674(18) 0.1296(3) 0.42681(18) 0.0590(9) Uani 1 1 d . . . . .
H36 H 0.239116 0.141133 0.393431 0.071 Uiso 1 1 calc R . . . .
C37 C 0.32031(16) 0.2137(3) 0.45117(15) 0.0484(7) Uani 1 1 d . . . . .
H37 H 0.310116 0.283434 0.434945 0.058 Uiso 1 1 calc R . . . .


_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
Gd1 Gd1 3.9172(3) 3_666 ?
Gd1 O1 2.4420(19) . ?
Gd1 O2 2.3441(18) 3_666 ?
Gd1 O2 2.5512(17) . ?
Gd1 O4 2.3115(17) . ?
Gd1 O5 2.3319(17) 3_666 ?
Gd1 O7 2.4765(19) . ?
Gd1 O8 2.4495(18) . ?
Gd1 N1 2.551(2) . ?
Gd1 N2 2.575(2) . ?
Gd1 C1 2.876(3) . ?
Gd1 C19 2.844(3) . ?
O1 C1 1.233(3) . ?
O2 Gd1 2.3442(18) 3_666 ?
O2 C1 1.255(3) . ?
O3 C7 1.361(4) . ?
O4 C10 1.242(3) . ?
O5 Gd1 2.3318(17) 3_666 ?
O5 C10 1.243(3) . ?
O6 C16 1.351(3) . ?
O7 C19 1.252(3) . ?
O8 C19 1.250(3) . ?
O9 C25 1.350(4) . ?
N1 C28 1.323(3) . ?
N1 C32 1.334(3) . ?
N2 C33 1.331(3) . ?
N2 C37 1.327(3) . ?
N3 C38 1.335(5) . ?
N3 C42 1.328(4) . ?
C38 C39 1.339(6) . ?
C39 C40 1.359(6) . ?
C40 C41 1.363(6) . ?
C41 C42 1.360(5) . ?
C42 C43 1.475(5) . ?
C44 C43 1.357(5) . ?
C44 C47 1.361(5) . ?
C43 N4 1.318(5) . ?
N4 C45 1.340(6) . ?
C45 C46 1.348(6) . ?
C46 C47 1.342(6) . ?
C1 C2 1.488(4) . ?
C2 C3 1.466(4) . ?
C3 C4 1.500(4) . ?
C4 C5 1.366(5) . ?
C4 C9 1.373(4) . ?
C5 C6 1.358(5) . ?
C6 C7 1.351(5) . ?
C7 C8 1.368(5) . ?
C8 C9 1.372(4) . ?
C10 C11 1.495(3) . ?
C11 C12 1.468(4) . ?
C12 C13 1.506(4) . ?
C13 C14 1.365(4) . ?
C13 C18 1.353(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.362(4) . ?
C16 C17 1.356(4) . ?
C17 C18 1.362(4) . ?
C19 C20 1.493(4) . ?
C20 C21 1.512(4) . ?
C21 C22 1.487(4) . ?
C22 C23 1.371(4) . ?
C22 C27 1.363(4) . ?
C23 C24 1.365(4) . ?
C24 C25 1.359(4) . ?
C25 C26 1.368(4) . ?
C26 C27 1.361(5) . ?
C28 C29 1.363(4) . ?
C29 C30 1.352(5) . ?
C30 C31 1.354(4) . ?
C31 C32 1.365(4) . ?
C32 C33 1.460(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.357(5) . ?
C35 C36 1.348(5) . ?
C36 C37 1.357(4) . ?

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 Gd1 Gd1 85.87(5) . 3_666 ?
O1 Gd1 O2 51.00(6) . . ?
O1 Gd1 O7 143.41(7) . . ?
O1 Gd1 O8 141.89(7) . . ?
O1 Gd1 N1 75.18(7) . . ?
O1 Gd1 N2 69.62(7) . . ?
O1 Gd1 C1 25.16(7) . . ?
O1 Gd1 C19 152.53(7) . . ?
O2 Gd1 Gd1 38.71(4) 3_666 3_666 ?
O2 Gd1 Gd1 35.07(4) . 3_666 ?
O2 Gd1 O1 124.37(6) 3_666 . ?
O2 Gd1 O2 73.78(6) 3_666 . ?
O2 Gd1 O7 76.93(6) 3_666 . ?
O2 Gd1 O8 89.82(6) 3_666 . ?
O2 Gd1 N1 143.39(7) 3_666 . ?
O2 Gd1 N2 109.90(6) . . ?
O2 Gd1 N2 149.01(7) 3_666 . ?
O2 Gd1 C1 25.86(6) . . ?
O2 Gd1 C1 99.36(7) 3_666 . ?
O2 Gd1 C19 156.13(7) . . ?
O2 Gd1 C19 82.35(7) 3_666 . ?
O4 Gd1 Gd1 68.44(4) . 3_666 ?
O4 Gd1 O1 80.14(7) . . ?
O4 Gd1 O2 75.34(6) . 3_666 ?
O4 Gd1 O2 70.63(6) . . ?
O4 Gd1 O5 136.51(6) . 3_666 ?
O4 Gd1 O7 77.51(6) . . ?
O4 Gd1 O8 129.48(6) . . ?
O4 Gd1 N1 78.94(7) . . ?
O4 Gd1 N2 135.52(7) . . ?
O4 Gd1 C1 73.30(7) . . ?
O4 Gd1 C19 103.54(7) . . ?
O5 Gd1 Gd1 68.23(4) 3_666 3_666 ?
O5 Gd1 O1 93.30(7) 3_666 . ?
O5 Gd1 O2 73.44(6) 3_666 3_666 ?
O5 Gd1 O2 72.08(6) 3_666 . ?
O5 Gd1 O7 122.72(6) 3_666 . ?
O5 Gd1 O8 79.90(6) 3_666 . ?
O5 Gd1 N1 141.07(7) 3_666 . ?
O5 Gd1 N2 78.54(7) 3_666 . ?
O5 Gd1 C1 82.74(7) 3_666 . ?
O5 Gd1 C19 101.48(7) 3_666 . ?
O7 Gd1 Gd1 111.77(4) . 3_666 ?
O7 Gd1 O2 141.01(6) . . ?
O7 Gd1 N1 72.36(7) . . ?
O7 Gd1 N2 108.50(7) . . ?
O7 Gd1 C1 150.50(7) . . ?
O7 Gd1 C19 26.07(7) . . ?
O8 Gd1 Gd1 124.41(5) . 3_666 ?
O8 Gd1 O2 150.52(6) . . ?
O8 Gd1 O7 52.02(6) . . ?
O8 Gd1 N1 86.78(7) . . ?
O8 Gd1 N2 72.28(7) . . ?
O8 Gd1 C1 157.15(7) . . ?
O8 Gd1 C19 25.96(7) . . ?
N1 Gd1 Gd1 144.64(5) . 3_666 ?
N1 Gd1 O2 120.98(6) . . ?
N1 Gd1 N2 62.55(7) . . ?
N1 Gd1 C1 97.67(8) . . ?
N1 Gd1 C19 78.82(7) . . ?
N2 Gd1 Gd1 137.28(5) . 3_666 ?
N2 Gd1 C1 89.83(7) . . ?
N2 Gd1 C19 90.62(7) . . ?
C1 Gd1 Gd1 60.74(6) . 3_666 ?
C19 Gd1 Gd1 121.06(5) . 3_666 ?
C19 Gd1 C1 175.76(8) . . ?
C1 O1 Gd1 97.52(17) . . ?
Gd1 O2 Gd1 106.22(6) 3_666 . ?
C1 O2 Gd1 91.70(16) . . ?
C1 O2 Gd1 160.14(17) . 3_666 ?
C10 O4 Gd1 138.82(16) . . ?
C10 O5 Gd1 137.38(16) . 3_666 ?
C19 O7 Gd1 93.59(16) . . ?
C19 O8 Gd1 94.95(16) . . ?
C28 N1 Gd1 119.57(19) . . ?
C28 N1 C32 117.9(2) . . ?
C32 N1 Gd1 122.28(18) . . ?
C33 N2 Gd1 121.37(17) . . ?
C37 N2 Gd1 120.36(19) . . ?
C37 N2 C33 118.3(2) . . ?
C42 N3 C38 116.8(4) . . ?
N3 C38 C39 124.1(5) . . ?
C38 C39 C40 118.9(5) . . ?
C39 C40 C41 118.2(5) . . ?
C42 C41 C40 120.0(4) . . ?
N3 C42 C41 122.0(4) . . ?
N3 C42 C43 115.4(3) . . ?
C41 C42 C43 122.6(4) . . ?
C43 C44 C47 121.4(4) . . ?
C44 C43 C42 123.9(4) . . ?
N4 C43 C42 115.1(4) . . ?
N4 C43 C44 120.9(4) . . ?
C43 N4 C45 116.3(4) . . ?
N4 C45 C46 125.5(5) . . ?
C47 C46 C45 117.4(4) . . ?
C46 C47 C44 118.4(4) . . ?
O1 C1 Gd1 57.32(14) . . ?
O1 C1 O2 119.7(3) . . ?
O1 C1 C2 120.7(3) . . ?
O2 C1 Gd1 62.44(14) . . ?
O2 C1 C2 119.6(3) . . ?
C2 C1 Gd1 175.9(2) . . ?
C3 C2 C1 110.8(3) . . ?
C2 C3 C4 115.1(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C9 117.3(3) . . ?
C9 C4 C3 122.9(3) . . ?
C6 C5 C4 122.1(3) . . ?
C7 C6 C5 120.1(3) . . ?
O3 C7 C8 122.6(4) . . ?
C6 C7 O3 117.9(4) . . ?
C6 C7 C8 119.5(3) . . ?
C7 C8 C9 119.9(3) . . ?
C8 C9 C4 121.0(3) . . ?
O4 C10 O5 125.3(2) . . ?
O4 C10 C11 116.2(2) . . ?
O5 C10 C11 118.5(2) . . ?
C12 C11 C10 115.8(2) . . ?
C11 C12 C13 113.1(3) . . ?
C14 C13 C12 121.3(3) . . ?
C18 C13 C12 121.3(3) . . ?
C18 C13 C14 117.4(3) . . ?
C13 C14 C15 121.6(3) . . ?
C16 C15 C14 119.5(3) . . ?
O6 C16 C15 123.0(3) . . ?
O6 C16 C17 118.0(3) . . ?
C17 C16 C15 119.0(3) . . ?
C16 C17 C18 120.7(3) . . ?
C13 C18 C17 121.8(3) . . ?
O7 C19 Gd1 60.34(14) . . ?
O7 C19 C20 120.3(3) . . ?
O8 C19 Gd1 59.09(14) . . ?
O8 C19 O7 119.4(2) . . ?
O8 C19 C20 120.3(2) . . ?
C20 C19 Gd1 178.2(2) . . ?
C19 C20 C21 113.9(2) . . ?
C22 C21 C20 114.1(2) . . ?
C23 C22 C21 122.1(3) . . ?
C27 C22 C21 121.4(3) . . ?
C27 C22 C23 116.6(3) . . ?
C24 C23 C22 121.9(3) . . ?
C25 C24 C23 120.3(3) . . ?
O9 C25 C24 122.8(3) . . ?
O9 C25 C26 118.4(3) . . ?
C24 C25 C26 118.8(3) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C22 122.3(3) . . ?
N1 C28 C29 123.2(3) . . ?
C30 C29 C28 118.5(3) . . ?
C29 C30 C31 119.1(3) . . ?
C30 C31 C32 119.9(3) . . ?
N1 C32 C31 121.3(3) . . ?
N1 C32 C33 116.5(2) . . ?
C31 C32 C33 122.2(3) . . ?
N2 C33 C32 117.0(2) . . ?
N2 C33 C34 120.6(3) . . ?
C34 C33 C32 122.4(3) . . ?
C35 C34 C33 119.9(3) . . ?
C36 C35 C34 119.2(3) . . ?
C35 C36 C37 118.7(3) . . ?
N2 C37 C36 123.3(3) . . ?

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

data_ce
_database_code_depnum_ccdc_archive 'CCDC 1857282'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 Ce2 N4 O18, 4(H2 O)'
_chemical_formula_sum            'C74 H78 Ce2 N4 O22'
_chemical_formula_weight         1655.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4683(17)
_cell_length_b                   12.1254(18)
_cell_length_c                   15.092(2)
_cell_angle_alpha                88.418(3)
_cell_angle_beta                 95.900(3)
_cell_angle_gamma                111.890(3)
_cell_volume                     1936.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.8362
_cell_measurement_theta_min      3.0939
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.1816
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12150
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.694
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4137
_reflns_number_total             8982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.921
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB)
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.62584(5) 0.48687(5) 0.60327(3) 0.0465(2) Uani 1 1 d . . . . .
O1 O 0.6097(7) 0.3522(6) 0.4768(5) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.4603(7) 0.3607(6) 0.3672(4) 0.0635(19) Uani 1 1 d . . . . .
O3 O 0.8077(9) -0.0126(7) 0.0610(5) 0.084(2) Uani 1 1 d . . . . .
H3 H 0.834800 -0.063066 0.084592 0.125 Uiso 1 1 calc GR . . . .
O4 O 0.6033(7) 0.3002(6) 0.7009(5) 0.0640(19) Uani 1 1 d . . . . .
O5 O 0.5005(7) 0.4075(6) 0.7488(4) 0.0568(17) Uani 1 1 d . . . . .
O6 O 0.6903(7) 0.5825(7) 1.1607(5) 0.0672(19) Uani 1 1 d . . . . .
H6 H 0.632761 0.573524 1.191627 0.101 Uiso 1 1 calc GR . . . .
O7 O 0.7867(7) 0.6706(6) 0.5334(4) 0.0615(18) Uani 1 1 d . . . . .
O8 O 0.6020(7) 0.5997(6) 0.4533(4) 0.0608(18) Uani 1 1 d . . . . .
O9 O 0.7068(10) 1.1309(9) 0.7399(5) 0.099(3) Uani 1 1 d . . . . .
H9 H 0.699419 1.194742 0.722783 0.148 Uiso 1 1 calc GR . . . .
O1W O 0.8839(10) -0.1845(10) 0.1282(8) 0.113(3) Uani 1 1 d . . . . .
H1WA H 0.869238 -0.213159 0.179736 0.170 Uiso 1 1 d G . . . .
H1WB H 0.944695 -0.202889 0.114928 0.170 Uiso 1 1 d G . . . .
O2W O 1.1298(9) -0.1492(11) 0.0974(6) 0.121(4) Uani 1 1 d . . . . .
H2WA H 1.158795 -0.085895 0.068882 0.181 Uiso 1 1 d R . . . .
H2WB H 1.174835 -0.144775 0.145722 0.181 Uiso 1 1 d R . . . .
N1 N 0.7910(8) 0.6013(8) 0.7423(5) 0.064(2) Uani 1 1 d . . . . .
N2 N 0.8549(8) 0.4596(7) 0.6332(6) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.5463(10) 0.3229(9) 0.3995(7) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.5731(12) 0.2362(12) 0.3406(8) 0.088(4) Uani 1 1 d . . . . .
H2A H 0.545753 0.158733 0.368214 0.106 Uiso 1 1 calc R . . . .
H2B H 0.522970 0.228485 0.283614 0.106 Uiso 1 1 calc R . . . .
C3 C 0.7084(11) 0.2717(11) 0.3244(8) 0.080(4) Uani 1 1 d . . . . .
H3A H 0.756769 0.269939 0.380641 0.095 Uiso 1 1 calc R . . . .
H3B H 0.738452 0.353244 0.304006 0.095 Uiso 1 1 calc R . . . .
C4 C 0.7358(9) 0.1944(9) 0.2563(7) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.8199(10) 0.1345(10) 0.2783(7) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.859854 0.141346 0.335837 0.077 Uiso 1 1 calc R . . . .
C6 C 0.8440(11) 0.0653(10) 0.2154(7) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.898925 0.026342 0.231924 0.080 Uiso 1 1 calc R . . . .
C7 C 0.7864(10) 0.0539(9) 0.1276(6) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.7052(11) 0.1144(10) 0.1043(7) 0.066(3) Uani 1 1 d . . . . .
H8 H 0.666352 0.108501 0.046456 0.079 Uiso 1 1 calc R . . . .
C9 C 0.6823(11) 0.1840(10) 0.1681(7) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.629297 0.224719 0.150941 0.083 Uiso 1 1 calc R . . . .
C10 C 0.5243(10) 0.3121(9) 0.7505(6) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.4572(10) 0.2112(9) 0.8123(6) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.428598 0.136312 0.779898 0.069 Uiso 1 1 calc R . . . .
H11B H 0.383364 0.222391 0.829937 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5426(10) 0.2044(9) 0.8968(6) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.499092 0.131523 0.927519 0.072 Uiso 1 1 calc R . . . .
H12B H 0.618865 0.199017 0.878397 0.072 Uiso 1 1 calc R . . . .
C13 C 0.5806(10) 0.3074(9) 0.9628(6) 0.055(3) Uani 1 1 d . . . . .
C14 C 0.7033(10) 0.3934(10) 0.9763(7) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.763873 0.390834 0.940689 0.073 Uiso 1 1 calc R . . . .
C15 C 0.7377(10) 0.4823(10) 1.0411(7) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.820587 0.536492 1.048121 0.075 Uiso 1 1 calc R . . . .
C16 C 0.6508(10) 0.4922(9) 1.0959(6) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.5261(10) 0.4091(9) 1.0834(6) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.465473 0.413696 1.117998 0.069 Uiso 1 1 calc R . . . .
C18 C 0.4935(11) 0.3188(10) 1.0181(7) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.410786 0.264130 1.011093 0.078 Uiso 1 1 calc R . . . .
C19 C 0.7095(10) 0.6817(9) 0.4698(6) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.7460(11) 0.7943(9) 0.4141(6) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.776140 0.778379 0.359987 0.077 Uiso 1 1 calc R . . . .
H20B H 0.670259 0.810665 0.396807 0.077 Uiso 1 1 calc R . . . .
C21 C 0.8454(13) 0.9057(12) 0.4577(8) 0.091(4) Uani 1 1 d . . . . .
H21A H 0.872730 0.965793 0.412529 0.110 Uiso 1 1 calc R . . . .
H21B H 0.918020 0.887508 0.481331 0.110 Uiso 1 1 calc R . . . .
C22 C 0.7999(12) 0.9579(10) 0.5340(9) 0.075(3) Uani 1 1 d . . . . .
C23 C 0.7194(14) 1.0193(13) 0.5132(8) 0.091(4) Uani 1 1 d . . . . .
H23 H 0.688321 1.021207 0.454018 0.109 Uiso 1 1 calc R . . . .
C24 C 0.6822(12) 1.0801(10) 0.5795(8) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.629828 1.121968 0.564221 0.094 Uiso 1 1 calc R . . . .
C25 C 0.7285(12) 1.0728(11) 0.6668(8) 0.074(3) Uani 1 1 d . . . . .
C26 C 0.8011(13) 1.0025(12) 0.6867(9) 0.090(4) Uani 1 1 d . . . . .
H26 H 0.827330 0.993738 0.745920 0.109 Uiso 1 1 calc R . . . .
C27 C 0.8349(15) 0.9457(12) 0.6210(9) 0.097(5) Uani 1 1 d . . . . .
H27 H 0.881986 0.898895 0.636807 0.117 Uiso 1 1 calc R . . . .
C28 C 0.7651(11) 0.6806(10) 0.7925(7) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.694531 0.698759 0.773998 0.081 Uiso 1 1 calc R . . . .
C29 C 0.8413(13) 0.7367(11) 0.8718(8) 0.083(4) Uani 1 1 d . . . . .
H29 H 0.822854 0.792871 0.902265 0.100 Uiso 1 1 calc R . . . .
C30 C 0.9413(12) 0.7065(12) 0.9018(8) 0.084(4) Uani 1 1 d . . . . .
H30 H 0.988308 0.737742 0.955453 0.101 Uiso 1 1 calc R . . . .
C31 C 0.9731(10) 0.6283(11) 0.8518(7) 0.069(3) Uani 1 1 d . . . . .
H31 H 1.043495 0.609944 0.870782 0.083 Uiso 1 1 calc R . . . .
C32 C 0.8980(10) 0.5773(10) 0.7725(7) 0.062(3) Uani 1 1 d . . . . .
C33 C 0.9280(10) 0.4945(9) 0.7126(7) 0.058(3) Uani 1 1 d . . . . .
C34 C 1.0341(12) 0.4650(12) 0.7336(9) 0.088(4) Uani 1 1 d . . . . .
H34 H 1.085593 0.490768 0.786555 0.105 Uiso 1 1 calc R . . . .
C35 C 1.0602(14) 0.3955(15) 0.6720(11) 0.111(5) Uani 1 1 d . . . . .
H35 H 1.129447 0.373346 0.684760 0.133 Uiso 1 1 calc R . . . .
C36 C 0.9852(13) 0.3592(13) 0.5929(9) 0.095(4) Uani 1 1 d . . . . .
H36 H 1.004195 0.314316 0.551755 0.114 Uiso 1 1 calc R . . . .
C37 C 0.8817(11) 0.3908(11) 0.5760(7) 0.074(3) Uani 1 1 d . . . . .
H37 H 0.828714 0.363979 0.523797 0.089 Uiso 1 1 calc R . . . .


_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
Ce1 Ce1 4.1147(11) 2_666 ?
Ce1 O1 2.494(7) . ?
Ce1 O2 2.467(7) 2_666 ?
Ce1 O4 2.611(7) . ?
Ce1 O5 2.706(6) . ?
Ce1 O7 2.585(7) . ?
Ce1 O8 2.491(7) 2_666 ?
Ce1 O8 2.655(7) . ?
Ce1 N1 2.701(9) . ?
Ce1 N2 2.759(8) . ?
Ce1 C10 3.036(10) . ?
Ce1 C19 3.000(10) . ?
O1 C1 1.292(11) . ?
O2 Ce1 2.467(7) 2_666 ?
O2 C1 1.284(11) . ?
O3 C7 1.401(11) . ?
O4 C10 1.282(11) . ?
O5 C10 1.283(11) . ?
O6 C16 1.399(11) . ?
O7 C19 1.276(11) . ?
O8 Ce1 2.491(7) 2_666 ?
O8 C19 1.268(12) . ?
O9 C25 1.416(12) . ?
N1 C28 1.373(13) . ?
N1 C32 1.394(12) . ?
N2 C33 1.369(13) . ?
N2 C37 1.349(12) . ?
C1 C2 1.529(13) . ?
C2 C3 1.492(15) . ?
C3 C4 1.541(13) . ?
C4 C5 1.419(14) . ?
C4 C9 1.395(14) . ?
C5 C6 1.396(14) . ?
C6 C7 1.405(14) . ?
C7 C8 1.400(14) . ?
C8 C9 1.404(14) . ?
C10 C11 1.530(13) . ?
C11 C12 1.546(13) . ?
C12 C13 1.521(14) . ?
C13 C14 1.403(14) . ?
C13 C18 1.412(14) . ?
C14 C15 1.391(15) . ?
C15 C16 1.399(13) . ?
C16 C17 1.406(14) . ?
C17 C18 1.411(14) . ?
C19 C20 1.526(13) . ?
C20 C21 1.518(16) . ?
C21 C22 1.552(16) . ?
C22 C23 1.395(16) . ?
C22 C27 1.352(16) . ?
C23 C24 1.446(16) . ?
C24 C25 1.382(15) . ?
C25 C26 1.404(15) . ?
C26 C27 1.388(16) . ?
C28 C29 1.430(15) . ?
C29 C30 1.361(17) . ?
C30 C31 1.399(16) . ?
C31 C32 1.410(14) . ?
C32 C33 1.522(15) . ?
C33 C34 1.395(15) . ?
C34 C35 1.396(18) . ?
C35 C36 1.376(18) . ?
C36 C37 1.376(15) . ?

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 Ce1 Ce1 68.69(16) . 2_666 ?
O1 Ce1 O4 84.3(2) . . ?
O1 Ce1 O5 122.1(2) . . ?
O1 Ce1 O7 93.7(2) . . ?
O1 Ce1 O8 72.4(2) . . ?
O1 Ce1 N1 139.6(3) . . ?
O1 Ce1 N2 79.2(2) . . ?
O1 Ce1 C10 102.2(3) . . ?
O1 Ce1 C19 84.8(2) . . ?
O2 Ce1 Ce1 67.92(16) 2_666 2_666 ?
O2 Ce1 O1 136.5(2) 2_666 . ?
O2 Ce1 O4 125.2(2) 2_666 . ?
O2 Ce1 O5 75.7(2) 2_666 . ?
O2 Ce1 O7 79.5(2) 2_666 . ?
O2 Ce1 O8 70.7(2) 2_666 . ?
O2 Ce1 O8 74.4(2) 2_666 2_666 ?
O2 Ce1 N1 80.6(2) 2_666 . ?
O2 Ce1 N2 137.2(3) 2_666 . ?
O2 Ce1 C10 100.7(3) 2_666 . ?
O2 Ce1 C19 71.0(2) 2_666 . ?
O4 Ce1 Ce1 126.63(17) . 2_666 ?
O4 Ce1 O5 49.58(19) . . ?
O4 Ce1 O8 155.0(2) . . ?
O4 Ce1 N1 82.8(3) . . ?
O4 Ce1 N2 69.8(2) . . ?
O4 Ce1 C10 24.8(2) . . ?
O4 Ce1 C19 163.2(2) . . ?
O5 Ce1 Ce1 108.74(14) . 2_666 ?
O5 Ce1 N2 107.6(2) . . ?
O5 Ce1 C10 25.0(2) . . ?
O5 Ce1 C19 146.7(2) . . ?
O7 Ce1 Ce1 84.99(15) . 2_666 ?
O7 Ce1 O4 143.9(2) . . ?
O7 Ce1 O5 144.1(2) . . ?
O7 Ce1 O8 49.7(2) . . ?
O7 Ce1 N1 75.6(2) . . ?
O7 Ce1 N2 74.4(2) . . ?
O7 Ce1 C10 155.4(2) . . ?
O7 Ce1 C19 25.0(2) . . ?
O8 Ce1 Ce1 38.29(15) 2_666 2_666 ?
O8 Ce1 Ce1 35.55(16) . 2_666 ?
O8 Ce1 O1 73.8(2) 2_666 . ?
O8 Ce1 O4 91.1(2) 2_666 . ?
O8 Ce1 O5 74.4(2) 2_666 . ?
O8 Ce1 O5 138.6(2) . . ?
O8 Ce1 O7 123.0(2) 2_666 . ?
O8 Ce1 O8 73.8(2) 2_666 . ?
O8 Ce1 N1 144.4(2) 2_666 . ?
O8 Ce1 N1 121.1(2) . . ?
O8 Ce1 N2 113.4(2) . . ?
O8 Ce1 N2 148.4(2) 2_666 . ?
O8 Ce1 C10 153.7(3) . . ?
O8 Ce1 C10 79.9(2) 2_666 . ?
O8 Ce1 C19 98.0(3) 2_666 . ?
O8 Ce1 C19 25.0(2) . . ?
N1 Ce1 Ce1 145.56(19) . 2_666 ?
N1 Ce1 O5 75.1(2) . . ?
N1 Ce1 N2 60.4(3) . . ?
N1 Ce1 C10 80.2(3) . . ?
N1 Ce1 C19 97.4(3) . . ?
N2 Ce1 Ce1 140.47(18) . 2_666 ?
N2 Ce1 C10 90.1(3) . . ?
N2 Ce1 C19 95.7(3) . . ?
C10 Ce1 Ce1 118.17(19) . 2_666 ?
C19 Ce1 Ce1 60.0(2) . 2_666 ?
C19 Ce1 C10 171.7(2) . . ?
C1 O1 Ce1 137.6(6) . . ?
C1 O2 Ce1 140.1(7) . 2_666 ?
C10 O4 Ce1 96.5(6) . . ?
C10 O5 Ce1 92.1(6) . . ?
C19 O7 Ce1 96.0(6) . . ?
Ce1 O8 Ce1 106.2(2) 2_666 . ?
C19 O8 Ce1 155.9(6) . 2_666 ?
C19 O8 Ce1 92.9(6) . . ?
C28 N1 Ce1 119.7(7) . . ?
C28 N1 C32 116.2(9) . . ?
C32 N1 Ce1 123.8(7) . . ?
C33 N2 Ce1 120.6(6) . . ?
C37 N2 Ce1 118.3(7) . . ?
C37 N2 C33 119.8(9) . . ?
O1 C1 C2 118.9(9) . . ?
O2 C1 O1 125.0(9) . . ?
O2 C1 C2 116.0(10) . . ?
C3 C2 C1 114.5(10) . . ?
C2 C3 C4 115.6(10) . . ?
C5 C4 C3 122.3(10) . . ?
C9 C4 C3 121.1(9) . . ?
C9 C4 C5 116.6(9) . . ?
C6 C5 C4 121.4(10) . . ?
C5 C6 C7 120.9(9) . . ?
O3 C7 C6 123.9(9) . . ?
C8 C7 O3 117.7(9) . . ?
C8 C7 C6 118.5(9) . . ?
C7 C8 C9 120.0(10) . . ?
C4 C9 C8 122.6(10) . . ?
O4 C10 Ce1 58.7(5) . . ?
O4 C10 O5 120.8(9) . . ?
O4 C10 C11 119.7(9) . . ?
O5 C10 Ce1 63.0(5) . . ?
O5 C10 C11 119.5(9) . . ?
C11 C10 Ce1 170.4(7) . . ?
C10 C11 C12 112.9(9) . . ?
C13 C12 C11 116.2(8) . . ?
C14 C13 C12 123.4(9) . . ?
C14 C13 C18 115.5(10) . . ?
C18 C13 C12 121.0(10) . . ?
C15 C14 C13 122.3(9) . . ?
C14 C15 C16 121.8(10) . . ?
O6 C16 C15 119.6(9) . . ?
O6 C16 C17 122.7(9) . . ?
C15 C16 C17 117.7(10) . . ?
C16 C17 C18 119.7(10) . . ?
C17 C18 C13 123.1(11) . . ?
O7 C19 Ce1 59.0(5) . . ?
O7 C19 C20 120.1(10) . . ?
O8 C19 Ce1 62.1(5) . . ?
O8 C19 O7 120.1(9) . . ?
O8 C19 C20 119.8(9) . . ?
C20 C19 Ce1 169.5(6) . . ?
C21 C20 C19 116.7(9) . . ?
C20 C21 C22 114.2(11) . . ?
C23 C22 C21 119.4(12) . . ?
C27 C22 C21 122.5(11) . . ?
C27 C22 C23 118.1(12) . . ?
C22 C23 C24 122.9(12) . . ?
C25 C24 C23 116.6(11) . . ?
C24 C25 O9 124.5(10) . . ?
C24 C25 C26 119.2(11) . . ?
C26 C25 O9 116.3(11) . . ?
C27 C26 C25 122.3(13) . . ?
C22 C27 C26 120.5(13) . . ?
N1 C28 C29 123.3(11) . . ?
C30 C29 C28 118.8(12) . . ?
C29 C30 C31 119.9(11) . . ?
C30 C31 C32 119.7(10) . . ?
N1 C32 C31 122.0(10) . . ?
N1 C32 C33 114.8(9) . . ?
C31 C32 C33 123.2(9) . . ?
N2 C33 C32 117.7(8) . . ?
N2 C33 C34 121.0(10) . . ?
C34 C33 C32 121.0(11) . . ?
C33 C34 C35 117.5(12) . . ?
C36 C35 C34 121.2(12) . . ?
C37 C36 C35 118.6(12) . . ?
N2 C37 C36 121.8(11) . . ?

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

data_nd
_database_code_depnum_ccdc_archive 'CCDC 1857280'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_nd                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB     .     Please Check 
RESPONSE: No hydrogen bond.
;



_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 N4 Nd2 O18, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 N8 Nd2 O22'
_chemical_formula_weight         1976.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.2971(9)
_cell_length_b                   12.3645(6)
_cell_length_c                   20.2045(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.2910(8)
_cell_angle_gamma                90
_cell_volume                     4317.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2135
_cell_measurement_theta_min      2.2835
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.546
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8304
_reflns_number_total             10715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+0.9682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.45603(2) 0.36626(2) 0.53858(2) 0.02640(5) Uani 1 1 d . . . . .
O1 O 0.52707(12) 0.26784(16) 0.45163(10) 0.0536(5) Uani 1 1 d . . . . .
O2 O 0.53621(9) 0.44141(14) 0.44376(8) 0.0334(4) Uani 1 1 d . . . . .
O3 O 0.91693(16) 0.3558(2) 0.20553(14) 0.0837(9) Uani 1 1 d . . . . .
H3 H 0.900170 0.336994 0.167662 0.125 Uiso 1 1 calc GR . . . .
O4 O 0.58490(9) 0.39722(15) 0.57788(9) 0.0382(4) Uani 1 1 d . . . . .
O5 O 0.63133(9) 0.55129(14) 0.54036(9) 0.0380(4) Uani 1 1 d . . . . .
O6 O 1.07388(11) 0.3501(2) 0.66558(11) 0.0580(6) Uani 1 1 d . . . . .
H6 H 1.104890 0.353026 0.634679 0.087 Uiso 1 1 calc GR . . . .
O7 O 0.44042(10) 0.38307(15) 0.66152(9) 0.0399(4) Uani 1 1 d . . . . .
O8 O 0.33480(10) 0.35868(16) 0.60225(9) 0.0422(5) Uani 1 1 d . . . . .
O9 O 0.43370(13) -0.11358(17) 0.74988(11) 0.0567(6) Uani 1 1 d . . . . .
H9 H 0.475917 -0.106157 0.771426 0.085 Uiso 1 1 calc GR . . . .
O1W O 0.85706(18) 0.3019(2) 0.08139(14) 0.0985(9) Uani 1 1 d . . . . .
H1WA H 0.866685 0.349598 0.053013 0.118 Uiso 1 1 d R . . . .
H1WB H 0.875615 0.241478 0.070413 0.118 Uiso 1 1 d R . . . .
O2W O 1.17595(12) 0.3507(2) 0.56826(12) 0.0652(7) Uani 1 1 d . . . . .
H2WA H 1.169196 0.293179 0.545699 0.098 Uiso 1 1 d G . . . .
H2WB H 1.224164 0.351731 0.578091 0.098 Uiso 1 1 d G . . . .
N1 N 0.48891(13) 0.17797(18) 0.59051(11) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.37667(12) 0.19653(18) 0.49697(11) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.88220(16) 0.4473(3) -0.01918(15) 0.0650(8) Uani 1 1 d . . . . .
C38 C 0.8705(2) 0.3933(4) -0.0755(2) 0.0780(12) Uani 1 1 d . . . . .
H38 H 0.854917 0.321521 -0.072971 0.094 Uiso 1 1 calc R . . . .
C39 C 0.8797(2) 0.4354(4) -0.1360(2) 0.0803(12) Uani 1 1 d . . . . .
H39 H 0.869655 0.394360 -0.173919 0.096 Uiso 1 1 calc R . . . .
C40 C 0.9044(2) 0.5406(4) -0.1403(2) 0.0808(12) Uani 1 1 d . . . . .
H40 H 0.912643 0.571965 -0.181250 0.097 Uiso 1 1 calc R . . . .
C41 C 0.9165(2) 0.5980(3) -0.08325(19) 0.0671(10) Uani 1 1 d . . . . .
H41 H 0.933445 0.669244 -0.084839 0.081 Uiso 1 1 calc R . . . .
C42 C 0.90358(17) 0.5503(3) -0.02368(17) 0.0542(8) Uani 1 1 d . . . . .
C44 C 0.91467(18) 0.5605(3) 0.09952(18) 0.0602(9) Uani 1 1 d . . . . .
H44 H 0.910716 0.485612 0.101887 0.072 Uiso 1 1 calc R . . . .
C43 C 0.91363(18) 0.6095(3) 0.03953(18) 0.0548(8) Uani 1 1 d . . . . .
N4 N 0.9177(2) 0.7157(3) 0.03377(17) 0.0894(11) Uani 1 1 d . . . . .
C45 C 0.9260(3) 0.7703(4) 0.0904(3) 0.1043(16) Uani 1 1 d . . . . .
H45 H 0.930429 0.845047 0.087414 0.125 Uiso 1 1 calc R . . . .
C46 C 0.9287(2) 0.7267(4) 0.1518(2) 0.0804(12) Uani 1 1 d . . . . .
H46 H 0.935279 0.769786 0.189316 0.096 Uiso 1 1 calc R . . . .
C47 C 0.9214(2) 0.6195(3) 0.15644(19) 0.0697(11) Uani 1 1 d . . . . .
H47 H 0.921022 0.585837 0.197592 0.084 Uiso 1 1 calc R . . . .
C1 C 0.55341(15) 0.3486(2) 0.42419(14) 0.0376(6) Uani 1 1 d . . . . .
C2 C 0.60642(17) 0.3366(3) 0.36869(15) 0.0472(7) Uani 1 1 d . . . . .
H2A H 0.592198 0.272830 0.343067 0.057 Uiso 1 1 calc R . . . .
H2B H 0.601374 0.399015 0.339711 0.057 Uiso 1 1 calc R . . . .
C3 C 0.68724(18) 0.3269(4) 0.39365(16) 0.0682(10) Uani 1 1 d . . . . .
H3A H 0.692907 0.258821 0.417215 0.082 Uiso 1 1 calc R . . . .
H3B H 0.697667 0.384453 0.425381 0.082 Uiso 1 1 calc R . . . .
C4 C 0.74716(17) 0.3316(3) 0.34213(15) 0.0500(8) Uani 1 1 d . . . . .
C5 C 0.8167(2) 0.3798(3) 0.35640(18) 0.0614(9) Uani 1 1 d . . . . .
H5 H 0.826134 0.409463 0.398258 0.074 Uiso 1 1 calc R . . . .
C6 C 0.8729(2) 0.3859(3) 0.31099(19) 0.0654(10) Uani 1 1 d . . . . .
H6A H 0.920380 0.417412 0.322555 0.078 Uiso 1 1 calc R . . . .
C7 C 0.8596(2) 0.3462(3) 0.24921(18) 0.0582(9) Uani 1 1 d . . . . .
C8 C 0.7899(2) 0.2982(3) 0.23335(16) 0.0569(8) Uani 1 1 d . . . . .
H8 H 0.780216 0.270847 0.190947 0.068 Uiso 1 1 calc R . . . .
C9 C 0.73451(18) 0.2903(3) 0.27945(16) 0.0558(8) Uani 1 1 d . . . . .
H9A H 0.687701 0.256644 0.268306 0.067 Uiso 1 1 calc R . . . .
C10 C 0.63827(14) 0.4626(2) 0.56955(12) 0.0331(6) Uani 1 1 d . . . . .
C11 C 0.71696(14) 0.4303(2) 0.59617(15) 0.0461(7) Uani 1 1 d . . . . .
H11A H 0.713938 0.416950 0.643312 0.055 Uiso 1 1 calc R . . . .
H11B H 0.730873 0.362514 0.575559 0.055 Uiso 1 1 calc R . . . .
C12 C 0.77953(15) 0.5088(3) 0.58623(18) 0.0585(9) Uani 1 1 d . . . . .
H12A H 0.769605 0.573442 0.611719 0.070 Uiso 1 1 calc R . . . .
H12B H 0.779042 0.529092 0.539846 0.070 Uiso 1 1 calc R . . . .
C13 C 0.85850(15) 0.4661(2) 0.60632(15) 0.0447(7) Uani 1 1 d . . . . .
C14 C 0.91246(16) 0.4443(3) 0.56075(15) 0.0508(8) Uani 1 1 d . . . . .
H14 H 0.899841 0.455623 0.516119 0.061 Uiso 1 1 calc R . . . .
C15 C 0.98524(16) 0.4059(3) 0.57881(15) 0.0473(7) Uani 1 1 d . . . . .
H15 H 1.021095 0.392156 0.546765 0.057 Uiso 1 1 calc R . . . .
C16 C 1.00395(14) 0.3884(2) 0.64395(14) 0.0419(7) Uani 1 1 d . . . . .
C17 C 0.95067(16) 0.4090(3) 0.68968(15) 0.0535(8) Uani 1 1 d . . . . .
H17 H 0.963009 0.396843 0.734285 0.064 Uiso 1 1 calc R . . . .
C18 C 0.87864(16) 0.4476(3) 0.67088(16) 0.0519(8) Uani 1 1 d . . . . .
H18 H 0.842960 0.461291 0.703071 0.062 Uiso 1 1 calc R . . . .
C19 C 0.36849(15) 0.3728(2) 0.65747(13) 0.0337(6) Uani 1 1 d . . . . .
C20 C 0.32228(17) 0.3791(2) 0.71772(14) 0.0444(7) Uani 1 1 d . . . . .
H20A H 0.289462 0.442642 0.714649 0.053 Uiso 1 1 calc R . . . .
H20B H 0.357203 0.387916 0.756103 0.053 Uiso 1 1 calc R . . . .
C21 C 0.27192(16) 0.2803(3) 0.72803(15) 0.0504(8) Uani 1 1 d . . . . .
H21A H 0.242949 0.290997 0.767633 0.061 Uiso 1 1 calc R . . . .
H21B H 0.234933 0.274086 0.690858 0.061 Uiso 1 1 calc R . . . .
C22 C 0.31573(15) 0.1774(3) 0.73469(13) 0.0420(7) Uani 1 1 d . . . . .
C23 C 0.37473(18) 0.1621(3) 0.78154(15) 0.0504(8) Uani 1 1 d . . . . .
H23 H 0.388079 0.218477 0.810208 0.060 Uiso 1 1 calc R . . . .
C24 C 0.41425(17) 0.0669(3) 0.78728(15) 0.0501(8) Uani 1 1 d . . . . .
H24 H 0.453929 0.059832 0.819432 0.060 Uiso 1 1 calc R . . . .
C25 C 0.39641(16) -0.0178(3) 0.74666(14) 0.0447(7) Uani 1 1 d . . . . .
C26 C 0.33728(18) -0.0055(3) 0.69968(15) 0.0567(8) Uani 1 1 d . . . . .
H26 H 0.323431 -0.062579 0.671649 0.068 Uiso 1 1 calc R . . . .
C27 C 0.29887(18) 0.0913(3) 0.69439(16) 0.0544(8) Uani 1 1 d . . . . .
H27 H 0.259586 0.098603 0.661910 0.065 Uiso 1 1 calc R . . . .
C28 C 0.54673(18) 0.1706(2) 0.63543(14) 0.0480(7) Uani 1 1 d . . . . .
H28 H 0.570487 0.234018 0.650305 0.058 Uiso 1 1 calc R . . . .
C29 C 0.57310(19) 0.0748(3) 0.66089(16) 0.0549(8) Uani 1 1 d . . . . .
H29 H 0.612725 0.073178 0.693371 0.066 Uiso 1 1 calc R . . . .
C30 C 0.54028(19) -0.0178(3) 0.63779(16) 0.0563(8) Uani 1 1 d . . . . .
H30 H 0.558419 -0.084434 0.653070 0.068 Uiso 1 1 calc R . . . .
C31 C 0.48083(18) -0.0126(2) 0.59226(15) 0.0491(7) Uani 1 1 d . . . . .
H31 H 0.457243 -0.075708 0.576547 0.059 Uiso 1 1 calc R . . . .
C32 C 0.45563(15) 0.0863(2) 0.56946(13) 0.0363(6) Uani 1 1 d . . . . .
C33 C 0.39111(15) 0.0975(2) 0.52033(13) 0.0373(6) Uani 1 1 d . . . . .
C34 C 0.34732(19) 0.0104(3) 0.49872(16) 0.0571(8) Uani 1 1 d . . . . .
H34 H 0.356898 -0.057958 0.516416 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2902(2) 0.0246(3) 0.45151(18) 0.0661(10) Uani 1 1 d . . . . .
H35 H 0.260558 -0.033800 0.436417 0.079 Uiso 1 1 calc R . . . .
C36 C 0.27677(18) 0.1247(3) 0.42670(18) 0.0601(9) Uani 1 1 d . . . . .
H36 H 0.238654 0.136148 0.393669 0.072 Uiso 1 1 calc R . . . .
C37 C 0.32033(16) 0.2085(3) 0.45114(15) 0.0491(7) Uani 1 1 d . . . . .
H37 H 0.310021 0.277547 0.434855 0.059 Uiso 1 1 calc R . . . .


_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 Nd1 3.9839(3) 3_666 ?
Nd1 O1 2.4998(19) . ?
Nd1 O2 2.4077(17) 3_666 ?
Nd1 O2 2.5824(17) . ?
Nd1 O4 2.3673(16) . ?
Nd1 O5 2.3821(16) 3_666 ?
Nd1 O7 2.5178(18) . ?
Nd1 O8 2.5053(18) . ?
Nd1 N1 2.607(2) . ?
Nd1 N2 2.627(2) . ?
Nd1 C1 2.922(3) . ?
Nd1 C19 2.892(3) . ?
O1 C1 1.238(3) . ?
O2 Nd1 2.4077(17) 3_666 ?
O2 C1 1.253(3) . ?
O3 C7 1.358(4) . ?
O4 C10 1.244(3) . ?
O5 Nd1 2.3822(16) 3_666 ?
O5 C10 1.248(3) . ?
O6 C16 1.355(3) . ?
O7 C19 1.250(3) . ?
O8 C19 1.250(3) . ?
O9 C25 1.348(3) . ?
N1 C28 1.327(3) . ?
N1 C32 1.333(3) . ?
N2 C33 1.332(3) . ?
N2 C37 1.325(3) . ?
N3 C38 1.328(4) . ?
N3 C42 1.330(4) . ?
C38 C39 1.343(6) . ?
C39 C40 1.372(6) . ?
C40 C41 1.363(5) . ?
C41 C42 1.367(5) . ?
C42 C43 1.477(5) . ?
C44 C43 1.355(5) . ?
C44 C47 1.363(5) . ?
C43 N4 1.320(4) . ?
N4 C45 1.331(5) . ?
C45 C46 1.351(6) . ?
C46 C47 1.336(5) . ?
C1 C2 1.484(4) . ?
C2 C3 1.472(4) . ?
C3 C4 1.499(4) . ?
C4 C5 1.363(5) . ?
C4 C9 1.375(4) . ?
C5 C6 1.365(5) . ?
C6 C7 1.353(5) . ?
C7 C8 1.371(5) . ?
C8 C9 1.366(4) . ?
C10 C11 1.498(3) . ?
C11 C12 1.474(4) . ?
C12 C13 1.505(4) . ?
C13 C14 1.364(4) . ?
C13 C18 1.356(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.360(4) . ?
C16 C17 1.355(4) . ?
C17 C18 1.374(4) . ?
C19 C20 1.485(4) . ?
C20 C21 1.520(4) . ?
C21 C22 1.484(4) . ?
C22 C23 1.377(4) . ?
C22 C27 1.365(4) . ?
C23 C24 1.364(4) . ?
C24 C25 1.359(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.371(5) . ?
C28 C29 1.362(4) . ?
C29 C30 1.353(4) . ?
C30 C31 1.354(4) . ?
C31 C32 1.372(4) . ?
C32 C33 1.470(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.357(5) . ?
C35 C36 1.352(5) . ?
C36 C37 1.361(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 Nd1 85.59(4) . 3_666 ?
O1 Nd1 O2 50.23(6) . . ?
O1 Nd1 O7 143.95(7) . . ?
O1 Nd1 O8 141.97(6) . . ?
O1 Nd1 N1 75.09(7) . . ?
O1 Nd1 N2 69.61(7) . . ?
O1 Nd1 C1 24.87(7) . . ?
O1 Nd1 C19 152.36(7) . . ?
O2 Nd1 Nd1 35.54(4) . 3_666 ?
O2 Nd1 Nd1 38.57(4) 3_666 3_666 ?
O2 Nd1 O1 123.98(6) 3_666 . ?
O2 Nd1 O2 74.11(6) 3_666 . ?
O2 Nd1 O7 77.28(6) 3_666 . ?
O2 Nd1 O8 90.21(6) 3_666 . ?
O2 Nd1 N1 144.34(6) 3_666 . ?
O2 Nd1 N1 120.32(6) . . ?
O2 Nd1 N2 109.83(6) . . ?
O2 Nd1 N2 149.50(6) 3_666 . ?
O2 Nd1 C1 25.37(6) . . ?
O2 Nd1 C1 99.23(7) 3_666 . ?
O2 Nd1 C19 157.05(6) . . ?
O2 Nd1 C19 82.95(6) 3_666 . ?
O4 Nd1 Nd1 68.16(4) . 3_666 ?
O4 Nd1 O1 80.31(7) . . ?
O4 Nd1 O2 75.19(6) . 3_666 ?
O4 Nd1 O2 70.38(6) . . ?
O4 Nd1 O5 135.98(6) . 3_666 ?
O4 Nd1 O7 78.02(6) . . ?
O4 Nd1 O8 129.05(6) . . ?
O4 Nd1 N1 79.75(6) . . ?
O4 Nd1 N2 135.19(6) . . ?
O4 Nd1 C1 73.30(7) . . ?
O4 Nd1 C19 103.54(7) . . ?
O5 Nd1 Nd1 67.95(4) 3_666 3_666 ?
O5 Nd1 O1 93.11(7) 3_666 . ?
O5 Nd1 O2 72.21(6) 3_666 . ?
O5 Nd1 O2 72.94(6) 3_666 3_666 ?
O5 Nd1 O7 122.35(6) 3_666 . ?
O5 Nd1 O8 80.69(6) 3_666 . ?
O5 Nd1 N1 140.71(6) 3_666 . ?
O5 Nd1 N2 79.53(6) 3_666 . ?
O5 Nd1 C1 82.68(7) 3_666 . ?
O5 Nd1 C19 101.83(7) 3_666 . ?
O7 Nd1 Nd1 112.04(4) . 3_666 ?
O7 Nd1 O2 141.64(6) . . ?
O7 Nd1 N1 72.96(7) . . ?
O7 Nd1 N2 107.84(6) . . ?
O7 Nd1 C1 150.98(7) . . ?
O7 Nd1 C19 25.54(6) . . ?
O8 Nd1 Nd1 124.92(5) . 3_666 ?
O8 Nd1 O2 151.61(6) . . ?
O8 Nd1 O7 51.06(6) . . ?
O8 Nd1 N1 86.19(7) . . ?
O8 Nd1 N2 72.37(6) . . ?
O8 Nd1 C1 157.54(7) . . ?
O8 Nd1 C19 25.52(6) . . ?
N1 Nd1 Nd1 144.91(5) . 3_666 ?
N1 Nd1 N2 61.20(7) . . ?
N1 Nd1 C1 97.37(7) . . ?
N1 Nd1 C19 78.68(7) . . ?
N2 Nd1 Nd1 137.79(5) . 3_666 ?
N2 Nd1 C1 89.87(7) . . ?
N2 Nd1 C19 90.22(7) . . ?
C1 Nd1 Nd1 60.74(5) . 3_666 ?
C19 Nd1 Nd1 121.51(5) . 3_666 ?
C19 Nd1 C1 175.42(7) . . ?
C1 O1 Nd1 97.01(17) . . ?
Nd1 O2 Nd1 105.90(6) 3_666 . ?
C1 O2 Nd1 159.79(17) . 3_666 ?
C1 O2 Nd1 92.64(16) . . ?
C10 O4 Nd1 138.91(16) . . ?
C10 O5 Nd1 137.62(16) . 3_666 ?
C19 O7 Nd1 94.18(15) . . ?
C19 O8 Nd1 94.78(15) . . ?
C28 N1 Nd1 118.90(19) . . ?
C28 N1 C32 117.6(2) . . ?
C32 N1 Nd1 123.13(17) . . ?
C33 N2 Nd1 122.18(16) . . ?
C37 N2 Nd1 119.66(19) . . ?
C37 N2 C33 118.2(2) . . ?
C38 N3 C42 117.1(3) . . ?
N3 C38 C39 124.5(4) . . ?
C38 C39 C40 118.3(4) . . ?
C41 C40 C39 118.5(4) . . ?
C40 C41 C42 119.7(4) . . ?
N3 C42 C41 121.9(3) . . ?
N3 C42 C43 116.1(3) . . ?
C41 C42 C43 122.0(3) . . ?
C43 C44 C47 120.9(4) . . ?
C44 C43 C42 123.3(3) . . ?
N4 C43 C42 115.0(3) . . ?
N4 C43 C44 121.7(3) . . ?
C43 N4 C45 115.7(4) . . ?
N4 C45 C46 125.8(4) . . ?
C47 C46 C45 117.4(4) . . ?
C46 C47 C44 118.5(4) . . ?
O1 C1 Nd1 58.12(14) . . ?
O1 C1 O2 120.1(3) . . ?
O1 C1 C2 120.5(3) . . ?
O2 C1 Nd1 61.99(14) . . ?
O2 C1 C2 119.4(3) . . ?
C2 C1 Nd1 176.6(2) . . ?
C3 C2 C1 110.9(3) . . ?
C2 C3 C4 115.6(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 C9 117.6(3) . . ?
C9 C4 C3 122.4(3) . . ?
C4 C5 C6 121.9(3) . . ?
C7 C6 C5 120.1(3) . . ?
O3 C7 C8 123.0(3) . . ?
C6 C7 O3 117.8(3) . . ?
C6 C7 C8 119.2(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C4 120.8(3) . . ?
O4 C10 O5 125.3(2) . . ?
O4 C10 C11 116.5(2) . . ?
O5 C10 C11 118.3(2) . . ?
C12 C11 C10 115.9(2) . . ?
C11 C12 C13 113.3(3) . . ?
C14 C13 C12 121.7(3) . . ?
C18 C13 C12 120.9(3) . . ?
C18 C13 C14 117.4(3) . . ?
C13 C14 C15 122.1(3) . . ?
C16 C15 C14 119.3(3) . . ?
O6 C16 C15 122.9(3) . . ?
C17 C16 O6 117.9(3) . . ?
C17 C16 C15 119.2(3) . . ?
C16 C17 C18 120.7(3) . . ?
C13 C18 C17 121.3(3) . . ?
O7 C19 Nd1 60.28(14) . . ?
O7 C19 O8 120.0(2) . . ?
O7 C19 C20 120.5(2) . . ?
O8 C19 Nd1 59.70(14) . . ?
O8 C19 C20 119.5(2) . . ?
C20 C19 Nd1 178.26(19) . . ?
C19 C20 C21 113.6(2) . . ?
C22 C21 C20 114.1(2) . . ?
C23 C22 C21 122.8(3) . . ?
C27 C22 C21 121.2(3) . . ?
C27 C22 C23 115.9(3) . . ?
C24 C23 C22 122.2(3) . . ?
C25 C24 C23 120.9(3) . . ?
O9 C25 C24 123.4(3) . . ?
O9 C25 C26 118.1(3) . . ?
C24 C25 C26 118.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
C22 C27 C26 122.9(3) . . ?
N1 C28 C29 123.4(3) . . ?
C30 C29 C28 118.4(3) . . ?
C29 C30 C31 119.4(3) . . ?
C30 C31 C32 119.5(3) . . ?
N1 C32 C31 121.6(3) . . ?
N1 C32 C33 116.2(2) . . ?
C31 C32 C33 122.2(3) . . ?
N2 C33 C32 116.9(2) . . ?
N2 C33 C34 120.9(3) . . ?
C34 C33 C32 122.2(3) . . ?
C35 C34 C33 119.8(3) . . ?
C36 C35 C34 119.2(3) . . ?
C35 C36 C37 118.5(3) . . ?
N2 C37 C36 123.3(3) . . ?

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

data_tb
_database_code_depnum_ccdc_archive 'CCDC 1857278'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_tb                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB     .     Please Check 
RESPONSE: No hydrogen bond.
;



_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 N4 O18 Tb2, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 N8 O22 Tb2'
_chemical_formula_weight         2005.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.1988(12)
_cell_length_b                   12.2560(9)
_cell_length_c                   20.2497(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.0240(10)
_cell_angle_gamma                90
_cell_volume                     4265.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7273
_cell_measurement_theta_min      2.2940
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.143
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7126
_reflns_number_total             10262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.45671(2) 0.36769(2) 0.53794(2) 0.02840(6) Uani 1 1 d . . . . .
O1 O 0.52488(16) 0.2703(2) 0.45309(14) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.53475(13) 0.4446(2) 0.44422(12) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.9170(2) 0.3541(3) 0.20519(18) 0.0867(12) Uani 1 1 d . . . . .
H3 H 0.899509 0.340088 0.166875 0.130 Uiso 1 1 calc GR . . . .
O4 O 0.58272(13) 0.3959(2) 0.57498(12) 0.0381(6) Uani 1 1 d . . . . .
O5 O 0.62991(13) 0.5516(2) 0.53736(12) 0.0382(6) Uani 1 1 d . . . . .
O6 O 1.07379(15) 0.3518(3) 0.66508(14) 0.0581(9) Uani 1 1 d . . . . .
H6 H 1.104549 0.352406 0.633759 0.087 Uiso 1 1 calc GR . . . .
O7 O 0.44394(14) 0.3841(2) 0.65846(12) 0.0403(6) Uani 1 1 d . . . . .
O8 O 0.33776(14) 0.3623(2) 0.59988(12) 0.0420(7) Uani 1 1 d . . . . .
O9 O 0.43294(18) -0.1127(2) 0.75055(16) 0.0602(9) Uani 1 1 d . . . . .
H9 H 0.472637 -0.107583 0.775733 0.090 Uiso 1 1 calc GR . . . .
O1W O 0.8577(2) 0.3001(3) 0.08053(19) 0.1051(13) Uani 1 1 d . . . . .
H1WA H 0.867445 0.347753 0.052188 0.158 Uiso 1 1 d R . . . .
H1WB H 0.809415 0.292043 0.083198 0.158 Uiso 1 1 d R . . . .
O2W O 1.17745(17) 0.3508(3) 0.56762(18) 0.0708(10) Uani 1 1 d . . . . .
H2WA H 1.170013 0.288021 0.550690 0.106 Uiso 1 1 d G . . . .
H2WB H 1.225563 0.351697 0.578780 0.106 Uiso 1 1 d G . . . .
N1 N 0.48991(18) 0.1836(3) 0.58903(15) 0.0396(8) Uani 1 1 d . . . . .
N2 N 0.37714(16) 0.2030(3) 0.49669(15) 0.0389(8) Uani 1 1 d . . . . .
N3 N 0.8821(2) 0.4483(4) -0.0186(2) 0.0713(12) Uani 1 1 d . . . . .
C38 C 0.8699(3) 0.3936(5) -0.0755(3) 0.0801(16) Uani 1 1 d . . . . .
H38 H 0.854077 0.321177 -0.073019 0.096 Uiso 1 1 calc R . . . .
C39 C 0.8792(3) 0.4367(6) -0.1359(3) 0.0851(18) Uani 1 1 d . . . . .
H39 H 0.868496 0.395852 -0.173785 0.102 Uiso 1 1 calc R . . . .
C40 C 0.9047(3) 0.5423(6) -0.1401(3) 0.0862(18) Uani 1 1 d . . . . .
H40 H 0.913576 0.574081 -0.180811 0.103 Uiso 1 1 calc R . . . .
C41 C 0.9168(3) 0.5997(5) -0.0826(3) 0.0718(15) Uani 1 1 d . . . . .
H41 H 0.933681 0.671709 -0.084061 0.086 Uiso 1 1 calc R . . . .
C42 C 0.9041(3) 0.5514(4) -0.0229(3) 0.0562(12) Uani 1 1 d . . . . .
C44 C 0.9147(3) 0.5606(4) 0.1001(3) 0.0631(14) Uani 1 1 d . . . . .
H44 H 0.910212 0.485014 0.102156 0.076 Uiso 1 1 calc R . . . .
C43 C 0.9141(3) 0.6106(4) 0.0402(3) 0.0567(12) Uani 1 1 d . . . . .
N4 N 0.9211(3) 0.7169(4) 0.0354(2) 0.0923(15) Uani 1 1 d . . . . .
C45 C 0.9298(4) 0.7717(5) 0.0919(4) 0.110(2) Uani 1 1 d . . . . .
H45 H 0.936029 0.846900 0.089221 0.132 Uiso 1 1 calc R . . . .
C46 C 0.9303(3) 0.7270(5) 0.1528(3) 0.0850(18) Uani 1 1 d . . . . .
H46 H 0.936563 0.770048 0.190449 0.102 Uiso 1 1 calc R . . . .
C47 C 0.9216(3) 0.6193(5) 0.1573(3) 0.0711(15) Uani 1 1 d . . . . .
H47 H 0.920312 0.585093 0.198272 0.085 Uiso 1 1 calc R . . . .
C1 C 0.5516(2) 0.3509(3) 0.42500(19) 0.0363(9) Uani 1 1 d . . . . .
C2 C 0.6049(2) 0.3365(4) 0.3691(2) 0.0485(11) Uani 1 1 d . . . . .
H2A H 0.590279 0.271607 0.344262 0.058 Uiso 1 1 calc R . . . .
H2B H 0.600273 0.398731 0.339608 0.058 Uiso 1 1 calc R . . . .
C3 C 0.6861(2) 0.3264(5) 0.3943(2) 0.0680(14) Uani 1 1 d . . . . .
H3A H 0.691544 0.257990 0.418084 0.082 Uiso 1 1 calc R . . . .
H3B H 0.696740 0.384891 0.425591 0.082 Uiso 1 1 calc R . . . .
C4 C 0.7458(2) 0.3301(4) 0.3424(2) 0.0515(11) Uani 1 1 d . . . . .
C5 C 0.8165(3) 0.3782(4) 0.3561(2) 0.0620(13) Uani 1 1 d . . . . .
H5 H 0.826626 0.407183 0.398017 0.074 Uiso 1 1 calc R . . . .
C6 C 0.8721(3) 0.3848(4) 0.3105(3) 0.0676(14) Uani 1 1 d . . . . .
H6A H 0.919656 0.417188 0.321665 0.081 Uiso 1 1 calc R . . . .
C7 C 0.8590(3) 0.3446(4) 0.2486(3) 0.0608(13) Uani 1 1 d . . . . .
C8 C 0.7889(3) 0.2967(4) 0.2331(2) 0.0581(12) Uani 1 1 d . . . . .
H8 H 0.778843 0.269140 0.190877 0.070 Uiso 1 1 calc R . . . .
C9 C 0.7339(3) 0.2894(4) 0.2794(2) 0.0563(12) Uani 1 1 d . . . . .
H9A H 0.686738 0.255934 0.268244 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6363(2) 0.4622(3) 0.56673(17) 0.0327(8) Uani 1 1 d . . . . .
C11 C 0.7154(2) 0.4300(3) 0.5941(2) 0.0454(11) Uani 1 1 d . . . . .
H11A H 0.711269 0.415371 0.640889 0.055 Uiso 1 1 calc R . . . .
H11B H 0.730198 0.362297 0.573128 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7780(2) 0.5094(4) 0.5858(2) 0.0616(14) Uani 1 1 d . . . . .
H12A H 0.767257 0.573787 0.611875 0.074 Uiso 1 1 calc R . . . .
H12B H 0.778385 0.531396 0.539825 0.074 Uiso 1 1 calc R . . . .
C13 C 0.8567(2) 0.4665(3) 0.6061(2) 0.0471(11) Uani 1 1 d . . . . .
C14 C 0.9108(2) 0.4440(4) 0.5602(2) 0.0562(12) Uani 1 1 d . . . . .
H14 H 0.897799 0.454661 0.515710 0.067 Uiso 1 1 calc R . . . .
C15 C 0.9851(2) 0.4054(4) 0.5782(2) 0.0524(11) Uani 1 1 d . . . . .
H15 H 1.021267 0.391088 0.546202 0.063 Uiso 1 1 calc R . . . .
C16 C 1.0034(2) 0.3892(3) 0.6435(2) 0.0430(10) Uani 1 1 d . . . . .
C17 C 0.9498(2) 0.4111(4) 0.6892(2) 0.0547(12) Uani 1 1 d . . . . .
H17 H 0.962208 0.400224 0.733770 0.066 Uiso 1 1 calc R . . . .
C18 C 0.8778(2) 0.4488(4) 0.6704(2) 0.0542(12) Uani 1 1 d . . . . .
H18 H 0.841986 0.462815 0.702683 0.065 Uiso 1 1 calc R . . . .
C19 C 0.3720(2) 0.3755(3) 0.65521(19) 0.0366(9) Uani 1 1 d . . . . .
C20 C 0.3258(2) 0.3840(3) 0.71580(19) 0.0456(10) Uani 1 1 d . . . . .
H20A H 0.294064 0.449372 0.712703 0.055 Uiso 1 1 calc R . . . .
H20B H 0.361377 0.392339 0.753732 0.055 Uiso 1 1 calc R . . . .
C21 C 0.2735(2) 0.2873(4) 0.7275(2) 0.0508(11) Uani 1 1 d . . . . .
H21A H 0.245126 0.300148 0.767290 0.061 Uiso 1 1 calc R . . . .
H21B H 0.235785 0.281641 0.690883 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3166(2) 0.1807(4) 0.73445(19) 0.0421(10) Uani 1 1 d . . . . .
C23 C 0.3745(2) 0.1660(4) 0.7819(2) 0.0493(11) Uani 1 1 d . . . . .
H23 H 0.387506 0.223074 0.810497 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4137(2) 0.0685(4) 0.7881(2) 0.0503(11) Uani 1 1 d . . . . .
H24 H 0.452748 0.060455 0.820740 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3962(2) -0.0155(4) 0.7473(2) 0.0463(10) Uani 1 1 d . . . . .
C26 C 0.3378(3) -0.0028(4) 0.6996(2) 0.0588(13) Uani 1 1 d . . . . .
H26 H 0.324512 -0.060194 0.671327 0.071 Uiso 1 1 calc R . . . .
C27 C 0.2996(2) 0.0943(4) 0.6940(2) 0.0554(12) Uani 1 1 d . . . . .
H27 H 0.260522 0.102009 0.661467 0.066 Uiso 1 1 calc R . . . .
C28 C 0.5474(2) 0.1761(3) 0.63374(19) 0.0463(10) Uani 1 1 d . . . . .
H28 H 0.571231 0.240023 0.648727 0.056 Uiso 1 1 calc R . . . .
C29 C 0.5737(3) 0.0789(4) 0.6591(2) 0.0561(12) Uani 1 1 d . . . . .
H29 H 0.613929 0.076883 0.691019 0.067 Uiso 1 1 calc R . . . .
C30 C 0.5398(3) -0.0141(4) 0.6366(2) 0.0576(12) Uani 1 1 d . . . . .
H30 H 0.557278 -0.081544 0.652083 0.069 Uiso 1 1 calc R . . . .
C31 C 0.4803(3) -0.0081(3) 0.5912(2) 0.0492(11) Uani 1 1 d . . . . .
H31 H 0.456087 -0.071446 0.575682 0.059 Uiso 1 1 calc R . . . .
C32 C 0.4558(2) 0.0914(3) 0.56837(19) 0.0372(9) Uani 1 1 d . . . . .
C33 C 0.3906(2) 0.1036(3) 0.52032(19) 0.0370(9) Uani 1 1 d . . . . .
C34 C 0.3465(3) 0.0156(4) 0.4991(2) 0.0585(12) Uani 1 1 d . . . . .
H34 H 0.355794 -0.053260 0.516990 0.070 Uiso 1 1 calc R . . . .
C35 C 0.2896(3) 0.0301(4) 0.4519(2) 0.0639(14) Uani 1 1 d . . . . .
H35 H 0.260053 -0.028940 0.436748 0.077 Uiso 1 1 calc R . . . .
C36 C 0.2762(2) 0.1310(4) 0.4269(2) 0.0576(12) Uani 1 1 d . . . . .
H36 H 0.238132 0.142619 0.393918 0.069 Uiso 1 1 calc R . . . .
C37 C 0.3198(2) 0.2147(4) 0.4514(2) 0.0502(11) Uani 1 1 d . . . . .
H37 H 0.308910 0.284573 0.435708 0.060 Uiso 1 1 calc R . . . .


_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 Tb1 3.9060(4) 3_666 ?
Tb1 O1 2.428(3) . ?
Tb1 O2 2.332(2) 3_666 ?
Tb1 O2 2.544(2) . ?
Tb1 O4 2.294(2) . ?
Tb1 O5 2.316(2) 3_666 ?
Tb1 O7 2.466(3) . ?
Tb1 O8 2.438(2) . ?
Tb1 N1 2.539(3) . ?
Tb1 N2 2.562(3) . ?
Tb1 C1 2.863(4) . ?
Tb1 C19 2.831(4) . ?
O1 C1 1.236(4) . ?
O2 Tb1 2.333(2) 3_666 ?
O2 C1 1.250(4) . ?
O3 C7 1.358(5) . ?
O4 C10 1.244(4) . ?
O5 Tb1 2.316(2) 3_666 ?
O5 C10 1.249(4) . ?
O6 C16 1.353(4) . ?
O7 C19 1.242(4) . ?
O8 C19 1.257(4) . ?
O9 C25 1.349(5) . ?
N1 C28 1.320(4) . ?
N1 C32 1.334(5) . ?
N2 C33 1.327(5) . ?
N2 C37 1.330(4) . ?
N3 C38 1.342(6) . ?
N3 C42 1.323(6) . ?
C38 C39 1.347(7) . ?
C39 C40 1.370(8) . ?
C40 C41 1.370(7) . ?
C41 C42 1.369(7) . ?
C42 C43 1.476(6) . ?
C44 C43 1.359(6) . ?
C44 C47 1.366(6) . ?
C43 N4 1.312(6) . ?
N4 C45 1.332(7) . ?
C45 C46 1.349(8) . ?
C46 C47 1.332(7) . ?
C1 C2 1.492(5) . ?
C2 C3 1.475(6) . ?
C3 C4 1.495(6) . ?
C4 C5 1.372(6) . ?
C4 C9 1.378(6) . ?
C5 C6 1.355(6) . ?
C6 C7 1.358(6) . ?
C7 C8 1.368(6) . ?
C8 C9 1.357(6) . ?
C10 C11 1.503(5) . ?
C11 C12 1.466(5) . ?
C12 C13 1.496(5) . ?
C13 C14 1.366(6) . ?
C13 C18 1.356(6) . ?
C14 C15 1.399(6) . ?
C15 C16 1.364(5) . ?
C16 C17 1.356(6) . ?
C17 C18 1.363(5) . ?
C19 C20 1.488(5) . ?
C20 C21 1.512(5) . ?
C21 C22 1.506(6) . ?
C22 C23 1.372(5) . ?
C22 C27 1.363(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.348(6) . ?
C25 C26 1.378(5) . ?
C26 C27 1.362(6) . ?
C28 C29 1.367(5) . ?
C29 C30 1.353(6) . ?
C30 C31 1.354(6) . ?
C31 C32 1.365(5) . ?
C32 C33 1.466(5) . ?
C33 C34 1.379(5) . ?
C34 C35 1.355(6) . ?
C35 C36 1.354(6) . ?
C36 C37 1.354(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Tb1 85.96(6) . 3_666 ?
O1 Tb1 O2 51.21(8) . . ?
O1 Tb1 O7 143.37(9) . . ?
O1 Tb1 O8 141.78(9) . . ?
O1 Tb1 N1 75.18(10) . . ?
O1 Tb1 N2 69.37(9) . . ?
O1 Tb1 C1 25.36(9) . . ?
O1 Tb1 C19 152.36(10) . . ?
O2 Tb1 Tb1 38.67(6) 3_666 3_666 ?
O2 Tb1 Tb1 34.96(5) . 3_666 ?
O2 Tb1 O1 124.42(9) 3_666 . ?
O2 Tb1 O2 73.63(9) 3_666 . ?
O2 Tb1 O7 76.93(8) 3_666 . ?
O2 Tb1 O8 89.80(9) 3_666 . ?
O2 Tb1 N1 143.26(9) 3_666 . ?
O2 Tb1 N2 109.79(9) . . ?
O2 Tb1 N2 149.03(9) 3_666 . ?
O2 Tb1 C1 25.87(9) . . ?
O2 Tb1 C1 99.21(10) 3_666 . ?
O2 Tb1 C19 156.06(9) . . ?
O2 Tb1 C19 82.43(10) 3_666 . ?
O4 Tb1 Tb1 68.58(6) . 3_666 ?
O4 Tb1 O1 80.29(9) . . ?
O4 Tb1 O2 75.36(8) . 3_666 ?
O4 Tb1 O2 70.79(8) . . ?
O4 Tb1 O5 136.82(8) . 3_666 ?
O4 Tb1 O7 77.31(9) . . ?
O4 Tb1 O8 129.49(9) . . ?
O4 Tb1 N1 78.72(9) . . ?
O4 Tb1 N2 135.47(9) . . ?
O4 Tb1 C1 73.37(10) . . ?
O4 Tb1 C19 103.23(10) . . ?
O5 Tb1 Tb1 68.39(6) 3_666 3_666 ?
O5 Tb1 O1 93.42(9) 3_666 . ?
O5 Tb1 O2 73.51(8) 3_666 3_666 ?
O5 Tb1 O2 72.22(8) 3_666 . ?
O5 Tb1 O7 122.62(9) 3_666 . ?
O5 Tb1 O8 79.53(9) 3_666 . ?
O5 Tb1 N1 141.10(9) 3_666 . ?
O5 Tb1 N2 78.34(9) 3_666 . ?
O5 Tb1 C1 82.89(10) 3_666 . ?
O5 Tb1 C19 101.52(10) 3_666 . ?
O7 Tb1 Tb1 111.73(6) . 3_666 ?
O7 Tb1 O2 140.88(8) . . ?
O7 Tb1 N1 72.28(9) . . ?
O7 Tb1 N2 108.76(9) . . ?
O7 Tb1 C1 150.40(9) . . ?
O7 Tb1 C19 25.95(9) . . ?
O8 Tb1 Tb1 124.29(6) . 3_666 ?
O8 Tb1 O2 150.26(8) . . ?
O8 Tb1 O7 52.22(8) . . ?
O8 Tb1 N1 86.96(10) . . ?
O8 Tb1 N2 72.42(9) . . ?
O8 Tb1 C1 157.09(9) . . ?
O8 Tb1 C19 26.28(9) . . ?
N1 Tb1 Tb1 144.57(7) . 3_666 ?
N1 Tb1 O2 121.09(9) . . ?
N1 Tb1 N2 62.79(10) . . ?
N1 Tb1 C1 97.78(11) . . ?
N1 Tb1 C19 78.65(10) . . ?
N2 Tb1 Tb1 137.09(7) . 3_666 ?
N2 Tb1 C1 89.76(10) . . ?
N2 Tb1 C19 90.87(10) . . ?
C1 Tb1 Tb1 60.63(8) . 3_666 ?
C19 Tb1 Tb1 121.10(7) . 3_666 ?
C19 Tb1 C1 175.59(10) . . ?
C1 O1 Tb1 97.4(2) . . ?
Tb1 O2 Tb1 106.37(9) 3_666 . ?
C1 O2 Tb1 91.5(2) . . ?
C1 O2 Tb1 160.1(2) . 3_666 ?
C10 O4 Tb1 138.6(2) . . ?
C10 O5 Tb1 137.0(2) . 3_666 ?
C19 O7 Tb1 93.7(2) . . ?
C19 O8 Tb1 94.6(2) . . ?
C28 N1 Tb1 119.6(3) . . ?
C28 N1 C32 117.8(3) . . ?
C32 N1 Tb1 122.4(2) . . ?
C33 N2 Tb1 121.4(2) . . ?
C33 N2 C37 117.6(3) . . ?
C37 N2 Tb1 121.0(3) . . ?
C42 N3 C38 117.2(5) . . ?
N3 C38 C39 124.2(6) . . ?
C38 C39 C40 118.4(6) . . ?
C39 C40 C41 118.1(6) . . ?
C42 C41 C40 120.2(6) . . ?
N3 C42 C41 121.7(5) . . ?
N3 C42 C43 116.0(5) . . ?
C41 C42 C43 122.3(5) . . ?
C43 C44 C47 121.1(5) . . ?
C44 C43 C42 123.3(5) . . ?
N4 C43 C42 115.6(5) . . ?
N4 C43 C44 121.2(5) . . ?
C43 N4 C45 116.3(5) . . ?
N4 C45 C46 125.3(6) . . ?
C47 C46 C45 117.9(6) . . ?
C46 C47 C44 118.1(5) . . ?
O1 C1 Tb1 57.2(2) . . ?
O1 C1 O2 119.8(4) . . ?
O1 C1 C2 120.2(4) . . ?
O2 C1 Tb1 62.6(2) . . ?
O2 C1 C2 120.0(4) . . ?
C2 C1 Tb1 175.7(3) . . ?
C3 C2 C1 110.4(4) . . ?
C2 C3 C4 114.8(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 C9 116.4(4) . . ?
C9 C4 C3 123.8(4) . . ?
C6 C5 C4 121.9(5) . . ?
C5 C6 C7 120.7(5) . . ?
O3 C7 C6 117.7(5) . . ?
O3 C7 C8 123.4(5) . . ?
C6 C7 C8 118.9(5) . . ?
C9 C8 C7 120.0(5) . . ?
C8 C9 C4 122.1(4) . . ?
O4 C10 O5 125.7(3) . . ?
O4 C10 C11 116.3(3) . . ?
O5 C10 C11 118.0(3) . . ?
C12 C11 C10 116.3(3) . . ?
C11 C12 C13 113.3(4) . . ?
C14 C13 C12 121.0(4) . . ?
C18 C13 C12 121.9(4) . . ?
C18 C13 C14 117.1(4) . . ?
C13 C14 C15 122.0(4) . . ?
C16 C15 C14 118.6(4) . . ?
O6 C16 C15 122.4(4) . . ?
O6 C16 C17 118.0(4) . . ?
C17 C16 C15 119.6(4) . . ?
C16 C17 C18 120.6(4) . . ?
C13 C18 C17 122.1(4) . . ?
O7 C19 Tb1 60.4(2) . . ?
O7 C19 O8 119.5(4) . . ?
O7 C19 C20 120.7(3) . . ?
O8 C19 Tb1 59.13(19) . . ?
O8 C19 C20 119.8(3) . . ?
C20 C19 Tb1 177.5(3) . . ?
C19 C20 C21 114.3(3) . . ?
C22 C21 C20 113.7(3) . . ?
C23 C22 C21 121.5(4) . . ?
C27 C22 C21 121.6(4) . . ?
C27 C22 C23 116.9(4) . . ?
C22 C23 C24 121.3(4) . . ?
C25 C24 C23 120.6(4) . . ?
O9 C25 C26 117.6(4) . . ?
C24 C25 O9 123.4(4) . . ?
C24 C25 C26 119.1(4) . . ?
C27 C26 C25 119.6(4) . . ?
C26 C27 C22 122.5(4) . . ?
N1 C28 C29 123.2(4) . . ?
C30 C29 C28 118.3(4) . . ?
C29 C30 C31 119.3(4) . . ?
C30 C31 C32 119.7(4) . . ?
N1 C32 C31 121.6(4) . . ?
N1 C32 C33 116.0(3) . . ?
C31 C32 C33 122.4(4) . . ?
N2 C33 C32 117.0(3) . . ?
N2 C33 C34 121.3(4) . . ?
C34 C33 C32 121.8(4) . . ?
C35 C34 C33 119.5(4) . . ?
C36 C35 C34 119.5(4) . . ?
C35 C36 C37 118.1(4) . . ?
N2 C37 C36 123.9(4) . . ?

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

data_yb
_database_code_depnum_ccdc_archive 'CCDC 1857283'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_yb                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB     .     Please Check 
RESPONSE: No hydrogen bond.
;


_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 N4 O18 Yb2, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 N8 O22 Yb2'
_chemical_formula_weight         2033.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.3073(9)
_cell_length_b                   12.3374(6)
_cell_length_c                   20.4274(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.7501(8)
_cell_angle_gamma                90
_cell_volume                     4359.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8615
_cell_measurement_theta_min      2.3470
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.074
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8048
_reflns_number_total             10302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+1.1526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.45695(2) 0.36832(2) 0.53756(2) 0.02647(4) Uani 1 1 d . . . . .
O1 O 0.52247(12) 0.27359(16) 0.45394(10) 0.0446(5) Uani 1 1 d . . . . .
O2 O 0.53458(10) 0.44783(15) 0.44405(10) 0.0334(5) Uani 1 1 d . . . . .
O3 O 0.91704(18) 0.3525(3) 0.20466(16) 0.0862(10) Uani 1 1 d . . . . .
H3 H 0.901839 0.326254 0.168580 0.129 Uiso 1 1 calc GR . . . .
O4 O 0.58093(10) 0.39502(15) 0.57217(10) 0.0351(5) Uani 1 1 d . . . . .
O5 O 0.62787(10) 0.55220(15) 0.53588(10) 0.0358(5) Uani 1 1 d . . . . .
O6 O 1.07354(12) 0.3531(2) 0.66467(12) 0.0580(7) Uani 1 1 d . . . . .
H6 H 1.104926 0.356486 0.634164 0.087 Uiso 1 1 calc GR . . . .
O7 O 0.44655(11) 0.38430(16) 0.65640(10) 0.0392(5) Uani 1 1 d . . . . .
O8 O 0.33997(11) 0.36329(16) 0.59835(10) 0.0395(5) Uani 1 1 d . . . . .
O9 O 0.43284(15) -0.11230(18) 0.75137(13) 0.0586(7) Uani 1 1 d . . . . .
H9 H 0.471801 -0.106790 0.776702 0.088 Uiso 1 1 calc GR . . . .
O1W O 0.8546(2) 0.3016(3) 0.08084(16) 0.1086(12) Uani 1 1 d . . . . .
H1WA H 0.864253 0.349283 0.052462 0.130 Uiso 1 1 d R . . . .
H1WB H 0.873203 0.241163 0.069862 0.130 Uiso 1 1 d R . . . .
O2W O 1.17813(14) 0.3508(2) 0.56741(14) 0.0688(8) Uani 1 1 d . . . . .
H2WA H 1.168842 0.293637 0.545284 0.103 Uiso 1 1 d G . . . .
H2WB H 1.226872 0.350529 0.573881 0.103 Uiso 1 1 d G . . . .
N1 N 0.49110(14) 0.18772(19) 0.58786(12) 0.0356(6) Uani 1 1 d . . . . .
N2 N 0.37703(13) 0.20759(19) 0.49678(12) 0.0355(6) Uani 1 1 d . . . . .
N3 N 0.88161(19) 0.4485(3) -0.01850(17) 0.0691(9) Uani 1 1 d . . . . .
C38 C 0.8694(3) 0.3945(4) -0.0753(2) 0.0783(13) Uani 1 1 d . . . . .
H38 H 0.853881 0.322408 -0.073080 0.094 Uiso 1 1 calc R . . . .
C39 C 0.8782(3) 0.4383(5) -0.1352(3) 0.0836(14) Uani 1 1 d . . . . .
H39 H 0.867271 0.398358 -0.172988 0.100 Uiso 1 1 calc R . . . .
C40 C 0.9038(3) 0.5440(4) -0.1389(2) 0.0829(14) Uani 1 1 d . . . . .
H40 H 0.912139 0.576043 -0.179249 0.099 Uiso 1 1 calc R . . . .
C41 C 0.9167(2) 0.6009(4) -0.0819(2) 0.0699(11) Uani 1 1 d . . . . .
H41 H 0.934208 0.672128 -0.083229 0.084 Uiso 1 1 calc R . . . .
C42 C 0.9036(2) 0.5521(3) -0.0228(2) 0.0556(10) Uani 1 1 d . . . . .
C44 C 0.9145(2) 0.5603(3) 0.1004(2) 0.0629(11) Uani 1 1 d . . . . .
H44 H 0.909276 0.485365 0.102273 0.075 Uiso 1 1 calc R . . . .
C43 C 0.9149(2) 0.6104(3) 0.0408(2) 0.0571(10) Uani 1 1 d . . . . .
N4 N 0.9216(3) 0.7178(3) 0.03611(19) 0.0880(12) Uani 1 1 d . . . . .
C45 C 0.9302(3) 0.7726(4) 0.0930(3) 0.1046(18) Uani 1 1 d . . . . .
H45 H 0.935740 0.847441 0.090502 0.126 Uiso 1 1 calc R . . . .
C46 C 0.9314(3) 0.7271(4) 0.1539(3) 0.0832(14) Uani 1 1 d . . . . .
H46 H 0.938562 0.769015 0.191479 0.100 Uiso 1 1 calc R . . . .
C47 C 0.9216(2) 0.6183(4) 0.1574(2) 0.0729(12) Uani 1 1 d . . . . .
H47 H 0.919804 0.583657 0.197737 0.087 Uiso 1 1 calc R . . . .
C1 C 0.55017(16) 0.3527(2) 0.42505(15) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.60401(18) 0.3369(3) 0.36980(17) 0.0462(8) Uani 1 1 d . . . . .
H2A H 0.589563 0.271825 0.345743 0.055 Uiso 1 1 calc R . . . .
H2B H 0.599592 0.397900 0.339969 0.055 Uiso 1 1 calc R . . . .
C3 C 0.6855(2) 0.3271(4) 0.39473(18) 0.0645(11) Uani 1 1 d . . . . .
H3A H 0.690794 0.259676 0.418841 0.077 Uiso 1 1 calc R . . . .
H3B H 0.695992 0.385820 0.425330 0.077 Uiso 1 1 calc R . . . .
C4 C 0.74634(19) 0.3296(3) 0.34266(17) 0.0480(8) Uani 1 1 d . . . . .
C5 C 0.8167(2) 0.3780(3) 0.3564(2) 0.0604(10) Uani 1 1 d . . . . .
H5 H 0.826356 0.407548 0.397758 0.072 Uiso 1 1 calc R . . . .
C6 C 0.8730(2) 0.3836(3) 0.3107(2) 0.0632(11) Uani 1 1 d . . . . .
H6A H 0.920563 0.414847 0.321595 0.076 Uiso 1 1 calc R . . . .
C7 C 0.8594(2) 0.3433(3) 0.2491(2) 0.0579(10) Uani 1 1 d . . . . .
C8 C 0.7890(2) 0.2951(3) 0.23310(19) 0.0585(10) Uani 1 1 d . . . . .
H8 H 0.779216 0.267694 0.191244 0.070 Uiso 1 1 calc R . . . .
C9 C 0.73331(19) 0.2881(3) 0.28028(18) 0.0515(9) Uani 1 1 d . . . . .
H9A H 0.686275 0.254963 0.269850 0.062 Uiso 1 1 calc R . . . .
C10 C 0.63435(16) 0.4624(2) 0.56484(14) 0.0323(6) Uani 1 1 d . . . . .
C11 C 0.71313(16) 0.4299(3) 0.59253(17) 0.0449(8) Uani 1 1 d . . . . .
H11A H 0.708217 0.413976 0.638727 0.054 Uiso 1 1 calc R . . . .
H11B H 0.728447 0.363299 0.571248 0.054 Uiso 1 1 calc R . . . .
C12 C 0.77629(18) 0.5105(3) 0.5857(2) 0.0602(11) Uani 1 1 d . . . . .
H12A H 0.765326 0.573098 0.612612 0.072 Uiso 1 1 calc R . . . .
H12B H 0.776931 0.534455 0.540534 0.072 Uiso 1 1 calc R . . . .
C13 C 0.85585(17) 0.4670(3) 0.60541(18) 0.0482(9) Uani 1 1 d . . . . .
C14 C 0.91072(19) 0.4440(3) 0.55922(18) 0.0550(9) Uani 1 1 d . . . . .
H14 H 0.898395 0.454408 0.515034 0.066 Uiso 1 1 calc R . . . .
C15 C 0.98391(19) 0.4055(3) 0.57772(18) 0.0521(9) Uani 1 1 d . . . . .
H15 H 1.019830 0.390186 0.546058 0.062 Uiso 1 1 calc R . . . .
C16 C 1.00279(17) 0.3903(3) 0.64282(17) 0.0433(8) Uani 1 1 d . . . . .
C17 C 0.94881(18) 0.4127(3) 0.68875(17) 0.0526(9) Uani 1 1 d . . . . .
H17 H 0.961062 0.402560 0.732971 0.063 Uiso 1 1 calc R . . . .
C18 C 0.87650(18) 0.4503(3) 0.66973(18) 0.0515(9) Uani 1 1 d . . . . .
H18 H 0.840712 0.464721 0.701639 0.062 Uiso 1 1 calc R . . . .
C19 C 0.37366(17) 0.3769(2) 0.65333(15) 0.0334(6) Uani 1 1 d . . . . .
C20 C 0.32730(19) 0.3872(3) 0.71388(16) 0.0437(8) Uani 1 1 d . . . . .
H20A H 0.295595 0.451886 0.710285 0.052 Uiso 1 1 calc R . . . .
H20B H 0.362448 0.396343 0.751372 0.052 Uiso 1 1 calc R . . . .
C21 C 0.27468(18) 0.2892(3) 0.72616(17) 0.0504(9) Uani 1 1 d . . . . .
H21A H 0.246136 0.302417 0.765508 0.061 Uiso 1 1 calc R . . . .
H21B H 0.237450 0.282815 0.689897 0.061 Uiso 1 1 calc R . . . .
C22 C 0.31742(17) 0.1835(3) 0.73376(16) 0.0409(7) Uani 1 1 d . . . . .
C23 C 0.3744(2) 0.1675(3) 0.78154(17) 0.0506(9) Uani 1 1 d . . . . .
H23 H 0.387029 0.224052 0.809999 0.061 Uiso 1 1 calc R . . . .
C24 C 0.41327(19) 0.0704(3) 0.78846(17) 0.0487(8) Uani 1 1 d . . . . .
H24 H 0.451568 0.062568 0.821054 0.058 Uiso 1 1 calc R . . . .
C25 C 0.39562(19) -0.0148(3) 0.74742(16) 0.0448(8) Uani 1 1 d . . . . .
C26 C 0.3379(2) -0.0014(3) 0.69995(18) 0.0574(10) Uani 1 1 d . . . . .
H26 H 0.324411 -0.058825 0.672410 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3002(2) 0.0967(3) 0.69314(18) 0.0535(9) Uani 1 1 d . . . . .
H27 H 0.262128 0.104532 0.660346 0.064 Uiso 1 1 calc R . . . .
C28 C 0.54861(19) 0.1798(3) 0.63267(16) 0.0447(8) Uani 1 1 d . . . . .
H28 H 0.572433 0.243241 0.647349 0.054 Uiso 1 1 calc R . . . .
C29 C 0.5746(2) 0.0824(3) 0.65837(18) 0.0531(9) Uani 1 1 d . . . . .
H29 H 0.614425 0.080384 0.689964 0.064 Uiso 1 1 calc R . . . .
C30 C 0.5402(2) -0.0110(3) 0.63608(18) 0.0551(9) Uani 1 1 d . . . . .
H30 H 0.557215 -0.078011 0.651598 0.066 Uiso 1 1 calc R . . . .
C31 C 0.4808(2) -0.0048(3) 0.59096(17) 0.0499(9) Uani 1 1 d . . . . .
H31 H 0.456839 -0.067800 0.575683 0.060 Uiso 1 1 calc R . . . .
C32 C 0.45602(17) 0.0952(2) 0.56784(15) 0.0370(7) Uani 1 1 d . . . . .
C33 C 0.39098(17) 0.1072(2) 0.51968(16) 0.0375(7) Uani 1 1 d . . . . .
C34 C 0.3463(2) 0.0191(3) 0.49844(19) 0.0572(10) Uani 1 1 d . . . . .
H34 H 0.355567 -0.049307 0.516069 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2889(2) 0.0334(3) 0.4516(2) 0.0627(11) Uani 1 1 d . . . . .
H35 H 0.258856 -0.024770 0.437054 0.075 Uiso 1 1 calc R . . . .
C36 C 0.27658(19) 0.1352(3) 0.42669(19) 0.0555(9) Uani 1 1 d . . . . .
H36 H 0.239017 0.147053 0.393940 0.067 Uiso 1 1 calc R . . . .
C37 C 0.32054(17) 0.2193(3) 0.45083(17) 0.0465(8) Uani 1 1 d . . . . .
H37 H 0.310699 0.288424 0.434463 0.056 Uiso 1 1 calc R . . . .


_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 Yb1 3.9080(3) 3_666 ?
Yb1 O1 2.385(2) . ?
Yb1 O2 2.3030(19) 3_666 ?
Yb1 O2 2.5638(19) . ?
Yb1 O4 2.2628(18) . ?
Yb1 O5 2.2875(18) 3_666 ?
Yb1 O7 2.448(2) . ?
Yb1 O8 2.4080(19) . ?
Yb1 N1 2.516(2) . ?
Yb1 N2 2.544(2) . ?
Yb1 C1 2.855(3) . ?
Yb1 C19 2.809(3) . ?
O1 C1 1.245(3) . ?
O2 Yb1 2.3030(19) 3_666 ?
O2 C1 1.267(3) . ?
O3 C7 1.374(4) . ?
O4 C10 1.256(3) . ?
O5 Yb1 2.2875(18) 3_666 ?
O5 C10 1.259(3) . ?
O6 C16 1.370(3) . ?
O7 C19 1.264(3) . ?
O8 C19 1.261(3) . ?
O9 C25 1.366(4) . ?
N1 C28 1.335(4) . ?
N1 C32 1.351(4) . ?
N2 C33 1.343(4) . ?
N2 C37 1.342(4) . ?
N3 C38 1.350(5) . ?
N3 C42 1.337(5) . ?
C38 C39 1.351(6) . ?
C39 C40 1.380(6) . ?
C40 C41 1.372(6) . ?
C41 C42 1.373(5) . ?
C42 C43 1.493(5) . ?
C44 C43 1.365(5) . ?
C44 C47 1.369(6) . ?
C43 N4 1.334(5) . ?
N4 C45 1.349(6) . ?
C45 C46 1.365(6) . ?
C46 C47 1.355(6) . ?
C1 C2 1.498(4) . ?
C2 C3 1.490(5) . ?
C3 C4 1.519(5) . ?
C4 C5 1.378(5) . ?
C4 C9 1.385(5) . ?
C5 C6 1.372(5) . ?
C6 C7 1.366(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.386(4) . ?
C10 C11 1.514(4) . ?
C11 C12 1.487(4) . ?
C12 C13 1.520(4) . ?
C13 C14 1.388(5) . ?
C13 C18 1.367(5) . ?
C14 C15 1.394(4) . ?
C15 C16 1.373(5) . ?
C16 C17 1.372(4) . ?
C17 C18 1.379(4) . ?
C19 C20 1.500(4) . ?
C20 C21 1.539(4) . ?
C21 C22 1.505(4) . ?
C22 C23 1.381(4) . ?
C22 C27 1.382(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.373(4) . ?
C25 C26 1.380(4) . ?
C26 C27 1.380(5) . ?
C28 C29 1.381(4) . ?
C29 C30 1.369(5) . ?
C30 C31 1.362(5) . ?
C31 C32 1.384(4) . ?
C32 C33 1.480(4) . ?
C33 C34 1.395(4) . ?
C34 C35 1.370(5) . ?
C35 C36 1.369(5) . ?
C36 C37 1.369(4) . ?

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 Yb1 86.03(5) . 3_666 ?
O1 Yb1 O2 51.86(7) . . ?
O1 Yb1 O7 143.21(7) . . ?
O1 Yb1 O8 141.48(7) . . ?
O1 Yb1 N1 75.38(8) . . ?
O1 Yb1 N2 69.46(7) . . ?
O1 Yb1 C1 25.52(7) . . ?
O1 Yb1 C19 152.75(7) . . ?
O2 Yb1 Yb1 34.36(4) . 3_666 ?
O2 Yb1 Yb1 38.93(5) 3_666 3_666 ?
O2 Yb1 O1 124.76(7) 3_666 . ?
O2 Yb1 O2 73.29(7) 3_666 . ?
O2 Yb1 O7 76.42(7) 3_666 . ?
O2 Yb1 O8 89.52(7) 3_666 . ?
O2 Yb1 N1 142.41(7) 3_666 . ?
O2 Yb1 N2 148.49(7) 3_666 . ?
O2 Yb1 C1 26.36(7) . . ?
O2 Yb1 C1 99.38(8) 3_666 . ?
O2 Yb1 C19 155.08(7) . . ?
O2 Yb1 C19 81.78(7) 3_666 . ?
O4 Yb1 Yb1 68.43(5) . 3_666 ?
O4 Yb1 O1 80.10(7) . . ?
O4 Yb1 O2 75.56(7) . 3_666 ?
O4 Yb1 O2 70.34(7) . . ?
O4 Yb1 O5 136.55(7) . 3_666 ?
O4 Yb1 O7 77.07(7) . . ?
O4 Yb1 O8 130.31(7) . . ?
O4 Yb1 N1 78.03(7) . . ?
O4 Yb1 N2 135.80(7) . . ?
O4 Yb1 C1 72.99(8) . . ?
O4 Yb1 C19 103.75(8) . . ?
O5 Yb1 Yb1 68.34(5) 3_666 3_666 ?
O5 Yb1 O1 92.86(7) 3_666 . ?
O5 Yb1 O2 73.81(7) 3_666 3_666 ?
O5 Yb1 O2 71.81(6) 3_666 . ?
O5 Yb1 O7 123.42(7) 3_666 . ?
O5 Yb1 O8 79.42(7) 3_666 . ?
O5 Yb1 N1 141.75(7) 3_666 . ?
O5 Yb1 N2 77.74(7) 3_666 . ?
O5 Yb1 C1 82.41(8) 3_666 . ?
O5 Yb1 C19 101.56(8) 3_666 . ?
O7 Yb1 Yb1 111.28(5) . 3_666 ?
O7 Yb1 O2 139.84(6) . . ?
O7 Yb1 N1 71.93(7) . . ?
O7 Yb1 N2 109.39(7) . . ?
O7 Yb1 C1 149.82(8) . . ?
O7 Yb1 C19 26.72(7) . . ?
O8 Yb1 Yb1 124.10(5) . 3_666 ?
O8 Yb1 O2 149.55(6) . . ?
O8 Yb1 O7 53.28(7) . . ?
O8 Yb1 N1 87.55(7) . . ?
O8 Yb1 N2 72.03(7) . . ?
O8 Yb1 C1 156.67(8) . . ?
O8 Yb1 C19 26.57(7) . . ?
N1 Yb1 Yb1 143.98(6) . 3_666 ?
N1 Yb1 O2 121.40(7) . . ?
N1 Yb1 N2 64.03(8) . . ?
N1 Yb1 C1 97.91(8) . . ?
N1 Yb1 C19 79.05(8) . . ?
N2 Yb1 Yb1 136.86(6) . 3_666 ?
N2 Yb1 O2 110.27(7) . . ?
N2 Yb1 C1 89.93(8) . . ?
N2 Yb1 C19 90.99(8) . . ?
C1 Yb1 Yb1 60.54(6) . 3_666 ?
C19 Yb1 Yb1 120.71(5) . 3_666 ?
C19 Yb1 C1 176.03(8) . . ?
C1 O1 Yb1 98.84(17) . . ?
Yb1 O2 Yb1 106.71(7) 3_666 . ?
C1 O2 Yb1 89.73(17) . . ?
C1 O2 Yb1 161.54(19) . 3_666 ?
C10 O4 Yb1 138.92(18) . . ?
C10 O5 Yb1 137.00(18) . 3_666 ?
C19 O7 Yb1 92.77(18) . . ?
C19 O8 Yb1 94.74(17) . . ?
C28 N1 Yb1 120.37(19) . . ?
C28 N1 C32 117.7(3) . . ?
C32 N1 Yb1 121.8(2) . . ?
C33 N2 Yb1 120.97(19) . . ?
C37 N2 Yb1 121.5(2) . . ?
C37 N2 C33 117.5(3) . . ?
C42 N3 C38 116.9(4) . . ?
N3 C38 C39 124.2(5) . . ?
C38 C39 C40 118.2(5) . . ?
C41 C40 C39 118.8(5) . . ?
C40 C41 C42 119.6(4) . . ?
N3 C42 C41 122.2(4) . . ?
N3 C42 C43 115.6(4) . . ?
C41 C42 C43 122.2(4) . . ?
C43 C44 C47 121.3(4) . . ?
C44 C43 C42 123.6(4) . . ?
N4 C43 C42 115.2(4) . . ?
N4 C43 C44 121.1(4) . . ?
C43 N4 C45 116.4(4) . . ?
N4 C45 C46 125.3(5) . . ?
C47 C46 C45 117.1(5) . . ?
C46 C47 C44 118.8(4) . . ?
O1 C1 Yb1 55.64(15) . . ?
O1 C1 O2 119.5(3) . . ?
O1 C1 C2 120.8(3) . . ?
O2 C1 Yb1 63.91(15) . . ?
O2 C1 C2 119.6(3) . . ?
C2 C1 Yb1 174.3(2) . . ?
C3 C2 C1 110.9(3) . . ?
C2 C3 C4 115.3(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C9 117.8(3) . . ?
C9 C4 C3 122.7(3) . . ?
C6 C5 C4 121.6(4) . . ?
C7 C6 C5 120.2(4) . . ?
O3 C7 C8 122.0(4) . . ?
C6 C7 O3 118.0(4) . . ?
C6 C7 C8 120.0(3) . . ?
C9 C8 C7 119.2(4) . . ?
C4 C9 C8 121.3(3) . . ?
O4 C10 O5 125.7(3) . . ?
O4 C10 C11 116.0(2) . . ?
O5 C10 C11 118.4(2) . . ?
C12 C11 C10 116.3(3) . . ?
C11 C12 C13 113.7(3) . . ?
C14 C13 C12 121.7(3) . . ?
C18 C13 C12 121.0(3) . . ?
C18 C13 C14 117.3(3) . . ?
C13 C14 C15 121.3(3) . . ?
C16 C15 C14 119.8(3) . . ?
O6 C16 C15 123.0(3) . . ?
O6 C16 C17 117.7(3) . . ?
C17 C16 C15 119.2(3) . . ?
C16 C17 C18 120.4(3) . . ?
C13 C18 C17 122.0(3) . . ?
O7 C19 Yb1 60.51(15) . . ?
O7 C19 C20 120.7(3) . . ?
O8 C19 Yb1 58.69(15) . . ?
O8 C19 O7 119.2(3) . . ?
O8 C19 C20 120.1(3) . . ?
C20 C19 Yb1 176.9(2) . . ?
C19 C20 C21 113.7(3) . . ?
C22 C21 C20 114.0(3) . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 C27 116.7(3) . . ?
C27 C22 C21 120.9(3) . . ?
C24 C23 C22 122.2(3) . . ?
C25 C24 C23 120.2(3) . . ?
O9 C25 C24 122.8(3) . . ?
O9 C25 C26 118.4(3) . . ?
C24 C25 C26 118.7(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C22 121.8(3) . . ?
N1 C28 C29 123.5(3) . . ?
C30 C29 C28 118.2(3) . . ?
C31 C30 C29 119.3(3) . . ?
C30 C31 C32 120.0(3) . . ?
N1 C32 C31 121.2(3) . . ?
N1 C32 C33 116.2(3) . . ?
C31 C32 C33 122.5(3) . . ?
N2 C33 C32 116.7(2) . . ?
N2 C33 C34 121.2(3) . . ?
C34 C33 C32 122.1(3) . . ?
C35 C34 C33 120.0(3) . . ?
C36 C35 C34 118.6(3) . . ?
C35 C36 C37 118.8(3) . . ?
N2 C37 C36 123.7(3) . . ?

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

data_pr
_database_code_depnum_ccdc_archive 'CCDC 1857277'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;


_vrf_PLAT420_pr                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB     .     Please Check 
RESPONSE: No hydrogen bond.
;




_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 N4 O18 Pr2, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 N8 O22 Pr2'
_chemical_formula_weight         1969.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.2971(9)
_cell_length_b                   12.3645(6)
_cell_length_c                   20.2045(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.2910(8)
_cell_angle_gamma                90
_cell_volume                     4317.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0404
_cell_measurement_theta_min      2.2530
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8222
_reflns_number_total             10807
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.5861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.45587(2) 0.36585(2) 0.53880(2) 0.02731(5) Uani 1 1 d . . . . .
O1 O 0.52780(12) 0.26731(16) 0.45120(10) 0.0557(6) Uani 1 1 d . . . . .
O2 O 0.53656(9) 0.44094(14) 0.44343(8) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.91736(16) 0.3561(2) 0.20577(14) 0.0864(9) Uani 1 1 d . . . . .
H3 H 0.901457 0.334084 0.168325 0.130 Uiso 1 1 calc GR . . . .
O4 O 0.58526(9) 0.39728(15) 0.57832(9) 0.0392(4) Uani 1 1 d . . . . .
O5 O 0.63149(9) 0.55112(15) 0.54077(9) 0.0398(4) Uani 1 1 d . . . . .
O6 O 1.07398(11) 0.3495(2) 0.66572(11) 0.0586(6) Uani 1 1 d . . . . .
H6 H 1.105477 0.354402 0.635278 0.088 Uiso 1 1 calc GR . . . .
O7 O 0.43949(10) 0.38277(15) 0.66232(9) 0.0416(5) Uani 1 1 d . . . . .
O8 O 0.33412(10) 0.35786(16) 0.60270(9) 0.0433(5) Uani 1 1 d . . . . .
O9 O 0.43368(13) -0.11427(17) 0.74972(11) 0.0583(6) Uani 1 1 d . . . . .
H9 H 0.474429 -0.107714 0.773419 0.087 Uiso 1 1 calc GR . . . .
O1W O 0.85730(18) 0.3020(2) 0.08110(14) 0.1002(10) Uani 1 1 d . . . . .
H1WA H 0.866927 0.349653 0.052723 0.120 Uiso 1 1 d R . . . .
H1WB H 0.875867 0.241533 0.070123 0.120 Uiso 1 1 d R . . . .
O2W O 1.17567(12) 0.3503(2) 0.56829(13) 0.0661(7) Uani 1 1 d . . . . .
H2WA H 1.165544 0.292347 0.547027 0.099 Uiso 1 1 d G . . . .
H2WB H 1.224238 0.347940 0.576361 0.099 Uiso 1 1 d G . . . .
N1 N 0.48903(13) 0.17654(18) 0.59068(11) 0.0400(5) Uani 1 1 d . . . . .
N2 N 0.37656(12) 0.19458(18) 0.49723(11) 0.0385(5) Uani 1 1 d . . . . .
N3 N 0.88204(16) 0.4471(3) -0.01922(15) 0.0658(8) Uani 1 1 d . . . . .
C38 C 0.8710(2) 0.3928(4) -0.0752(2) 0.0757(11) Uani 1 1 d . . . . .
H38 H 0.856190 0.320713 -0.072488 0.091 Uiso 1 1 calc R . . . .
C39 C 0.8800(2) 0.4351(4) -0.1356(2) 0.0830(13) Uani 1 1 d . . . . .
H39 H 0.869647 0.393993 -0.173482 0.100 Uiso 1 1 calc R . . . .
C40 C 0.9044(2) 0.5391(4) -0.1402(2) 0.0815(13) Uani 1 1 d . . . . .
H40 H 0.912726 0.570072 -0.181303 0.098 Uiso 1 1 calc R . . . .
C41 C 0.9164(2) 0.5975(3) -0.08307(19) 0.0686(10) Uani 1 1 d . . . . .
H41 H 0.933296 0.668874 -0.084621 0.082 Uiso 1 1 calc R . . . .
C42 C 0.90324(17) 0.5492(3) -0.02383(17) 0.0536(8) Uani 1 1 d . . . . .
C44 C 0.91475(18) 0.5605(3) 0.09918(18) 0.0605(9) Uani 1 1 d . . . . .
H44 H 0.911682 0.485502 0.101506 0.073 Uiso 1 1 calc R . . . .
C43 C 0.91309(17) 0.6092(3) 0.03927(17) 0.0536(8) Uani 1 1 d . . . . .
N4 N 0.9173(2) 0.7154(3) 0.03390(17) 0.0878(10) Uani 1 1 d . . . . .
C45 C 0.9258(3) 0.7699(4) 0.0904(3) 0.1025(15) Uani 1 1 d . . . . .
H45 H 0.930369 0.844619 0.087330 0.123 Uiso 1 1 calc R . . . .
C46 C 0.9284(2) 0.7267(4) 0.1517(2) 0.0829(12) Uani 1 1 d . . . . .
H46 H 0.935103 0.769778 0.189197 0.099 Uiso 1 1 calc R . . . .
C47 C 0.9209(2) 0.6193(3) 0.1564(2) 0.0700(11) Uani 1 1 d . . . . .
H47 H 0.919806 0.585600 0.197454 0.084 Uiso 1 1 calc R . . . .
C1 C 0.55344(16) 0.3481(2) 0.42384(14) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.60684(17) 0.3367(3) 0.36852(15) 0.0487(8) Uani 1 1 d . . . . .
H2A H 0.593036 0.272824 0.342804 0.058 Uiso 1 1 calc R . . . .
H2B H 0.601664 0.399093 0.339579 0.058 Uiso 1 1 calc R . . . .
C3 C 0.68758(18) 0.3276(3) 0.39375(17) 0.0705(11) Uani 1 1 d . . . . .
H3A H 0.693422 0.259841 0.417627 0.085 Uiso 1 1 calc R . . . .
H3B H 0.697872 0.385638 0.425174 0.085 Uiso 1 1 calc R . . . .
C4 C 0.74748(18) 0.3319(3) 0.34178(16) 0.0517(8) Uani 1 1 d . . . . .
C5 C 0.8171(2) 0.3798(3) 0.35619(18) 0.0620(9) Uani 1 1 d . . . . .
H5 H 0.826630 0.409151 0.398119 0.074 Uiso 1 1 calc R . . . .
C6 C 0.8731(2) 0.3859(3) 0.31098(19) 0.0659(10) Uani 1 1 d . . . . .
H6A H 0.920560 0.417288 0.322547 0.079 Uiso 1 1 calc R . . . .
C7 C 0.8597(2) 0.3466(3) 0.24944(18) 0.0596(9) Uani 1 1 d . . . . .
C8 C 0.79051(19) 0.2986(3) 0.23299(16) 0.0578(9) Uani 1 1 d . . . . .
H8 H 0.781102 0.271045 0.190589 0.069 Uiso 1 1 calc R . . . .
C9 C 0.73469(18) 0.2910(3) 0.27953(16) 0.0561(8) Uani 1 1 d . . . . .
H9A H 0.687742 0.257727 0.268424 0.067 Uiso 1 1 calc R . . . .
C10 C 0.63869(14) 0.4628(2) 0.56978(13) 0.0339(6) Uani 1 1 d . . . . .
C11 C 0.71724(14) 0.4303(2) 0.59634(15) 0.0464(7) Uani 1 1 d . . . . .
H11A H 0.714199 0.416934 0.643468 0.056 Uiso 1 1 calc R . . . .
H11B H 0.731076 0.362571 0.575688 0.056 Uiso 1 1 calc R . . . .
C12 C 0.77988(15) 0.5085(3) 0.58650(18) 0.0579(9) Uani 1 1 d . . . . .
H12A H 0.770086 0.573077 0.612132 0.069 Uiso 1 1 calc R . . . .
H12B H 0.779300 0.529098 0.540158 0.069 Uiso 1 1 calc R . . . .
C13 C 0.85858(14) 0.4659(2) 0.60625(16) 0.0453(7) Uani 1 1 d . . . . .
C14 C 0.91242(16) 0.4444(3) 0.56101(16) 0.0519(8) Uani 1 1 d . . . . .
H14 H 0.899860 0.456343 0.516416 0.062 Uiso 1 1 calc R . . . .
C15 C 0.98516(16) 0.4056(3) 0.57873(15) 0.0485(7) Uani 1 1 d . . . . .
H15 H 1.020782 0.391416 0.546558 0.058 Uiso 1 1 calc R . . . .
C16 C 1.00408(14) 0.3882(2) 0.64401(15) 0.0428(7) Uani 1 1 d . . . . .
C17 C 0.95085(16) 0.4089(3) 0.68976(15) 0.0553(8) Uani 1 1 d . . . . .
H17 H 0.963134 0.396792 0.734368 0.066 Uiso 1 1 calc R . . . .
C18 C 0.87918(16) 0.4477(3) 0.67091(16) 0.0530(8) Uani 1 1 d . . . . .
H18 H 0.843667 0.461851 0.703173 0.064 Uiso 1 1 calc R . . . .
C19 C 0.36767(15) 0.3719(2) 0.65814(13) 0.0354(6) Uani 1 1 d . . . . .
C20 C 0.32114(17) 0.3780(2) 0.71836(14) 0.0458(7) Uani 1 1 d . . . . .
H20A H 0.288073 0.441287 0.715176 0.055 Uiso 1 1 calc R . . . .
H20B H 0.355874 0.387072 0.756846 0.055 Uiso 1 1 calc R . . . .
C21 C 0.27142(16) 0.2792(3) 0.72836(15) 0.0497(8) Uani 1 1 d . . . . .
H21A H 0.242326 0.289512 0.767929 0.060 Uiso 1 1 calc R . . . .
H21B H 0.234515 0.272984 0.691128 0.060 Uiso 1 1 calc R . . . .
C22 C 0.31560(15) 0.1759(3) 0.73493(13) 0.0415(7) Uani 1 1 d . . . . .
C23 C 0.37440(18) 0.1610(3) 0.78162(15) 0.0524(8) Uani 1 1 d . . . . .
H23 H 0.387514 0.217570 0.810272 0.063 Uiso 1 1 calc R . . . .
C24 C 0.41438(17) 0.0659(3) 0.78746(15) 0.0495(8) Uani 1 1 d . . . . .
H24 H 0.454201 0.058950 0.819481 0.059 Uiso 1 1 calc R . . . .
C25 C 0.39615(17) -0.0187(3) 0.74659(14) 0.0455(7) Uani 1 1 d . . . . .
C26 C 0.33721(19) -0.0057(3) 0.69968(16) 0.0593(9) Uani 1 1 d . . . . .
H26 H 0.323682 -0.062566 0.671380 0.071 Uiso 1 1 calc R . . . .
C27 C 0.29849(17) 0.0899(3) 0.69443(16) 0.0562(8) Uani 1 1 d . . . . .
H27 H 0.258992 0.097055 0.662123 0.067 Uiso 1 1 calc R . . . .
C28 C 0.54669(18) 0.1694(2) 0.63581(15) 0.0498(8) Uani 1 1 d . . . . .
H28 H 0.570111 0.232930 0.650896 0.060 Uiso 1 1 calc R . . . .
C29 C 0.57332(19) 0.0738(3) 0.66114(16) 0.0555(8) Uani 1 1 d . . . . .
H29 H 0.613256 0.072053 0.693335 0.067 Uiso 1 1 calc R . . . .
C30 C 0.5401(2) -0.0187(3) 0.63815(16) 0.0589(9) Uani 1 1 d . . . . .
H30 H 0.557723 -0.085371 0.653724 0.071 Uiso 1 1 calc R . . . .
C31 C 0.48068(19) -0.0133(2) 0.59218(15) 0.0505(8) Uani 1 1 d . . . . .
H31 H 0.457301 -0.076428 0.576290 0.061 Uiso 1 1 calc R . . . .
C32 C 0.45557(15) 0.0844(2) 0.56952(13) 0.0369(6) Uani 1 1 d . . . . .
C33 C 0.39119(15) 0.0960(2) 0.52078(14) 0.0393(6) Uani 1 1 d . . . . .
C34 C 0.34744(19) 0.0087(3) 0.49900(17) 0.0579(9) Uani 1 1 d . . . . .
H34 H 0.357058 -0.059831 0.516488 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2902(2) 0.0235(3) 0.45183(18) 0.0676(10) Uani 1 1 d . . . . .
H35 H 0.260407 -0.034802 0.436830 0.081 Uiso 1 1 calc R . . . .
C36 C 0.27685(18) 0.1232(3) 0.42690(18) 0.0600(9) Uani 1 1 d . . . . .
H36 H 0.238744 0.134654 0.393868 0.072 Uiso 1 1 calc R . . . .
C37 C 0.32060(16) 0.2064(3) 0.45136(15) 0.0502(8) Uani 1 1 d . . . . .
H37 H 0.310612 0.275474 0.434910 0.060 Uiso 1 1 calc R . . . .


_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
Pr1 Pr1 3.9982(3) 3_666 ?
Pr1 O1 2.5183(18) . ?
Pr1 O2 2.4184(18) 3_666 ?
Pr1 O2 2.5958(16) . ?
Pr1 O4 2.3779(16) . ?
Pr1 O5 2.3935(17) 3_666 ?
Pr1 O7 2.5315(18) . ?
Pr1 O8 2.5157(17) . ?
Pr1 N1 2.619(2) . ?
Pr1 N2 2.642(2) . ?
Pr1 C1 2.933(3) . ?
Pr1 C19 2.905(3) . ?
O1 C1 1.233(3) . ?
O2 Pr1 2.4184(18) 3_666 ?
O2 C1 1.253(3) . ?
O3 C7 1.363(4) . ?
O4 C10 1.246(3) . ?
O5 Pr1 2.3934(17) 3_666 ?
O5 C10 1.243(3) . ?
O6 C16 1.357(3) . ?
O7 C19 1.249(3) . ?
O8 C19 1.253(3) . ?
O9 C25 1.349(4) . ?
N1 C28 1.327(3) . ?
N1 C32 1.340(3) . ?
N2 C33 1.329(3) . ?
N2 C37 1.321(3) . ?
N3 C38 1.322(4) . ?
N3 C42 1.319(4) . ?
C38 C39 1.343(5) . ?
C39 C40 1.358(6) . ?
C40 C41 1.371(5) . ?
C41 C42 1.365(5) . ?
C42 C43 1.479(5) . ?
C44 C43 1.351(4) . ?
C44 C47 1.366(5) . ?
C43 N4 1.319(4) . ?
N4 C45 1.328(5) . ?
C45 C46 1.348(6) . ?
C46 C47 1.338(5) . ?
C1 C2 1.485(4) . ?
C2 C3 1.472(4) . ?
C3 C4 1.505(4) . ?
C4 C5 1.363(5) . ?
C4 C9 1.365(4) . ?
C5 C6 1.359(5) . ?
C6 C7 1.346(5) . ?
C7 C8 1.365(5) . ?
C8 C9 1.378(4) . ?
C10 C11 1.496(3) . ?
C11 C12 1.472(4) . ?
C12 C13 1.499(4) . ?
C13 C14 1.357(4) . ?
C13 C18 1.359(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.363(4) . ?
C16 C17 1.355(4) . ?
C17 C18 1.369(4) . ?
C19 C20 1.487(4) . ?
C20 C21 1.512(4) . ?
C21 C22 1.491(4) . ?
C22 C23 1.372(4) . ?
C22 C27 1.366(4) . ?
C23 C24 1.367(4) . ?
C24 C25 1.362(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.361(5) . ?
C28 C29 1.361(4) . ?
C29 C30 1.354(4) . ?
C30 C31 1.359(4) . ?
C31 C32 1.358(4) . ?
C32 C33 1.464(4) . ?
C33 C34 1.380(4) . ?
C34 C35 1.359(5) . ?
C35 C36 1.348(5) . ?
C36 C37 1.359(4) . ?

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 Pr1 Pr1 85.33(4) . 3_666 ?
O1 Pr1 O2 49.90(6) . . ?
O1 Pr1 O7 144.17(7) . . ?
O1 Pr1 N1 75.07(7) . . ?
O1 Pr1 N2 69.73(7) . . ?
O1 Pr1 C1 24.66(6) . . ?
O1 Pr1 C19 152.42(7) . . ?
O2 Pr1 Pr1 38.68(4) 3_666 3_666 ?
O2 Pr1 Pr1 35.61(4) . 3_666 ?
O2 Pr1 O1 123.84(6) 3_666 . ?
O2 Pr1 O2 74.29(6) 3_666 . ?
O2 Pr1 O7 77.27(6) 3_666 . ?
O2 Pr1 O8 90.24(6) 3_666 . ?
O2 Pr1 N1 144.47(6) 3_666 . ?
O2 Pr1 N1 120.08(6) . . ?
O2 Pr1 N2 149.68(6) 3_666 . ?
O2 Pr1 N2 109.78(6) . . ?
O2 Pr1 C1 25.25(6) . . ?
O2 Pr1 C1 99.32(7) 3_666 . ?
O2 Pr1 C19 157.32(6) . . ?
O2 Pr1 C19 83.03(6) 3_666 . ?
O4 Pr1 Pr1 68.11(4) . 3_666 ?
O4 Pr1 O1 80.23(7) . . ?
O4 Pr1 O2 75.18(6) . 3_666 ?
O4 Pr1 O2 70.37(6) . . ?
O4 Pr1 O5 135.72(6) . 3_666 ?
O4 Pr1 O7 78.25(6) . . ?
O4 Pr1 O8 129.06(6) . . ?
O4 Pr1 N1 79.84(7) . . ?
O4 Pr1 N2 135.03(7) . . ?
O4 Pr1 C1 73.42(7) . . ?
O4 Pr1 C19 103.63(7) . . ?
O5 Pr1 Pr1 67.75(4) 3_666 3_666 ?
O5 Pr1 O1 92.97(7) 3_666 . ?
O5 Pr1 O2 72.04(6) 3_666 . ?
O5 Pr1 O2 72.84(6) 3_666 3_666 ?
O5 Pr1 O7 122.29(6) 3_666 . ?
O5 Pr1 O8 80.94(6) 3_666 . ?
O5 Pr1 N1 140.76(7) 3_666 . ?
O5 Pr1 N2 79.89(6) 3_666 . ?
O5 Pr1 C1 82.41(7) 3_666 . ?
O5 Pr1 C19 102.01(7) 3_666 . ?
O7 Pr1 Pr1 112.19(4) . 3_666 ?
O7 Pr1 O2 141.90(6) . . ?
O7 Pr1 N1 73.18(7) . . ?
O7 Pr1 N2 107.61(6) . . ?
O7 Pr1 C1 151.33(7) . . ?
O7 Pr1 C19 25.39(6) . . ?
O8 Pr1 Pr1 125.06(5) . 3_666 ?
O8 Pr1 O1 142.08(6) . . ?
O8 Pr1 O2 151.76(6) . . ?
O8 Pr1 O7 50.83(6) . . ?
O8 Pr1 N1 86.21(7) . . ?
O8 Pr1 N2 72.36(6) . . ?
O8 Pr1 C1 157.41(7) . . ?
O8 Pr1 C19 25.44(6) . . ?
N1 Pr1 Pr1 144.85(5) . 3_666 ?
N1 Pr1 N2 60.88(7) . . ?
N1 Pr1 C1 97.25(7) . . ?
N1 Pr1 C19 78.74(7) . . ?
N2 Pr1 Pr1 137.90(5) . 3_666 ?
N2 Pr1 C1 89.78(7) . . ?
N2 Pr1 C19 90.07(7) . . ?
C1 Pr1 Pr1 60.71(5) . 3_666 ?
C19 Pr1 Pr1 121.71(5) . 3_666 ?
C19 Pr1 C1 175.48(7) . . ?
C1 O1 Pr1 96.88(17) . . ?
Pr1 O2 Pr1 105.71(6) 3_666 . ?
C1 O2 Pr1 92.62(16) . . ?
C1 O2 Pr1 160.10(17) . 3_666 ?
C10 O4 Pr1 138.85(16) . . ?
C10 O5 Pr1 137.91(16) . 3_666 ?
C19 O7 Pr1 94.28(16) . . ?
C19 O8 Pr1 94.94(15) . . ?
C28 N1 Pr1 118.77(19) . . ?
C28 N1 C32 117.8(2) . . ?
C32 N1 Pr1 123.17(18) . . ?
C33 N2 Pr1 122.17(17) . . ?
C37 N2 Pr1 119.39(19) . . ?
C37 N2 C33 118.4(2) . . ?
C42 N3 C38 117.2(3) . . ?
N3 C38 C39 124.2(4) . . ?
C38 C39 C40 118.6(4) . . ?
C39 C40 C41 118.5(4) . . ?
C42 C41 C40 118.9(4) . . ?
N3 C42 C41 122.5(3) . . ?
N3 C42 C43 116.2(3) . . ?
C41 C42 C43 121.2(3) . . ?
C43 C44 C47 121.2(4) . . ?
C44 C43 C42 123.1(3) . . ?
N4 C43 C42 115.7(3) . . ?
N4 C43 C44 121.2(3) . . ?
C43 N4 C45 116.0(4) . . ?
N4 C45 C46 125.9(4) . . ?
C47 C46 C45 117.3(4) . . ?
C46 C47 C44 118.3(4) . . ?
O1 C1 Pr1 58.46(14) . . ?
O1 C1 O2 120.6(2) . . ?
O1 C1 C2 120.4(2) . . ?
O2 C1 Pr1 62.12(13) . . ?
O2 C1 C2 119.0(2) . . ?
C2 C1 Pr1 176.4(2) . . ?
C3 C2 C1 110.9(3) . . ?
C2 C3 C4 115.2(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C9 117.8(3) . . ?
C9 C4 C3 122.6(3) . . ?
C6 C5 C4 121.8(3) . . ?
C7 C6 C5 120.0(3) . . ?
O3 C7 C8 122.5(3) . . ?
C6 C7 O3 117.6(3) . . ?
C6 C7 C8 119.9(3) . . ?
C7 C8 C9 119.7(3) . . ?
C4 C9 C8 120.8(3) . . ?
O4 C10 C11 116.3(2) . . ?
O5 C10 O4 125.1(2) . . ?
O5 C10 C11 118.5(2) . . ?
C12 C11 C10 116.0(2) . . ?
C11 C12 C13 113.5(3) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 C18 117.0(3) . . ?
C18 C13 C12 121.0(3) . . ?
C13 C14 C15 122.4(3) . . ?
C16 C15 C14 119.1(3) . . ?
O6 C16 C15 123.0(3) . . ?
C17 C16 O6 117.9(3) . . ?
C17 C16 C15 119.1(3) . . ?
C16 C17 C18 120.6(3) . . ?
C13 C18 C17 121.7(3) . . ?
O7 C19 Pr1 60.33(14) . . ?
O7 C19 O8 119.9(2) . . ?
O7 C19 C20 120.6(2) . . ?
O8 C19 Pr1 59.62(13) . . ?
O8 C19 C20 119.5(2) . . ?
C20 C19 Pr1 178.18(19) . . ?
C19 C20 C21 113.4(2) . . ?
C22 C21 C20 114.3(2) . . ?
C23 C22 C21 122.6(3) . . ?
C27 C22 C21 121.0(3) . . ?
C27 C22 C23 116.4(3) . . ?
C24 C23 C22 122.2(3) . . ?
C25 C24 C23 120.3(3) . . ?
O9 C25 C24 123.0(3) . . ?
O9 C25 C26 118.5(3) . . ?
C24 C25 C26 118.5(3) . . ?
C27 C26 C25 120.3(3) . . ?
C26 C27 C22 122.3(3) . . ?
N1 C28 C29 123.4(3) . . ?
C30 C29 C28 118.1(3) . . ?
C29 C30 C31 119.5(3) . . ?
C32 C31 C30 119.8(3) . . ?
N1 C32 C31 121.4(3) . . ?
N1 C32 C33 116.1(2) . . ?
C31 C32 C33 122.6(3) . . ?
N2 C33 C32 117.3(2) . . ?
N2 C33 C34 120.6(3) . . ?
C34 C33 C32 122.1(3) . . ?
C35 C34 C33 119.5(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C37 118.2(3) . . ?
N2 C37 C36 123.6(3) . . ?

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

data_sm
_database_code_depnum_ccdc_archive 'CCDC 1857281'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_sm                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB    .     Please Check 
RESPONSE: No hydrogen bond.
;



_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 N4 O18 Sm2, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 N8 O22 Sm2'
_chemical_formula_weight         1988.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.3228(8)
_cell_length_b                   12.3831(5)
_cell_length_c                   20.3030(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.0594(7)
_cell_angle_gamma                90
_cell_volume                     4352.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3472
_cell_measurement_theta_min      2.2387
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8823
_reflns_number_total             10755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+1.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.45634(2) 0.36696(2) 0.53835(2) 0.02625(4) Uani 1 1 d . . . . .
O1 O 0.52625(11) 0.26860(13) 0.45229(9) 0.0524(5) Uani 1 1 d . . . . .
O2 O 0.53556(8) 0.44265(12) 0.44395(8) 0.0338(3) Uani 1 1 d . . . . .
O3 O 0.91673(15) 0.3549(2) 0.20544(13) 0.0837(8) Uani 1 1 d . . . . .
H3 H 0.900108 0.335422 0.167930 0.125 Uiso 1 1 calc GR . . . .
O4 O 0.58401(8) 0.39685(12) 0.57669(8) 0.0372(4) Uani 1 1 d . . . . .
O5 O 0.63078(8) 0.55141(12) 0.53920(8) 0.0377(4) Uani 1 1 d . . . . .
O6 O 1.07388(10) 0.35099(18) 0.66515(10) 0.0576(5) Uani 1 1 d . . . . .
H6 H 1.104034 0.350245 0.633663 0.086 Uiso 1 1 calc GR . . . .
O7 O 0.44189(9) 0.38377(13) 0.66022(8) 0.0403(4) Uani 1 1 d . . . . .
O8 O 0.33587(9) 0.36020(13) 0.60115(8) 0.0416(4) Uani 1 1 d . . . . .
O9 O 0.43342(12) -0.11320(15) 0.75028(11) 0.0588(5) Uani 1 1 d . . . . .
H9 H 0.474945 -0.106110 0.772519 0.088 Uiso 1 1 calc GR . . . .
O1W O 0.85649(17) 0.30183(19) 0.08118(13) 0.0987(9) Uani 1 1 d . . . . .
H1WA H 0.866117 0.349491 0.052818 0.118 Uiso 1 1 d R . . . .
H1WB H 0.875057 0.241371 0.070218 0.118 Uiso 1 1 d R . . . .
O2W O 1.17679(11) 0.35098(19) 0.56800(12) 0.0657(6) Uani 1 1 d . . . . .
H2WA H 1.164603 0.294894 0.545809 0.099 Uiso 1 1 d G . . . .
H2WB H 1.225402 0.346105 0.574500 0.099 Uiso 1 1 d G . . . .
N1 N 0.48945(11) 0.18028(15) 0.59010(10) 0.0382(4) Uani 1 1 d . . . . .
N2 N 0.37659(10) 0.19958(15) 0.49721(10) 0.0370(4) Uani 1 1 d . . . . .
N3 N 0.88205(15) 0.4478(2) -0.01919(13) 0.0640(7) Uani 1 1 d . . . . .
C38 C 0.8702(2) 0.3935(3) -0.0756(2) 0.0774(10) Uani 1 1 d . . . . .
H38 H 0.854669 0.321809 -0.073225 0.093 Uiso 1 1 calc R . . . .
C39 C 0.8795(2) 0.4367(4) -0.1356(2) 0.0810(11) Uani 1 1 d . . . . .
H39 H 0.869094 0.396314 -0.173528 0.097 Uiso 1 1 calc R . . . .
C40 C 0.9046(2) 0.5410(4) -0.13995(18) 0.0801(11) Uani 1 1 d . . . . .
H40 H 0.913208 0.572196 -0.180704 0.096 Uiso 1 1 calc R . . . .
C41 C 0.91669(19) 0.5986(3) -0.08297(18) 0.0678(9) Uani 1 1 d . . . . .
H41 H 0.933712 0.669769 -0.084583 0.081 Uiso 1 1 calc R . . . .
C42 C 0.90359(15) 0.5508(2) -0.02348(16) 0.0539(7) Uani 1 1 d . . . . .
C44 C 0.91459(17) 0.5603(2) 0.09964(16) 0.0606(8) Uani 1 1 d . . . . .
H44 H 0.910284 0.485580 0.101842 0.073 Uiso 1 1 calc R . . . .
C43 C 0.91394(16) 0.6097(2) 0.03954(16) 0.0563(7) Uani 1 1 d . . . . .
N4 N 0.9193(2) 0.7164(2) 0.03459(15) 0.0885(10) Uani 1 1 d . . . . .
C45 C 0.9277(3) 0.7716(3) 0.0911(2) 0.1014(14) Uani 1 1 d . . . . .
H45 H 0.932575 0.846178 0.088124 0.122 Uiso 1 1 calc R . . . .
C46 C 0.9295(2) 0.7274(3) 0.1522(2) 0.0808(11) Uani 1 1 d . . . . .
H46 H 0.936071 0.770205 0.189654 0.097 Uiso 1 1 calc R . . . .
C47 C 0.92148(19) 0.6190(3) 0.15688(18) 0.0689(9) Uani 1 1 d . . . . .
H47 H 0.920660 0.585200 0.197754 0.083 Uiso 1 1 calc R . . . .
C1 C 0.55222(13) 0.34900(18) 0.42452(12) 0.0359(5) Uani 1 1 d . . . . .
C2 C 0.60594(15) 0.3365(2) 0.36896(13) 0.0468(6) Uani 1 1 d . . . . .
H2A H 0.591938 0.272568 0.343636 0.056 Uiso 1 1 calc R . . . .
H2B H 0.601111 0.398546 0.339939 0.056 Uiso 1 1 calc R . . . .
C3 C 0.68663(16) 0.3269(3) 0.39410(15) 0.0667(9) Uani 1 1 d . . . . .
H3A H 0.692154 0.259270 0.417863 0.080 Uiso 1 1 calc R . . . .
H3B H 0.696925 0.384851 0.425362 0.080 Uiso 1 1 calc R . . . .
C4 C 0.74684(15) 0.3309(2) 0.34229(14) 0.0495(6) Uani 1 1 d . . . . .
C5 C 0.81668(18) 0.3791(2) 0.35647(16) 0.0599(8) Uani 1 1 d . . . . .
H5 H 0.826136 0.408361 0.398170 0.072 Uiso 1 1 calc R . . . .
C6 C 0.87276(18) 0.3853(2) 0.31109(18) 0.0648(8) Uani 1 1 d . . . . .
H6A H 0.920119 0.416883 0.322413 0.078 Uiso 1 1 calc R . . . .
C7 C 0.85940(18) 0.3455(2) 0.24929(16) 0.0583(8) Uani 1 1 d . . . . .
C8 C 0.78960(17) 0.2972(2) 0.23341(15) 0.0575(7) Uani 1 1 d . . . . .
H8 H 0.779992 0.269824 0.191263 0.069 Uiso 1 1 calc R . . . .
C9 C 0.73417(16) 0.2897(2) 0.27986(14) 0.0541(7) Uani 1 1 d . . . . .
H9A H 0.687374 0.256203 0.268996 0.065 Uiso 1 1 calc R . . . .
C10 C 0.63734(12) 0.46230(18) 0.56844(11) 0.0335(5) Uani 1 1 d . . . . .
C11 C 0.71610(13) 0.4301(2) 0.59515(14) 0.0451(6) Uani 1 1 d . . . . .
H11A H 0.712548 0.415844 0.641928 0.054 Uiso 1 1 calc R . . . .
H11B H 0.730390 0.362861 0.574272 0.054 Uiso 1 1 calc R . . . .
C12 C 0.77908(14) 0.5091(2) 0.58621(16) 0.0590(8) Uani 1 1 d . . . . .
H12A H 0.768903 0.573015 0.612146 0.071 Uiso 1 1 calc R . . . .
H12B H 0.778997 0.530619 0.540266 0.071 Uiso 1 1 calc R . . . .
C13 C 0.85796(13) 0.4662(2) 0.60602(14) 0.0447(6) Uani 1 1 d . . . . .
C14 C 0.91202(14) 0.4445(2) 0.56037(14) 0.0506(7) Uani 1 1 d . . . . .
H14 H 0.899460 0.456263 0.516031 0.061 Uiso 1 1 calc R . . . .
C15 C 0.98498(14) 0.4057(2) 0.57801(13) 0.0481(6) Uani 1 1 d . . . . .
H15 H 1.020602 0.391184 0.545963 0.058 Uiso 1 1 calc R . . . .
C16 C 1.00390(13) 0.3888(2) 0.64377(13) 0.0430(6) Uani 1 1 d . . . . .
C17 C 0.95017(14) 0.4102(3) 0.68935(14) 0.0531(7) Uani 1 1 d . . . . .
H17 H 0.962419 0.398802 0.733781 0.064 Uiso 1 1 calc R . . . .
C18 C 0.87817(14) 0.4483(2) 0.67076(14) 0.0527(7) Uani 1 1 d . . . . .
H18 H 0.842500 0.462179 0.702854 0.063 Uiso 1 1 calc R . . . .
C19 C 0.36988(13) 0.37440(16) 0.65658(12) 0.0342(5) Uani 1 1 d . . . . .
C20 C 0.32373(15) 0.3812(2) 0.71695(13) 0.0447(6) Uani 1 1 d . . . . .
H20A H 0.291366 0.445029 0.714032 0.054 Uiso 1 1 calc R . . . .
H20B H 0.358753 0.389699 0.754948 0.054 Uiso 1 1 calc R . . . .
C21 C 0.27274(14) 0.2832(2) 0.72779(14) 0.0493(6) Uani 1 1 d . . . . .
H21A H 0.244044 0.294664 0.767351 0.059 Uiso 1 1 calc R . . . .
H21B H 0.235644 0.277305 0.691037 0.059 Uiso 1 1 calc R . . . .
C22 C 0.31623(13) 0.1786(2) 0.73452(12) 0.0418(6) Uani 1 1 d . . . . .
C23 C 0.37454(16) 0.1638(2) 0.78175(14) 0.0509(7) Uani 1 1 d . . . . .
H23 H 0.387539 0.220277 0.810256 0.061 Uiso 1 1 calc R . . . .
C24 C 0.41383(16) 0.0679(2) 0.78773(13) 0.0492(6) Uani 1 1 d . . . . .
H24 H 0.452886 0.060407 0.820040 0.059 Uiso 1 1 calc R . . . .
C25 C 0.39613(15) -0.0167(2) 0.74667(13) 0.0453(6) Uani 1 1 d . . . . .
C26 C 0.33760(17) -0.0041(2) 0.69981(14) 0.0580(8) Uani 1 1 d . . . . .
H26 H 0.323948 -0.061128 0.671963 0.070 Uiso 1 1 calc R . . . .
C27 C 0.29919(16) 0.0928(2) 0.69405(14) 0.0552(7) Uani 1 1 d . . . . .
H27 H 0.260321 0.100271 0.661574 0.066 Uiso 1 1 calc R . . . .
C28 C 0.54691(16) 0.1732(2) 0.63479(13) 0.0479(6) Uani 1 1 d . . . . .
H28 H 0.570485 0.236644 0.649573 0.057 Uiso 1 1 calc R . . . .
C29 C 0.57338(17) 0.0766(2) 0.66038(14) 0.0544(7) Uani 1 1 d . . . . .
H29 H 0.612913 0.074795 0.692595 0.065 Uiso 1 1 calc R . . . .
C30 C 0.54009(17) -0.0161(2) 0.63723(14) 0.0556(7) Uani 1 1 d . . . . .
H30 H 0.557731 -0.082870 0.652442 0.067 Uiso 1 1 calc R . . . .
C31 C 0.48061(16) -0.0102(2) 0.59150(14) 0.0498(6) Uani 1 1 d . . . . .
H31 H 0.457156 -0.073102 0.575683 0.060 Uiso 1 1 calc R . . . .
C32 C 0.45526(14) 0.08897(18) 0.56873(12) 0.0372(5) Uani 1 1 d . . . . .
C33 C 0.39112(13) 0.10005(19) 0.52030(12) 0.0381(5) Uani 1 1 d . . . . .
C34 C 0.34691(17) 0.0126(2) 0.49873(15) 0.0565(7) Uani 1 1 d . . . . .
H34 H 0.356288 -0.055660 0.516345 0.068 Uiso 1 1 calc R . . . .
C35 C 0.28966(17) 0.0270(2) 0.45162(17) 0.0648(9) Uani 1 1 d . . . . .
H35 H 0.259989 -0.031165 0.436666 0.078 Uiso 1 1 calc R . . . .
C36 C 0.27655(16) 0.1279(2) 0.42680(16) 0.0582(8) Uani 1 1 d . . . . .
H36 H 0.238562 0.139495 0.394038 0.070 Uiso 1 1 calc R . . . .
C37 C 0.32050(14) 0.2116(2) 0.45112(14) 0.0486(6) Uani 1 1 d . . . . .
H37 H 0.310733 0.280550 0.434636 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Sm1 3.9672(2) 3_666 ?
Sm1 O1 2.4810(17) . ?
Sm1 O2 2.3882(15) 3_666 ?
Sm1 O2 2.5737(15) . ?
Sm1 O4 2.3475(14) . ?
Sm1 O5 2.3679(14) 3_666 ?
Sm1 O7 2.5047(17) . ?
Sm1 O8 2.4857(16) . ?
Sm1 N1 2.5950(18) . ?
Sm1 N2 2.6114(18) . ?
Sm1 C1 2.903(2) . ?
Sm1 C19 2.876(2) . ?
O1 C1 1.237(3) . ?
O2 Sm1 2.3882(15) 3_666 ?
O2 C1 1.262(3) . ?
O3 C7 1.362(3) . ?
O4 C10 1.245(2) . ?
O5 Sm1 2.3679(14) 3_666 ?
O5 C10 1.256(2) . ?
O6 C16 1.356(3) . ?
O7 C19 1.252(3) . ?
O8 C19 1.264(3) . ?
O9 C25 1.359(3) . ?
N1 C28 1.325(3) . ?
N1 C32 1.341(3) . ?
N2 C33 1.339(3) . ?
N2 C37 1.333(3) . ?
N3 C38 1.337(4) . ?
N3 C42 1.333(4) . ?
C38 C39 1.346(5) . ?
C39 C40 1.366(5) . ?
C40 C41 1.369(5) . ?
C41 C42 1.371(4) . ?
C42 C43 1.478(4) . ?
C44 C43 1.365(4) . ?
C44 C47 1.372(4) . ?
C43 N4 1.328(4) . ?
N4 C45 1.338(5) . ?
C45 C46 1.356(5) . ?
C46 C47 1.354(5) . ?
C1 C2 1.496(3) . ?
C2 C3 1.475(4) . ?
C3 C4 1.508(4) . ?
C4 C5 1.370(4) . ?
C4 C9 1.377(4) . ?
C5 C6 1.365(4) . ?
C6 C7 1.360(5) . ?
C7 C8 1.376(4) . ?
C8 C9 1.373(4) . ?
C10 C11 1.504(3) . ?
C11 C12 1.482(3) . ?
C12 C13 1.507(3) . ?
C13 C14 1.368(4) . ?
C13 C18 1.366(4) . ?
C14 C15 1.387(3) . ?
C15 C16 1.379(4) . ?
C16 C17 1.362(4) . ?
C17 C18 1.374(3) . ?
C19 C20 1.490(3) . ?
C20 C21 1.521(3) . ?
C21 C22 1.502(4) . ?
C22 C23 1.380(3) . ?
C22 C27 1.369(4) . ?
C23 C24 1.372(4) . ?
C24 C25 1.367(4) . ?
C25 C26 1.374(3) . ?
C26 C27 1.375(4) . ?
C28 C29 1.376(3) . ?
C29 C30 1.362(4) . ?
C30 C31 1.364(4) . ?
C31 C32 1.379(3) . ?
C32 C33 1.463(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.365(4) . ?
C35 C36 1.362(4) . ?
C36 C37 1.368(3) . ?

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 Sm1 Sm1 85.91(4) . 3_666 ?
O1 Sm1 O2 50.76(5) . . ?
O1 Sm1 O7 143.63(6) . . ?
O1 Sm1 O8 141.70(6) . . ?
O1 Sm1 N1 75.01(6) . . ?
O1 Sm1 N2 69.58(6) . . ?
O1 Sm1 C1 25.02(5) . . ?
O1 Sm1 C19 152.31(6) . . ?
O2 Sm1 Sm1 35.34(3) . 3_666 ?
O2 Sm1 Sm1 38.56(4) 3_666 3_666 ?
O2 Sm1 O1 124.27(5) 3_666 . ?
O2 Sm1 O2 73.90(6) 3_666 . ?
O2 Sm1 O7 77.09(5) 3_666 . ?
O2 Sm1 O8 90.11(5) 3_666 . ?
O2 Sm1 N1 143.85(6) 3_666 . ?
O2 Sm1 N1 120.66(6) . . ?
O2 Sm1 N2 109.93(6) . . ?
O2 Sm1 N2 149.24(5) 3_666 . ?
O2 Sm1 C1 25.75(5) . . ?
O2 Sm1 C1 99.40(6) 3_666 . ?
O2 Sm1 C19 156.56(5) . . ?
O2 Sm1 C19 82.66(6) 3_666 . ?
O4 Sm1 Sm1 68.36(4) . 3_666 ?
O4 Sm1 O1 80.39(6) . . ?
O4 Sm1 O2 75.22(5) . 3_666 ?
O4 Sm1 O2 70.63(5) . . ?
O4 Sm1 O5 136.35(5) . 3_666 ?
O4 Sm1 O7 77.62(5) . . ?
O4 Sm1 O8 129.31(6) . . ?
O4 Sm1 N1 79.29(6) . . ?
O4 Sm1 N2 135.43(6) . . ?
O4 Sm1 C1 73.55(6) . . ?
O4 Sm1 C19 103.34(6) . . ?
O5 Sm1 Sm1 68.12(4) 3_666 3_666 ?
O5 Sm1 O1 93.26(6) 3_666 . ?
O5 Sm1 O2 72.16(5) 3_666 . ?
O5 Sm1 O2 73.22(5) 3_666 3_666 ?
O5 Sm1 O7 122.51(5) 3_666 . ?
O5 Sm1 O8 80.14(5) 3_666 . ?
O5 Sm1 N1 140.88(6) 3_666 . ?
O5 Sm1 N2 78.99(5) 3_666 . ?
O5 Sm1 C1 82.68(6) 3_666 . ?
O5 Sm1 C19 101.70(6) 3_666 . ?
O7 Sm1 Sm1 111.83(4) . 3_666 ?
O7 Sm1 O2 141.29(5) . . ?
O7 Sm1 N1 72.69(6) . . ?
O7 Sm1 N2 108.15(6) . . ?
O7 Sm1 C1 150.84(6) . . ?
O7 Sm1 C19 25.75(6) . . ?
O8 Sm1 Sm1 124.63(4) . 3_666 ?
O8 Sm1 O2 150.95(5) . . ?
O8 Sm1 O7 51.72(5) . . ?
O8 Sm1 N1 86.54(6) . . ?
O8 Sm1 N2 72.13(6) . . ?
O8 Sm1 C1 157.04(6) . . ?
O8 Sm1 C19 25.98(6) . . ?
N1 Sm1 Sm1 144.78(4) . 3_666 ?
N1 Sm1 N2 61.91(6) . . ?
N1 Sm1 C1 97.45(6) . . ?
N1 Sm1 C19 78.74(6) . . ?
N2 Sm1 Sm1 137.60(4) . 3_666 ?
N2 Sm1 C1 89.76(6) . . ?
N2 Sm1 C19 90.40(6) . . ?
C1 Sm1 Sm1 60.92(4) . 3_666 ?
C19 Sm1 Sm1 121.22(4) . 3_666 ?
C19 Sm1 C1 175.57(6) . . ?
C1 O1 Sm1 96.92(14) . . ?
Sm1 O2 Sm1 106.11(6) 3_666 . ?
C1 O2 Sm1 160.31(15) . 3_666 ?
C1 O2 Sm1 91.84(13) . . ?
C10 O4 Sm1 138.85(14) . . ?
C10 O5 Sm1 137.21(14) . 3_666 ?
C19 O7 Sm1 93.93(14) . . ?
C19 O8 Sm1 94.53(14) . . ?
C28 N1 Sm1 119.05(16) . . ?
C28 N1 C32 118.5(2) . . ?
C32 N1 Sm1 122.10(15) . . ?
C33 N2 Sm1 121.87(15) . . ?
C37 N2 Sm1 119.97(16) . . ?
C37 N2 C33 118.2(2) . . ?
C42 N3 C38 117.3(3) . . ?
N3 C38 C39 123.8(4) . . ?
C38 C39 C40 118.8(4) . . ?
C39 C40 C41 118.5(4) . . ?
C40 C41 C42 119.6(3) . . ?
N3 C42 C41 121.8(3) . . ?
N3 C42 C43 116.2(3) . . ?
C41 C42 C43 122.0(3) . . ?
C43 C44 C47 121.2(3) . . ?
C44 C43 C42 123.3(3) . . ?
N4 C43 C42 115.6(3) . . ?
N4 C43 C44 121.0(3) . . ?
C43 N4 C45 116.7(3) . . ?
N4 C45 C46 125.3(4) . . ?
C47 C46 C45 117.7(4) . . ?
C46 C47 C44 118.2(3) . . ?
O1 C1 Sm1 58.05(12) . . ?
O1 C1 O2 120.4(2) . . ?
O1 C1 C2 120.4(2) . . ?
O2 C1 Sm1 62.41(12) . . ?
O2 C1 C2 119.1(2) . . ?
C2 C1 Sm1 176.02(18) . . ?
C3 C2 C1 110.8(2) . . ?
C2 C3 C4 115.2(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C9 117.7(3) . . ?
C9 C4 C3 122.6(3) . . ?
C6 C5 C4 121.8(3) . . ?
C7 C6 C5 120.0(3) . . ?
O3 C7 C8 122.6(3) . . ?
C6 C7 O3 117.9(3) . . ?
C6 C7 C8 119.5(3) . . ?
C9 C8 C7 119.9(3) . . ?
C8 C9 C4 121.0(3) . . ?
O4 C10 O5 125.48(19) . . ?
O4 C10 C11 116.53(19) . . ?
O5 C10 C11 117.98(19) . . ?
C12 C11 C10 116.3(2) . . ?
C11 C12 C13 113.5(2) . . ?
C14 C13 C12 121.6(3) . . ?
C18 C13 C12 120.8(3) . . ?
C18 C13 C14 117.5(2) . . ?
C13 C14 C15 122.2(3) . . ?
C16 C15 C14 119.0(2) . . ?
O6 C16 C15 122.7(2) . . ?
O6 C16 C17 118.3(2) . . ?
C17 C16 C15 118.9(2) . . ?
C16 C17 C18 121.1(3) . . ?
C13 C18 C17 121.3(3) . . ?
O7 C19 Sm1 60.32(12) . . ?
O7 C19 O8 119.8(2) . . ?
O7 C19 C20 120.6(2) . . ?
O8 C19 Sm1 59.49(12) . . ?
O8 C19 C20 119.6(2) . . ?
C20 C19 Sm1 178.22(17) . . ?
C19 C20 C21 113.9(2) . . ?
C22 C21 C20 114.1(2) . . ?
C23 C22 C21 122.0(3) . . ?
C27 C22 C21 121.2(2) . . ?
C27 C22 C23 116.8(2) . . ?
C24 C23 C22 121.7(3) . . ?
C25 C24 C23 120.7(2) . . ?
O9 C25 C24 123.1(2) . . ?
O9 C25 C26 118.4(2) . . ?
C24 C25 C26 118.6(3) . . ?
C25 C26 C27 120.1(3) . . ?
C22 C27 C26 122.2(2) . . ?
N1 C28 C29 123.2(3) . . ?
C30 C29 C28 118.1(3) . . ?
C29 C30 C31 119.3(2) . . ?
C30 C31 C32 120.0(2) . . ?
N1 C32 C31 120.7(2) . . ?
N1 C32 C33 117.0(2) . . ?
C31 C32 C33 122.3(2) . . ?
N2 C33 C32 116.7(2) . . ?
N2 C33 C34 120.9(2) . . ?
C34 C33 C32 122.4(2) . . ?
C35 C34 C33 119.9(3) . . ?
C36 C35 C34 119.1(3) . . ?
C35 C36 C37 118.6(3) . . ?
N2 C37 C36 123.4(3) . . ?

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

data_ce_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1857284'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and  Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_vrf_PLAT420_ce                  
;
PROBLEM:  D-H Without Acceptor       O1W      --H1WB     .     Please Check 
RESPONSE: No hydrogen bond.
;



_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H70 Ce2 N4 O18, 4(H2 O), 2(C10 H8 N2)'
_chemical_formula_sum            'C94 H94 Ce2 N8 O22'
_chemical_formula_weight         1968.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.1988(12)
_cell_length_b                   12.2560(9)
_cell_length_c                   20.2497(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.0240(10)
_cell_angle_gamma                90
_cell_volume                     4265.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9672
_cell_measurement_theta_min      2.2009
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27955
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.814
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7037
_reflns_number_total             11466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.507
_refine_diff_density_min         -2.916
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         11466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C5(H5), C6(H6A), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17),
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.45565(2) 0.36542(2) 0.53908(2) 0.03101(10) Uani 1 1 d . . . . .
O1 O 0.5279(2) 0.2671(3) 0.4504(2) 0.0671(13) Uani 1 1 d . . . . .
O2 O 0.53665(17) 0.4402(2) 0.44249(18) 0.0405(8) Uani 1 1 d . . . . .
O3 O 0.9180(3) 0.3561(4) 0.2069(3) 0.0840(16) Uani 1 1 d . . . . .
H3 H 0.900582 0.344650 0.168247 0.126 Uiso 1 1 calc GR . . . .
O4 O 0.58551(16) 0.3980(3) 0.57887(18) 0.0418(8) Uani 1 1 d . . . . .
O5 O 0.63205(17) 0.5514(2) 0.54192(18) 0.0418(8) Uani 1 1 d . . . . .
O6 O 1.0740(2) 0.3500(3) 0.6657(2) 0.0603(11) Uani 1 1 d . . . . .
H6 H 1.103477 0.345259 0.633594 0.090 Uiso 1 1 calc GR . . . .
O7 O 0.43839(19) 0.3821(3) 0.66394(19) 0.0451(9) Uani 1 1 d . . . . .
O8 O 0.33366(19) 0.3566(3) 0.6042(2) 0.0493(10) Uani 1 1 d . . . . .
O9 O 0.4341(2) -0.1147(3) 0.7490(2) 0.0633(11) Uani 1 1 d . . . . .
H9 H 0.474021 -0.108194 0.773813 0.095 Uiso 1 1 calc GR . . . .
O1W O 0.8590(3) 0.3010(4) 0.0808(3) 0.0936(16) Uani 1 1 d . . . . .
H1WA H 0.868733 0.348626 0.052451 0.140 Uiso 1 1 d R . . . .
H1WB H 0.810723 0.292936 0.083461 0.140 Uiso 1 1 d R . . . .
O2W O 1.1750(2) 0.3506(4) 0.5671(3) 0.0671(12) Uani 1 1 d . . . . .
H2WA H 1.168930 0.286689 0.551485 0.101 Uiso 1 1 d G . . . .
H2WB H 1.218345 0.348234 0.588468 0.101 Uiso 1 1 d G . . . .
N1 N 0.4887(2) 0.1748(3) 0.5914(2) 0.0439(10) Uani 1 1 d . . . . .
N2 N 0.3769(2) 0.1927(3) 0.4973(2) 0.0418(10) Uani 1 1 d . . . . .
N3 N 0.8820(3) 0.4463(4) -0.0198(3) 0.0708(16) Uani 1 1 d . . . . .
C38 C 0.8709(4) 0.3918(6) -0.0754(4) 0.078(2) Uani 1 1 d . . . . .
H38 H 0.855298 0.319321 -0.072980 0.093 Uiso 1 1 calc R . . . .
C39 C 0.8807(4) 0.4350(7) -0.1353(4) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.870512 0.393955 -0.173218 0.101 Uiso 1 1 calc R . . . .
C40 C 0.9058(4) 0.5396(7) -0.1396(4) 0.086(2) Uani 1 1 d . . . . .
H40 H 0.915602 0.570783 -0.180346 0.103 Uiso 1 1 calc R . . . .
C41 C 0.9162(4) 0.5970(6) -0.0835(4) 0.0715(19) Uani 1 1 d . . . . .
H41 H 0.932352 0.669331 -0.085232 0.086 Uiso 1 1 calc R . . . .
C42 C 0.9032(3) 0.5497(5) -0.0239(4) 0.0587(16) Uani 1 1 d . . . . .
C44 C 0.9145(3) 0.5608(5) 0.0992(4) 0.0654(18) Uani 1 1 d . . . . .
H44 H 0.911305 0.485231 0.101842 0.078 Uiso 1 1 calc R . . . .
C43 C 0.9124(3) 0.6085(5) 0.0387(4) 0.0591(16) Uani 1 1 d . . . . .
N4 N 0.9159(4) 0.7156(5) 0.0335(3) 0.089(2) Uani 1 1 d . . . . .
C45 C 0.9248(6) 0.7695(6) 0.0908(5) 0.110(3) Uani 1 1 d . . . . .
H45 H 0.929723 0.844888 0.088153 0.132 Uiso 1 1 calc R . . . .
C46 C 0.9275(4) 0.7259(7) 0.1515(4) 0.081(2) Uani 1 1 d . . . . .
H46 H 0.933609 0.769173 0.189004 0.097 Uiso 1 1 calc R . . . .
C47 C 0.9211(4) 0.6189(6) 0.1557(4) 0.0670(18) Uani 1 1 d . . . . .
H47 H 0.921194 0.584387 0.196592 0.080 Uiso 1 1 calc R . . . .
C1 C 0.5536(3) 0.3472(4) 0.4226(3) 0.0404(12) Uani 1 1 d . . . . .
C2 C 0.6075(3) 0.3362(5) 0.3682(3) 0.0491(14) Uani 1 1 d . . . . .
H2A H 0.602757 0.399155 0.339326 0.059 Uiso 1 1 calc R . . . .
H2B H 0.594313 0.271649 0.342398 0.059 Uiso 1 1 calc R . . . .
C3 C 0.6886(3) 0.3273(6) 0.3947(4) 0.078(2) Uani 1 1 d . . . . .
H3A H 0.694922 0.258932 0.418440 0.094 Uiso 1 1 calc R . . . .
H3B H 0.699010 0.386278 0.425758 0.094 Uiso 1 1 calc R . . . .
C4 C 0.7466(3) 0.3323(5) 0.3401(4) 0.0596(16) Uani 1 1 d . . . . .
C5 C 0.8182(3) 0.3794(5) 0.3577(3) 0.0624(16) Uani 1 1 d . . . . .
H5 H 0.828174 0.405512 0.400318 0.075 Uiso 1 1 calc R . . . .
C6 C 0.8731(4) 0.3864(5) 0.3114(4) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.920708 0.418785 0.322286 0.087 Uiso 1 1 calc R . . . .
C7 C 0.8596(3) 0.3469(4) 0.2495(3) 0.0533(15) Uani 1 1 d . . . . .
C8 C 0.7903(4) 0.2989(5) 0.2335(3) 0.0640(17) Uani 1 1 d . . . . .
H8 H 0.780760 0.271800 0.191103 0.077 Uiso 1 1 calc R . . . .
C9 C 0.7351(3) 0.2907(5) 0.2792(3) 0.0584(16) Uani 1 1 d . . . . .
H9A H 0.688430 0.255681 0.268288 0.070 Uiso 1 1 calc R . . . .
C10 C 0.6391(2) 0.4630(4) 0.5698(3) 0.0387(11) Uani 1 1 d . . . . .
C11 C 0.7179(3) 0.4299(4) 0.5975(3) 0.0516(14) Uani 1 1 d . . . . .
H11A H 0.714126 0.417865 0.644635 0.062 Uiso 1 1 calc R . . . .
H11B H 0.732064 0.360902 0.577726 0.062 Uiso 1 1 calc R . . . .
C12 C 0.7805(3) 0.5085(5) 0.5870(3) 0.0603(16) Uani 1 1 d . . . . .
H12A H 0.770825 0.573765 0.612604 0.072 Uiso 1 1 calc R . . . .
H12B H 0.779644 0.529061 0.540750 0.072 Uiso 1 1 calc R . . . .
C13 C 0.8587(3) 0.4655(4) 0.6060(3) 0.0453(13) Uani 1 1 d . . . . .
C14 C 0.9130(3) 0.4446(5) 0.5607(3) 0.0561(15) Uani 1 1 d . . . . .
H14 H 0.900889 0.456405 0.516145 0.067 Uiso 1 1 calc R . . . .
C15 C 0.9860(3) 0.4060(5) 0.5796(3) 0.0518(14) Uani 1 1 d . . . . .
H15 H 1.022621 0.392529 0.547866 0.062 Uiso 1 1 calc R . . . .
C16 C 1.0045(3) 0.3876(4) 0.6445(3) 0.0443(13) Uani 1 1 d . . . . .
C17 C 0.9509(3) 0.4075(5) 0.6896(3) 0.0577(15) Uani 1 1 d . . . . .
H17 H 0.962480 0.394382 0.734117 0.069 Uiso 1 1 calc R . . . .
C18 C 0.8794(3) 0.4470(5) 0.6703(3) 0.0540(15) Uani 1 1 d . . . . .
H18 H 0.843606 0.461742 0.702455 0.065 Uiso 1 1 calc R . . . .
C19 C 0.3668(3) 0.3712(3) 0.6592(3) 0.0384(11) Uani 1 1 d . . . . .
C20 C 0.3203(3) 0.3760(4) 0.7192(3) 0.0508(14) Uani 1 1 d . . . . .
H20A H 0.287188 0.440007 0.716718 0.061 Uiso 1 1 calc R . . . .
H20B H 0.355347 0.384382 0.757517 0.061 Uiso 1 1 calc R . . . .
C21 C 0.2705(3) 0.2772(4) 0.7290(3) 0.0561(15) Uani 1 1 d . . . . .
H21A H 0.241240 0.287055 0.768640 0.067 Uiso 1 1 calc R . . . .
H21B H 0.233411 0.271106 0.691931 0.067 Uiso 1 1 calc R . . . .
C22 C 0.3153(3) 0.1745(4) 0.7349(3) 0.0464(13) Uani 1 1 d . . . . .
C23 C 0.3743(3) 0.1605(5) 0.7817(3) 0.0581(15) Uani 1 1 d . . . . .
H23 H 0.387031 0.217687 0.810251 0.070 Uiso 1 1 calc R . . . .
C24 C 0.4143(3) 0.0655(4) 0.7874(3) 0.0532(14) Uani 1 1 d . . . . .
H24 H 0.453900 0.057828 0.819521 0.064 Uiso 1 1 calc R . . . .
C25 C 0.3960(3) -0.0188(4) 0.7457(3) 0.0492(13) Uani 1 1 d . . . . .
C26 C 0.3372(3) -0.0071(5) 0.6993(3) 0.0648(17) Uani 1 1 d . . . . .
H26 H 0.324062 -0.064932 0.671376 0.078 Uiso 1 1 calc R . . . .
C27 C 0.2978(3) 0.0884(5) 0.6936(3) 0.0558(15) Uani 1 1 d . . . . .
H27 H 0.258394 0.095721 0.661303 0.067 Uiso 1 1 calc R . . . .
C28 C 0.5456(3) 0.1675(4) 0.6356(3) 0.0523(14) Uani 1 1 d . . . . .
H28 H 0.568910 0.231948 0.650329 0.063 Uiso 1 1 calc R . . . .
C29 C 0.5730(4) 0.0725(5) 0.6614(3) 0.0608(16) Uani 1 1 d . . . . .
H29 H 0.612638 0.071166 0.693805 0.073 Uiso 1 1 calc R . . . .
C30 C 0.5400(4) -0.0200(4) 0.6380(3) 0.0641(17) Uani 1 1 d . . . . .
H30 H 0.558077 -0.087457 0.652868 0.077 Uiso 1 1 calc R . . . .
C31 C 0.4813(3) -0.0145(4) 0.5933(3) 0.0554(15) Uani 1 1 d . . . . .
H31 H 0.457832 -0.078245 0.577626 0.066 Uiso 1 1 calc R . . . .
C32 C 0.4559(3) 0.0833(4) 0.5707(3) 0.0383(11) Uani 1 1 d . . . . .
C33 C 0.3915(3) 0.0939(4) 0.5206(3) 0.0402(11) Uani 1 1 d . . . . .
C34 C 0.3473(4) 0.0066(5) 0.4974(3) 0.0653(18) Uani 1 1 d . . . . .
H34 H 0.357294 -0.063052 0.513833 0.078 Uiso 1 1 calc R . . . .
C35 C 0.2907(4) 0.0215(5) 0.4520(4) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.260353 -0.037444 0.437929 0.089 Uiso 1 1 calc R . . . .
C36 C 0.2767(3) 0.1222(5) 0.4260(4) 0.0683(19) Uani 1 1 d . . . . .
H36 H 0.239233 0.134192 0.392530 0.082 Uiso 1 1 calc R . . . .
C37 C 0.3212(3) 0.2042(5) 0.4523(3) 0.0547(15) Uani 1 1 d . . . . .
H37 H 0.311180 0.274468 0.436890 0.066 Uiso 1 1 calc R . . . .


_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
Ce1 Ce1 3.9854(5) 3_666 ?
Ce1 O1 2.524(3) . ?
Ce1 O2 2.415(3) 3_666 ?
Ce1 O2 2.607(3) . ?
Ce1 O4 2.381(3) . ?
Ce1 O5 2.414(3) 3_666 ?
Ce1 O7 2.564(4) . ?
Ce1 O8 2.520(3) . ?
Ce1 N1 2.620(4) . ?
Ce1 N2 2.636(4) . ?
Ce1 C1 2.955(5) . ?
Ce1 C19 2.919(5) . ?
O1 C1 1.222(6) . ?
O2 Ce1 2.415(3) 3_666 ?
O2 C1 1.247(5) . ?
O3 C7 1.351(6) . ?
O4 C10 1.237(5) . ?
O5 Ce1 2.414(3) 3_666 ?
O5 C10 1.226(5) . ?
O6 C16 1.338(6) . ?
O7 C19 1.239(5) . ?
O8 C19 1.247(6) . ?
O9 C25 1.347(6) . ?
N1 C28 1.306(7) . ?
N1 C32 1.315(6) . ?
N2 C33 1.320(6) . ?
N2 C37 1.307(7) . ?
N3 C38 1.318(8) . ?
N3 C42 1.322(7) . ?
C38 C39 1.338(10) . ?
C39 C40 1.357(10) . ?
C40 C41 1.343(10) . ?
C41 C42 1.365(9) . ?
C42 C43 1.462(9) . ?
C44 C43 1.357(9) . ?
C44 C47 1.348(9) . ?
C43 N4 1.318(7) . ?
N4 C45 1.338(10) . ?
C45 C46 1.339(11) . ?
C46 C47 1.319(9) . ?
C1 C2 1.472(7) . ?
C2 C3 1.480(9) . ?
C3 C4 1.517(8) . ?
C4 C5 1.395(9) . ?
C4 C9 1.343(9) . ?
C5 C6 1.356(9) . ?
C6 C7 1.355(9) . ?
C7 C8 1.358(8) . ?
C8 C9 1.353(7) . ?
C10 C11 1.504(6) . ?
C11 C12 1.466(7) . ?
C12 C13 1.483(6) . ?
C13 C14 1.357(8) . ?
C13 C18 1.356(8) . ?
C14 C15 1.384(7) . ?
C15 C16 1.360(8) . ?
C16 C17 1.342(7) . ?
C17 C18 1.365(7) . ?
C19 C20 1.479(8) . ?
C20 C21 1.501(7) . ?
C21 C22 1.479(7) . ?
C22 C23 1.374(8) . ?
C22 C27 1.372(8) . ?
C23 C24 1.355(7) . ?
C24 C25 1.363(8) . ?
C25 C26 1.364(8) . ?
C26 C27 1.355(8) . ?
C28 C29 1.354(7) . ?
C29 C30 1.347(8) . ?
C30 C31 1.332(9) . ?
C31 C32 1.351(7) . ?
C32 C33 1.481(7) . ?
C33 C34 1.386(7) . ?
C34 C35 1.327(9) . ?
C35 C36 1.361(9) . ?
C36 C37 1.361(7) . ?

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 Ce1 Ce1 84.71(8) . 3_666 ?
O1 Ce1 O2 49.07(11) . . ?
O1 Ce1 O7 144.70(13) . . ?
O1 Ce1 N1 75.91(13) . . ?
O1 Ce1 N2 69.45(12) . . ?
O1 Ce1 C1 24.17(11) . . ?
O1 Ce1 C19 152.79(12) . . ?
O2 Ce1 Ce1 39.19(8) 3_666 3_666 ?
O2 Ce1 Ce1 35.82(7) . 3_666 ?
O2 Ce1 O1 123.72(11) 3_666 . ?
O2 Ce1 O2 75.02(12) 3_666 . ?
O2 Ce1 O7 77.08(11) 3_666 . ?
O2 Ce1 O8 90.21(10) 3_666 . ?
O2 Ce1 N1 143.89(13) 3_666 . ?
O2 Ce1 N1 120.18(11) . . ?
O2 Ce1 N2 150.08(12) 3_666 . ?
O2 Ce1 N2 108.89(12) . . ?
O2 Ce1 C1 24.91(11) . . ?
O2 Ce1 C1 99.70(12) 3_666 . ?
O2 Ce1 C19 157.81(11) . . ?
O2 Ce1 C19 82.80(11) 3_666 . ?
O4 Ce1 Ce1 68.16(8) . 3_666 ?
O4 Ce1 O1 80.87(13) . . ?
O4 Ce1 O2 74.73(11) . 3_666 ?
O4 Ce1 O2 71.06(11) . . ?
O4 Ce1 O5 135.67(11) . 3_666 ?
O4 Ce1 O7 78.04(11) . . ?
O4 Ce1 O8 128.21(13) . . ?
O4 Ce1 N1 79.94(12) . . ?
O4 Ce1 N2 135.09(11) . . ?
O4 Ce1 C1 74.25(13) . . ?
O4 Ce1 C19 103.07(13) . . ?
O5 Ce1 Ce1 67.65(7) 3_666 3_666 ?
O5 Ce1 O1 91.70(14) 3_666 . ?
O5 Ce1 O2 71.32(10) 3_666 . ?
O5 Ce1 O2 73.63(11) 3_666 3_666 ?
O5 Ce1 O7 123.01(11) 3_666 . ?
O5 Ce1 O8 82.06(12) 3_666 . ?
O5 Ce1 N1 140.57(12) 3_666 . ?
O5 Ce1 N2 79.60(12) 3_666 . ?
O5 Ce1 C1 81.36(13) 3_666 . ?
O5 Ce1 C19 102.89(13) 3_666 . ?
O7 Ce1 Ce1 112.63(7) . 3_666 ?
O7 Ce1 O2 142.67(11) . . ?
O7 Ce1 N1 72.77(12) . . ?
O7 Ce1 N2 107.71(12) . . ?
O7 Ce1 C1 151.91(13) . . ?
O7 Ce1 C19 25.05(12) . . ?
O8 Ce1 Ce1 125.51(8) . 3_666 ?
O8 Ce1 O1 142.31(12) . . ?
O8 Ce1 O2 152.20(11) . . ?
O8 Ce1 O7 50.20(12) . . ?
O8 Ce1 N1 85.57(12) . . ?
O8 Ce1 N2 72.87(12) . . ?
O8 Ce1 C1 157.40(14) . . ?
O8 Ce1 C19 25.15(12) . . ?
N1 Ce1 Ce1 144.92(9) . 3_666 ?
N1 Ce1 N2 60.97(13) . . ?
N1 Ce1 C1 97.67(13) . . ?
N1 Ce1 C19 78.30(13) . . ?
N2 Ce1 Ce1 137.47(10) . 3_666 ?
N2 Ce1 C1 89.09(13) . . ?
N2 Ce1 C19 90.49(13) . . ?
C1 Ce1 Ce1 60.58(9) . 3_666 ?
C19 Ce1 Ce1 121.99(8) . 3_666 ?
C19 Ce1 C1 175.59(13) . . ?
C1 O1 Ce1 98.1(3) . . ?
Ce1 O2 Ce1 104.98(12) 3_666 . ?
C1 O2 Ce1 93.3(3) . . ?
C1 O2 Ce1 160.0(3) . 3_666 ?
C10 O4 Ce1 138.8(3) . . ?
C10 O5 Ce1 137.3(3) . 3_666 ?
C19 O7 Ce1 93.7(3) . . ?
C19 O8 Ce1 95.7(3) . . ?
C28 N1 Ce1 119.0(3) . . ?
C28 N1 C32 117.5(4) . . ?
C32 N1 Ce1 123.2(3) . . ?
C33 N2 Ce1 122.2(3) . . ?
C37 N2 Ce1 119.5(3) . . ?
C37 N2 C33 118.3(4) . . ?
C38 N3 C42 117.6(7) . . ?
N3 C38 C39 123.7(7) . . ?
C38 C39 C40 118.9(8) . . ?
C41 C40 C39 118.2(8) . . ?
C40 C41 C42 120.3(7) . . ?
N3 C42 C41 121.2(7) . . ?
N3 C42 C43 116.1(6) . . ?
C41 C42 C43 122.7(6) . . ?
C47 C44 C43 122.5(6) . . ?
C44 C43 C42 124.7(6) . . ?
N4 C43 C42 115.2(6) . . ?
N4 C43 C44 120.1(7) . . ?
C43 N4 C45 115.2(7) . . ?
N4 C45 C46 126.7(7) . . ?
C47 C46 C45 117.1(7) . . ?
C46 C47 C44 118.3(7) . . ?
O1 C1 Ce1 57.8(3) . . ?
O1 C1 O2 119.5(5) . . ?
O1 C1 C2 121.3(4) . . ?
O2 C1 Ce1 61.8(2) . . ?
O2 C1 C2 119.1(4) . . ?
C2 C1 Ce1 175.5(4) . . ?
C1 C2 C3 110.2(5) . . ?
C2 C3 C4 111.6(6) . . ?
C5 C4 C3 115.4(6) . . ?
C9 C4 C3 125.1(6) . . ?
C9 C4 C5 119.5(5) . . ?
C6 C5 C4 118.6(7) . . ?
C5 C6 C7 121.1(6) . . ?
O3 C7 C6 117.0(6) . . ?
O3 C7 C8 123.3(6) . . ?
C6 C7 C8 119.7(5) . . ?
C9 C8 C7 120.0(6) . . ?
C4 C9 C8 121.0(6) . . ?
O4 C10 C11 115.9(4) . . ?
O5 C10 O4 125.2(4) . . ?
O5 C10 C11 118.9(4) . . ?
C12 C11 C10 115.1(4) . . ?
C11 C12 C13 113.1(4) . . ?
C14 C13 C12 122.1(6) . . ?
C18 C13 C12 120.9(5) . . ?
C18 C13 C14 117.0(5) . . ?
C13 C14 C15 121.1(6) . . ?
C16 C15 C14 120.2(5) . . ?
O6 C16 C15 122.8(5) . . ?
O6 C16 C17 118.2(5) . . ?
C17 C16 C15 119.0(5) . . ?
C16 C17 C18 120.2(6) . . ?
C13 C18 C17 122.6(5) . . ?
O7 C19 Ce1 61.2(3) . . ?
O7 C19 O8 120.4(5) . . ?
O7 C19 C20 119.8(5) . . ?
O8 C19 Ce1 59.2(3) . . ?
O8 C19 C20 119.8(4) . . ?
C20 C19 Ce1 178.5(4) . . ?
C19 C20 C21 113.8(5) . . ?
C22 C21 C20 113.5(4) . . ?
C23 C22 C21 122.1(5) . . ?
C27 C22 C21 120.2(5) . . ?
C27 C22 C23 117.7(5) . . ?
C24 C23 C22 121.7(6) . . ?
C23 C24 C25 119.5(5) . . ?
O9 C25 C24 122.0(5) . . ?
O9 C25 C26 118.3(5) . . ?
C24 C25 C26 119.8(5) . . ?
C27 C26 C25 120.4(6) . . ?
C26 C27 C22 120.9(5) . . ?
N1 C28 C29 124.4(6) . . ?
C30 C29 C28 116.9(6) . . ?
C31 C30 C29 119.8(5) . . ?
C30 C31 C32 120.2(5) . . ?
N1 C32 C31 121.3(5) . . ?
N1 C32 C33 116.4(4) . . ?
C31 C32 C33 122.3(5) . . ?
N2 C33 C32 117.0(4) . . ?
N2 C33 C34 119.5(5) . . ?
C34 C33 C32 123.6(5) . . ?
C35 C34 C33 120.6(6) . . ?
C34 C35 C36 120.6(6) . . ?
C35 C36 C37 115.4(6) . . ?
N2 C37 C36 125.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
