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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1949161'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang' 'Taiyuan Normal University'
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H90 N6 Nd4 O26, 2(C H4 O)'
_chemical_formula_sum            'C66 H98 N6 Nd4 O28'
_chemical_formula_weight         2000.46
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   47.810(3)
_cell_length_b                   47.810(3)
_cell_length_c                   9.5696(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18944(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.7360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9000
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            73132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6592
_reflns_number_total             8287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.070
_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)+(0.0521P)²+221.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1086
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 N2-H14
 2.2 with sigma of 0.02
 C32-H13
 1.927127 with sigma of 0.02
 Nd1-H13
 3.102604 with sigma of 0.02
 C31-H12
 1.941813 with sigma of 0.02
 Nd2-H12
 3.186771 with sigma of 0.02
 C30-H11
 1.935613 with sigma of 0.02
 Nd1-H11
 3.357953 with sigma of 0.02
 C29-H10
 1.908648 with sigma of 0.02
 Nd2-H10
 3.062567 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C4(H4), C11(H11A), C1(H1), C10(H10A), C2(H2), C3(H3), C9(H9)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C14(H14A,H14B,
 H14C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C32(H32A,
 H32B,H32C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
3.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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 0.45266(2) 0.48128(2) 0.50438(3) 0.01942(9) Uani 1 1 d D . . . .
Nd2 Nd 0.39751(2) 0.52256(2) 0.53156(3) 0.02451(9) Uani 1 1 d D . . . .
O2 O 0.49725(8) 0.47734(8) 0.5993(3) 0.0202(7) Uani 1 1 d . . . . .
O1 O 0.41275(8) 0.48557(8) 0.6425(3) 0.0234(8) Uani 1 1 d . . . . .
O3 O 0.54888(8) 0.47025(8) 0.5513(3) 0.0219(7) Uani 1 1 d . . . . .
O7 O 0.39659(9) 0.51746(9) 0.2771(4) 0.0297(9) Uani 1 1 d . . . . .
O13 O 0.43045(9) 0.48189(9) 0.2585(4) 0.0286(8) Uani 1 1 d D . . . .
H13 H 0.4227(12) 0.4950(9) 0.249(3) 0.043 Uiso 1 1 d DR . . . .
O9 O 0.38121(10) 0.55200(10) 0.6909(4) 0.0332(9) Uani 1 1 d . . . . .
O12 O 0.36266(9) 0.46183(10) 0.4502(4) 0.0328(9) Uani 1 1 d D . . . .
H12 H 0.3715(9) 0.4496(7) 0.457(5) 0.049 Uiso 1 1 d DR . . . .
O4 O 0.39840(9) 0.43223(9) 0.4710(4) 0.0274(8) Uani 1 1 d . . . . .
O11 O 0.48234(8) 0.52720(9) 0.7120(4) 0.0261(8) Uani 1 1 d D . . . .
H11 H 0.5005(7) 0.5453(6) 0.692(2) 0.039 Uiso 1 1 d DR . . . .
O10 O 0.44048(10) 0.55140(10) 0.7156(4) 0.0372(10) Uani 1 1 d D . . . .
H10 H 0.4543(9) 0.5446(8) 0.728(5) 0.056 Uiso 1 1 d DR . . . .
O5 O 0.45637(8) 0.43913(8) 0.3739(4) 0.0265(8) Uani 1 1 d . . . . .
O6 O 0.34713(10) 0.51584(11) 0.4504(4) 0.0374(10) Uani 1 1 d . . . . .
O8 O 0.41638(12) 0.57574(10) 0.4483(4) 0.0438(11) Uani 1 1 d . . . . .
O14 O 0.36686(16) 0.37455(16) 0.8530(8) 0.094(2) Uani 1 1 d . . . . .
H14 H 0.380755 0.394117 0.863697 0.141 Uiso 1 1 calc DGR . . . .
N2 N 0.40574(10) 0.44471(11) 0.7936(4) 0.0244(10) Uani 1 1 d D . . . .
N1 N 0.35952(11) 0.48341(12) 0.7333(4) 0.0296(10) Uani 1 1 d . . . . .
C13 C 0.49946(12) 0.45450(12) 0.6721(5) 0.0203(10) Uani 1 1 d . . . . .
C6 C 0.39685(13) 0.46403(13) 0.7385(5) 0.0259(12) Uani 1 1 d . . . . .
N3 N 0.43472(10) 0.44956(11) 0.7357(4) 0.0244(9) Uani 1 1 d . . . . .
C5 C 0.36635(12) 0.46180(13) 0.7899(5) 0.0262(12) Uani 1 1 d . . . . .
C30 C 0.48599(16) 0.52000(15) 0.8558(5) 0.0374(14) Uani 1 1 d D . . . .
H30A H 0.495784 0.506243 0.857873 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.464741 0.508717 0.900820 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.499898 0.540167 0.905860 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.45536(17) 0.58374(16) 0.7632(8) 0.0485(17) Uani 1 1 d D . . . .
H29A H 0.468470 0.598298 0.687892 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.469202 0.586431 0.843523 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.438708 0.588867 0.791053 0.073 Uiso 1 1 calc GR . . . .
C33 C 0.38242(19) 0.35713(19) 0.7964(9) 0.060(2) Uani 1 1 d . . . . .
H33A H 0.391303 0.365694 0.703767 0.089 Uiso 1 1 calc GR . . . .
H33B H 0.366444 0.334099 0.788788 0.089 Uiso 1 1 calc GR . . . .
H33C H 0.399886 0.359994 0.858994 0.089 Uiso 1 1 calc GR . . . .
C7 C 0.44736(13) 0.43545(12) 0.8054(5) 0.0254(12) Uani 1 1 d . . . . .
H7 H 0.436139 0.424131 0.887130 0.031 Uiso 1 1 calc R . . . .
C22 C 0.38477(17) 0.52722(17) 0.1850(6) 0.0426(16) Uani 1 1 d . . . . .
C14 C 0.35318(15) 0.37964(16) 0.4839(8) 0.0492(18) Uani 1 1 d . . . . .
H14A H 0.348409 0.383039 0.579985 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.348431 0.357307 0.473094 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.339819 0.383776 0.418887 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.40733(14) 0.39012(14) 0.4036(6) 0.0345(13) Uani 1 1 d . . . . .
H16 H 0.397589 0.367286 0.398392 0.041 Uiso 1 1 calc R . . . .
C23 C 0.39653(18) 0.52937(19) 0.0375(6) 0.0497(18) Uani 1 1 d . . . . .
H23A H 0.419308 0.546196 0.031747 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.383725 0.534745 -0.025360 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.394210 0.508562 0.010118 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.33898(16) 0.44879(16) 0.3397(7) 0.0437(16) Uani 1 1 d D . . . .
H31A H 0.349938 0.454819 0.248992 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.324326 0.457481 0.347550 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.326590 0.425198 0.347587 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.45571(17) 0.39221(16) 0.2936(7) 0.0464(17) Uani 1 1 d . . . . .
H18A H 0.460012 0.398731 0.195248 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.441705 0.368726 0.299360 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.476143 0.398578 0.341566 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.47648(12) 0.43498(12) 0.7731(5) 0.0227(11) Uani 1 1 d . . . . .
C4 C 0.34654(14) 0.43913(15) 0.8901(6) 0.0356(14) Uani 1 1 d . . . . .
H4 H 0.351653 0.423770 0.926854 0.043 Uiso 1 1 calc R . . . .
C12 C 0.52685(13) 0.45096(12) 0.6481(5) 0.0230(11) Uani 1 1 d . . . . .
C11 C 0.53072(13) 0.42858(13) 0.7267(5) 0.0255(11) Uani 1 1 d . . . . .
H11A H 0.548914 0.426010 0.710430 0.031 Uiso 1 1 calc R . . . .
C15 C 0.38840(14) 0.40245(13) 0.4528(5) 0.0287(12) Uani 1 1 d . . . . .
C1 C 0.33270(14) 0.48322(16) 0.7765(6) 0.0360(14) Uani 1 1 d . . . . .
H1 H 0.327595 0.498283 0.736285 0.043 Uiso 1 1 calc R . . . .
C10 C 0.50822(13) 0.40983(13) 0.8292(5) 0.0265(12) Uani 1 1 d . . . . .
H10A H 0.511346 0.394881 0.882759 0.032 Uiso 1 1 calc R . . . .
C2 C 0.31225(16) 0.46220(17) 0.8763(7) 0.0428(16) Uani 1 1 d . . . . .
H2 H 0.293652 0.462965 0.905408 0.051 Uiso 1 1 calc R . . . .
C32 C 0.41679(16) 0.45802(16) 0.1502(6) 0.0409(15) Uani 1 1 d D . . . .
H32A H 0.412519 0.467434 0.067660 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.396527 0.439621 0.183316 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.431987 0.450689 0.125705 0.061 Uiso 1 1 calc GR . . . .
C3 C 0.31949(15) 0.43981(17) 0.9335(7) 0.0427(16) Uani 1 1 d . . . . .
H3 H 0.305745 0.425012 1.002382 0.051 Uiso 1 1 calc R . . . .
C9 C 0.48166(12) 0.41305(12) 0.8524(5) 0.0233(11) Uani 1 1 d . . . . .
H9 H 0.466560 0.400382 0.922618 0.028 Uiso 1 1 calc R . . . .
C17 C 0.43939(14) 0.40835(14) 0.3613(6) 0.0311(12) Uani 1 1 d . . . . .
C19 C 0.31215(19) 0.5312(2) 0.3473(8) 0.063(2) Uani 1 1 d . . . . .
H19A H 0.292522 0.510877 0.324617 0.094 Uiso 1 1 calc GR . . . .
H19B H 0.314808 0.547901 0.280463 0.094 Uiso 1 1 calc GR . . . .
H19C H 0.310382 0.537944 0.442026 0.094 Uiso 1 1 calc GR . . . .
C24 C 0.4157(3) 0.6190(2) 0.3341(9) 0.083(3) Uani 1 1 d . . . . .
H24A H 0.439130 0.633539 0.331661 0.125 Uiso 1 1 calc GR . . . .
H24B H 0.404935 0.631759 0.346440 0.125 Uiso 1 1 calc GR . . . .
H24C H 0.408578 0.606988 0.246114 0.125 Uiso 1 1 calc GR . . . .
C27 C 0.3754(2) 0.57425(19) 0.6772(7) 0.0520(19) Uani 1 1 d . . . . .
C26 C 0.38784(19) 0.59712(19) 0.5626(8) 0.0564(19) Uani 1 1 d . . . . .
H26A H 0.368919 0.596375 0.516679 0.068 Uiso 1 1 calc R . . . .
H26B H 0.400459 0.618845 0.604832 0.068 Uiso 1 1 calc R . . . .
C20 C 0.34121(17) 0.52641(19) 0.3390(8) 0.0517(18) Uani 1 1 d . . . . .
C21 C 0.35815(18) 0.5322(2) 0.2103(7) 0.0536(19) Uani 1 1 d . . . . .
C25 C 0.4070(2) 0.59538(19) 0.4559(8) 0.0549(19) Uani 1 1 d . . . . .
C28 C 0.3597(2) 0.5822(2) 0.7898(9) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.336286 0.570071 0.776316 0.111 Uiso 1 1 calc GR . . . .
H28B H 0.367351 0.605374 0.788298 0.111 Uiso 1 1 calc GR . . . .
H28C H 0.365109 0.576332 0.880023 0.111 Uiso 1 1 calc GR . . . .


_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 3.9497(6) 10_666 ?
Nd1 Nd2 4.0148(5) . ?
Nd1 O2 2.410(3) . ?
Nd1 O2 2.428(3) 10_666 ?
Nd1 O1 2.413(3) . ?
Nd1 O3 2.414(4) 10_666 ?
Nd1 O13 2.588(3) . ?
Nd1 O4 2.500(4) . ?
Nd1 O11 2.769(4) . ?
Nd1 O5 2.451(4) . ?
Nd1 N3 2.576(4) . ?
Nd2 O1 2.465(4) . ?
Nd2 O3 2.537(3) 10_666 ?
Nd2 O7 2.446(3) . ?
Nd2 O9 2.452(4) . ?
Nd2 O12 2.641(4) . ?
Nd2 O10 2.528(4) . ?
Nd2 O6 2.394(4) . ?
Nd2 O8 2.370(4) . ?
Nd2 N1 2.670(5) . ?
O2 C13 1.343(6) . ?
O1 C6 1.304(6) . ?
O3 C12 1.359(6) . ?
O7 C22 1.256(7) . ?
O13 C32 1.434(7) . ?
O9 C27 1.233(8) . ?
O12 C31 1.443(6) . ?
O4 C15 1.267(7) . ?
O11 C30 1.450(6) . ?
O10 C29 1.415(8) . ?
O5 C17 1.282(7) . ?
O6 C20 1.270(8) . ?
O8 C25 1.230(9) . ?
O14 C33 1.469(10) . ?
N2 C6 1.306(7) . ?
N2 N3 1.400(6) . ?
N1 C5 1.344(7) . ?
N1 C1 1.343(7) . ?
C13 C8 1.410(7) . ?
C13 C12 1.421(7) . ?
C6 C5 1.491(7) . ?
N3 C7 1.293(7) . ?
C5 C4 1.401(8) . ?
C7 C8 1.437(8) . ?
C22 C23 1.503(8) . ?
C22 C21 1.427(10) . ?
C14 C15 1.509(8) . ?
C16 C15 1.386(8) . ?
C16 C17 1.392(8) . ?
C18 C17 1.492(9) . ?
C8 C9 1.413(7) . ?
C4 C3 1.374(8) . ?
C12 C11 1.394(7) . ?
C11 C10 1.400(7) . ?
C1 C2 1.377(9) . ?
C10 C9 1.371(8) . ?
C2 C3 1.391(9) . ?
C19 C20 1.519(10) . ?
C24 C25 1.530(10) . ?
C27 C26 1.450(10) . ?
C27 C28 1.466(10) . ?
C26 C25 1.401(11) . ?
C20 C21 1.424(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nd1 Nd1 Nd2 131.621(12) 10_666 . ?
O2 Nd1 Nd1 35.12(8) 10_666 10_666 ?
O2 Nd1 Nd1 35.43(8) . 10_666 ?
O2 Nd1 Nd2 146.94(8) . . ?
O2 Nd1 Nd2 104.40(8) 10_666 . ?
O2 Nd1 O2 70.55(13) . 10_666 ?
O2 Nd1 O1 124.63(11) . . ?
O2 Nd1 O3 127.66(11) . 10_666 ?
O2 Nd1 O13 136.69(12) . . ?
O2 Nd1 O13 82.08(12) 10_666 . ?
O2 Nd1 O4 148.25(11) 10_666 . ?
O2 Nd1 O4 121.23(12) . . ?
O2 Nd1 O11 75.03(11) 10_666 . ?
O2 Nd1 O11 70.66(11) . . ?
O2 Nd1 O5 90.82(12) 10_666 . ?
O2 Nd1 O5 72.37(12) . . ?
O2 Nd1 N3 71.16(12) . . ?
O2 Nd1 N3 137.16(12) 10_666 . ?
O1 Nd1 Nd1 138.51(8) . 10_666 ?
O1 Nd1 Nd2 35.02(8) . . ?
O1 Nd1 O2 130.88(12) . 10_666 ?
O1 Nd1 O3 68.57(12) . 10_666 ?
O1 Nd1 O13 98.68(12) . . ?
O1 Nd1 O4 69.87(12) . . ?
O1 Nd1 O11 69.70(11) . . ?
O1 Nd1 O5 137.24(12) . . ?
O1 Nd1 N3 62.26(13) . . ?
O3 Nd1 Nd1 97.96(8) 10_666 10_666 ?
O3 Nd1 Nd2 36.86(8) 10_666 . ?
O3 Nd1 O2 67.59(11) 10_666 10_666 ?
O3 Nd1 O13 65.09(12) 10_666 . ?
O3 Nd1 O4 110.91(12) 10_666 . ?
O3 Nd1 O11 69.33(11) 10_666 . ?
O3 Nd1 O5 136.55(11) 10_666 . ?
O3 Nd1 N3 126.44(13) 10_666 . ?
O13 Nd1 Nd1 111.06(9) . 10_666 ?
O13 Nd1 Nd2 71.30(9) . . ?
O13 Nd1 O11 133.96(12) . . ?
O4 Nd1 Nd1 147.05(9) . 10_666 ?
O4 Nd1 Nd2 80.84(9) . . ?
O4 Nd1 O13 69.83(12) . . ?
O4 Nd1 O11 135.69(11) . . ?
O4 Nd1 N3 70.95(12) . . ?
O11 Nd1 Nd1 68.84(7) . 10_666 ?
O11 Nd1 Nd2 76.46(8) . . ?
O5 Nd1 Nd1 79.87(8) . 10_666 ?
O5 Nd1 Nd2 140.57(8) . . ?
O5 Nd1 O13 75.22(12) . . ?
O5 Nd1 O4 68.37(12) . . ?
O5 Nd1 O11 142.97(12) . . ?
O5 Nd1 N3 95.35(13) . . ?
N3 Nd1 Nd1 104.70(10) . 10_666 ?
N3 Nd1 Nd2 97.27(10) . . ?
N3 Nd1 O13 140.39(13) . . ?
N3 Nd1 O11 74.81(12) . . ?
O1 Nd2 Nd1 34.17(8) . . ?
O1 Nd2 O3 65.84(11) . 10_666 ?
O1 Nd2 O12 65.71(12) . . ?
O1 Nd2 O10 68.90(13) . . ?
O1 Nd2 N1 61.78(13) . . ?
O3 Nd2 Nd1 34.81(8) 10_666 . ?
O3 Nd2 O12 95.51(12) 10_666 . ?
O3 Nd2 N1 127.45(13) 10_666 . ?
O7 Nd2 Nd1 82.53(9) . . ?
O7 Nd2 O1 110.76(12) . . ?
O7 Nd2 O3 70.65(12) . 10_666 ?
O7 Nd2 O9 132.97(13) . . ?
O7 Nd2 O12 68.09(13) . . ?
O7 Nd2 O10 135.84(13) . . ?
O7 Nd2 N1 132.70(13) . . ?
O9 Nd2 Nd1 142.92(9) . . ?
O9 Nd2 O1 115.90(12) . . ?
O9 Nd2 O3 134.94(12) . 10_666 ?
O9 Nd2 O12 127.42(13) . . ?
O9 Nd2 O10 70.02(13) . . ?
O9 Nd2 N1 69.66(14) . . ?
O12 Nd2 Nd1 69.45(8) . . ?
O12 Nd2 N1 66.96(13) . . ?
O10 Nd2 Nd1 76.05(9) . . ?
O10 Nd2 O3 69.74(12) . 10_666 ?
O10 Nd2 O12 134.35(13) . . ?
O10 Nd2 N1 87.76(14) . . ?
O6 Nd2 Nd1 140.97(11) . . ?
O6 Nd2 O1 132.99(13) . . ?
O6 Nd2 O3 142.85(12) . 10_666 ?
O6 Nd2 O7 72.35(13) . . ?
O6 Nd2 O9 72.05(14) . . ?
O6 Nd2 O12 73.58(14) . . ?
O6 Nd2 O10 141.97(14) . . ?
O6 Nd2 N1 81.63(14) . . ?
O8 Nd2 Nd1 120.94(11) . . ?
O8 Nd2 O1 145.47(15) . . ?
O8 Nd2 O3 86.14(14) . 10_666 ?
O8 Nd2 O7 75.55(14) . . ?
O8 Nd2 O9 69.70(14) . . ?
O8 Nd2 O12 140.59(14) . . ?
O8 Nd2 O10 83.08(16) . . ?
O8 Nd2 O6 81.54(16) . . ?
O8 Nd2 N1 139.06(15) . . ?
N1 Nd2 Nd1 94.94(11) . . ?
Nd1 O2 Nd1 109.45(13) . 10_666 ?
C13 O2 Nd1 133.7(3) . . ?
C13 O2 Nd1 115.3(3) . 10_666 ?
Nd1 O1 Nd2 110.80(13) . . ?
C6 O1 Nd1 119.5(3) . . ?
C6 O1 Nd2 127.3(3) . . ?
Nd1 O3 Nd2 108.33(12) 10_666 10_666 ?
C12 O3 Nd1 114.6(3) . 10_666 ?
C12 O3 Nd2 133.9(3) . 10_666 ?
C22 O7 Nd2 130.6(4) . . ?
C32 O13 Nd1 132.4(4) . . ?
C27 O9 Nd2 134.6(4) . . ?
C31 O12 Nd2 128.2(4) . . ?
C15 O4 Nd1 134.7(4) . . ?
C30 O11 Nd1 124.6(3) . . ?
C29 O10 Nd2 130.3(4) . . ?
C17 O5 Nd1 136.6(4) . . ?
C20 O6 Nd2 128.9(4) . . ?
C25 O8 Nd2 135.3(5) . . ?
C6 N2 N3 111.6(4) . . ?
C5 N1 Nd2 119.3(3) . . ?
C1 N1 Nd2 122.7(4) . . ?
C1 N1 C5 118.0(5) . . ?
O2 C13 C8 122.8(5) . . ?
O2 C13 C12 117.7(4) . . ?
C8 C13 C12 119.4(5) . . ?
O1 C6 N2 125.2(5) . . ?
O1 C6 C5 116.9(5) . . ?
N2 C6 C5 117.9(5) . . ?
N2 N3 Nd1 116.6(3) . . ?
C7 N3 Nd1 130.2(3) . . ?
C7 N3 N2 113.0(4) . . ?
N1 C5 C6 114.6(5) . . ?
N1 C5 C4 122.7(5) . . ?
C4 C5 C6 122.7(5) . . ?
N3 C7 C8 127.3(5) . . ?
O7 C22 C23 117.5(6) . . ?
O7 C22 C21 123.1(6) . . ?
C21 C22 C23 118.8(6) . . ?
C15 C16 C17 125.5(5) . . ?
C13 C8 C7 125.3(5) . . ?
C13 C8 C9 119.5(5) . . ?
C9 C8 C7 115.3(4) . . ?
C3 C4 C5 117.9(6) . . ?
O3 C12 C13 118.5(4) . . ?
O3 C12 C11 122.2(5) . . ?
C11 C12 C13 119.3(5) . . ?
C12 C11 C10 121.0(5) . . ?
O4 C15 C14 116.3(5) . . ?
O4 C15 C16 124.4(5) . . ?
C16 C15 C14 119.3(5) . . ?
N1 C1 C2 123.1(6) . . ?
C9 C10 C11 120.0(5) . . ?
C1 C2 C3 118.4(6) . . ?
C4 C3 C2 119.9(6) . . ?
C10 C9 C8 120.8(5) . . ?
O5 C17 C16 123.9(5) . . ?
O5 C17 C18 116.1(5) . . ?
C16 C17 C18 120.0(5) . . ?
O9 C27 C26 123.2(6) . . ?
O9 C27 C28 120.6(7) . . ?
C26 C27 C28 115.5(7) . . ?
C25 C26 C27 122.7(7) . . ?
O6 C20 C19 114.8(6) . . ?
O6 C20 C21 125.8(7) . . ?
C21 C20 C19 119.4(7) . . ?
C20 C21 C22 125.7(6) . . ?
O8 C25 C24 116.8(7) . . ?
O8 C25 C26 126.0(7) . . ?
C26 C25 C24 117.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O2 C13 C8 -36.0(7) . . . . ?
Nd1 O2 C13 C8 159.7(4) 10_666 . . . ?
Nd1 O2 C13 C12 146.1(3) . . . . ?
Nd1 O2 C13 C12 -18.1(5) 10_666 . . . ?
Nd1 O1 C6 N2 18.8(7) . . . . ?
Nd1 O1 C6 C5 -162.1(3) . . . . ?
Nd1 O3 C12 C13 20.2(5) 10_666 . . . ?
Nd1 O3 C12 C11 -158.0(4) 10_666 . . . ?
Nd1 O4 C15 C14 160.6(4) . . . . ?
Nd1 O4 C15 C16 -21.2(8) . . . . ?
Nd1 O5 C17 C16 15.6(9) . . . . ?
Nd1 O5 C17 C18 -165.9(4) . . . . ?
Nd1 N3 C7 C8 2.8(8) . . . . ?
Nd2 O1 C6 N2 179.4(4) . . . . ?
Nd2 O1 C6 C5 -1.5(6) . . . . ?
Nd2 O3 C12 C13 177.2(3) 10_666 . . . ?
Nd2 O3 C12 C11 -1.1(7) 10_666 . . . ?
Nd2 O7 C22 C23 161.8(4) . . . . ?
Nd2 O7 C22 C21 -26.6(10) . . . . ?
Nd2 O9 C27 C26 -22.6(12) . . . . ?
Nd2 O9 C27 C28 167.4(6) . . . . ?
Nd2 O6 C20 C19 -153.8(5) . . . . ?
Nd2 O6 C20 C21 29.6(11) . . . . ?
Nd2 O8 C25 C24 -150.3(6) . . . . ?
Nd2 O8 C25 C26 26.7(13) . . . . ?
Nd2 N1 C5 C6 4.4(6) . . . . ?
Nd2 N1 C5 C4 -176.0(4) . . . . ?
Nd2 N1 C1 C2 177.2(5) . . . . ?
O2 C13 C8 C7 3.8(8) . . . . ?
O2 C13 C8 C9 -175.5(4) . . . . ?
O2 C13 C12 O3 -1.4(6) . . . . ?
O2 C13 C12 C11 176.9(4) . . . . ?
O1 C6 C5 N1 -2.2(7) . . . . ?
O1 C6 C5 C4 178.3(5) . . . . ?
O3 C12 C11 C10 177.7(5) . . . . ?
O7 C22 C21 C20 -1.2(12) . . . . ?
O9 C27 C26 C25 1.3(13) . . . . ?
O6 C20 C21 C22 -0.4(13) . . . . ?
N2 C6 C5 N1 177.0(5) . . . . ?
N2 C6 C5 C4 -2.6(8) . . . . ?
N2 N3 C7 C8 178.5(5) . . . . ?
N1 C5 C4 C3 -1.5(9) . . . . ?
N1 C1 C2 C3 -1.0(10) . . . . ?
C13 C8 C9 C10 -2.0(7) . . . . ?
C13 C12 C11 C10 -0.5(7) . . . . ?
C6 N2 N3 Nd1 -16.1(5) . . . . ?
C6 N2 N3 C7 167.6(5) . . . . ?
C6 C5 C4 C3 178.0(5) . . . . ?
N3 N2 C6 O1 -0.7(7) . . . . ?
N3 N2 C6 C5 -179.8(4) . . . . ?
N3 C7 C8 C13 11.5(9) . . . . ?
N3 C7 C8 C9 -169.1(5) . . . . ?
C5 N1 C1 C2 0.6(9) . . . . ?
C5 C4 C3 C2 1.1(10) . . . . ?
C7 C8 C9 C10 178.5(5) . . . . ?
C23 C22 C21 C20 170.3(7) . . . . ?
C8 C13 C12 O3 -179.3(4) . . . . ?
C8 C13 C12 C11 -1.0(7) . . . . ?
C12 C13 C8 C7 -178.4(5) . . . . ?
C12 C13 C8 C9 2.3(7) . . . . ?
C12 C11 C10 C9 0.8(8) . . . . ?
C11 C10 C9 C8 0.5(8) . . . . ?
C15 C16 C17 O5 6.2(10) . . . . ?
C15 C16 C17 C18 -172.2(6) . . . . ?
C1 N1 C5 C6 -178.9(5) . . . . ?
C1 N1 C5 C4 0.7(8) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C17 C16 C15 O4 -3.0(10) . . . . ?
C17 C16 C15 C14 175.1(6) . . . . ?
C19 C20 C21 C22 -176.8(8) . . . . ?
C27 C26 C25 O8 -2.7(14) . . . . ?
C27 C26 C25 C24 174.3(8) . . . . ?
C28 C27 C26 C25 171.7(8) . . . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1949166'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 Dy4 N6 O24, 2(C H4 O)'
_chemical_formula_sum            'C64 H90 Dy4 N6 O26'
_chemical_formula_weight         2009.41
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8441(11)
_cell_length_b                   15.0331(10)
_cell_length_c                   17.0783(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.366(2)
_cell_angle_gamma                90
_cell_volume                     3760.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.9184.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50379
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5427
_reflns_number_total             7707
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.164
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.089
_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)+(0.0620P)²+10.3780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H
 0.85 with sigma of 0.01
 O11-HA
 0.85 with sigma of 0.01
 O12-HB
 0.85 with sigma of 0.01
 H13-H32B
 2.2 with sigma of 0.02
 H13-O7
 1.9 with sigma of 0.02
 H13-H32C
 2.2 with sigma of 0.02
 C29-H
 1.911813 with sigma of 0.02
 Dy2-H
 2.962091 with sigma of 0.02
 C30-HA
 1.902807 with sigma of 0.02
 Dy1-HA
 3.083618 with sigma of 0.02
 C31-HB
 1.887822 with sigma of 0.02
 Dy1-HB
 3.072461 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C4(HX), C12(H1AA), C11(H2AA), C2(H6AA), C13(H7AA), C21(H8AA), C16(H9AA),
 C10(H0BA), C7(H1BA), C3(H2BA), C26(H3BA)
4.b Idealised Me refined as rotating group:
 C18(HC,HD,HE), C14(HF,HG,HH), C23(HI,HJ,HK), C24(HL,HM,HN), C28(HO,HP,HQ),
 C31(HR,HS,HT), C30(HU,HV,HW), C19(HY,HZ,H0AA), C29(H3AA,H4AA,H5AA), C32(H32A,
 H32B,H32C)
4.c Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.04701(2) 0.39088(2) 0.05003(2) 0.03197(12) Uani 1 1 d D . . . .
Dy2 Dy 0.00507(2) 0.28443(3) 0.24978(2) 0.03337(12) Uani 1 1 d D . . . .
O3 O -0.0081(3) 0.2668(3) 0.1131(3) 0.0331(12) Uani 1 1 d . . . . .
O1 O -0.0445(4) 0.5835(3) -0.1870(3) 0.0350(12) Uani 1 1 d . . . . .
O7 O 0.1272(4) 0.3276(4) 0.3506(3) 0.0374(12) Uani 1 1 d D . . . .
O8 O -0.1516(3) 0.2659(4) 0.2115(3) 0.0393(13) Uani 1 1 d . . . . .
O4 O 0.1482(3) 0.4082(4) -0.0431(3) 0.0373(13) Uani 1 1 d . . . . .
O10 O 0.1484(3) 0.2255(4) 0.2182(3) 0.0438(14) Uani 1 1 d D . . . .
H H 0.159(3) 0.232(6) 0.1710(15) 0.066 Uiso 1 1 d DR . . . .
O9 O -0.0637(4) 0.3808(4) 0.3248(3) 0.0420(14) Uani 1 1 d . . . . .
O6 O -0.0040(4) 0.1956(4) 0.3579(3) 0.0465(15) Uani 1 1 d . . . . .
O11 O 0.2028(4) 0.4445(4) 0.1233(3) 0.0461(15) Uani 1 1 d D . . . .
HA H 0.2077(15) 0.452(5) 0.1737(10) 0.069 Uiso 1 1 d DR . . . .
O5 O 0.1567(3) 0.2696(4) 0.0633(3) 0.0384(13) Uani 1 1 d . . . . .
O2 O -0.0286(3) 0.4575(3) -0.0709(3) 0.0320(11) Uani 1 1 d . . . . .
O12 O -0.1169(3) 0.4154(4) 0.0637(3) 0.0377(13) Uani 1 1 d D . . . .
HB H -0.1353(14) 0.4683(15) 0.073(4) 0.057 Uiso 1 1 d DR . . . .
N1 N -0.0232(4) 0.2705(4) -0.0383(4) 0.0344(15) Uani 1 1 d . . . . .
N3 N -0.0254(4) 0.1213(4) 0.1980(4) 0.0338(15) Uani 1 1 d . . . . .
N2 N -0.0377(4) 0.1863(4) -0.0042(4) 0.0361(15) Uani 1 1 d . . . . .
C18 C 0.2358(6) 0.1411(7) 0.0362(6) 0.058(3) Uani 1 1 d . . . . .
HC H 0.283298 0.145680 0.081449 0.087 Uiso 1 1 calc GR . . . .
HD H 0.260220 0.115374 -0.007388 0.087 Uiso 1 1 calc GR . . . .
HE H 0.187641 0.104073 0.049076 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.2214(7) 0.3926(8) -0.1552(5) 0.065(3) Uani 1 1 d . . . . .
HF H 0.168302 0.402654 -0.194461 0.097 Uiso 1 1 calc GR . . . .
HG H 0.261151 0.351212 -0.175383 0.097 Uiso 1 1 calc GR . . . .
HH H 0.252910 0.447834 -0.142749 0.097 Uiso 1 1 calc GR . . . .
C8 C -0.0275(5) 0.1933(5) 0.0726(4) 0.0299(16) Uani 1 1 d . . . . .
C23 C 0.2174(6) 0.3707(5) 0.4720(5) 0.043(2) Uani 1 1 d . . . . .
HI H 0.273803 0.346685 0.460603 0.064 Uiso 1 1 calc GR . . . .
HJ H 0.216062 0.366098 0.527814 0.064 Uiso 1 1 calc GR . . . .
HK H 0.212635 0.432115 0.456333 0.064 Uiso 1 1 calc GR . . . .
C9 C -0.0390(5) 0.1119(5) 0.1191(5) 0.0327(17) Uani 1 1 d . . . . .
C24 C -0.3126(6) 0.2742(7) 0.1817(6) 0.056(3) Uani 1 1 d . . . . .
HL H -0.335853 0.315741 0.140717 0.085 Uiso 1 1 calc GR . . . .
HM H -0.354761 0.269160 0.218552 0.085 Uiso 1 1 calc GR . . . .
HN H -0.304906 0.217090 0.158543 0.085 Uiso 1 1 calc GR . . . .
C28 C -0.1497(7) 0.4925(6) 0.3750(6) 0.058(3) Uani 1 1 d . . . . .
HO H -0.119149 0.479309 0.427674 0.086 Uiso 1 1 calc GR . . . .
HP H -0.212900 0.504758 0.376203 0.086 Uiso 1 1 calc GR . . . .
HQ H -0.121820 0.543457 0.354962 0.086 Uiso 1 1 calc GR . . . .
C5 C -0.0367(5) 0.3399(5) -0.1686(4) 0.0330(17) Uani 1 1 d . . . . .
C31 C -0.1943(6) 0.3713(6) 0.0206(6) 0.052(2) Uani 1 1 d D . . . .
HR H -0.197886 0.383453 -0.035025 0.077 Uiso 1 1 calc GR . . . .
HS H -0.248695 0.392416 0.038195 0.077 Uiso 1 1 calc GR . . . .
HT H -0.188547 0.308395 0.029516 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.0189(6) 0.2066(6) 0.4326(5) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.1382(5) 0.3192(5) 0.4264(4) 0.0339(17) Uani 1 1 d . . . . .
C30 C 0.2936(6) 0.4331(7) 0.1060(5) 0.054(2) Uani 1 1 d D . . . .
HU H 0.296674 0.456195 0.054119 0.080 Uiso 1 1 calc GR . . . .
HV H 0.308769 0.370973 0.107705 0.080 Uiso 1 1 calc GR . . . .
HW H 0.336109 0.464499 0.144720 0.080 Uiso 1 1 calc GR . . . .
C4 C -0.0420(5) 0.3167(6) -0.2500(5) 0.0383(19) Uani 1 1 d . . . . .
HX H -0.041295 0.257055 -0.264332 0.046 Uiso 1 1 calc R . . . .
C19 C -0.0302(7) 0.1499(8) 0.4841(7) 0.074(3) Uani 1 1 d . . . . .
HY H -0.094773 0.153308 0.465785 0.111 Uiso 1 1 calc GR . . . .
HZ H -0.016898 0.170602 0.537907 0.111 Uiso 1 1 calc GR . . . .
H0AA H -0.010404 0.089288 0.481626 0.111 Uiso 1 1 calc GR . . . .
C12 C -0.0525(5) -0.0347(5) 0.2089(5) 0.041(2) Uani 1 1 d . . . . .
H1AA H -0.056158 -0.083763 0.241392 0.049 Uiso 1 1 calc R . . . .
C1 C -0.0430(5) 0.4964(6) -0.2073(4) 0.0361(19) Uani 1 1 d . . . . .
C15 C 0.1924(5) 0.3547(6) -0.0804(5) 0.042(2) Uani 1 1 d . . . . .
C11 C -0.0671(5) -0.0443(6) 0.1279(5) 0.041(2) Uani 1 1 d . . . . .
H2AA H -0.080363 -0.099648 0.104560 0.050 Uiso 1 1 calc R . . . .
C29 C 0.2280(7) 0.1897(8) 0.2673(6) 0.071(3) Uani 1 1 d D . . . .
H3AA H 0.250857 0.140402 0.240682 0.106 Uiso 1 1 calc GR . . . .
H4AA H 0.212088 0.169885 0.316727 0.106 Uiso 1 1 calc GR . . . .
H5AA H 0.274098 0.234893 0.277295 0.106 Uiso 1 1 calc GR . . . .
C2 C -0.0508(5) 0.4699(6) -0.2867(5) 0.042(2) Uani 1 1 d . . . . .
H6AA H -0.057857 0.512775 -0.326408 0.050 Uiso 1 1 calc R . . . .
C13 C -0.0323(6) 0.0479(6) 0.2418(6) 0.047(2) Uani 1 1 d . . . . .
H7AA H -0.023070 0.053355 0.296779 0.057 Uiso 1 1 calc R . . . .
C21 C 0.0852(6) 0.2666(6) 0.4667(5) 0.044(2) Uani 1 1 d . . . . .
H8AA H 0.094705 0.271504 0.521699 0.052 Uiso 1 1 calc R . . . .
C16 C 0.2145(6) 0.2683(6) -0.0575(5) 0.046(2) Uani 1 1 d . . . . .
H9AA H 0.241403 0.232692 -0.091726 0.055 Uiso 1 1 calc R . . . .
C10 C -0.0615(5) 0.0299(6) 0.0822(5) 0.041(2) Uani 1 1 d . . . . .
H0BA H -0.072628 0.025867 0.027115 0.049 Uiso 1 1 calc R . . . .
C17 C 0.1991(5) 0.2316(6) 0.0134(5) 0.041(2) Uani 1 1 d . . . . .
C7 C -0.0393(5) 0.2674(5) -0.1149(4) 0.0348(18) Uani 1 1 d . . . . .
H1BA H -0.054309 0.211953 -0.137601 0.042 Uiso 1 1 calc R . . . .
C3 C -0.0483(5) 0.3806(6) -0.3071(5) 0.041(2) Uani 1 1 d . . . . .
H2BA H -0.050831 0.364378 -0.359985 0.049 Uiso 1 1 calc R . . . .
C26 C -0.2212(6) 0.3813(6) 0.2737(5) 0.047(2) Uani 1 1 d . . . . .
H3BA H -0.275963 0.410930 0.274582 0.056 Uiso 1 1 calc R . . . .
C6 C -0.0347(5) 0.4301(5) -0.1463(4) 0.0316(17) Uani 1 1 d . . . . .
C25 C -0.2212(5) 0.3067(6) 0.2250(5) 0.0403(19) Uani 1 1 d . . . . .
C27 C -0.1421(6) 0.4133(6) 0.3214(5) 0.045(2) Uani 1 1 d . . . . .
O13 O 0.2551(6) 0.4150(8) 0.2806(4) 0.120(4) Uani 1 1 d . U . . .
H13 H 0.220881 0.396854 0.310245 0.180 Uiso 1 1 calc DGR . . . .
C32 C 0.3160(8) 0.4670(8) 0.3196(6) 0.084(4) Uani 1 1 d . . . . .
H32A H 0.357198 0.486706 0.285358 0.126 Uiso 1 1 calc GR . . . .
H32B H 0.349420 0.435264 0.363825 0.126 Uiso 1 1 calc DGR . . . .
H32C H 0.286440 0.517533 0.338653 0.126 Uiso 1 1 calc DGR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8543(8) 3_565 ?
Dy1 Dy2 3.9086(6) . ?
Dy1 O3 2.366(5) . ?
Dy1 O1 2.376(5) 3_565 ?
Dy1 O4 2.373(5) . ?
Dy1 O11 2.574(5) . ?
Dy1 O5 2.430(5) . ?
Dy1 O2 2.330(5) 3_565 ?
Dy1 O2 2.403(5) . ?
Dy1 O12 2.509(5) . ?
Dy1 N1 2.475(6) . ?
Dy2 O3 2.325(5) . ?
Dy2 O1 2.375(5) 3_565 ?
Dy2 O7 2.379(5) . ?
Dy2 O8 2.328(5) . ?
Dy2 O10 2.445(5) . ?
Dy2 O9 2.283(5) . ?
Dy2 O6 2.301(6) . ?
Dy2 N3 2.622(6) . ?
O3 C8 1.310(8) . ?
O1 C1 1.356(9) . ?
O7 C22 1.284(9) . ?
O8 C25 1.255(9) . ?
O4 C15 1.273(9) . ?
O10 C29 1.436(10) . ?
O9 C27 1.254(10) . ?
O6 C20 1.276(10) . ?
O11 C30 1.436(10) . ?
O5 C17 1.274(9) . ?
O2 C6 1.340(8) . ?
O12 C31 1.424(9) . ?
N1 N2 1.425(9) . ?
N1 C7 1.292(9) . ?
N3 C9 1.337(10) . ?
N3 C13 1.345(11) . ?
N2 C8 1.301(9) . ?
C18 C17 1.493(13) . ?
C14 C15 1.523(12) . ?
C8 C9 1.485(11) . ?
C23 C22 1.514(10) . ?
C9 C10 1.399(10) . ?
C24 C25 1.516(11) . ?
C28 C27 1.516(11) . ?
C5 C4 1.422(10) . ?
C5 C7 1.429(11) . ?
C5 C6 1.408(10) . ?
C20 C19 1.497(12) . ?
C20 C21 1.391(11) . ?
C22 C21 1.376(11) . ?
C4 C3 1.362(12) . ?
C12 C11 1.373(12) . ?
C12 C13 1.376(11) . ?
C1 C2 1.399(10) . ?
C1 C6 1.433(11) . ?
C15 C16 1.380(13) . ?
C11 C10 1.372(12) . ?
C2 C3 1.389(11) . ?
C16 C17 1.384(12) . ?
C26 C25 1.395(11) . ?
C26 C27 1.401(12) . ?
O13 C32 1.295(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 Dy1 Dy2 129.634(15) 3_565 . ?
O3 Dy1 Dy1 138.26(12) . 3_565 ?
O3 Dy1 Dy2 33.25(11) . . ?
O3 Dy1 O1 67.53(16) . 3_565 ?
O3 Dy1 O4 134.04(18) . . ?
O3 Dy1 O11 112.06(18) . . ?
O3 Dy1 O5 69.03(18) . . ?
O3 Dy1 O2 124.90(16) . . ?
O3 Dy1 O12 70.21(18) . . ?
O3 Dy1 N1 63.81(19) . . ?
O1 Dy1 Dy1 103.64(14) 3_565 3_565 ?
O1 Dy1 Dy2 34.64(12) 3_565 . ?
O1 Dy1 O11 68.13(17) 3_565 . ?
O1 Dy1 O5 98.47(18) 3_565 . ?
O1 Dy1 O2 134.30(18) 3_565 . ?
O1 Dy1 O12 73.38(18) 3_565 . ?
O1 Dy1 N1 130.25(19) 3_565 . ?
O4 Dy1 Dy1 80.36(14) . 3_565 ?
O4 Dy1 Dy2 146.93(14) . . ?
O4 Dy1 O1 139.00(17) . 3_565 ?
O4 Dy1 O11 71.00(17) . . ?
O4 Dy1 O5 69.95(19) . . ?
O4 Dy1 O2 68.69(17) . . ?
O4 Dy1 O12 140.84(19) . . ?
O4 Dy1 N1 85.49(19) . . ?
O11 Dy1 Dy1 100.42(15) . 3_565 ?
O11 Dy1 Dy2 87.84(13) . . ?
O5 Dy1 Dy1 150.29(13) . 3_565 ?
O5 Dy1 Dy2 79.11(13) . . ?
O5 Dy1 O11 69.75(19) . . ?
O5 Dy1 O12 138.33(18) . . ?
O5 Dy1 N1 73.62(19) . . ?
O2 Dy1 Dy1 34.86(11) . 3_565 ?
O2 Dy1 Dy1 36.12(12) 3_565 3_565 ?
O2 Dy1 Dy2 143.34(11) . . ?
O2 Dy1 Dy2 103.16(12) 3_565 . ?
O2 Dy1 O3 130.10(17) 3_565 . ?
O2 Dy1 O1 70.72(18) 3_565 3_565 ?
O2 Dy1 O4 95.61(18) 3_565 . ?
O2 Dy1 O11 123.00(18) . . ?
O2 Dy1 O11 74.77(19) 3_565 . ?
O2 Dy1 O5 144.37(17) 3_565 . ?
O2 Dy1 O5 127.22(17) . . ?
O2 Dy1 O2 70.98(18) 3_565 . ?
O2 Dy1 O12 72.19(17) . . ?
O2 Dy1 O12 72.69(16) 3_565 . ?
O2 Dy1 N1 139.5(2) 3_565 . ?
O2 Dy1 N1 71.87(19) . . ?
O12 Dy1 Dy1 68.24(13) . 3_565 ?
O12 Dy1 Dy2 71.61(13) . . ?
O12 Dy1 O11 135.82(17) . . ?
N1 Dy1 Dy1 105.41(16) . 3_565 ?
N1 Dy1 Dy2 96.99(15) . . ?
N1 Dy1 O11 141.4(2) . . ?
N1 Dy1 O12 81.12(18) . . ?
O3 Dy2 Dy1 33.90(12) . . ?
O3 Dy2 O1 68.20(17) . 3_565 ?
O3 Dy2 O7 133.42(17) . . ?
O3 Dy2 O8 77.75(17) . . ?
O3 Dy2 O10 70.80(18) . . ?
O3 Dy2 N3 64.73(19) . . ?
O1 Dy2 Dy1 34.66(11) 3_565 . ?
O1 Dy2 O7 83.33(18) 3_565 . ?
O1 Dy2 O10 85.18(19) 3_565 . ?
O1 Dy2 N3 132.19(18) 3_565 . ?
O7 Dy2 Dy1 108.01(12) . . ?
O7 Dy2 O10 70.76(18) . . ?
O7 Dy2 N3 124.69(19) . . ?
O8 Dy2 Dy1 95.61(14) . . ?
O8 Dy2 O1 106.35(19) . 3_565 ?
O8 Dy2 O7 147.65(18) . . ?
O8 Dy2 O10 139.51(18) . . ?
O8 Dy2 N3 71.56(19) . . ?
O10 Dy2 Dy1 71.82(14) . . ?
O10 Dy2 N3 72.27(19) . . ?
O9 Dy2 Dy1 112.32(15) . . ?
O9 Dy2 O3 131.6(2) . . ?
O9 Dy2 O1 83.62(18) . 3_565 ?
O9 Dy2 O7 77.17(19) . . ?
O9 Dy2 O8 73.48(18) . . ?
O9 Dy2 O10 147.01(19) . . ?
O9 Dy2 O6 80.1(2) . . ?
O9 Dy2 N3 135.61(19) . . ?
O6 Dy2 Dy1 167.60(15) . . ?
O6 Dy2 O3 137.15(18) . . ?
O6 Dy2 O1 154.00(18) . 3_565 ?
O6 Dy2 O7 73.41(19) . . ?
O6 Dy2 O8 88.3(2) . . ?
O6 Dy2 O10 97.7(2) . . ?
O6 Dy2 N3 72.4(2) . . ?
N3 Dy2 Dy1 97.59(14) . . ?
Dy2 O3 Dy1 112.85(19) . . ?
C8 O3 Dy1 119.2(4) . . ?
C8 O3 Dy2 127.0(5) . . ?
Dy2 O1 Dy1 110.70(19) 3_565 3_565 ?
C1 O1 Dy1 114.3(4) . 3_565 ?
C1 O1 Dy2 132.5(4) . 3_565 ?
C22 O7 Dy2 131.3(5) . . ?
C25 O8 Dy2 134.8(5) . . ?
C15 O4 Dy1 134.4(5) . . ?
C29 O10 Dy2 132.0(5) . . ?
C27 O9 Dy2 135.8(5) . . ?
C20 O6 Dy2 133.3(5) . . ?
C30 O11 Dy1 131.5(5) . . ?
C17 O5 Dy1 132.1(5) . . ?
Dy1 O2 Dy1 109.02(18) 3_565 . ?
C6 O2 Dy1 117.1(5) . 3_565 ?
C6 O2 Dy1 130.3(5) . . ?
C31 O12 Dy1 126.6(5) . . ?
N2 N1 Dy1 118.5(4) . . ?
C7 N1 Dy1 129.4(5) . . ?
C7 N1 N2 111.5(6) . . ?
C9 N3 Dy2 115.4(5) . . ?
C9 N3 C13 117.4(7) . . ?
C13 N3 Dy2 127.1(6) . . ?
C8 N2 N1 109.9(6) . . ?
O3 C8 C9 116.6(6) . . ?
N2 C8 O3 125.5(7) . . ?
N2 C8 C9 117.9(7) . . ?
N3 C9 C8 116.1(6) . . ?
N3 C9 C10 122.3(8) . . ?
C10 C9 C8 121.6(7) . . ?
C4 C5 C7 115.9(7) . . ?
C6 C5 C4 119.8(7) . . ?
C6 C5 C7 124.3(7) . . ?
O6 C20 C19 115.9(8) . . ?
O6 C20 C21 123.9(8) . . ?
C21 C20 C19 120.2(8) . . ?
O7 C22 C23 115.3(7) . . ?
O7 C22 C21 124.9(7) . . ?
C21 C22 C23 119.8(7) . . ?
C3 C4 C5 120.9(8) . . ?
C11 C12 C13 119.6(8) . . ?
O1 C1 C2 121.4(8) . . ?
O1 C1 C6 119.2(6) . . ?
C2 C1 C6 119.4(7) . . ?
O4 C15 C14 115.0(8) . . ?
O4 C15 C16 124.8(8) . . ?
C16 C15 C14 120.2(8) . . ?
C10 C11 C12 118.3(8) . . ?
C3 C2 C1 121.2(8) . . ?
N3 C13 C12 122.9(9) . . ?
C22 C21 C20 125.9(8) . . ?
C15 C16 C17 124.0(8) . . ?
C11 C10 C9 119.4(8) . . ?
O5 C17 C18 115.8(8) . . ?
O5 C17 C16 125.2(8) . . ?
C16 C17 C18 119.1(7) . . ?
N1 C7 C5 127.0(7) . . ?
C4 C3 C2 120.2(7) . . ?
C25 C26 C27 122.8(8) . . ?
O2 C6 C5 123.4(7) . . ?
O2 C6 C1 118.0(7) . . ?
C5 C6 C1 118.5(6) . . ?
O8 C25 C24 116.8(7) . . ?
O8 C25 C26 125.6(8) . . ?
C26 C25 C24 117.6(7) . . ?
O9 C27 C28 116.0(8) . . ?
O9 C27 C26 125.2(8) . . ?
C26 C27 C28 118.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C8 N2 -15.2(9) . . . . ?
Dy1 O3 C8 C9 165.0(4) . . . . ?
Dy1 O1 C1 C2 173.4(5) 3_565 . . . ?
Dy1 O1 C1 C6 -5.6(8) 3_565 . . . ?
Dy1 O4 C15 C14 158.8(6) . . . . ?
Dy1 O4 C15 C16 -21.5(12) . . . . ?
Dy1 O5 C17 C18 -159.8(5) . . . . ?
Dy1 O5 C17 C16 21.7(11) . . . . ?
Dy1 O2 C6 C5 -171.6(5) 3_565 . . . ?
Dy1 O2 C6 C5 32.3(9) . . . . ?
Dy1 O2 C6 C1 5.9(8) 3_565 . . . ?
Dy1 O2 C6 C1 -150.2(5) . . . . ?
Dy1 N1 N2 C8 13.1(7) . . . . ?
Dy1 N1 C7 C5 -13.1(11) . . . . ?
Dy2 O3 C8 N2 177.3(5) . . . . ?
Dy2 O3 C8 C9 -2.5(8) . . . . ?
Dy2 O1 C1 C2 -26.3(10) 3_565 . . . ?
Dy2 O1 C1 C6 154.7(5) 3_565 . . . ?
Dy2 O7 C22 C23 -168.8(5) . . . . ?
Dy2 O7 C22 C21 12.5(12) . . . . ?
Dy2 O8 C25 C24 175.6(6) . . . . ?
Dy2 O8 C25 C26 -1.6(14) . . . . ?
Dy2 O9 C27 C28 -165.7(6) . . . . ?
Dy2 O9 C27 C26 15.4(14) . . . . ?
Dy2 O6 C20 C19 156.5(7) . . . . ?
Dy2 O6 C20 C21 -23.9(14) . . . . ?
Dy2 N3 C9 C8 4.7(8) . . . . ?
Dy2 N3 C9 C10 -176.1(5) . . . . ?
Dy2 N3 C13 C12 177.1(6) . . . . ?
O3 C8 C9 N3 -2.0(9) . . . . ?
O3 C8 C9 C10 178.8(6) . . . . ?
O1 C1 C2 C3 179.3(7) . . . . ?
O1 C1 C6 O2 0.0(10) . . . . ?
O1 C1 C6 C5 177.6(6) . . . . ?
O7 C22 C21 C20 7.9(15) . . . . ?
O4 C15 C16 C17 -6.5(13) . . . . ?
O6 C20 C21 C22 -3.0(15) . . . . ?
N1 N2 C8 O3 0.9(10) . . . . ?
N1 N2 C8 C9 -179.4(6) . . . . ?
N3 C9 C10 C11 -2.3(11) . . . . ?
N2 N1 C7 C5 176.4(7) . . . . ?
N2 C8 C9 N3 178.2(6) . . . . ?
N2 C8 C9 C10 -1.0(10) . . . . ?
C14 C15 C16 C17 173.2(8) . . . . ?
C8 C9 C10 C11 176.9(7) . . . . ?
C23 C22 C21 C20 -170.7(8) . . . . ?
C9 N3 C13 C12 0.0(12) . . . . ?
C5 C4 C3 C2 -0.9(12) . . . . ?
C4 C5 C7 N1 169.8(7) . . . . ?
C4 C5 C6 O2 -179.2(6) . . . . ?
C4 C5 C6 C1 3.2(10) . . . . ?
C19 C20 C21 C22 176.6(9) . . . . ?
C12 C11 C10 C9 1.7(12) . . . . ?
C1 C2 C3 C4 2.9(12) . . . . ?
C15 C16 C17 O5 5.7(13) . . . . ?
C15 C16 C17 C18 -172.8(8) . . . . ?
C11 C12 C13 N3 -0.5(13) . . . . ?
C2 C1 C6 O2 -179.0(6) . . . . ?
C2 C1 C6 C5 -1.4(10) . . . . ?
C13 N3 C9 C8 -177.8(6) . . . . ?
C13 N3 C9 C10 1.4(11) . . . . ?
C13 C12 C11 C10 -0.4(12) . . . . ?
C7 N1 N2 C8 -175.3(6) . . . . ?
C7 C5 C4 C3 174.1(7) . . . . ?
C7 C5 C6 O2 4.8(11) . . . . ?
C7 C5 C6 C1 -172.7(7) . . . . ?
C6 C5 C4 C3 -2.1(11) . . . . ?
C6 C5 C7 N1 -14.1(12) . . . . ?
C6 C1 C2 C3 -1.7(11) . . . . ?
C25 C26 C27 O9 1.4(14) . . . . ?
C25 C26 C27 C28 -177.5(8) . . . . ?
C27 C26 C25 O8 -7.9(14) . . . . ?
C27 C26 C25 C24 174.9(8) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1949164'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 Gd4 N6 O24'
_chemical_formula_sum            'C62 H82 Gd4 N6 O24'
_chemical_formula_weight         1924.33
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8527(7)
_cell_length_b                   15.0504(8)
_cell_length_c                   17.1650(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.430(4)
_cell_angle_gamma                90
_cell_volume                     3785.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.355
_cell_measurement_theta_min      2.780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5772
_reflns_number_total             7734
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         6.178
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7734
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.007
_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)+(0.1243P)²+46.6535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O11-H11
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 O3_$1-H12
 2.3 with sigma of 0.02
 C30-H11
 1.906973 with sigma of 0.02
 Gd2-H11
 3.112809 with sigma of 0.02
 C29-H10
 1.930313 with sigma of 0.02
 Gd1-H10
 3.001292 with sigma of 0.02
 C31-H12
 1.907907 with sigma of 0.02
 Gd2-H12
 3.091905 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C12(H12A), C2(H2), C4(H4), C3(H3), C21(H21), C26(H26),
 C1(H1), C16(H16), C11(H11A)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C28(H28A,H28B,
 H28C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C24(H24A,
 H24B,H24C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.49541(3) 0.21614(4) 0.75065(3) 0.03818(18) Uani 1 1 d D . . . .
Gd2 Gd 0.45159(3) 0.10919(4) 0.95025(3) 0.03622(18) Uani 1 1 d D . . . .
O1 O 0.5074(5) 0.2353(5) 0.8881(4) 0.0389(16) Uani 1 1 d . . . . .
O2 O 0.5289(5) 0.0435(5) 1.0718(4) 0.0367(16) Uani 1 1 d . . . . .
O5 O 0.3722(5) 0.1732(5) 0.6492(4) 0.0409(17) Uani 1 1 d . . . . .
O3 O 0.5437(5) -0.0824(5) 1.1867(4) 0.0426(18) Uani 1 1 d D . . . .
O7 O 0.6537(5) 0.2355(5) 0.7880(5) 0.0453(19) Uani 1 1 d . . . . .
O11 O 0.6175(5) 0.0844(5) 0.9371(5) 0.0445(19) Uani 1 1 d D . . . .
H11 H 0.6358(15) 0.034(3) 0.919(5) 0.067 Uiso 1 1 d DR . . . .
O12 O 0.2973(5) 0.0552(6) 0.8756(4) 0.049(2) Uani 1 1 d D . . . .
H12 H 0.2985(15) 0.054(6) 0.8242(9) 0.073 Uiso 1 1 d DR . . . .
O9 O 0.3499(5) 0.0921(5) 1.0442(4) 0.0433(18) Uani 1 1 d . . . . .
O10 O 0.3503(5) 0.2750(6) 0.7826(5) 0.054(2) Uani 1 1 d D . . . .
H10 H 0.339(4) 0.269(9) 0.831(2) 0.080 Uiso 1 1 d DR . . . .
O4 O 0.5020(6) 0.3073(6) 0.6422(5) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.5665(6) 0.1199(6) 0.6743(5) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.3415(5) 0.2315(5) 0.9380(4) 0.0453(18) Uani 1 1 d . . . . .
N1 N 0.5265(6) 0.3797(6) 0.8040(5) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.5396(7) 0.1836(8) 1.2492(6) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.539261 0.244486 1.263685 0.051 Uiso 1 1 calc R . . . .
N2 N 0.5378(6) 0.3148(6) 1.0046(6) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.5275(6) 0.3071(7) 0.9281(6) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.5343(6) 0.1612(7) 1.1690(6) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.3620(7) 0.1808(7) 0.5731(6) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.5235(6) 0.2312(6) 1.0396(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.4797(8) 0.2959(8) 0.5693(7) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.5380(6) 0.2348(8) 1.1145(6) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.552973 0.291420 1.137369 0.048 Uiso 1 1 calc R . . . .
C27 C 0.3048(7) 0.1452(9) 1.0815(6) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.5395(6) 0.3888(7) 0.8834(6) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.5416(7) 0.0041(8) 1.2068(6) 0.042(3) Uani 1 1 d . . . . .
C18 C 0.2841(8) 0.1275(7) 0.5272(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.293991 0.064151 0.538748 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.281772 0.137697 0.470495 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.226371 0.146227 0.542640 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.5453(8) 0.1207(8) 1.3063(6) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.547450 0.137735 1.359902 0.057 Uiso 1 1 calc R . . . .
C25 C 0.2974(8) 0.2689(9) 0.9865(7) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.5526(7) 0.5365(8) 0.7926(8) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.555257 0.586545 0.759297 0.058 Uiso 1 1 calc R . . . .
C22 C 0.7238(7) 0.1927(9) 0.7762(7) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.5336(7) 0.0702(8) 1.1469(6) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.5629(7) 0.4710(8) 0.9195(7) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.574847 0.474802 0.975449 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6954(8) 0.1275(10) 0.9808(9) 0.065(4) Uani 1 1 d D . . . .
H30A H 0.698830 0.188671 0.961806 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.750772 0.095270 0.973601 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.690133 0.128275 1.036946 0.097 Uiso 1 1 calc GR . . . .
C3 C 0.5686(8) 0.5455(8) 0.8754(8) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.582984 0.601531 0.899750 0.058 Uiso 1 1 calc R . . . .
C21 C 0.7235(9) 0.1185(9) 0.7280(8) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.779459 0.088138 0.727532 0.069 Uiso 1 1 calc R . . . .
C20 C 0.6452(9) 0.0863(9) 0.6801(8) 0.054(3) Uani 1 1 d . . . . .
C31 C 0.2063(8) 0.0657(11) 0.8927(7) 0.059(4) Uani 1 1 d D . . . .
H31A H 0.164075 0.028827 0.856429 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.187994 0.128197 0.885976 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.204686 0.047348 0.947198 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.2812(8) 0.2311(10) 1.0563(7) 0.058(4) Uani 1 1 d . . . . .
H26 H 0.251424 0.266899 1.089908 0.070 Uiso 1 1 calc R . . . .
C1 C 0.5327(7) 0.4525(8) 0.7608(8) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.522818 0.446555 0.704999 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2760(10) 0.1102(11) 1.1552(7) 0.070(4) Uani 1 1 d . . . . .
H28A H 0.239408 0.056346 1.142893 0.105 Uiso 1 1 calc GR . . . .
H28B H 0.239585 0.155265 1.177120 0.105 Uiso 1 1 calc GR . . . .
H28C H 0.330259 0.096160 1.193978 0.105 Uiso 1 1 calc GR . . . .
C16 C 0.4141(9) 0.2359(8) 0.5336(7) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.404378 0.232415 0.477572 0.059 Uiso 1 1 calc R . . . .
C23 C 0.8141(8) 0.2235(10) 0.8189(9) 0.062(4) Uani 1 1 d . . . . .
H23A H 0.850958 0.245786 0.780636 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.845821 0.173793 0.848379 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.804825 0.271222 0.855607 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.5258(11) 0.3558(12) 0.5185(9) 0.077(5) Uani 1 1 d . . . . .
H14A H 0.528714 0.416186 0.540238 0.116 Uiso 1 1 calc GR . . . .
H14B H 0.491121 0.356424 0.464788 0.116 Uiso 1 1 calc GR . . . .
H14C H 0.587764 0.334170 0.517301 0.116 Uiso 1 1 calc GR . . . .
C11 C 0.5480(8) 0.0310(9) 1.2863(7) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.554357 -0.012649 1.326860 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6530(10) 0.0077(10) 0.6266(9) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.631177 -0.046000 0.649928 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.716910 -0.000341 0.620441 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.615871 0.018500 0.574797 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.2609(10) 0.3585(10) 0.9626(8) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.311658 0.399622 0.960729 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.223867 0.380023 1.001020 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.222965 0.355085 0.910264 0.098 Uiso 1 1 calc GR . . . .
C29 C 0.2696(9) 0.3092(13) 0.7332(9) 0.081(5) Uani 1 1 d D . . . .
H29A H 0.284000 0.323959 0.681054 0.122 Uiso 1 1 calc GR . . . .
H29B H 0.248712 0.362656 0.757498 0.122 Uiso 1 1 calc GR . . . .
H29C H 0.221408 0.264051 0.727664 0.122 Uiso 1 1 calc GR . . . .


_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 Gd2 3.9349(7) . ?
Gd1 O1 2.354(7) . ?
Gd1 O5 2.399(7) . ?
Gd1 O3 2.399(7) 3_657 ?
Gd1 O7 2.351(7) . ?
Gd1 O10 2.473(8) . ?
Gd1 O4 2.327(8) . ?
Gd1 O6 2.320(7) . ?
Gd1 N1 2.640(9) . ?
Gd2 Gd2 3.8709(12) 3_657 ?
Gd2 O1 2.392(7) . ?
Gd2 O2 2.354(7) 3_657 ?
Gd2 O2 2.421(7) . ?
Gd2 O3 2.397(6) 3_657 ?
Gd2 O11 2.538(7) . ?
Gd2 O12 2.567(7) . ?
Gd2 O9 2.397(7) . ?
Gd2 O8 2.449(8) . ?
Gd2 N3 2.516(8) . ?
O1 C6 1.289(11) . ?
O2 C9 1.342(11) . ?
O5 C17 1.294(12) . ?
O3 C10 1.348(14) . ?
O7 C22 1.268(14) . ?
O11 C30 1.428(13) . ?
O12 C31 1.439(13) . ?
O9 C27 1.279(13) . ?
O10 C29 1.445(15) . ?
O4 C15 1.253(14) . ?
O6 C20 1.263(15) . ?
O8 C25 1.272(13) . ?
N1 C5 1.353(14) . ?
N1 C1 1.334(15) . ?
C13 C8 1.406(14) . ?
C13 C12 1.355(17) . ?
N2 C6 1.302(14) . ?
N2 N3 1.425(13) . ?
C6 C5 1.476(15) . ?
C8 C7 1.457(16) . ?
C8 C9 1.420(15) . ?
C17 C18 1.518(14) . ?
C17 C16 1.385(15) . ?
N3 C7 1.268(13) . ?
C15 C16 1.395(17) . ?
C15 C14 1.495(17) . ?
C27 C26 1.39(2) . ?
C27 C28 1.497(16) . ?
C5 C4 1.401(14) . ?
C10 C9 1.423(16) . ?
C10 C11 1.411(13) . ?
C12 C11 1.396(17) . ?
C25 C26 1.383(19) . ?
C25 C24 1.49(2) . ?
C2 C3 1.410(17) . ?
C2 C1 1.389(16) . ?
C22 C21 1.390(17) . ?
C22 C23 1.494(16) . ?
C4 C3 1.363(17) . ?
C21 C20 1.396(19) . ?
C20 C19 1.513(17) . ?

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 Gd2 34.29(18) . . ?
O1 Gd1 O5 133.2(2) . . ?
O1 Gd1 O3 68.7(2) . 3_657 ?
O1 Gd1 O10 70.1(3) . . ?
O1 Gd1 N1 63.8(3) . . ?
O5 Gd1 Gd2 107.86(17) . . ?
O5 Gd1 O10 70.7(3) . . ?
O5 Gd1 N1 124.9(3) . . ?
O3 Gd1 Gd2 34.84(15) 3_657 . ?
O3 Gd1 O5 83.5(2) 3_657 . ?
O3 Gd1 O10 85.2(3) 3_657 . ?
O3 Gd1 N1 131.9(3) 3_657 . ?
O7 Gd1 Gd2 96.5(2) . . ?
O7 Gd1 O1 78.7(2) . . ?
O7 Gd1 O5 147.2(2) . . ?
O7 Gd1 O3 106.7(3) . 3_657 ?
O7 Gd1 O10 139.8(3) . . ?
O7 Gd1 N1 71.3(3) . . ?
O10 Gd1 Gd2 71.3(2) . . ?
O10 Gd1 N1 72.5(3) . . ?
O4 Gd1 Gd2 166.5(2) . . ?
O4 Gd1 O1 136.3(3) . . ?
O4 Gd1 O5 72.8(3) . . ?
O4 Gd1 O3 154.0(2) . 3_657 ?
O4 Gd1 O7 88.5(3) . . ?
O4 Gd1 O10 96.8(3) . . ?
O4 Gd1 N1 72.5(3) . . ?
O6 Gd1 Gd2 113.1(2) . . ?
O6 Gd1 O1 132.5(3) . . ?
O6 Gd1 O5 77.6(3) . . ?
O6 Gd1 O3 84.0(3) . 3_657 ?
O6 Gd1 O7 72.8(3) . . ?
O6 Gd1 O10 147.4(3) . . ?
O6 Gd1 O4 80.4(3) . . ?
O6 Gd1 N1 135.1(3) . . ?
N1 Gd1 Gd2 97.1(2) . . ?
Gd2 Gd2 Gd1 128.98(2) 3_657 . ?
O1 Gd2 Gd1 33.68(16) . . ?
O1 Gd2 Gd2 137.72(18) . 3_657 ?
O1 Gd2 O2 124.0(2) . . ?
O1 Gd2 O3 68.2(2) . 3_657 ?
O1 Gd2 O11 70.4(3) . . ?
O1 Gd2 O12 112.0(3) . . ?
O1 Gd2 O9 133.5(3) . . ?
O1 Gd2 O8 68.9(3) . . ?
O1 Gd2 N3 63.2(3) . . ?
O2 Gd2 Gd1 102.54(17) 3_657 . ?
O2 Gd2 Gd1 142.61(16) . . ?
O2 Gd2 Gd2 35.27(16) . 3_657 ?
O2 Gd2 Gd2 36.43(17) 3_657 3_657 ?
O2 Gd2 O1 129.9(2) 3_657 . ?
O2 Gd2 O2 71.7(2) 3_657 . ?
O2 Gd2 O3 69.8(3) 3_657 3_657 ?
O2 Gd2 O11 71.8(2) . . ?
O2 Gd2 O11 72.3(2) 3_657 . ?
O2 Gd2 O12 74.6(3) 3_657 . ?
O2 Gd2 O12 124.0(2) . . ?
O2 Gd2 O9 96.4(3) 3_657 . ?
O2 Gd2 O8 144.9(2) 3_657 . ?
O2 Gd2 O8 126.7(2) . . ?
O2 Gd2 N3 71.3(3) . . ?
O2 Gd2 N3 139.4(3) 3_657 . ?
O3 Gd2 Gd1 34.88(18) 3_657 . ?
O3 Gd2 Gd2 102.8(2) 3_657 3_657 ?
O3 Gd2 O2 133.6(3) 3_657 . ?
O3 Gd2 O11 72.7(3) 3_657 . ?
O3 Gd2 O12 67.9(2) 3_657 . ?
O3 Gd2 O9 139.9(2) 3_657 . ?
O3 Gd2 O8 99.7(3) 3_657 . ?
O3 Gd2 N3 130.0(3) 3_657 . ?
O11 Gd2 Gd1 71.39(19) . . ?
O11 Gd2 Gd2 67.60(19) . 3_657 ?
O11 Gd2 O12 135.2(2) . . ?
O12 Gd2 Gd1 87.51(17) . . ?
O12 Gd2 Gd2 100.8(2) . 3_657 ?
O9 Gd2 Gd1 147.4(2) . . ?
O9 Gd2 Gd2 80.9(2) . 3_657 ?
O9 Gd2 O2 68.8(2) . . ?
O9 Gd2 O11 140.5(3) . . ?
O9 Gd2 O12 72.1(2) . . ?
O9 Gd2 O8 69.7(3) . . ?
O9 Gd2 N3 85.4(3) . . ?
O8 Gd2 Gd1 79.68(18) . . ?
O8 Gd2 Gd2 150.58(18) . 3_657 ?
O8 Gd2 O11 138.3(3) . . ?
O8 Gd2 O12 70.5(3) . . ?
O8 Gd2 N3 73.4(3) . . ?
N3 Gd2 Gd1 96.8(2) . . ?
N3 Gd2 Gd2 105.1(2) . 3_657 ?
N3 Gd2 O11 80.8(2) . . ?
N3 Gd2 O12 142.2(3) . . ?
Gd1 O1 Gd2 112.0(3) . . ?
C6 O1 Gd1 127.6(7) . . ?
C6 O1 Gd2 119.6(6) . . ?
Gd2 O2 Gd2 108.3(2) 3_657 . ?
C9 O2 Gd2 130.4(7) . . ?
C9 O2 Gd2 117.3(7) . 3_657 ?
C17 O5 Gd1 131.1(6) . . ?
Gd2 O3 Gd1 110.3(3) 3_657 3_657 ?
C10 O3 Gd1 132.6(6) . 3_657 ?
C10 O3 Gd2 114.9(6) . 3_657 ?
C22 O7 Gd1 134.7(7) . . ?
C30 O11 Gd2 127.0(6) . . ?
C31 O12 Gd2 131.0(6) . . ?
C27 O9 Gd2 135.1(8) . . ?
C29 O10 Gd1 131.8(7) . . ?
C15 O4 Gd1 132.8(7) . . ?
C20 O6 Gd1 135.0(8) . . ?
C25 O8 Gd2 133.2(8) . . ?
C5 N1 Gd1 115.6(7) . . ?
C1 N1 Gd1 126.7(8) . . ?
C1 N1 C5 117.7(9) . . ?
C12 C13 C8 121.9(11) . . ?
C6 N2 N3 110.2(8) . . ?
O1 C6 N2 126.3(10) . . ?
O1 C6 C5 117.3(9) . . ?
N2 C6 C5 116.5(9) . . ?
C13 C8 C7 116.4(9) . . ?
C13 C8 C9 119.3(10) . . ?
C9 C8 C7 124.0(9) . . ?
O5 C17 C18 115.5(9) . . ?
O5 C17 C16 124.4(10) . . ?
C16 C17 C18 120.1(9) . . ?
N2 N3 Gd2 117.7(6) . . ?
C7 N3 Gd2 129.3(8) . . ?
C7 N3 N2 112.2(9) . . ?
O4 C15 C16 125.3(11) . . ?
O4 C15 C14 115.4(11) . . ?
C16 C15 C14 119.3(12) . . ?
N3 C7 C8 127.0(10) . . ?
O9 C27 C26 123.5(11) . . ?
O9 C27 C28 116.6(12) . . ?
C26 C27 C28 119.9(11) . . ?
N1 C5 C6 115.5(9) . . ?
N1 C5 C4 121.3(10) . . ?
C4 C5 C6 123.2(10) . . ?
O3 C10 C9 119.5(8) . . ?
O3 C10 C11 121.6(11) . . ?
C11 C10 C9 118.9(10) . . ?
C13 C12 C11 119.9(10) . . ?
O8 C25 C26 124.5(13) . . ?
O8 C25 C24 115.2(12) . . ?
C26 C25 C24 120.3(11) . . ?
C1 C2 C3 118.2(12) . . ?
O7 C22 C21 125.5(11) . . ?
O7 C22 C23 117.3(10) . . ?
C21 C22 C23 117.2(11) . . ?
O2 C9 C8 122.9(10) . . ?
O2 C9 C10 118.0(9) . . ?
C8 C9 C10 119.0(9) . . ?
C3 C4 C5 121.0(11) . . ?
C4 C3 C2 117.7(11) . . ?
C22 C21 C20 123.4(12) . . ?
O6 C20 C21 125.3(11) . . ?
O6 C20 C19 115.3(12) . . ?
C21 C20 C19 119.3(12) . . ?
C25 C26 C27 125.6(11) . . ?
N1 C1 C2 124.1(12) . . ?
C17 C16 C15 125.4(11) . . ?
C12 C11 C10 121.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C6 N2 -176.5(7) . . . . ?
Gd1 O1 C6 C5 3.7(12) . . . . ?
Gd1 O5 C17 C18 166.8(7) . . . . ?
Gd1 O5 C17 C16 -16.0(17) . . . . ?
Gd1 O3 C10 C9 -155.1(7) 3_657 . . . ?
Gd1 O3 C10 C11 25.7(15) 3_657 . . . ?
Gd1 O7 C22 C21 5(2) . . . . ?
Gd1 O7 C22 C23 -173.4(9) . . . . ?
Gd1 O4 C15 C16 25(2) . . . . ?
Gd1 O4 C15 C14 -157.8(10) . . . . ?
Gd1 O6 C20 C21 -19(2) . . . . ?
Gd1 O6 C20 C19 164.3(9) . . . . ?
Gd1 N1 C5 C6 -4.5(10) . . . . ?
Gd1 N1 C5 C4 175.5(7) . . . . ?
Gd1 N1 C1 C2 -177.5(8) . . . . ?
Gd2 O1 C6 N2 14.5(13) . . . . ?
Gd2 O1 C6 C5 -165.3(6) . . . . ?
Gd2 O2 C9 C8 172.0(7) 3_657 . . . ?
Gd2 O2 C9 C8 -33.3(13) . . . . ?
Gd2 O2 C9 C10 148.9(7) . . . . ?
Gd2 O2 C9 C10 -5.7(11) 3_657 . . . ?
Gd2 O3 C10 C9 5.8(12) 3_657 . . . ?
Gd2 O3 C10 C11 -173.5(8) 3_657 . . . ?
Gd2 O9 C27 C26 22.0(16) . . . . ?
Gd2 O9 C27 C28 -158.8(9) . . . . ?
Gd2 O8 C25 C26 -20.3(17) . . . . ?
Gd2 O8 C25 C24 160.9(8) . . . . ?
Gd2 N3 C7 C8 14.0(15) . . . . ?
O1 C6 C5 N1 1.1(13) . . . . ?
O1 C6 C5 C4 -178.9(9) . . . . ?
O5 C17 C16 C15 -5(2) . . . . ?
O3 C10 C9 O2 -0.2(14) . . . . ?
O3 C10 C9 C8 -178.0(9) . . . . ?
O3 C10 C11 C12 -179.7(10) . . . . ?
O7 C22 C21 C20 6(2) . . . . ?
O9 C27 C26 C25 4.4(18) . . . . ?
O4 C15 C16 C17 2(2) . . . . ?
O8 C25 C26 C27 -4.6(19) . . . . ?
N1 C5 C4 C3 3.4(15) . . . . ?
C13 C8 C7 N3 -170.9(10) . . . . ?
C13 C8 C9 O2 -179.9(9) . . . . ?
C13 C8 C9 C10 -2.1(14) . . . . ?
C13 C12 C11 C10 -2.4(17) . . . . ?
N2 C6 C5 N1 -178.6(8) . . . . ?
N2 C6 C5 C4 1.4(14) . . . . ?
N2 N3 C7 C8 -176.8(9) . . . . ?
C6 N2 N3 Gd2 -13.2(10) . . . . ?
C6 N2 N3 C7 176.3(9) . . . . ?
C6 C5 C4 C3 -176.6(10) . . . . ?
C8 C13 C12 C11 1.4(17) . . . . ?
N3 N2 C6 O1 -0.2(14) . . . . ?
N3 N2 C6 C5 179.5(8) . . . . ?
C7 C8 C9 O2 -5.7(15) . . . . ?
C7 C8 C9 C10 172.1(9) . . . . ?
C5 N1 C1 C2 0.8(16) . . . . ?
C5 C4 C3 C2 -1.6(16) . . . . ?
C18 C17 C16 C15 171.8(12) . . . . ?
C12 C13 C8 C7 -173.8(10) . . . . ?
C12 C13 C8 C9 0.8(16) . . . . ?
C22 C21 C20 O6 0(2) . . . . ?
C22 C21 C20 C19 177.0(13) . . . . ?
C9 C8 C7 N3 14.8(16) . . . . ?
C9 C10 C11 C12 1.0(16) . . . . ?
C3 C2 C1 N1 1.0(17) . . . . ?
C1 N1 C5 C6 177.1(9) . . . . ?
C1 N1 C5 C4 -2.9(14) . . . . ?
C1 C2 C3 C4 -0.5(16) . . . . ?
C28 C27 C26 C25 -174.8(12) . . . . ?
C23 C22 C21 C20 -175.1(13) . . . . ?
C14 C15 C16 C17 -175.5(13) . . . . ?
C11 C10 C9 O2 179.1(9) . . . . ?
C11 C10 C9 C8 1.2(14) . . . . ?
C24 C25 C26 C27 174.1(12) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1949162'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 N6 O24 Sm4, 2(C H4 O)'
_chemical_formula_sum            'C64 H90 N6 O26 Sm4'
_chemical_formula_weight         1960.81
_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                   24.4789(12)
_cell_length_b                   15.0651(7)
_cell_length_c                   20.8613(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.526(2)
_cell_angle_gamma                90
_cell_volume                     7608.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7015.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11350
_reflns_number_total             15644
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         15644
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.053
_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)+(0.0690P)²+37.7850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O22-H22
 0.87 with sigma of 0.01
 O19-H19
 0.87 with sigma of 0.01
 O20-H20
 0.87 with sigma of 0.01
 O24-H24
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 O21-H21
 0.87 with sigma of 0.01
 C60-H22
 1.924193 with sigma of 0.02
 Sm11-H22
 3.023928 with sigma of 0.02
 C57-H19
 1.897206 with sigma of 0.02
 Sm15-H19
 3.027236 with sigma of 0.02
 C58-H20
 1.899104 with sigma of 0.02
 Sm6-H20
 3.107701 with sigma of 0.02
 C62-H24
 1.910975 with sigma of 0.02
 Sm6-H24
 3.156604 with sigma of 0.02
 C61-H23
 1.90893 with sigma of 0.02
 Sm2-H23
 3.118373 with sigma of 0.02
 C59-H21
 1.899432 with sigma of 0.02
 Sm2-H21
 3.147849 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C2(H2), C1(H1), C39(H39), C16(H16), C15(H15), C9(H9), C10(H10),
 C22(H22A), C49(H49), C3(H3), C23(H23A), C4(H4), C7(H7), C20(H20A), C17(H17),
 C14(H14), C29(H29), C11(H11), C44(H44), C24(H24A), C34(H34)
3.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C37(H37A,H37B,H37C), C59(H59A,H59B,H59C), C58(H58A,H58B,
 H58C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C51(H51A,H51B,H51C), C62(H62A,
 H62B,H62C), C64(H64A,H64B,H64C), C56(H56A,H56B,H56C), C42(H42A,H42B,H42C),
 C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C32(H32A,H32B,H32C), C57(H57A,H57B,H57C), C41(H41A,
 H41B,H41C), C47(H47A,H47B,H47C)
3.c Idealised tetrahedral OH refined as rotating group:
 O26(H26), O25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Sm2 Sm 0.75011(2) 0.37986(2) 0.30557(2) 0.01875(9) Uani 1 1 d D . . . .
Sm6 Sm 0.75002(2) 0.59752(2) 0.20600(2) 0.01914(9) Uani 1 1 d D . . . .
Sm11 Sm 0.62706(2) 0.27423(2) 0.38288(2) 0.02188(9) Uani 1 1 d D . . . .
Sm15 Sm 0.87245(2) 0.70610(2) 0.12924(2) 0.02409(10) Uani 1 1 d D . . . .
O6 O 0.67900(19) 0.4079(3) 0.3720(2) 0.0224(10) Uani 1 1 d . . . . .
O3 O 0.82245(18) 0.5697(3) 0.1418(2) 0.0222(10) Uani 1 1 d . . . . .
O1 O 0.68956(19) 0.2539(3) 0.3075(2) 0.0221(10) Uani 1 1 d . . . . .
O5 O 0.72764(18) 0.5340(3) 0.3062(2) 0.0204(9) Uani 1 1 d . . . . .
O9 O 0.9331(2) 0.7271(3) 0.2275(2) 0.0312(11) Uani 1 1 d . . . . .
O22 O 0.7164(2) 0.2126(3) 0.4386(2) 0.0304(11) Uani 1 1 d D . . . .
H22 H 0.7462(7) 0.223(5) 0.4212(19) 0.046 Uiso 1 1 d DR . . . .
O19 O 0.7813(2) 0.7618(4) 0.0715(2) 0.0339(12) Uani 1 1 d D . . . .
H19 H 0.7533(10) 0.761(5) 0.0928(15) 0.051 Uiso 1 1 d DR . . . .
O4 O 0.80870(18) 0.7251(3) 0.2040(2) 0.0211(10) Uani 1 1 d . . . . .
O11 O 0.69983(19) 0.7204(3) 0.1444(2) 0.0256(10) Uani 1 1 d . . . . .
O20 O 0.7104(2) 0.5434(3) 0.0909(2) 0.0305(11) Uani 1 1 d D . . . .
H20 H 0.7339(7) 0.535(5) 0.0637(11) 0.046 Uiso 1 1 d DR . . . .
O16 O 0.6382(2) 0.3195(3) 0.4952(2) 0.0284(11) Uani 1 1 d . . . . .
O8 O 0.8626(2) 0.6643(3) 0.0158(2) 0.0284(11) Uani 1 1 d . . . . .
O17 O 0.7988(2) 0.2559(3) 0.3666(2) 0.0275(11) Uani 1 1 d . . . . .
O18 O 0.8487(2) 0.3951(3) 0.3089(2) 0.0270(11) Uani 1 1 d . . . . .
O7 O 0.9294(2) 0.8003(4) 0.0784(3) 0.0404(14) Uani 1 1 d . . . . .
O15 O 0.5696(2) 0.1834(3) 0.4363(3) 0.0361(12) Uani 1 1 d . . . . .
O12 O 0.65123(19) 0.5806(3) 0.2008(2) 0.0242(10) Uani 1 1 d . . . . .
O2 O 0.77145(18) 0.4436(3) 0.2055(2) 0.0199(9) Uani 1 1 d . . . . .
O13 O 0.5647(2) 0.2556(3) 0.2849(2) 0.0307(11) Uani 1 1 d . . . . .
O24 O 0.8407(2) 0.5733(3) 0.2841(2) 0.0279(11) Uani 1 1 d D . . . .
H24 H 0.8570(18) 0.5210(17) 0.2878(19) 0.042 Uiso 1 1 d DR . . . .
O10 O 0.9478(2) 0.6111(4) 0.1277(3) 0.0396(13) Uani 1 1 d . . . . .
O26 O 0.7407(2) 0.4017(4) 0.5262(3) 0.0390(13) Uani 1 1 d . . . . .
H26 H 0.709637 0.376913 0.522135 0.059 Uiso 1 1 calc GR . . . .
O14 O 0.5534(2) 0.3713(3) 0.3860(2) 0.0320(12) Uani 1 1 d . . . . .
O23 O 0.7914(2) 0.4321(3) 0.4208(2) 0.0304(11) Uani 1 1 d D . . . .
H23 H 0.7687(8) 0.447(5) 0.4475(12) 0.046 Uiso 1 1 d DR . . . .
O21 O 0.6585(2) 0.4053(3) 0.2294(2) 0.0265(10) Uani 1 1 d D . . . .
H21 H 0.6421(18) 0.4570(19) 0.228(2) 0.040 Uiso 1 1 d DR . . . .
O25 O 0.7724(3) 0.5482(4) -0.0081(3) 0.0531(17) Uani 1 1 d . . . . .
H25 H 0.783297 0.600102 0.001262 0.080 Uiso 1 1 calc GR . . . .
N2 N 0.7311(2) 0.1748(3) 0.2326(3) 0.0220(12) Uani 1 1 d . . . . .
C52 C 0.8525(4) 0.1272(6) 0.3946(5) 0.052(2) Uani 1 1 d . . . . .
H52A H 0.845271 0.130164 0.439495 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.890557 0.107294 0.393983 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.826836 0.085180 0.370167 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.6458(4) 0.8480(5) 0.1159(4) 0.045(2) Uani 1 1 d . . . . .
H37A H 0.674376 0.887757 0.137665 0.067 Uiso 1 1 calc GR . . . .
H37B H 0.609238 0.871165 0.121088 0.067 Uiso 1 1 calc GR . . . .
H37C H 0.648896 0.844517 0.069706 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.6989(3) 0.1821(4) 0.2760(3) 0.0208(13) Uani 1 1 d . . . . .
C59 C 0.6408(3) 0.3628(5) 0.1690(4) 0.0385(19) Uani 1 1 d D . . . .
H59A H 0.667504 0.374482 0.139355 0.058 Uiso 1 1 calc GR . . . .
H59B H 0.604528 0.385910 0.150214 0.058 Uiso 1 1 calc GR . . . .
H59C H 0.638166 0.298641 0.175798 0.058 Uiso 1 1 calc GR . . . .
N3 N 0.7569(2) 0.2585(4) 0.2229(3) 0.0236(12) Uani 1 1 d . . . . .
N4 N 0.8581(2) 0.8719(4) 0.1700(3) 0.0261(13) Uani 1 1 d . . . . .
C19 C 0.7978(3) 0.7975(4) 0.2334(3) 0.0246(14) Uani 1 1 d . . . . .
C58 C 0.6575(3) 0.5546(6) 0.0532(4) 0.0400(19) Uani 1 1 d D . . . .
H58A H 0.651823 0.508875 0.019437 0.060 Uiso 1 1 calc GR . . . .
H58B H 0.655264 0.613455 0.032888 0.060 Uiso 1 1 calc GR . . . .
H58C H 0.628817 0.549290 0.081164 0.060 Uiso 1 1 calc GR . . . .
C54 C 0.8877(3) 0.2542(5) 0.3350(4) 0.0389(19) Uani 1 1 d . . . . .
H54 H 0.918369 0.216939 0.331033 0.047 Uiso 1 1 calc R . . . .
C31 C 0.8773(4) 0.6283(5) -0.0904(4) 0.0391(19) Uani 1 1 d . . . . .
H31A H 0.871945 0.565290 -0.081527 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.906740 0.634679 -0.117230 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.842929 0.653209 -0.113409 0.059 Uiso 1 1 calc GR . . . .
N5 N 0.7639(2) 0.8038(4) 0.2757(3) 0.0269(13) Uani 1 1 d . . . . .
N1 N 0.6366(2) 0.1104(4) 0.3384(3) 0.0261(13) Uani 1 1 d . . . . .
C53 C 0.8446(3) 0.2181(5) 0.3639(3) 0.0328(17) Uani 1 1 d . . . . .
N6 N 0.7405(2) 0.7210(4) 0.2860(3) 0.0245(12) Uani 1 1 d . . . . .
C28 C 0.9533(3) 0.7940(5) 0.0290(4) 0.0369(18) Uani 1 1 d . . . . .
C38 C 0.6531(3) 0.7564(5) 0.1458(3) 0.0283(16) Uani 1 1 d . . . . .
C36 C 1.0137(4) 0.4967(6) 0.1497(6) 0.072(4) Uani 1 1 d . . . . .
H36A H 0.989880 0.444260 0.148529 0.108 Uiso 1 1 calc GR . . . .
H36B H 1.047229 0.487063 0.180879 0.108 Uiso 1 1 calc GR . . . .
H36C H 1.023682 0.507082 0.106574 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.6208(3) 0.3704(5) 0.5975(3) 0.0332(17) Uani 1 1 d . . . . .
H51A H 0.658228 0.355339 0.618309 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.594570 0.358930 0.627753 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.619352 0.433264 0.585414 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.6687(3) 0.1008(4) 0.2918(3) 0.0230(14) Uani 1 1 d . . . . .
C2 C 0.6159(3) -0.0461(5) 0.3293(3) 0.0307(16) Uani 1 1 d . . . . .
H2 H 0.597398 -0.096059 0.343768 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6813(3) 0.6506(4) 0.3562(3) 0.0207(13) Uani 1 1 d . . . . .
C40 C 0.6097(3) 0.6330(5) 0.1952(3) 0.0253(15) Uani 1 1 d . . . . .
C62 C 0.8560(3) 0.6170(5) 0.3452(4) 0.0395(19) Uani 1 1 d D . . . .
H62A H 0.858045 0.681149 0.338189 0.059 Uiso 1 1 calc GR . . . .
H62B H 0.892190 0.595182 0.365595 0.059 Uiso 1 1 calc GR . . . .
H62C H 0.828391 0.604451 0.373441 0.059 Uiso 1 1 calc GR . . . .
C64 C 0.7403(4) 0.4762(6) 0.5655(4) 0.044(2) Uani 1 1 d . . . . .
H64A H 0.712207 0.518003 0.545391 0.066 Uiso 1 1 calc GR . . . .
H64B H 0.776676 0.504726 0.570610 0.066 Uiso 1 1 calc GR . . . .
H64C H 0.731782 0.458342 0.608064 0.066 Uiso 1 1 calc GR . . . .
C1 C 0.6107(3) 0.0376(5) 0.3562(4) 0.0320(16) Uani 1 1 d . . . . .
H1 H 0.587621 0.043559 0.388823 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6102(3) 0.7187(5) 0.1718(4) 0.0324(17) Uani 1 1 d . . . . .
H39 H 0.578484 0.754246 0.173802 0.039 Uiso 1 1 calc R . . . .
C56 C 0.9393(3) 0.3739(6) 0.2862(4) 0.044(2) Uani 1 1 d . . . . .
H56A H 0.932561 0.374134 0.238748 0.066 Uiso 1 1 calc GR . . . .
H56B H 0.970639 0.334933 0.301327 0.066 Uiso 1 1 calc GR . . . .
H56C H 0.947644 0.434306 0.302120 0.066 Uiso 1 1 calc GR . . . .
C30 C 0.8933(3) 0.6773(5) -0.0273(4) 0.0301(16) Uani 1 1 d . . . . .
C42 C 0.4997(4) 0.2682(6) 0.1895(4) 0.046(2) Uani 1 1 d . . . . .
H42A H 0.503771 0.314472 0.157494 0.069 Uiso 1 1 calc GR . . . .
H42B H 0.460453 0.255556 0.189300 0.069 Uiso 1 1 calc GR . . . .
H42C H 0.518564 0.214100 0.178404 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.8420(3) 1.0370(5) 0.2251(4) 0.0329(17) Uani 1 1 d . . . . .
H16 H 0.836392 1.093372 0.243546 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6673(3) 0.4943(4) 0.3810(3) 0.0195(13) Uani 1 1 d . . . . .
C8 C 0.8160(3) 0.3261(4) 0.1534(3) 0.0234(14) Uani 1 1 d . . . . .
C27 C 1.0022(5) 0.8564(7) 0.0254(5) 0.068(3) Uani 1 1 d . . . . .
H27A H 0.989052 0.917894 0.021897 0.102 Uiso 1 1 calc GR . . . .
H27B H 1.019503 0.841471 -0.012685 0.102 Uiso 1 1 calc GR . . . .
H27C H 1.029353 0.849769 0.064648 0.102 Uiso 1 1 calc GR . . . .
C46 C 0.4881(3) 0.4864(6) 0.3652(5) 0.052(2) Uani 1 1 d . . . . .
H46A H 0.477518 0.474863 0.407910 0.079 Uiso 1 1 calc GR . . . .
H46B H 0.454947 0.498779 0.333979 0.079 Uiso 1 1 calc GR . . . .
H46C H 0.512944 0.537691 0.367852 0.079 Uiso 1 1 calc GR . . . .
C43 C 0.5252(3) 0.2996(5) 0.2561(3) 0.0286(16) Uani 1 1 d . . . . .
C15 C 0.8747(3) 1.0279(5) 0.1764(4) 0.0335(17) Uani 1 1 d . . . . .
H15 H 0.891837 1.078267 0.160497 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8259(3) 0.8807(4) 0.2167(3) 0.0249(14) Uani 1 1 d . . . . .
C9 C 0.8538(3) 0.3036(4) 0.1112(3) 0.0278(15) Uani 1 1 d . . . . .
H9 H 0.860697 0.242759 0.103412 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6927(3) 0.5602(4) 0.3459(3) 0.0204(13) Uani 1 1 d . . . . .
C10 C 0.8808(3) 0.3673(5) 0.0813(3) 0.0282(16) Uani 1 1 d . . . . .
H10 H 0.907090 0.350572 0.054249 0.034 Uiso 1 1 calc R . . . .
C22 C 0.6437(3) 0.6741(4) 0.3990(3) 0.0249(14) Uani 1 1 d . . . . .
H22A H 0.635948 0.734922 0.405702 0.030 Uiso 1 1 calc R . . . .
C49 C 0.5591(3) 0.2605(5) 0.5325(4) 0.0377(19) Uani 1 1 d . . . . .
H49 H 0.535975 0.265716 0.565082 0.045 Uiso 1 1 calc R . . . .
C55 C 0.8889(3) 0.3406(5) 0.3115(3) 0.0319(17) Uani 1 1 d . . . . .
C3 C 0.6483(3) -0.0546(5) 0.2817(4) 0.0323(17) Uani 1 1 d . . . . .
H3 H 0.652441 -0.110548 0.261986 0.039 Uiso 1 1 calc R . . . .
C48 C 0.5436(3) 0.1989(5) 0.4825(4) 0.0366(18) Uani 1 1 d . . . . .
C60 C 0.7322(4) 0.1798(6) 0.5029(3) 0.042(2) Uani 1 1 d D . . . .
H60A H 0.759337 0.132056 0.502467 0.063 Uiso 1 1 calc GR . . . .
H60B H 0.699554 0.156749 0.519526 0.063 Uiso 1 1 calc GR . . . .
H60C H 0.748499 0.228038 0.530952 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.6187(3) 0.6104(5) 0.4306(3) 0.0270(15) Uani 1 1 d . . . . .
H23A H 0.592322 0.626770 0.457603 0.032 Uiso 1 1 calc R . . . .
C13 C 0.8067(3) 0.4177(4) 0.1659(3) 0.0201(13) Uani 1 1 d . . . . .
C4 C 0.6749(3) 0.0199(4) 0.2625(3) 0.0296(16) Uani 1 1 d . . . . .
H4 H 0.697441 0.015260 0.229287 0.036 Uiso 1 1 calc R . . . .
C35 C 0.9831(3) 0.5768(6) 0.1701(5) 0.046(2) Uani 1 1 d . . . . .
C50 C 0.6060(3) 0.3147(5) 0.5381(3) 0.0277(15) Uani 1 1 d . . . . .
C7 C 0.7861(3) 0.2541(4) 0.1772(3) 0.0227(14) Uani 1 1 d . . . . .
H7 H 0.788331 0.197899 0.157076 0.027 Uiso 1 1 calc R . . . .
C20 C 0.7090(3) 0.7246(4) 0.3308(3) 0.0246(15) Uani 1 1 d . . . . .
H20A H 0.703591 0.781360 0.348578 0.030 Uiso 1 1 calc R . . . .
C61 C 0.8452(3) 0.4201(6) 0.4568(4) 0.041(2) Uani 1 1 d D . . . .
H61A H 0.873124 0.431467 0.428657 0.061 Uiso 1 1 calc GR . . . .
H61B H 0.848957 0.359010 0.473038 0.061 Uiso 1 1 calc GR . . . .
H61C H 0.850447 0.461485 0.493433 0.061 Uiso 1 1 calc GR . . . .
C63 C 0.7449(4) 0.5466(7) -0.0682(4) 0.053(3) Uani 1 1 d . . . . .
H63A H 0.771299 0.545159 -0.099263 0.080 Uiso 1 1 calc GR . . . .
H63B H 0.721887 0.599863 -0.075668 0.080 Uiso 1 1 calc GR . . . .
H63C H 0.721470 0.493668 -0.073895 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.8178(3) 0.9612(4) 0.2460(3) 0.0275(15) Uani 1 1 d . . . . .
H17 H 0.795935 0.964335 0.279954 0.033 Uiso 1 1 calc R . . . .
C14 C 0.8817(3) 0.9459(5) 0.1519(4) 0.0321(16) Uani 1 1 d . . . . .
H14 H 0.905049 0.940781 0.119493 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8334(3) 0.4831(4) 0.1325(3) 0.0222(14) Uani 1 1 d . . . . .
C29 C 0.9382(3) 0.7355(6) -0.0210(4) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.960375 0.734559 -0.054669 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8699(3) 0.4563(5) 0.0903(3) 0.0280(15) Uani 1 1 d . . . . .
H11 H 0.887337 0.500002 0.067481 0.034 Uiso 1 1 calc R . . . .
C32 C 0.9967(4) 0.7164(7) 0.3234(4) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.977321 0.770563 0.333128 0.078 Uiso 1 1 calc GR . . . .
H32B H 1.036037 0.729508 0.324283 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.992392 0.670933 0.355810 0.078 Uiso 1 1 calc GR . . . .
C57 C 0.7638(4) 0.7899(7) 0.0073(4) 0.059(3) Uani 1 1 d D . . . .
H57A H 0.749291 0.738895 -0.019128 0.088 Uiso 1 1 calc GR . . . .
H57B H 0.795119 0.815450 -0.010578 0.088 Uiso 1 1 calc GR . . . .
H57C H 0.734727 0.834697 0.006848 0.088 Uiso 1 1 calc GR . . . .
C45 C 0.5170(3) 0.4065(5) 0.3434(4) 0.0347(18) Uani 1 1 d . . . . .
C44 C 0.5024(3) 0.3751(5) 0.2811(4) 0.0363(18) Uani 1 1 d . . . . .
H44 H 0.475053 0.406872 0.253177 0.044 Uiso 1 1 calc R . . . .
C33 C 0.9730(3) 0.6834(5) 0.2578(4) 0.0377(18) Uani 1 1 d . . . . .
C24 C 0.6317(3) 0.5210(4) 0.4236(3) 0.0253(15) Uani 1 1 d . . . . .
H24A H 0.615870 0.477574 0.448273 0.030 Uiso 1 1 calc R . . . .
C34 C 0.9964(3) 0.6087(5) 0.2343(4) 0.043(2) Uani 1 1 d . . . . .
H34 H 1.023153 0.576850 0.263149 0.051 Uiso 1 1 calc R . . . .
C41 C 0.5582(3) 0.5934(6) 0.2162(5) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.549707 0.536713 0.193940 0.076 Uiso 1 1 calc GR . . . .
H41B H 0.527139 0.634380 0.204997 0.076 Uiso 1 1 calc GR . . . .
H41C H 0.564484 0.583700 0.263140 0.076 Uiso 1 1 calc GR . . . .
C47 C 0.4932(4) 0.1430(8) 0.4856(5) 0.066(3) Uani 1 1 d . . . . .
H47A H 0.461496 0.169019 0.457799 0.099 Uiso 1 1 calc GR . . . .
H47B H 0.485634 0.140770 0.530439 0.099 Uiso 1 1 calc GR . . . .
H47C H 0.499654 0.082714 0.470730 0.099 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm2 Sm6 3.8813(5) . ?
Sm2 Sm11 3.9556(5) . ?
Sm2 O6 2.418(4) . ?
Sm2 O1 2.411(4) . ?
Sm2 O5 2.387(4) . ?
Sm2 O17 2.465(5) . ?
Sm2 O18 2.415(5) . ?
Sm2 O2 2.424(4) . ?
Sm2 O23 2.589(5) . ?
Sm2 O21 2.577(5) . ?
Sm2 N3 2.535(5) . ?
Sm6 Sm15 3.9555(5) . ?
Sm6 O3 2.411(4) . ?
Sm6 O5 2.435(4) . ?
Sm6 O4 2.404(4) . ?
Sm6 O11 2.474(5) . ?
Sm6 O20 2.584(5) . ?
Sm6 O12 2.418(5) . ?
Sm6 O2 2.378(4) . ?
Sm6 O24 2.578(5) . ?
Sm6 N6 2.533(5) . ?
Sm11 O6 2.410(4) . ?
Sm11 O1 2.370(4) . ?
Sm11 O22 2.499(5) . ?
Sm11 O16 2.416(5) . ?
Sm11 O15 2.357(5) . ?
Sm11 O13 2.380(5) . ?
Sm11 O14 2.331(5) . ?
Sm11 N1 2.660(6) . ?
Sm15 O3 2.426(4) . ?
Sm15 O9 2.367(5) . ?
Sm15 O19 2.516(5) . ?
Sm15 O4 2.381(4) . ?
Sm15 O8 2.427(5) . ?
Sm15 O7 2.349(5) . ?
Sm15 O10 2.338(5) . ?
Sm15 N4 2.679(6) . ?
O6 C25 1.353(7) . ?
O3 C12 1.352(7) . ?
O1 C6 1.304(7) . ?
O5 C26 1.334(7) . ?
O9 C33 1.265(9) . ?
O22 C60 1.429(8) . ?
O19 C57 1.411(9) . ?
O4 C19 1.299(8) . ?
O11 C38 1.270(8) . ?
O20 C58 1.424(9) . ?
O16 C50 1.280(8) . ?
O8 C30 1.269(8) . ?
O17 C53 1.268(9) . ?
O18 C55 1.277(8) . ?
O7 C28 1.262(9) . ?
O15 C48 1.253(9) . ?
O12 C40 1.278(8) . ?
O2 C13 1.338(7) . ?
O13 C43 1.251(8) . ?
O24 C62 1.432(8) . ?
O10 C35 1.253(11) . ?
O26 C64 1.390(9) . ?
O14 C45 1.276(9) . ?
O23 C61 1.427(9) . ?
O21 C59 1.423(8) . ?
O25 C63 1.332(10) . ?
N2 C6 1.290(8) . ?
N2 N3 1.438(7) . ?
C52 C53 1.512(11) . ?
C37 C38 1.514(10) . ?
C6 C5 1.491(9) . ?
N3 C7 1.276(8) . ?
N4 C18 1.347(9) . ?
N4 C14 1.335(9) . ?
C19 N5 1.301(9) . ?
C19 C18 1.496(9) . ?
C54 C53 1.400(11) . ?
C54 C55 1.394(11) . ?
C31 C30 1.510(10) . ?
N5 N6 1.403(8) . ?
N1 C5 1.347(9) . ?
N1 C1 1.347(9) . ?
N6 C20 1.297(9) . ?
C28 C27 1.533(11) . ?
C28 C29 1.375(11) . ?
C38 C39 1.374(10) . ?
C36 C35 1.513(11) . ?
C51 C50 1.495(10) . ?
C5 C4 1.382(9) . ?
C2 C1 1.393(10) . ?
C2 C3 1.366(11) . ?
C21 C26 1.413(9) . ?
C21 C22 1.420(9) . ?
C21 C20 1.445(9) . ?
C40 C39 1.381(10) . ?
C40 C41 1.517(10) . ?
C56 C55 1.497(10) . ?
C30 C29 1.396(11) . ?
C42 C43 1.513(10) . ?
C16 C15 1.392(11) . ?
C16 C17 1.386(10) . ?
C25 C26 1.431(9) . ?
C25 C24 1.392(9) . ?
C8 C9 1.409(9) . ?
C8 C13 1.429(9) . ?
C8 C7 1.439(9) . ?
C46 C45 1.499(11) . ?
C43 C44 1.399(10) . ?
C15 C14 1.358(10) . ?
C18 C17 1.385(9) . ?
C9 C10 1.368(10) . ?
C10 C11 1.386(10) . ?
C22 C23 1.360(9) . ?
C49 C48 1.407(11) . ?
C49 C50 1.399(10) . ?
C3 C4 1.386(10) . ?
C48 C47 1.503(11) . ?
C23 C24 1.396(9) . ?
C13 C12 1.421(9) . ?
C35 C34 1.415(12) . ?
C12 C11 1.402(9) . ?
C32 C33 1.490(11) . ?
C45 C44 1.380(11) . ?
C33 C34 1.386(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sm6 Sm2 Sm11 128.172(11) . . ?
O6 Sm2 Sm6 102.48(10) . . ?
O6 Sm2 Sm11 34.91(10) . . ?
O6 Sm2 O17 99.79(15) . . ?
O6 Sm2 O2 133.63(15) . . ?
O6 Sm2 O23 68.28(15) . . ?
O6 Sm2 O21 72.13(15) . . ?
O6 Sm2 N3 129.86(17) . . ?
O1 Sm2 Sm6 136.22(11) . . ?
O1 Sm2 Sm11 33.85(10) . . ?
O1 Sm2 O6 68.35(14) . . ?
O1 Sm2 O17 69.30(15) . . ?
O1 Sm2 O18 133.52(15) . . ?
O1 Sm2 O2 122.53(15) . . ?
O1 Sm2 O23 112.34(15) . . ?
O1 Sm2 O21 69.31(15) . . ?
O1 Sm2 N3 63.03(16) . . ?
O5 Sm2 Sm6 36.81(10) . . ?
O5 Sm2 Sm11 101.48(10) . . ?
O5 Sm2 O6 68.95(14) . . ?
O5 Sm2 O1 128.50(15) . . ?
O5 Sm2 O17 145.91(15) . . ?
O5 Sm2 O18 97.89(15) . . ?
O5 Sm2 O2 72.47(14) . . ?
O5 Sm2 O23 75.96(16) . . ?
O5 Sm2 O21 71.27(15) . . ?
O5 Sm2 N3 138.06(16) . . ?
O17 Sm2 Sm6 151.43(11) . . ?
O17 Sm2 Sm11 79.84(11) . . ?
O17 Sm2 O23 70.03(16) . . ?
O17 Sm2 O21 137.78(15) . . ?
O17 Sm2 N3 74.31(17) . . ?
O18 Sm2 Sm6 81.73(11) . . ?
O18 Sm2 Sm11 147.64(11) . . ?
O18 Sm2 O6 140.19(16) . . ?
O18 Sm2 O17 69.70(16) . . ?
O18 Sm2 O2 69.21(15) . . ?
O18 Sm2 O23 72.12(15) . . ?
O18 Sm2 O21 141.07(16) . . ?
O18 Sm2 N3 85.57(17) . . ?
O2 Sm2 Sm6 35.66(10) . . ?
O2 Sm2 Sm11 141.71(10) . . ?
O2 Sm2 O17 126.55(15) . . ?
O2 Sm2 O23 125.08(15) . . ?
O2 Sm2 O21 71.88(15) . . ?
O2 Sm2 N3 69.88(16) . . ?
O23 Sm2 Sm6 102.07(12) . . ?
O23 Sm2 Sm11 87.72(11) . . ?
O21 Sm2 Sm6 67.24(10) . . ?
O21 Sm2 Sm11 70.47(11) . . ?
O21 Sm2 O23 135.39(15) . . ?
N3 Sm2 Sm6 103.90(12) . . ?
N3 Sm2 Sm11 96.75(13) . . ?
N3 Sm2 O23 142.66(17) . . ?
N3 Sm2 O21 80.00(16) . . ?
Sm2 Sm6 Sm15 128.733(12) . . ?
O3 Sm6 Sm2 102.01(10) . . ?
O3 Sm6 Sm15 35.27(10) . . ?
O3 Sm6 O5 133.32(15) . . ?
O3 Sm6 O11 101.02(15) . . ?
O3 Sm6 O20 68.59(15) . . ?
O3 Sm6 O12 140.32(15) . . ?
O3 Sm6 O24 72.02(15) . . ?
O3 Sm6 N6 129.83(17) . . ?
O5 Sm6 Sm2 35.97(10) . . ?
O5 Sm6 Sm15 142.25(11) . . ?
O5 Sm6 O11 125.63(15) . . ?
O5 Sm6 O20 124.93(15) . . ?
O5 Sm6 O24 71.56(15) . . ?
O5 Sm6 N6 70.64(16) . . ?
O4 Sm6 Sm2 137.07(11) . . ?
O4 Sm6 Sm15 34.06(10) . . ?
O4 Sm6 O3 68.82(14) . . ?
O4 Sm6 O5 122.73(15) . . ?
O4 Sm6 O11 69.16(15) . . ?
O4 Sm6 O20 112.26(15) . . ?
O4 Sm6 O12 132.82(15) . . ?
O4 Sm6 O24 70.33(15) . . ?
O4 Sm6 N6 62.48(16) . . ?
O11 Sm6 Sm2 150.58(11) . . ?
O11 Sm6 Sm15 80.09(11) . . ?
O11 Sm6 O20 70.40(16) . . ?
O11 Sm6 O24 138.50(15) . . ?
O11 Sm6 N6 72.86(16) . . ?
O20 Sm6 Sm2 101.59(12) . . ?
O20 Sm6 Sm15 87.53(11) . . ?
O12 Sm6 Sm2 81.73(11) . . ?
O12 Sm6 Sm15 146.95(11) . . ?
O12 Sm6 O5 69.28(15) . . ?
O12 Sm6 O11 68.86(15) . . ?
O12 Sm6 O20 71.95(15) . . ?
O12 Sm6 O24 140.82(15) . . ?
O12 Sm6 N6 85.28(17) . . ?
O2 Sm6 Sm2 36.47(10) . . ?
O2 Sm6 Sm15 102.75(10) . . ?
O2 Sm6 O3 69.34(14) . . ?
O2 Sm6 O5 72.44(14) . . ?
O2 Sm6 O4 130.32(15) . . ?
O2 Sm6 O11 145.13(15) . . ?
O2 Sm6 O20 74.98(15) . . ?
O2 Sm6 O12 96.71(15) . . ?
O2 Sm6 O24 72.24(15) . . ?
O2 Sm6 N6 139.56(16) . . ?
O24 Sm6 Sm2 67.05(11) . . ?
O24 Sm6 Sm15 71.41(11) . . ?
O24 Sm6 O20 135.41(15) . . ?
N6 Sm6 Sm2 105.11(12) . . ?
N6 Sm6 Sm15 96.45(13) . . ?
N6 Sm6 O20 141.74(17) . . ?
N6 Sm6 O24 80.92(17) . . ?
O6 Sm11 Sm2 35.04(10) . . ?
O6 Sm11 O22 85.22(16) . . ?
O6 Sm11 O16 82.53(15) . . ?
O6 Sm11 N1 131.92(16) . . ?
O1 Sm11 Sm2 34.52(10) . . ?
O1 Sm11 O6 69.14(15) . . ?
O1 Sm11 O22 69.75(15) . . ?
O1 Sm11 O16 133.49(16) . . ?
O1 Sm11 O13 79.03(16) . . ?
O1 Sm11 N1 63.29(16) . . ?
O22 Sm11 Sm2 70.86(11) . . ?
O22 Sm11 N1 72.61(17) . . ?
O16 Sm11 Sm2 107.37(11) . . ?
O16 Sm11 O22 71.88(16) . . ?
O16 Sm11 N1 126.66(17) . . ?
O15 Sm11 Sm2 165.92(14) . . ?
O15 Sm11 O6 152.81(16) . . ?
O15 Sm11 O1 136.68(16) . . ?
O15 Sm11 O22 96.12(18) . . ?
O15 Sm11 O16 72.24(17) . . ?
O15 Sm11 O13 89.21(18) . . ?
O15 Sm11 N1 73.45(18) . . ?
O13 Sm11 Sm2 97.31(12) . . ?
O13 Sm11 O6 107.34(17) . . ?
O13 Sm11 O22 139.58(17) . . ?
O13 Sm11 O16 146.32(17) . . ?
O13 Sm11 N1 70.67(17) . . ?
O14 Sm11 Sm2 113.45(13) . . ?
O14 Sm11 O6 84.23(16) . . ?
O14 Sm11 O1 132.64(17) . . ?
O14 Sm11 O22 148.02(17) . . ?
O14 Sm11 O16 76.86(17) . . ?
O14 Sm11 O15 80.40(18) . . ?
O14 Sm11 O13 72.39(17) . . ?
O14 Sm11 N1 134.46(18) . . ?
N1 Sm11 Sm2 96.88(12) . . ?
O3 Sm15 Sm6 35.02(10) . . ?
O3 Sm15 O19 84.76(16) . . ?
O3 Sm15 O8 84.65(15) . . ?
O3 Sm15 N4 131.57(16) . . ?
O9 Sm15 Sm6 96.91(12) . . ?
O9 Sm15 O3 106.33(16) . . ?
O9 Sm15 O19 140.10(17) . . ?
O9 Sm15 O4 78.74(16) . . ?
O9 Sm15 O8 146.97(17) . . ?
O9 Sm15 N4 72.26(17) . . ?
O19 Sm15 Sm6 70.16(11) . . ?
O19 Sm15 N4 72.07(18) . . ?
O4 Sm15 Sm6 34.43(10) . . ?
O4 Sm15 O3 68.95(14) . . ?
O4 Sm15 O19 69.67(15) . . ?
O4 Sm15 O8 133.61(16) . . ?
O4 Sm15 N4 63.28(16) . . ?
O8 Sm15 Sm6 108.40(11) . . ?
O8 Sm15 O19 70.55(17) . . ?
O8 Sm15 N4 123.58(17) . . ?
O7 Sm15 Sm6 165.54(15) . . ?
O7 Sm15 O3 154.57(16) . . ?
O7 Sm15 O9 88.43(18) . . ?
O7 Sm15 O19 97.20(19) . . ?
O7 Sm15 O4 135.49(16) . . ?
O7 Sm15 O8 72.32(17) . . ?
O7 Sm15 N4 72.21(18) . . ?
O10 Sm15 Sm6 113.48(14) . . ?
O10 Sm15 O3 83.93(17) . . ?
O10 Sm15 O9 72.48(18) . . ?
O10 Sm15 O19 147.42(18) . . ?
O10 Sm15 O4 132.61(18) . . ?
O10 Sm15 O8 78.03(19) . . ?
O10 Sm15 O7 80.9(2) . . ?
O10 Sm15 N4 135.73(19) . . ?
N4 Sm15 Sm6 96.57(12) . . ?
Sm11 O6 Sm2 110.05(16) . . ?
C25 O6 Sm2 115.7(4) . . ?
C25 O6 Sm11 131.7(4) . . ?
Sm6 O3 Sm15 109.71(16) . . ?
C12 O3 Sm6 115.2(4) . . ?
C12 O3 Sm15 133.4(4) . . ?
Sm11 O1 Sm2 111.63(17) . . ?
C6 O1 Sm2 119.4(4) . . ?
C6 O1 Sm11 128.3(4) . . ?
Sm2 O5 Sm6 107.22(15) . . ?
C26 O5 Sm2 117.4(4) . . ?
C26 O5 Sm6 131.5(4) . . ?
C33 O9 Sm15 134.5(5) . . ?
C60 O22 Sm11 131.4(4) . . ?
C57 O19 Sm15 132.7(5) . . ?
Sm15 O4 Sm6 111.51(17) . . ?
C19 O4 Sm6 119.8(4) . . ?
C19 O4 Sm15 127.7(4) . . ?
C38 O11 Sm6 133.4(4) . . ?
C58 O20 Sm6 131.5(4) . . ?
C50 O16 Sm11 132.1(5) . . ?
C30 O8 Sm15 131.8(5) . . ?
C53 O17 Sm2 132.9(5) . . ?
C55 O18 Sm2 134.5(5) . . ?
C28 O7 Sm15 134.5(5) . . ?
C48 O15 Sm11 131.5(5) . . ?
C40 O12 Sm6 135.7(4) . . ?
Sm6 O2 Sm2 107.86(16) . . ?
C13 O2 Sm2 131.1(4) . . ?
C13 O2 Sm6 116.7(4) . . ?
C43 O13 Sm11 134.5(5) . . ?
C62 O24 Sm6 125.8(4) . . ?
C35 O10 Sm15 134.9(5) . . ?
C45 O14 Sm11 134.8(5) . . ?
C61 O23 Sm2 130.8(4) . . ?
C59 O21 Sm2 127.1(4) . . ?
C6 N2 N3 110.6(5) . . ?
O1 C6 C5 116.2(6) . . ?
N2 C6 O1 126.5(6) . . ?
N2 C6 C5 117.3(6) . . ?
N2 N3 Sm2 117.5(4) . . ?
C7 N3 Sm2 130.3(5) . . ?
C7 N3 N2 111.4(5) . . ?
C18 N4 Sm15 116.1(4) . . ?
C14 N4 Sm15 127.3(5) . . ?
C14 N4 C18 116.5(6) . . ?
O4 C19 N5 125.4(6) . . ?
O4 C19 C18 117.3(6) . . ?
N5 C19 C18 117.3(6) . . ?
C55 C54 C53 124.8(7) . . ?
C19 N5 N6 110.8(5) . . ?
C5 N1 Sm11 116.2(4) . . ?
C1 N1 Sm11 126.2(5) . . ?
C1 N1 C5 117.5(6) . . ?
O17 C53 C52 116.5(7) . . ?
O17 C53 C54 125.0(7) . . ?
C54 C53 C52 118.5(7) . . ?
N5 N6 Sm6 118.2(4) . . ?
C20 N6 Sm6 128.8(5) . . ?
C20 N6 N5 111.9(5) . . ?
O7 C28 C27 117.1(7) . . ?
O7 C28 C29 124.2(7) . . ?
C29 C28 C27 118.8(7) . . ?
O11 C38 C37 115.6(7) . . ?
O11 C38 C39 125.2(7) . . ?
C39 C38 C37 119.3(7) . . ?
N1 C5 C6 115.7(6) . . ?
N1 C5 C4 121.8(6) . . ?
C4 C5 C6 122.5(6) . . ?
C3 C2 C1 118.4(7) . . ?
C26 C21 C22 119.9(6) . . ?
C26 C21 C20 125.0(6) . . ?
C22 C21 C20 114.9(6) . . ?
O12 C40 C39 124.1(6) . . ?
O12 C40 C41 114.5(6) . . ?
C39 C40 C41 121.4(6) . . ?
N1 C1 C2 123.4(7) . . ?
C38 C39 C40 125.0(7) . . ?
O8 C30 C31 116.0(7) . . ?
O8 C30 C29 124.8(7) . . ?
C29 C30 C31 119.1(7) . . ?
C17 C16 C15 117.8(7) . . ?
O6 C25 C26 118.6(5) . . ?
O6 C25 C24 122.2(6) . . ?
C24 C25 C26 119.2(6) . . ?
C9 C8 C13 119.0(6) . . ?
C9 C8 C7 116.7(6) . . ?
C13 C8 C7 124.2(6) . . ?
O13 C43 C42 117.2(7) . . ?
O13 C43 C44 125.1(7) . . ?
C44 C43 C42 117.7(7) . . ?
C14 C15 C16 118.9(7) . . ?
N4 C18 C19 115.2(6) . . ?
N4 C18 C17 122.9(6) . . ?
C17 C18 C19 121.9(6) . . ?
C10 C9 C8 121.5(6) . . ?
O5 C26 C21 122.6(6) . . ?
O5 C26 C25 118.7(5) . . ?
C21 C26 C25 118.6(6) . . ?
C9 C10 C11 120.1(6) . . ?
C23 C22 C21 120.6(6) . . ?
C50 C49 C48 125.1(7) . . ?
O18 C55 C54 124.0(7) . . ?
O18 C55 C56 116.1(7) . . ?
C54 C55 C56 119.9(7) . . ?
C2 C3 C4 118.9(7) . . ?
O15 C48 C49 125.5(7) . . ?
O15 C48 C47 116.3(8) . . ?
C49 C48 C47 118.1(7) . . ?
C22 C23 C24 120.3(6) . . ?
O2 C13 C8 122.0(6) . . ?
O2 C13 C12 119.1(6) . . ?
C12 C13 C8 118.8(6) . . ?
C5 C4 C3 120.0(7) . . ?
O10 C35 C36 116.6(9) . . ?
O10 C35 C34 124.5(7) . . ?
C34 C35 C36 118.8(9) . . ?
O16 C50 C51 116.7(6) . . ?
O16 C50 C49 123.8(7) . . ?
C49 C50 C51 119.4(6) . . ?
N3 C7 C8 126.1(6) . . ?
N6 C20 C21 126.4(6) . . ?
C18 C17 C16 119.1(7) . . ?
N4 C14 C15 124.6(7) . . ?
O3 C12 C13 118.8(5) . . ?
O3 C12 C11 121.8(6) . . ?
C11 C12 C13 119.4(6) . . ?
C28 C29 C30 126.5(7) . . ?
C10 C11 C12 121.2(6) . . ?
O14 C45 C46 115.8(7) . . ?
O14 C45 C44 124.7(7) . . ?
C44 C45 C46 119.5(8) . . ?
C45 C44 C43 124.6(7) . . ?
O9 C33 C32 116.9(8) . . ?
O9 C33 C34 125.1(8) . . ?
C34 C33 C32 118.0(7) . . ?
C25 C24 C23 121.3(6) . . ?
C33 C34 C35 124.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm2 O6 C25 C26 6.6(7) . . . . ?
Sm2 O6 C25 C24 -173.0(5) . . . . ?
Sm2 O1 C6 N2 -14.5(9) . . . . ?
Sm2 O1 C6 C5 166.0(4) . . . . ?
Sm2 O5 C26 C21 172.4(5) . . . . ?
Sm2 O5 C26 C25 -5.3(7) . . . . ?
Sm2 O17 C53 C52 -161.7(5) . . . . ?
Sm2 O17 C53 C54 18.2(11) . . . . ?
Sm2 O18 C55 C54 -23.0(11) . . . . ?
Sm2 O18 C55 C56 156.0(5) . . . . ?
Sm2 O2 C13 C8 36.7(9) . . . . ?
Sm2 O2 C13 C12 -146.8(5) . . . . ?
Sm2 N3 C7 C8 -12.4(10) . . . . ?
Sm6 O3 C12 C13 -6.7(8) . . . . ?
Sm6 O3 C12 C11 172.6(5) . . . . ?
Sm6 O5 C26 C21 -32.9(9) . . . . ?
Sm6 O5 C26 C25 149.4(4) . . . . ?
Sm6 O4 C19 N5 14.6(9) . . . . ?
Sm6 O4 C19 C18 -164.5(4) . . . . ?
Sm6 O11 C38 C37 160.8(5) . . . . ?
Sm6 O11 C38 C39 -19.2(11) . . . . ?
Sm6 O12 C40 C39 19.6(11) . . . . ?
Sm6 O12 C40 C41 -160.8(5) . . . . ?
Sm6 O2 C13 C8 -169.8(5) . . . . ?
Sm6 O2 C13 C12 6.7(7) . . . . ?
Sm6 N6 C20 C21 16.0(10) . . . . ?
Sm11 O6 C25 C26 -153.2(4) . . . . ?
Sm11 O6 C25 C24 27.2(9) . . . . ?
Sm11 O1 C6 N2 175.9(5) . . . . ?
Sm11 O1 C6 C5 -3.7(8) . . . . ?
Sm11 O16 C50 C51 -164.5(5) . . . . ?
Sm11 O16 C50 C49 16.2(11) . . . . ?
Sm11 O15 C48 C49 -29.3(12) . . . . ?
Sm11 O15 C48 C47 153.9(7) . . . . ?
Sm11 O13 C43 C42 173.4(5) . . . . ?
Sm11 O13 C43 C44 -7.2(11) . . . . ?
Sm11 O14 C45 C46 -161.9(6) . . . . ?
Sm11 O14 C45 C44 19.5(11) . . . . ?
Sm11 N1 C5 C6 5.6(7) . . . . ?
Sm11 N1 C5 C4 -176.9(5) . . . . ?
Sm11 N1 C1 C2 177.6(5) . . . . ?
Sm15 O3 C12 C13 156.9(5) . . . . ?
Sm15 O3 C12 C11 -23.9(10) . . . . ?
Sm15 O9 C33 C32 -173.4(5) . . . . ?
Sm15 O9 C33 C34 7.6(13) . . . . ?
Sm15 O4 C19 N5 -177.4(5) . . . . ?
Sm15 O4 C19 C18 3.5(9) . . . . ?
Sm15 O8 C30 C31 170.7(5) . . . . ?
Sm15 O8 C30 C29 -12.3(11) . . . . ?
Sm15 O7 C28 C27 -159.3(7) . . . . ?
Sm15 O7 C28 C29 21.1(14) . . . . ?
Sm15 O10 C35 C36 161.2(6) . . . . ?
Sm15 O10 C35 C34 -19.9(13) . . . . ?
Sm15 N4 C18 C19 -6.6(7) . . . . ?
Sm15 N4 C18 C17 175.2(5) . . . . ?
Sm15 N4 C14 C15 -177.0(6) . . . . ?
O6 C25 C26 O5 -1.0(9) . . . . ?
O6 C25 C26 C21 -178.8(6) . . . . ?
O6 C25 C24 C23 -177.9(6) . . . . ?
O3 C12 C11 C10 179.9(6) . . . . ?
O1 C6 C5 N1 -2.0(9) . . . . ?
O1 C6 C5 C4 -179.5(6) . . . . ?
O9 C33 C34 C35 7.6(14) . . . . ?
O4 C19 N5 N6 0.3(10) . . . . ?
O4 C19 C18 N4 2.8(9) . . . . ?
O4 C19 C18 C17 -179.0(6) . . . . ?
O11 C38 C39 C40 -6.0(12) . . . . ?
O8 C30 C29 C28 -6.7(14) . . . . ?
O7 C28 C29 C30 3.0(15) . . . . ?
O12 C40 C39 C38 6.5(12) . . . . ?
O2 C13 C12 O3 0.1(9) . . . . ?
O2 C13 C12 C11 -179.2(6) . . . . ?
O13 C43 C44 C45 -6.5(13) . . . . ?
O10 C35 C34 C33 -1.7(14) . . . . ?
O14 C45 C44 C43 0.7(13) . . . . ?
N2 C6 C5 N1 178.4(6) . . . . ?
N2 C6 C5 C4 0.9(10) . . . . ?
N2 N3 C7 C8 177.8(6) . . . . ?
C37 C38 C39 C40 174.0(7) . . . . ?
C6 N2 N3 Sm2 13.0(7) . . . . ?
C6 N2 N3 C7 -175.8(6) . . . . ?
C6 C5 C4 C3 176.4(7) . . . . ?
N3 N2 C6 O1 0.4(9) . . . . ?
N3 N2 C6 C5 179.9(5) . . . . ?
N4 C18 C17 C16 2.5(11) . . . . ?
C19 N5 N6 Sm6 -14.2(7) . . . . ?
C19 N5 N6 C20 176.3(6) . . . . ?
C19 C18 C17 C16 -175.5(7) . . . . ?
C31 C30 C29 C28 170.2(8) . . . . ?
N5 C19 C18 N4 -176.4(6) . . . . ?
N5 C19 C18 C17 1.8(10) . . . . ?
N5 N6 C20 C21 -175.9(6) . . . . ?
N1 C5 C4 C3 -0.9(11) . . . . ?
C53 C54 C55 O18 -5.9(13) . . . . ?
C53 C54 C55 C56 175.2(8) . . . . ?
C36 C35 C34 C33 177.2(9) . . . . ?
C5 N1 C1 C2 0.5(11) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C21 C22 C23 C24 2.9(11) . . . . ?
C1 N1 C5 C6 -177.0(6) . . . . ?
C1 N1 C5 C4 0.5(10) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C42 C43 C44 C45 172.9(8) . . . . ?
C16 C15 C14 N4 1.8(12) . . . . ?
C8 C9 C10 C11 -2.3(11) . . . . ?
C8 C13 C12 O3 176.7(6) . . . . ?
C8 C13 C12 C11 -2.6(10) . . . . ?
C27 C28 C29 C30 -176.6(9) . . . . ?
C46 C45 C44 C43 -177.8(8) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C18 N4 C14 C15 -1.0(11) . . . . ?
C18 C19 N5 N6 179.5(6) . . . . ?
C9 C8 C13 O2 -179.9(6) . . . . ?
C9 C8 C13 C12 3.6(10) . . . . ?
C9 C8 C7 N3 168.5(7) . . . . ?
C9 C10 C11 C12 3.3(11) . . . . ?
C26 C21 C22 C23 0.4(10) . . . . ?
C26 C21 C20 N6 13.4(11) . . . . ?
C26 C25 C24 C23 2.5(10) . . . . ?
C22 C21 C26 O5 180.0(6) . . . . ?
C22 C21 C26 C25 -2.3(9) . . . . ?
C22 C21 C20 N6 -172.3(7) . . . . ?
C22 C23 C24 C25 -4.4(11) . . . . ?
C55 C54 C53 O17 7.7(13) . . . . ?
C55 C54 C53 C52 -172.4(8) . . . . ?
C3 C2 C1 N1 -1.1(11) . . . . ?
C48 C49 C50 O16 5.7(13) . . . . ?
C48 C49 C50 C51 -173.5(8) . . . . ?
C13 C8 C9 C10 -1.2(11) . . . . ?
C13 C8 C7 N3 -16.4(11) . . . . ?
C13 C12 C11 C10 -0.9(11) . . . . ?
C50 C49 C48 O15 0.5(14) . . . . ?
C50 C49 C48 C47 177.3(9) . . . . ?
C7 C8 C9 C10 174.2(7) . . . . ?
C7 C8 C13 O2 5.1(10) . . . . ?
C7 C8 C13 C12 -171.4(6) . . . . ?
C20 C21 C26 O5 -5.9(10) . . . . ?
C20 C21 C26 C25 171.8(6) . . . . ?
C20 C21 C22 C23 -174.2(6) . . . . ?
C17 C16 C15 C14 -0.4(11) . . . . ?
C14 N4 C18 C19 177.0(6) . . . . ?
C14 N4 C18 C17 -1.2(10) . . . . ?
C32 C33 C34 C35 -171.5(8) . . . . ?
C24 C25 C26 O5 178.7(6) . . . . ?
C24 C25 C26 C21 0.9(9) . . . . ?
C41 C40 C39 C38 -173.1(8) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 1949170'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H62 Lu4 N6 O20, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H66 Cl4 Lu4 N6 O20'
_chemical_formula_weight         2008.84
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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                   8.5600(4)
_cell_length_b                   14.0982(7)
_cell_length_c                   14.3191(6)
_cell_angle_alpha                96.775(2)
_cell_angle_beta                 94.875(2)
_cell_angle_gamma                101.833(2)
_cell_volume                     1668.87(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.334
_exptl_absorpt_coefficient_mu    6.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.6150.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31259
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5844
_reflns_number_total             6865
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6865
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.041
_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)+(0.0157P)²+12.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0691
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H10B_$1-H7_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O10(H10A,H10B)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C4(H4), C7(H7), C11(H11), C21(H21), C9(H9), C26(H26), C3(H3),
 C1(H1), C10(H10), C2(H2)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Lu2 Lu 0.08770(2) 0.40119(2) 0.94386(2) 0.01182(6) Uani 1 1 d . . . . .
Lu1 Lu -0.11604(3) 0.72153(2) 1.29425(2) 0.01669(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5131(4) 0.2256(3) 1.22956(18) 0.0939(10) Uani 1 1 d . . . . .
O5 O -0.0069(4) 0.3394(3) 1.0744(3) 0.0191(8) Uani 1 1 d . . . . .
O6 O -0.1521(4) 0.5683(3) 1.3309(3) 0.0206(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6223(7) 0.1017(3) 1.0889(3) 0.166(2) Uani 1 1 d . . . . .
O3 O 0.0490(4) 0.6519(3) 1.2022(2) 0.0142(7) Uani 1 1 d . . . . .
O1 O 0.2655(4) 0.3555(3) 0.8414(2) 0.0159(8) Uani 1 1 d . . . . .
O4 O 0.0617(5) 0.2335(3) 0.9199(3) 0.0229(8) Uani 1 1 d . . . . .
O10 O 0.1762(4) 0.5338(3) 0.8598(2) 0.0164(7) Uani 1 1 d . . . . .
H10A H 0.089460 0.557057 0.828917 0.025 Uiso 1 1 d GR . . . .
H10B H 0.230751 0.517282 0.805519 0.025 Uiso 1 1 d DGR . . . .
O2 O 0.1357(4) 0.5337(2) 1.0636(2) 0.0118(7) Uani 1 1 d . . . . .
O9 O -0.0288(5) 0.8804(3) 1.2928(3) 0.0281(9) Uani 1 1 d . . . . .
O8 O 0.0856(5) 0.7703(3) 1.4139(3) 0.0261(9) Uani 1 1 d . . . . .
O7 O -0.2416(5) 0.7300(3) 1.4252(3) 0.0249(9) Uani 1 1 d . . . . .
N3 N 0.3463(5) 0.4038(3) 1.0195(3) 0.0150(9) Uani 1 1 d . . . . .
N1 N 0.3638(6) 0.2158(3) 0.7406(3) 0.0237(10) Uani 1 1 d . . . . .
C23 C -0.3581(8) 0.7093(5) 1.5675(4) 0.0352(15) Uani 1 1 d . . . . .
H23A H -0.311635 0.778762 1.589189 0.053 Uiso 1 1 calc GR . . . .
H23B H -0.345672 0.671487 1.619766 0.053 Uiso 1 1 calc GR . . . .
H23C H -0.472447 0.700818 1.545846 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.0939(8) 0.1956(4) 1.0757(4) 0.0273(13) Uani 1 1 d . . . . .
H16 H 0.131933 0.152960 1.114391 0.033 Uiso 1 1 calc R . . . .
N2 N 0.4382(5) 0.3451(3) 0.9710(3) 0.0179(9) Uani 1 1 d . . . . .
C6 C 0.3840(6) 0.3242(4) 0.8824(4) 0.0162(11) Uani 1 1 d . . . . .
C4 C 0.5939(6) 0.2253(4) 0.8526(4) 0.0188(11) Uani 1 1 d . . . . .
H4 H 0.654232 0.253773 0.911628 0.023 Uiso 1 1 calc R . . . .
C20 C -0.1852(7) 0.5319(4) 1.4064(4) 0.0220(12) Uani 1 1 d . . . . .
C12 C 0.1680(6) 0.6055(4) 1.2240(4) 0.0143(10) Uani 1 1 d . . . . .
C7 C 0.4139(6) 0.4407(4) 1.1036(4) 0.0164(11) Uani 1 1 d . . . . .
H7 H 0.515592 0.427691 1.122522 0.020 Uiso 1 1 calc DR . . . .
C11 C 0.2470(6) 0.6173(4) 1.3149(4) 0.0182(11) Uani 1 1 d . . . . .
H11 H 0.212649 0.656246 1.364536 0.022 Uiso 1 1 calc R . . . .
C15 C 0.0953(7) 0.1765(4) 0.9767(5) 0.0249(13) Uani 1 1 d . . . . .
C27 C 0.0500(8) 0.9515(4) 1.3524(5) 0.0292(14) Uani 1 1 d . . . . .
C13 C 0.2154(6) 0.5444(4) 1.1503(4) 0.0128(10) Uani 1 1 d . . . . .
C25 C 0.1558(7) 0.8523(5) 1.4596(5) 0.0310(15) Uani 1 1 d . . . . .
C21 C -0.2422(7) 0.5796(5) 1.4829(4) 0.0285(14) Uani 1 1 d . . . . .
H21 H -0.261820 0.546047 1.535969 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4253(6) 0.5168(4) 1.2638(4) 0.0172(11) Uani 1 1 d . . . . .
H9 H 0.514587 0.488275 1.277154 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4531(6) 0.2535(4) 0.8238(4) 0.0170(11) Uani 1 1 d . . . . .
C26 C 0.1382(8) 0.9421(5) 1.4353(5) 0.0344(16) Uani 1 1 d . . . . .
H26 H 0.188692 0.999687 1.477192 0.041 Uiso 1 1 calc R . . . .
C18 C 0.0285(9) 0.2855(5) 1.2235(4) 0.0366(16) Uani 1 1 d . . . . .
H18A H 0.088915 0.350670 1.252386 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.074003 0.235520 1.251374 0.055 Uiso 1 1 calc GR . . . .
H18C H -0.084229 0.278078 1.235180 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.0392(7) 0.2738(4) 1.1183(4) 0.0217(12) Uani 1 1 d . . . . .
C8 C 0.3460(6) 0.5003(4) 1.1710(4) 0.0148(10) Uani 1 1 d . . . . .
C3 C 0.6447(7) 0.1555(4) 0.7943(5) 0.0282(14) Uani 1 1 d . . . . .
H3 H 0.741373 0.135594 0.811653 0.034 Uiso 1 1 calc R . . . .
C1 C 0.4138(8) 0.1470(5) 0.6853(4) 0.0302(14) Uani 1 1 d . . . . .
H1 H 0.351308 0.119124 0.626801 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3756(6) 0.5733(4) 1.3347(4) 0.0204(12) Uani 1 1 d . . . . .
H10 H 0.428461 0.582585 1.397268 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1401(9) 0.0838(5) 0.9345(5) 0.0387(17) Uani 1 1 d . . . . .
H14A H 0.046991 0.041739 0.894681 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.173964 0.049110 0.985390 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.228506 0.100236 0.895902 0.058 Uiso 1 1 calc GR . . . .
C22 C -0.2724(7) 0.6737(5) 1.4867(4) 0.0247(13) Uani 1 1 d . . . . .
C2 C 0.5506(8) 0.1150(5) 0.7091(5) 0.0325(15) Uani 1 1 d . . . . .
H2 H 0.580962 0.065621 0.667987 0.039 Uiso 1 1 calc R . . . .
C19 C -0.1690(8) 0.4275(5) 1.4075(5) 0.0322(14) Uani 1 1 d . . . . .
H19A H -0.243770 0.384791 1.356763 0.048 Uiso 1 1 calc GR . . . .
H19B H -0.193836 0.407180 1.468719 0.048 Uiso 1 1 calc GR . . . .
H19C H -0.058735 0.422622 1.397907 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.2696(10) 0.8488(6) 1.5452(6) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.214207 0.804470 1.585613 0.089 Uiso 1 1 calc GR . . . .
H24B H 0.305559 0.914575 1.580946 0.089 Uiso 1 1 calc GR . . . .
H24C H 0.362717 0.825117 1.524600 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.0490(11) 1.0530(5) 1.3277(6) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.130649 1.070592 1.285020 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.072738 1.100322 1.385632 0.074 Uiso 1 1 calc GR . . . .
H28C H -0.057047 1.053668 1.296371 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.5598(13) 0.2032(8) 1.1135(6) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.463137 0.200924 1.069434 0.081 Uiso 1 1 calc R . . . .
H29B H 0.644096 0.258766 1.102042 0.081 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
Lu2 Lu2 3.6974(4) 2_567 ?
Lu2 Lu1 3.6875(3) 2_567 ?
Lu2 O5 2.293(4) . ?
Lu2 O3 2.271(3) 2_567 ?
Lu2 O1 2.332(3) . ?
Lu2 O4 2.310(4) . ?
Lu2 O10 2.371(4) . ?
Lu2 O2 2.325(3) . ?
Lu2 O2 2.284(3) 2_567 ?
Lu2 N3 2.372(4) . ?
Lu1 O6 2.250(4) . ?
Lu1 O3 2.298(3) . ?
Lu1 O1 2.259(4) 2_567 ?
Lu1 O9 2.214(4) . ?
Lu1 O8 2.263(4) . ?
Lu1 O7 2.242(4) . ?
Lu1 N1 2.494(5) 2_567 ?
Cl2 C29 1.750(9) . ?
O5 C17 1.285(7) . ?
O6 C20 1.278(7) . ?
Cl1 C29 1.639(10) . ?
O3 C12 1.353(6) . ?
O1 C6 1.309(6) . ?
O4 C15 1.265(7) . ?
O2 C13 1.342(6) . ?
O9 C27 1.269(7) . ?
O8 C25 1.263(7) . ?
O7 C22 1.263(7) . ?
N3 N2 1.417(6) . ?
N3 C7 1.292(7) . ?
N1 C5 1.347(7) . ?
N1 C1 1.341(7) . ?
C23 C22 1.511(8) . ?
C16 C15 1.412(9) . ?
C16 C17 1.382(8) . ?
N2 C6 1.291(7) . ?
C6 C5 1.475(7) . ?
C4 C5 1.389(7) . ?
C4 C3 1.378(8) . ?
C20 C21 1.395(8) . ?
C20 C19 1.508(8) . ?
C12 C11 1.390(7) . ?
C12 C13 1.422(7) . ?
C7 C8 1.442(7) . ?
C11 C10 1.396(8) . ?
C15 C14 1.511(8) . ?
C27 C26 1.386(9) . ?
C27 C28 1.516(9) . ?
C13 C8 1.412(7) . ?
C25 C26 1.386(10) . ?
C25 C24 1.511(9) . ?
C21 C22 1.399(9) . ?
C9 C8 1.410(7) . ?
C9 C10 1.367(8) . ?
C18 C17 1.509(8) . ?
C3 C2 1.394(9) . ?
C1 C2 1.370(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Lu1 Lu2 Lu2 139.431(10) 2_567 2_567 ?
O5 Lu2 Lu2 77.12(9) . 2_567 ?
O5 Lu2 Lu1 131.01(9) . 2_567 ?
O5 Lu2 O1 132.29(13) . . ?
O5 Lu2 O4 71.72(13) . . ?
O5 Lu2 O10 151.62(13) . . ?
O5 Lu2 O2 74.28(13) . . ?
O5 Lu2 N3 85.50(14) . . ?
O3 Lu2 Lu2 107.53(9) 2_567 2_567 ?
O3 Lu2 Lu1 36.43(9) 2_567 2_567 ?
O3 Lu2 O5 120.60(13) 2_567 . ?
O3 Lu2 O1 71.48(12) 2_567 . ?
O3 Lu2 O4 73.85(13) 2_567 . ?
O3 Lu2 O10 77.48(13) 2_567 . ?
O3 Lu2 O2 140.85(12) 2_567 . ?
O3 Lu2 O2 72.42(12) 2_567 2_567 ?
O3 Lu2 N3 136.83(13) 2_567 . ?
O1 Lu2 Lu2 147.78(9) . 2_567 ?
O1 Lu2 Lu1 35.89(9) . 2_567 ?
O1 Lu2 O10 71.95(12) . . ?
O1 Lu2 N3 65.85(13) . . ?
O4 Lu2 Lu2 143.41(10) . 2_567 ?
O4 Lu2 Lu1 60.70(10) . 2_567 ?
O4 Lu2 O1 68.47(13) . . ?
O4 Lu2 O10 136.63(13) . . ?
O4 Lu2 O2 141.70(13) . . ?
O4 Lu2 N3 84.65(14) . . ?
O10 Lu2 Lu2 76.40(8) . 2_567 ?
O10 Lu2 Lu1 76.90(8) . 2_567 ?
O10 Lu2 N3 94.98(14) . . ?
O2 Lu2 Lu2 37.05(8) 2_567 2_567 ?
O2 Lu2 Lu2 36.29(8) . 2_567 ?
O2 Lu2 Lu1 154.48(9) . 2_567 ?
O2 Lu2 Lu1 108.11(8) 2_567 2_567 ?
O2 Lu2 O5 85.13(13) 2_567 . ?
O2 Lu2 O1 127.97(12) . . ?
O2 Lu2 O1 137.98(12) 2_567 . ?
O2 Lu2 O4 120.05(13) 2_567 . ?
O2 Lu2 O10 79.90(12) 2_567 . ?
O2 Lu2 O10 78.37(12) . . ?
O2 Lu2 O2 73.35(13) 2_567 . ?
O2 Lu2 N3 148.87(13) 2_567 . ?
O2 Lu2 N3 75.54(13) . . ?
N3 Lu2 Lu2 111.83(10) . 2_567 ?
N3 Lu2 Lu1 100.41(10) . 2_567 ?
O6 Lu1 Lu2 83.01(9) . 2_567 ?
O6 Lu1 O3 76.74(13) . . ?
O6 Lu1 O1 82.49(14) . 2_567 ?
O6 Lu1 O8 89.43(14) . . ?
O6 Lu1 N1 116.46(15) . 2_567 ?
O3 Lu1 Lu2 35.93(8) . 2_567 ?
O3 Lu1 N1 134.08(14) . 2_567 ?
O1 Lu1 Lu2 37.25(9) 2_567 2_567 ?
O1 Lu1 O3 72.34(12) 2_567 . ?
O1 Lu1 O8 162.39(13) 2_567 . ?
O1 Lu1 N1 66.81(14) 2_567 2_567 ?
O9 Lu1 Lu2 106.78(11) . 2_567 ?
O9 Lu1 O6 163.91(15) . . ?
O9 Lu1 O3 103.46(14) . . ?
O9 Lu1 O1 113.11(14) . 2_567 ?
O9 Lu1 O8 74.49(15) . . ?
O9 Lu1 O7 98.27(15) . . ?
O9 Lu1 N1 75.26(16) . 2_567 ?
O8 Lu1 Lu2 126.34(10) . 2_567 ?
O8 Lu1 O3 90.62(13) . . ?
O8 Lu1 N1 130.67(15) . 2_567 ?
O7 Lu1 Lu2 150.10(11) . 2_567 ?
O7 Lu1 O6 76.75(14) . . ?
O7 Lu1 O3 150.16(14) . . ?
O7 Lu1 O1 117.17(14) . 2_567 ?
O7 Lu1 O8 75.67(15) . . ?
O7 Lu1 N1 71.24(15) . 2_567 ?
N1 Lu1 Lu2 99.30(11) 2_567 2_567 ?
C17 O5 Lu2 128.3(3) . . ?
C20 O6 Lu1 132.8(4) . . ?
Lu2 O3 Lu1 107.64(14) 2_567 . ?
C12 O3 Lu2 114.6(3) . 2_567 ?
C12 O3 Lu1 131.9(3) . . ?
Lu1 O1 Lu2 106.86(14) 2_567 . ?
C6 O1 Lu2 114.4(3) . . ?
C6 O1 Lu1 123.8(3) . 2_567 ?
C15 O4 Lu2 129.9(4) . . ?
Lu2 O2 Lu2 106.65(13) 2_567 . ?
C13 O2 Lu2 129.1(3) . . ?
C13 O2 Lu2 115.0(3) . 2_567 ?
C27 O9 Lu1 135.1(4) . . ?
C25 O8 Lu1 134.1(4) . . ?
C22 O7 Lu1 133.8(4) . . ?
N2 N3 Lu2 116.4(3) . . ?
C7 N3 Lu2 131.1(3) . . ?
C7 N3 N2 112.0(4) . . ?
C5 N1 Lu1 116.5(3) . 2_567 ?
C1 N1 Lu1 126.0(4) . 2_567 ?
C1 N1 C5 117.4(5) . . ?
C17 C16 C15 122.5(5) . . ?
C6 N2 N3 110.4(4) . . ?
O1 C6 C5 117.0(5) . . ?
N2 C6 O1 125.3(5) . . ?
N2 C6 C5 117.5(5) . . ?
C3 C4 C5 119.0(5) . . ?
O6 C20 C21 124.8(6) . . ?
O6 C20 C19 115.8(5) . . ?
C21 C20 C19 119.3(5) . . ?
O3 C12 C11 122.3(5) . . ?
O3 C12 C13 118.3(4) . . ?
C11 C12 C13 119.3(5) . . ?
N3 C7 C8 124.7(5) . . ?
C12 C11 C10 121.4(5) . . ?
O4 C15 C16 123.7(5) . . ?
O4 C15 C14 116.9(6) . . ?
C16 C15 C14 119.4(6) . . ?
O9 C27 C26 124.8(6) . . ?
O9 C27 C28 116.2(6) . . ?
C26 C27 C28 119.0(6) . . ?
O2 C13 C12 117.8(4) . . ?
O2 C13 C8 123.3(4) . . ?
C8 C13 C12 118.8(4) . . ?
O8 C25 C26 124.9(6) . . ?
O8 C25 C24 115.6(6) . . ?
C26 C25 C24 119.5(6) . . ?
C20 C21 C22 124.2(6) . . ?
C10 C9 C8 121.0(5) . . ?
N1 C5 C6 113.6(5) . . ?
N1 C5 C4 122.8(5) . . ?
C4 C5 C6 123.5(5) . . ?
C25 C26 C27 122.8(6) . . ?
O5 C17 C16 124.7(5) . . ?
O5 C17 C18 115.5(5) . . ?
C16 C17 C18 119.9(5) . . ?
C13 C8 C7 125.7(5) . . ?
C9 C8 C7 114.5(5) . . ?
C9 C8 C13 119.7(5) . . ?
C4 C3 C2 118.2(5) . . ?
N1 C1 C2 123.2(6) . . ?
C9 C10 C11 119.7(5) . . ?
O7 C22 C23 116.8(6) . . ?
O7 C22 C21 125.2(5) . . ?
C21 C22 C23 117.9(6) . . ?
C1 C2 C3 119.3(5) . . ?
Cl1 C29 Cl2 114.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu2 O5 C17 C16 -33.1(8) . . . . ?
Lu2 O5 C17 C18 147.7(4) . . . . ?
Lu2 O3 C12 C11 -169.7(4) 2_567 . . . ?
Lu2 O3 C12 C13 11.9(6) 2_567 . . . ?
Lu2 O1 C6 N2 -23.4(7) . . . . ?
Lu2 O1 C6 C5 151.9(4) . . . . ?
Lu2 O4 C15 C16 27.7(8) . . . . ?
Lu2 O4 C15 C14 -151.9(4) . . . . ?
Lu2 O2 C13 C12 -8.7(6) 2_567 . . . ?
Lu2 O2 C13 C12 -150.5(3) . . . . ?
Lu2 O2 C13 C8 31.2(7) . . . . ?
Lu2 O2 C13 C8 173.0(4) 2_567 . . . ?
Lu2 N3 N2 C6 19.4(5) . . . . ?
Lu2 N3 C7 C8 -6.5(8) . . . . ?
Lu1 O6 C20 C21 14.6(9) . . . . ?
Lu1 O6 C20 C19 -169.0(4) . . . . ?
Lu1 O3 C12 C11 -20.6(7) . . . . ?
Lu1 O3 C12 C13 160.9(3) . . . . ?
Lu1 O1 C6 N2 -156.6(4) 2_567 . . . ?
Lu1 O1 C6 C5 18.6(6) 2_567 . . . ?
Lu1 O9 C27 C26 15.9(10) . . . . ?
Lu1 O9 C27 C28 -166.0(5) . . . . ?
Lu1 O8 C25 C26 -10.6(10) . . . . ?
Lu1 O8 C25 C24 171.0(5) . . . . ?
Lu1 O7 C22 C23 178.4(4) . . . . ?
Lu1 O7 C22 C21 -5.6(9) . . . . ?
Lu1 N1 C5 C6 2.1(6) 2_567 . . . ?
Lu1 N1 C5 C4 179.9(4) 2_567 . . . ?
Lu1 N1 C1 C2 -179.3(5) 2_567 . . . ?
O6 C20 C21 C22 0.7(10) . . . . ?
O3 C12 C11 C10 -176.2(5) . . . . ?
O3 C12 C13 O2 -2.1(7) . . . . ?
O3 C12 C13 C8 176.2(4) . . . . ?
O1 C6 C5 N1 -12.4(7) . . . . ?
O1 C6 C5 C4 169.8(5) . . . . ?
O2 C13 C8 C7 1.5(8) . . . . ?
O2 C13 C8 C9 178.8(5) . . . . ?
O9 C27 C26 C25 3.3(11) . . . . ?
O8 C25 C26 C27 -5.5(11) . . . . ?
N3 N2 C6 O1 2.6(7) . . . . ?
N3 N2 C6 C5 -172.6(4) . . . . ?
N3 C7 C8 C13 -14.2(9) . . . . ?
N3 C7 C8 C9 168.4(5) . . . . ?
N1 C1 C2 C3 -0.5(11) . . . . ?
N2 N3 C7 C8 -177.4(5) . . . . ?
N2 C6 C5 N1 163.2(5) . . . . ?
N2 C6 C5 C4 -14.6(8) . . . . ?
C4 C3 C2 C1 1.4(10) . . . . ?
C20 C21 C22 O7 -5.4(10) . . . . ?
C20 C21 C22 C23 170.6(6) . . . . ?
C12 C11 C10 C9 -0.3(8) . . . . ?
C12 C13 C8 C7 -176.7(5) . . . . ?
C12 C13 C8 C9 0.5(7) . . . . ?
C7 N3 N2 C6 -168.2(5) . . . . ?
C11 C12 C13 O2 179.4(5) . . . . ?
C11 C12 C13 C8 -2.3(7) . . . . ?
C15 C16 C17 O5 -4.0(10) . . . . ?
C15 C16 C17 C18 175.2(6) . . . . ?
C13 C12 C11 C10 2.3(8) . . . . ?
C5 N1 C1 C2 -0.8(10) . . . . ?
C5 C4 C3 C2 -1.0(9) . . . . ?
C17 C16 C15 O4 6.9(10) . . . . ?
C17 C16 C15 C14 -173.5(6) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C3 C4 C5 N1 -0.4(8) . . . . ?
C3 C4 C5 C6 177.2(5) . . . . ?
C1 N1 C5 C6 -176.5(5) . . . . ?
C1 N1 C5 C4 1.3(8) . . . . ?
C10 C9 C8 C7 179.0(5) . . . . ?
C10 C9 C8 C13 1.4(8) . . . . ?
C19 C20 C21 C22 -175.5(6) . . . . ?
C24 C25 C26 C27 172.8(7) . . . . ?
C28 C27 C26 C25 -174.8(6) . . . . ?

_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_8
_database_code_depnum_ccdc_archive 'CCDC 1949168'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 N6 O24 Tm4, 2(C H4 O)'
_chemical_formula_sum            'C64 H90 N6 O26 Tm4'
_chemical_formula_weight         2035.13
_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'
Tm Tm -0.3139 5.2483 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8499(11)
_cell_length_b                   15.0852(12)
_cell_length_c                   17.2237(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.221(2)
_cell_angle_gamma                90
_cell_volume                     3808.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    4.692
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.32
_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  0.0853
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5173
_reflns_number_total             7817
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.030
_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)+(0.0915P)²+27.9360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H10
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 H13-H32B
 2.15 with sigma of 0.02
 O9-H13
 2.1 with sigma of 0.02
 C31-H10
 1.929942 with sigma of 0.02
 Tm2-H10
 3.011078 with sigma of 0.02
 C29-H11
 1.905868 with sigma of 0.02
 Tm1-H11
 3.113542 with sigma of 0.02
 C30-H12
 1.901591 with sigma of 0.02
 Tm1-H12
 3.145765 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C21(H21), C3(H3), C9(H9), C4(H4), C7(H7), C10(H10A), C2(H2),
 C26(H26), C1(H1), C11(H11A)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C18(H18A,
 H18B,H18C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
3.c Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Tm1 Tm 0.45094(3) 0.60902(4) -0.04965(3) 0.05363(18) Uani 1 1 d D . . . .
Tm2 Tm 0.50417(3) 0.28384(4) 0.24918(3) 0.05529(18) Uani 1 1 d D . . . .
O1 O 0.5081(4) 0.7350(5) -0.1117(4) 0.0443(16) Uani 1 1 d . . . . .
O3 O 0.5430(5) 0.4189(5) 0.1869(4) 0.0486(17) Uani 1 1 d . . . . .
O6 O 0.4327(5) 0.3799(5) 0.3258(4) 0.058(2) Uani 1 1 d . . . . .
O9 O 0.6277(5) 0.3274(5) 0.3516(4) 0.0471(16) Uani 1 1 d D . . . .
O2 O 0.5281(4) 0.5448(5) 0.0716(4) 0.0441(16) Uani 1 1 d . . . . .
O7 O 0.3451(4) 0.2647(5) 0.2120(4) 0.0494(17) Uani 1 1 d . . . . .
O10 O 0.6501(5) 0.2251(6) 0.2163(4) 0.0572(19) Uani 1 1 d D . . . .
H10 H 0.661(4) 0.234(7) 0.169(2) 0.086 Uiso 1 1 d DR . . . .
O11 O 0.2950(5) 0.5558(6) -0.1244(4) 0.0540(19) Uani 1 1 d D . . . .
H11 H 0.2918(17) 0.541(7) -0.174(2) 0.081 Uiso 1 1 d DR . . . .
O4 O 0.3406(4) 0.7314(5) -0.0618(4) 0.0513(18) Uani 1 1 d . . . . .
O12 O 0.6186(5) 0.5844(5) -0.0633(4) 0.0529(19) Uani 1 1 d D . . . .
H12 H 0.6378(14) 0.533(2) -0.078(5) 0.079 Uiso 1 1 d DR . . . .
O5 O 0.3481(4) 0.5924(5) 0.0445(4) 0.0482(17) Uani 1 1 d . . . . .
C6 C 0.5286(6) 0.8079(7) -0.0711(6) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.4983(5) 0.1918(5) 0.3578(4) 0.0574(19) Uani 1 1 d . . . . .
N2 N 0.5387(5) 0.8148(6) 0.0049(5) 0.048(2) Uani 1 1 d . . . . .
C16 C 0.2814(7) 0.7297(9) 0.0583(7) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.253121 0.765253 0.093096 0.070 Uiso 1 1 calc R . . . .
C5 C 0.5399(6) 0.8898(7) -0.1163(6) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.2598(9) 0.8602(10) -0.0359(7) 0.072(4) Uani 1 1 d . . . . .
H14A H 0.310588 0.902336 -0.031504 0.109 Uiso 1 1 calc GR . . . .
H14B H 0.217545 0.878247 -0.000564 0.109 Uiso 1 1 calc GR . . . .
H14C H 0.227601 0.859410 -0.090211 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.2766(8) 0.3826(8) 0.2708(7) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.221345 0.414548 0.269800 0.070 Uiso 1 1 calc R . . . .
C8 C 0.5346(6) 0.6615(7) 0.1676(5) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.5267(5) 0.8808(5) -0.1945(5) 0.0447(19) Uani 1 1 d . . . . .
C25 C 0.5220(7) 0.2029(8) 0.4306(7) 0.056(3) Uani 1 1 d . . . . .
C3 C 0.5693(7) 1.0446(7) -0.1239(7) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.584245 1.100342 -0.099590 0.063 Uiso 1 1 calc R . . . .
C30 C 0.6953(7) 0.6286(8) -0.0197(8) 0.066(3) Uani 1 1 d D . . . .
H30A H 0.750489 0.612481 -0.040937 0.099 Uiso 1 1 calc GR . . . .
H30B H 0.702101 0.610763 0.035655 0.099 Uiso 1 1 calc GR . . . .
H30C H 0.686068 0.692824 -0.023842 0.099 Uiso 1 1 calc GR . . . .
C31 C 0.7320(8) 0.1932(11) 0.2649(8) 0.087(5) Uani 1 1 d D . . . .
H31A H 0.749075 0.135786 0.245005 0.131 Uiso 1 1 calc GR . . . .
H31B H 0.720897 0.186423 0.319157 0.131 Uiso 1 1 calc GR . . . .
H31C H 0.781514 0.235811 0.263494 0.131 Uiso 1 1 calc GR . . . .
C9 C 0.5398(7) 0.6845(8) 0.2488(6) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.540213 0.745183 0.263438 0.063 Uiso 1 1 calc R . . . .
C4 C 0.5625(6) 0.9708(7) -0.0805(7) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.573315 0.974592 -0.024738 0.061 Uiso 1 1 calc R . . . .
C29 C 0.2046(7) 0.5657(10) -0.1076(7) 0.067(4) Uani 1 1 d D . . . .
H29A H 0.162566 0.529955 -0.144668 0.101 Uiso 1 1 calc GR . . . .
H29B H 0.186647 0.628180 -0.112844 0.101 Uiso 1 1 calc GR . . . .
H29C H 0.202521 0.545712 -0.053787 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.5379(6) 0.7348(7) 0.1153(6) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.551506 0.791384 0.138424 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5416(7) 0.5048(7) 0.2072(6) 0.048(3) Uani 1 1 d . . . . .
C10 C 0.5443(7) 0.6208(8) 0.3056(6) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.545344 0.637233 0.359022 0.062 Uiso 1 1 calc R . . . .
C27 C 0.6383(7) 0.3188(7) 0.4263(6) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.5337(6) 0.5707(7) 0.1476(6) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.7158(8) 0.3709(7) 0.4723(6) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.774006 0.347735 0.461101 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.713718 0.365356 0.528684 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.709931 0.433459 0.456992 0.076 Uiso 1 1 calc GR . . . .
C2 C 0.5536(6) 1.0360(7) -0.2054(7) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.556715 1.086159 -0.238274 0.064 Uiso 1 1 calc R . . . .
N3 N 0.5241(5) 0.7304(6) 0.0396(5) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.3468(9) 0.4934(9) 0.3713(8) 0.073(4) Uani 1 1 d . . . . .
H19A H 0.378775 0.481865 0.424663 0.109 Uiso 1 1 calc GR . . . .
H19B H 0.282349 0.505544 0.373016 0.109 Uiso 1 1 calc GR . . . .
H19C H 0.374337 0.544724 0.349297 0.109 Uiso 1 1 calc GR . . . .
C15 C 0.2963(7) 0.7684(8) -0.0134(7) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.3546(8) 0.4129(8) 0.3201(7) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.3050(7) 0.6438(8) 0.0814(6) 0.051(3) Uani 1 1 d . . . . .
C23 C 0.1840(8) 0.2752(9) 0.1792(8) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.156619 0.321190 0.142618 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.143124 0.262289 0.217174 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.193303 0.221300 0.149805 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.5871(7) 0.2636(7) 0.4663(6) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.596815 0.267153 0.522046 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2759(7) 0.3080(8) 0.2230(7) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.5337(7) 0.9538(7) -0.2371(7) 0.057(3) Uani 1 1 d . . . . .
H1 H 0.524243 0.948315 -0.292772 0.068 Uiso 1 1 calc R . . . .
C11 C 0.5474(8) 0.5306(8) 0.2848(6) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.553513 0.486790 0.324872 0.066 Uiso 1 1 calc R . . . .
C18 C 0.2748(9) 0.6086(10) 0.1551(6) 0.075(4) Uani 1 1 d . . . . .
H18A H 0.246313 0.550336 0.144359 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.230690 0.649583 0.172210 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.327891 0.602961 0.196726 0.112 Uiso 1 1 calc GR . . . .
C24 C 0.4736(10) 0.1438(11) 0.4824(9) 0.089(5) Uani 1 1 d . . . . .
H24A H 0.407744 0.145204 0.463480 0.133 Uiso 1 1 calc GR . . . .
H24B H 0.485896 0.165320 0.536720 0.133 Uiso 1 1 calc GR . . . .
H24C H 0.495948 0.082901 0.480236 0.133 Uiso 1 1 calc GR . . . .
O13 O 0.7528(8) 0.4207(11) 0.2817(5) 0.138(6) Uani 1 1 d . . . . .
H13 H 0.705690 0.423417 0.302936 0.208 Uiso 1 1 calc DGR . . . .
C32 C 0.8124(10) 0.4647(11) 0.3190(8) 0.085(5) Uani 1 1 d . . . . .
H32A H 0.857288 0.480785 0.285423 0.127 Uiso 1 1 calc GR . . . .
H32B H 0.842396 0.430438 0.364162 0.127 Uiso 1 1 calc DGR . . . .
H32C H 0.785988 0.518706 0.337606 0.127 Uiso 1 1 calc GR . . . .


_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
Tm1 Tm1 3.8819(12) 3_665 ?
Tm1 O1 2.401(7) . ?
Tm1 O3 2.417(6) 3_665 ?
Tm1 O2 2.418(7) . ?
Tm1 O2 2.379(7) 3_665 ?
Tm1 O11 2.589(7) . ?
Tm1 O4 2.455(8) . ?
Tm1 O12 2.565(7) . ?
Tm1 O5 2.411(6) . ?
Tm1 N3 2.522(8) . ?
Tm2 O1 2.362(6) 3_665 ?
Tm2 O3 2.414(7) . ?
Tm2 O6 2.328(7) . ?
Tm2 O9 2.423(7) . ?
Tm2 O7 2.364(6) . ?
Tm2 O10 2.489(7) . ?
Tm2 O8 2.343(7) . ?
Tm2 N1 2.669(8) 3_665 ?
O1 C6 1.314(11) . ?
O3 C12 1.343(12) . ?
O6 C20 1.251(15) . ?
O9 C27 1.278(11) . ?
O2 C13 1.356(10) . ?
O7 C22 1.257(13) . ?
O10 C31 1.444(14) . ?
O11 C29 1.425(12) . ?
O4 C15 1.272(12) . ?
O12 C30 1.425(12) . ?
O5 C17 1.243(12) . ?
C6 N2 1.298(13) . ?
C6 C5 1.485(15) . ?
O8 C25 1.257(14) . ?
N2 N3 1.438(13) . ?
C16 C15 1.415(17) . ?
C16 C17 1.385(17) . ?
C5 N1 1.336(13) . ?
C5 C4 1.385(14) . ?
C14 C15 1.515(18) . ?
C21 C20 1.398(17) . ?
C21 C22 1.393(16) . ?
C8 C9 1.431(13) . ?
C8 C7 1.430(15) . ?
C8 C13 1.412(14) . ?
N1 C1 1.337(14) . ?
C25 C26 1.400(16) . ?
C25 C24 1.520(16) . ?
C3 C4 1.354(16) . ?
C3 C2 1.391(16) . ?
C9 C10 1.365(16) . ?
C7 N3 1.290(12) . ?
C12 C13 1.420(16) . ?
C12 C11 1.382(13) . ?
C10 C11 1.409(16) . ?
C27 C28 1.509(14) . ?
C27 C26 1.383(14) . ?
C2 C1 1.368(15) . ?
C19 C20 1.515(15) . ?
C17 C18 1.510(15) . ?
C23 C22 1.532(16) . ?
O13 C32 1.206(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 Tm1 Tm1 137.08(16) . 3_665 ?
O1 Tm1 O3 68.3(2) . 3_665 ?
O1 Tm1 O2 123.3(2) . . ?
O1 Tm1 O11 112.1(2) . . ?
O1 Tm1 O4 69.2(2) . . ?
O1 Tm1 O12 69.9(2) . . ?
O1 Tm1 O5 133.5(2) . . ?
O1 Tm1 N3 63.2(2) . . ?
O3 Tm1 Tm1 102.32(19) 3_665 3_665 ?
O3 Tm1 O2 133.5(2) 3_665 . ?
O3 Tm1 O11 68.3(2) 3_665 . ?
O3 Tm1 O4 100.2(2) 3_665 . ?
O3 Tm1 O12 72.3(2) 3_665 . ?
O3 Tm1 N3 130.0(2) 3_665 . ?
O2 Tm1 Tm1 35.65(15) . 3_665 ?
O2 Tm1 Tm1 36.33(16) 3_665 3_665 ?
O2 Tm1 O1 129.5(2) 3_665 . ?
O2 Tm1 O3 69.4(2) 3_665 3_665 ?
O2 Tm1 O2 72.0(2) 3_665 . ?
O2 Tm1 O11 124.6(2) . . ?
O2 Tm1 O11 75.4(2) 3_665 . ?
O2 Tm1 O4 145.3(2) 3_665 . ?
O2 Tm1 O4 126.3(2) . . ?
O2 Tm1 O12 72.0(2) 3_665 . ?
O2 Tm1 O12 71.8(2) . . ?
O2 Tm1 O5 96.8(2) 3_665 . ?
O2 Tm1 N3 138.6(3) 3_665 . ?
O2 Tm1 N3 70.5(3) . . ?
O11 Tm1 Tm1 101.48(19) . 3_665 ?
O4 Tm1 Tm1 150.82(16) . 3_665 ?
O4 Tm1 O11 70.1(2) . . ?
O4 Tm1 O12 138.2(2) . . ?
O4 Tm1 N3 73.9(3) . . ?
O12 Tm1 Tm1 67.44(18) . 3_665 ?
O12 Tm1 O11 135.5(2) . . ?
O5 Tm1 Tm1 81.32(19) . 3_665 ?
O5 Tm1 O3 140.0(2) . 3_665 ?
O5 Tm1 O2 69.0(2) . . ?
O5 Tm1 O11 71.9(2) . . ?
O5 Tm1 O4 69.5(2) . . ?
O5 Tm1 O12 140.8(2) . . ?
O5 Tm1 N3 85.6(2) . . ?
N3 Tm1 Tm1 104.6(2) . 3_665 ?
N3 Tm1 O11 142.3(3) . . ?
N3 Tm1 O12 80.3(2) . . ?
O1 Tm2 O3 69.0(2) 3_665 . ?
O1 Tm2 O9 133.6(2) 3_665 . ?
O1 Tm2 O7 78.5(2) 3_665 . ?
O1 Tm2 O10 70.1(2) 3_665 . ?
O1 Tm2 N1 63.5(3) 3_665 3_665 ?
O3 Tm2 O9 83.5(2) . . ?
O3 Tm2 O10 85.4(3) . . ?
O3 Tm2 N1 131.9(2) . 3_665 ?
O6 Tm2 O1 132.4(3) . 3_665 ?
O6 Tm2 O3 83.7(2) . . ?
O6 Tm2 O9 77.2(3) . . ?
O6 Tm2 O7 72.7(2) . . ?
O6 Tm2 O10 147.5(3) . . ?
O6 Tm2 O8 80.6(3) . . ?
O6 Tm2 N1 135.3(2) . 3_665 ?
O9 Tm2 O10 71.2(2) . . ?
O9 Tm2 N1 125.2(3) . 3_665 ?
O7 Tm2 O3 106.4(3) . . ?
O7 Tm2 O9 146.8(2) . . ?
O7 Tm2 O10 139.8(2) . . ?
O7 Tm2 N1 71.5(2) . 3_665 ?
O10 Tm2 N1 72.3(2) . 3_665 ?
O8 Tm2 O1 136.3(2) . 3_665 ?
O8 Tm2 O3 153.7(2) . . ?
O8 Tm2 O9 72.5(2) . . ?
O8 Tm2 O7 88.9(3) . . ?
O8 Tm2 O10 96.7(3) . . ?
O8 Tm2 N1 72.8(3) . 3_665 ?
Tm2 O1 Tm1 112.1(2) 3_665 . ?
C6 O1 Tm1 119.6(6) . . ?
C6 O1 Tm2 127.5(6) . 3_665 ?
Tm2 O3 Tm1 109.7(2) . 3_665 ?
C12 O3 Tm1 115.3(6) . 3_665 ?
C12 O3 Tm2 133.1(5) . . ?
C20 O6 Tm2 134.7(7) . . ?
C27 O9 Tm2 131.5(6) . . ?
Tm1 O2 Tm1 108.0(2) 3_665 . ?
C13 O2 Tm1 116.5(6) . 3_665 ?
C13 O2 Tm1 131.7(6) . . ?
C22 O7 Tm2 134.5(7) . . ?
C31 O10 Tm2 132.1(7) . . ?
C29 O11 Tm1 131.5(6) . . ?
C15 O4 Tm1 133.0(8) . . ?
C30 O12 Tm1 126.1(6) . . ?
C17 O5 Tm1 135.5(7) . . ?
O1 C6 C5 117.0(8) . . ?
N2 C6 O1 125.7(10) . . ?
N2 C6 C5 117.3(9) . . ?
C25 O8 Tm2 132.6(7) . . ?
C6 N2 N3 110.3(8) . . ?
C17 C16 C15 124.7(10) . . ?
N1 C5 C6 115.7(8) . . ?
N1 C5 C4 121.7(10) . . ?
C4 C5 C6 122.7(9) . . ?
C22 C21 C20 123.4(11) . . ?
C7 C8 C9 115.2(9) . . ?
C13 C8 C9 118.0(10) . . ?
C13 C8 C7 126.6(9) . . ?
C5 N1 Tm2 116.1(7) . 3_665 ?
C5 N1 C1 117.2(9) . . ?
C1 N1 Tm2 126.7(7) . 3_665 ?
O8 C25 C26 126.0(9) . . ?
O8 C25 C24 115.0(11) . . ?
C26 C25 C24 118.9(11) . . ?
C4 C3 C2 117.8(10) . . ?
C10 C9 C8 121.3(10) . . ?
C3 C4 C5 120.9(11) . . ?
N3 C7 C8 125.5(9) . . ?
O3 C12 C13 119.4(8) . . ?
O3 C12 C11 121.5(10) . . ?
C11 C12 C13 119.1(10) . . ?
C9 C10 C11 119.7(9) . . ?
O9 C27 C28 115.9(9) . . ?
O9 C27 C26 125.0(9) . . ?
C26 C27 C28 119.1(9) . . ?
O2 C13 C8 120.8(10) . . ?
O2 C13 C12 118.7(9) . . ?
C8 C13 C12 120.5(8) . . ?
C1 C2 C3 118.5(11) . . ?
N2 N3 Tm1 118.0(6) . . ?
C7 N3 Tm1 129.6(7) . . ?
C7 N3 N2 111.4(8) . . ?
O4 C15 C16 124.2(11) . . ?
O4 C15 C14 115.8(11) . . ?
C16 C15 C14 120.1(10) . . ?
O6 C20 C21 125.8(10) . . ?
O6 C20 C19 115.4(11) . . ?
C21 C20 C19 118.9(11) . . ?
O5 C17 C16 124.4(10) . . ?
O5 C17 C18 117.2(11) . . ?
C16 C17 C18 118.4(10) . . ?
C27 C26 C25 124.9(10) . . ?
O7 C22 C21 125.4(10) . . ?
O7 C22 C23 116.3(10) . . ?
C21 C22 C23 118.3(10) . . ?
N1 C1 C2 124.0(11) . . ?
C12 C11 C10 121.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm1 O1 C6 N2 14.7(12) . . . . ?
Tm1 O1 C6 C5 -164.3(6) . . . . ?
Tm1 O3 C12 C13 6.8(11) 3_665 . . . ?
Tm1 O3 C12 C11 -173.4(8) 3_665 . . . ?
Tm1 O2 C13 C8 -33.7(12) . . . . ?
Tm1 O2 C13 C8 171.4(6) 3_665 . . . ?
Tm1 O2 C13 C12 -6.5(10) 3_665 . . . ?
Tm1 O2 C13 C12 148.4(7) . . . . ?
Tm1 O4 C15 C16 -18.9(15) . . . . ?
Tm1 O4 C15 C14 160.2(7) . . . . ?
Tm1 O5 C17 C16 22.7(16) . . . . ?
Tm1 O5 C17 C18 -158.7(8) . . . . ?
Tm2 O1 C6 N2 -176.7(7) 3_665 . . . ?
Tm2 O1 C6 C5 4.2(11) 3_665 . . . ?
Tm2 O3 C12 C13 -155.4(7) . . . . ?
Tm2 O3 C12 C11 24.4(15) . . . . ?
Tm2 O6 C20 C21 16.9(19) . . . . ?
Tm2 O6 C20 C19 -162.2(8) . . . . ?
Tm2 O9 C27 C28 -167.9(7) . . . . ?
Tm2 O9 C27 C26 14.7(15) . . . . ?
Tm2 O7 C22 C21 -6.2(18) . . . . ?
Tm2 O7 C22 C23 173.3(8) . . . . ?
Tm2 O8 C25 C26 -23.5(18) . . . . ?
Tm2 O8 C25 C24 156.3(9) . . . . ?
Tm2 N1 C1 C2 -177.0(7) 3_665 . . . ?
O1 C6 N2 N3 -0.1(13) . . . . ?
O1 C6 C5 N1 0.8(12) . . . . ?
O1 C6 C5 C4 -179.3(8) . . . . ?
O3 C12 C13 O2 -0.3(13) . . . . ?
O3 C12 C13 C8 -178.2(8) . . . . ?
O3 C12 C11 C10 -178.9(9) . . . . ?
O9 C27 C26 C25 6.5(18) . . . . ?
C6 N2 N3 Tm1 -13.7(9) . . . . ?
C6 N2 N3 C7 177.0(8) . . . . ?
C6 C5 N1 Tm2 -4.4(10) . . . 3_665 ?
C6 C5 N1 C1 178.1(8) . . . . ?
C6 C5 C4 C3 -177.9(9) . . . . ?
O8 C25 C26 C27 -3(2) . . . . ?
N2 C6 C5 N1 -178.3(8) . . . . ?
N2 C6 C5 C4 1.6(13) . . . . ?
C5 C6 N2 N3 179.0(7) . . . . ?
C5 N1 C1 C2 0.2(15) . . . . ?
C8 C9 C10 C11 2.5(15) . . . . ?
C8 C7 N3 Tm1 16.3(14) . . . . ?
C8 C7 N3 N2 -176.0(8) . . . . ?
N1 C5 C4 C3 2.0(14) . . . . ?
C3 C2 C1 N1 1.2(16) . . . . ?
C9 C8 C7 N3 -171.7(9) . . . . ?
C9 C8 C13 O2 179.5(8) . . . . ?
C9 C8 C13 C12 -2.6(13) . . . . ?
C9 C10 C11 C12 -3.1(16) . . . . ?
C4 C5 N1 Tm2 175.7(7) . . . 3_665 ?
C4 C5 N1 C1 -1.8(13) . . . . ?
C4 C3 C2 C1 -1.0(15) . . . . ?
C7 C8 C9 C10 -175.0(9) . . . . ?
C7 C8 C13 O2 -5.7(14) . . . . ?
C7 C8 C13 C12 172.2(9) . . . . ?
C13 C8 C9 C10 0.3(14) . . . . ?
C13 C8 C7 N3 13.4(16) . . . . ?
C13 C12 C11 C10 0.9(15) . . . . ?
C28 C27 C26 C25 -170.9(11) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C15 C16 C17 O5 5.5(17) . . . . ?
C15 C16 C17 C18 -173.0(10) . . . . ?
C20 C21 C22 O7 -7.8(19) . . . . ?
C20 C21 C22 C23 172.8(11) . . . . ?
C17 C16 C15 O4 -6.6(17) . . . . ?
C17 C16 C15 C14 174.3(11) . . . . ?
C22 C21 C20 O6 3(2) . . . . ?
C22 C21 C20 C19 -178.3(11) . . . . ?
C11 C12 C13 O2 179.9(8) . . . . ?
C11 C12 C13 C8 2.0(14) . . . . ?
C24 C25 C26 C27 177.5(12) . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1949167'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H82 Er6 N12 O26'
_chemical_formula_sum            'C78 H82 Er6 N12 O26'
_chemical_formula_weight         2607.11
_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                   11.5180(9)
_cell_length_b                   12.4304(9)
_cell_length_c                   17.4525(12)
_cell_angle_alpha                104.453(4)
_cell_angle_beta                 98.872(4)
_cell_angle_gamma                109.749(3)
_cell_volume                     2197.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    5.743
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.7458.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38257
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5801
_reflns_number_total             8628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.989
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.020
_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)+(0.0562P)²+4.9485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O11-H11
 0.87 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 C38-H11
 1.926367 with sigma of 0.02
 Er2-H11
 2.94278 with sigma of 0.02
 C37-H12
 1.894539 with sigma of 0.02
 Er1-H12
 2.859579 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12A), C16(H16), C17(H17), C18(H18), C20(H20), C10(H10),
 C29(H29), C11(H11A), C7(H7), C5(H5), C4(H4), C3(H3), C34(H34), C26(H26),
 C23(H23), C25(H25), C24(H24)
3.b Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C19), C2(C1,C6,C5,C4,C3)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C31(H31A,H31B,
 H31C), C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C)
;
_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 0.09088(4) 0.12127(4) 0.46548(3) 0.02035(12) Uani 1 1 d D . . . .
Er2 Er 0.11416(4) 0.24230(4) 0.30453(3) 0.02317(12) Uani 1 1 d D . . . .
Er3 Er -0.03963(5) 0.34086(4) 0.14464(3) 0.02943(14) Uani 1 1 d . . . . .
O1 O 0.0362(6) -0.1033(6) 0.6556(4) 0.0241(16) Uani 1 1 d . . . . .
O10 O 0.0453(8) 0.5430(7) 0.1939(5) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.1408(6) 0.3193(6) 0.1974(4) 0.0255(16) Uani 1 1 d . . . . .
O5 O 0.2145(6) 0.1491(6) 0.3693(4) 0.0288(16) Uani 1 1 d . . . . .
O2 O 0.0825(6) 0.0582(5) 0.5784(4) 0.0199(14) Uani 1 1 d . . . . .
O3 O 0.1405(6) 0.3099(6) 0.4468(4) 0.0219(14) Uani 1 1 d . . . . .
O7 O -0.1062(7) 0.1395(7) 0.0769(4) 0.0370(18) Uani 1 1 d . . . . .
O4 O 0.2124(6) 0.0103(6) 0.4588(4) 0.0254(15) Uani 1 1 d . . . . .
O9 O -0.2072(9) 0.3815(8) 0.1683(6) 0.056(2) Uani 1 1 d . . . . .
O13 O -0.0452(6) 0.2972(6) 0.2612(4) 0.0300(17) Uani 1 1 d . . . . .
N1 N 0.2611(7) 0.2846(7) 0.5752(5) 0.0244(19) Uani 1 1 d . . . . .
O11 O 0.0281(7) 0.0728(6) 0.1835(4) 0.0324(17) Uani 1 1 d D . . . .
H11 H -0.009(9) 0.075(3) 0.1366(17) 0.049 Uiso 1 1 d DR . . . .
O8 O -0.1510(7) 0.3136(7) 0.0179(4) 0.0406(19) Uani 1 1 d . . . . .
O12 O -0.0630(7) 0.1839(6) 0.5192(5) 0.0315(17) Uani 1 1 d D . . . .
H12 H -0.121(5) 0.126(3) 0.530(5) 0.047 Uiso 1 1 d DR . . . .
N6 N 0.1307(9) 0.3811(8) 0.0658(5) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.2569(8) 0.4637(7) 0.3781(5) 0.0251(19) Uani 1 1 d . . . . .
N5 N 0.3294(8) 0.2951(8) 0.1908(5) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.2984(9) 0.5527(9) 0.3447(6) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.266387 0.534621 0.287426 0.031 Uiso 1 1 calc R . . . .
N4 N 0.3076(8) 0.2430(8) 0.2540(5) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.3847(10) 0.6678(9) 0.3899(7) 0.033(3) Uani 1 1 d . . . . .
H12A H 0.410899 0.727668 0.364173 0.040 Uiso 1 1 calc R . . . .
N2 N 0.3188(8) 0.3942(8) 0.5590(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.3047(9) 0.4944(9) 0.4604(6) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.2496(10) 0.3919(9) 0.4912(6) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.2973(5) 0.0974(6) 0.3659(4) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.2974(5) 0.0228(6) 0.4134(4) 0.025(2) Uani 1 1 d G . . . .
C16 C 0.3857(6) -0.0306(6) 0.4146(4) 0.027(2) Uani 1 1 d G . . . .
H16 H 0.385766 -0.081635 0.447105 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4739(6) -0.0094(6) 0.3684(4) 0.034(3) Uani 1 1 d G . . . .
H17 H 0.534263 -0.045937 0.369216 0.041 Uiso 1 1 calc R . . . .
C18 C 0.4738(6) 0.0652(6) 0.3208(4) 0.035(3) Uani 1 1 d G . . . .
H18 H 0.534115 0.079663 0.289223 0.042 Uiso 1 1 calc R . . . .
C19 C 0.3855(6) 0.1186(6) 0.3196(4) 0.023(2) Uani 1 1 d G . . . .
C20 C 0.3857(10) 0.1898(9) 0.2655(6) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.448668 0.198716 0.235583 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3936(10) 0.6059(9) 0.5081(7) 0.033(3) Uani 1 1 d . . . . .
H10 H 0.428479 0.622186 0.564777 0.040 Uiso 1 1 calc R . . . .
C29 C -0.2336(11) 0.1052(12) -0.0549(7) 0.045(3) Uani 1 1 d . . . . .
H29 H -0.285187 0.045123 -0.105593 0.054 Uiso 1 1 calc R . . . .
C11 C 0.4319(10) 0.6950(9) 0.4716(7) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.490693 0.774427 0.503671 0.040 Uiso 1 1 calc R . . . .
C7 C 0.3218(9) 0.2833(9) 0.6433(6) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.396393 0.353292 0.674019 0.033 Uiso 1 1 calc R . . . .
C2 C 0.1487(5) -0.0055(5) 0.6864(4) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.1740(5) 0.0807(6) 0.6468(3) 0.022(2) Uani 1 1 d G . . . .
C6 C 0.2866(6) 0.1838(5) 0.6782(4) 0.027(2) Uani 1 1 d G . . . .
C5 C 0.3738(5) 0.2008(5) 0.7492(4) 0.038(3) Uani 1 1 d G . . . .
H5 H 0.450738 0.271341 0.770679 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3485(5) 0.1147(6) 0.7889(3) 0.036(3) Uani 1 1 d G . . . .
H4 H 0.408078 0.126271 0.837409 0.044 Uiso 1 1 calc R . . . .
C3 C 0.2359(6) 0.0115(5) 0.7575(4) 0.028(2) Uani 1 1 d G . . . .
H3 H 0.218601 -0.047410 0.784567 0.033 Uiso 1 1 calc R . . . .
C35 C 0.0058(12) 0.6109(12) 0.2357(8) 0.046(3) Uani 1 1 d . . . . .
C34 C -0.1117(13) 0.5799(13) 0.2530(9) 0.063(4) Uani 1 1 d . . . . .
H34 H -0.123989 0.640292 0.292598 0.076 Uiso 1 1 calc R . . . .
C38 C 0.0149(12) -0.0492(9) 0.1754(8) 0.045(3) Uani 1 1 d D . . . .
H38A H 0.051519 -0.077830 0.131319 0.068 Uiso 1 1 calc GR . . . .
H38B H -0.075848 -0.101486 0.162219 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.060075 -0.051274 0.227033 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.2381(11) 0.3654(10) 0.0934(6) 0.034(3) Uani 1 1 d . . . . .
C28 C -0.1779(12) 0.0680(11) 0.0054(8) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.1225(12) 0.4143(12) -0.0005(8) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.049072 0.428932 -0.019188 0.060 Uiso 1 1 calc R . . . .
C23 C 0.3331(12) 0.3791(12) 0.0537(8) 0.052(4) Uani 1 1 d . . . . .
H23 H 0.406928 0.366612 0.074681 0.062 Uiso 1 1 calc R . . . .
C25 C 0.2141(14) 0.4292(14) -0.0447(8) 0.067(4) Uani 1 1 d . . . . .
H25 H 0.202501 0.451371 -0.092716 0.081 Uiso 1 1 calc R . . . .
C24 C 0.3224(14) 0.4109(14) -0.0167(9) 0.065(4) Uani 1 1 d . . . . .
H24 H 0.387520 0.419959 -0.044976 0.078 Uiso 1 1 calc R . . . .
C21 C 0.2389(10) 0.3257(9) 0.1657(6) 0.031(2) Uani 1 1 d . . . . .
C30 C -0.2184(10) 0.2259(12) -0.0454(7) 0.042(3) Uani 1 1 d . . . . .
C37 C -0.1095(14) 0.2741(13) 0.5166(10) 0.069(5) Uani 1 1 d D . . . .
H37A H -0.194704 0.237755 0.478396 0.103 Uiso 1 1 calc GR . . . .
H37B H -0.051561 0.334536 0.498232 0.103 Uiso 1 1 calc GR . . . .
H37C H -0.114724 0.313076 0.571490 0.103 Uiso 1 1 calc GR . . . .
C33 C -0.2142(13) 0.4679(13) 0.2177(9) 0.055(4) Uani 1 1 d . . . . .
C36 C 0.0924(15) 0.7417(12) 0.2722(9) 0.070(4) Uani 1 1 d . . . . .
H36A H 0.170966 0.750319 0.308828 0.104 Uiso 1 1 calc GR . . . .
H36B H 0.049415 0.785812 0.303399 0.104 Uiso 1 1 calc GR . . . .
H36C H 0.113628 0.774564 0.228315 0.104 Uiso 1 1 calc GR . . . .
C31 C -0.2830(12) 0.2545(14) -0.1147(7) 0.061(4) Uani 1 1 d . . . . .
H31A H -0.345926 0.285516 -0.097611 0.091 Uiso 1 1 calc GR . . . .
H31B H -0.326271 0.180947 -0.162315 0.091 Uiso 1 1 calc GR . . . .
H31C H -0.219055 0.315612 -0.129192 0.091 Uiso 1 1 calc GR . . . .
C27 C -0.2017(16) -0.0625(12) -0.0111(10) 0.083(5) Uani 1 1 d . . . . .
H27A H -0.120849 -0.072890 -0.009684 0.124 Uiso 1 1 calc GR . . . .
H27B H -0.261256 -0.109780 -0.065337 0.124 Uiso 1 1 calc GR . . . .
H27C H -0.238715 -0.090542 0.030763 0.124 Uiso 1 1 calc GR . . . .
C39 C -0.1277(15) 0.3093(15) 0.3135(9) 0.070(5) Uani 1 1 d . . . . .
H39A H -0.114331 0.272505 0.355878 0.105 Uiso 1 1 calc GR . . . .
H39B H -0.216874 0.268634 0.280951 0.105 Uiso 1 1 calc GR . . . .
H39C H -0.108119 0.395209 0.339600 0.105 Uiso 1 1 calc GR . . . .
C32 C -0.3469(15) 0.4483(16) 0.2321(11) 0.096(6) Uani 1 1 d . . . . .
H32A H -0.411556 0.377304 0.188330 0.144 Uiso 1 1 calc GR . . . .
H32B H -0.365434 0.519687 0.231895 0.144 Uiso 1 1 calc GR . . . .
H32C H -0.348566 0.435562 0.285130 0.144 Uiso 1 1 calc GR . . . .


_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 Er1 3.6401(8) 2_556 ?
Er1 Er2 3.5064(6) . ?
Er1 O1 2.290(6) 2_556 ?
Er1 O5 2.379(6) . ?
Er1 O2 2.284(6) 2_556 ?
Er1 O2 2.299(6) . ?
Er1 O3 2.338(6) . ?
Er1 O4 2.269(6) . ?
Er1 N1 2.417(8) . ?
Er1 O12 2.389(6) . ?
Er2 Er3 3.7514(6) . ?
Er2 O1 2.329(6) 2_556 ?
Er2 O6 2.320(6) . ?
Er2 O5 2.260(6) . ?
Er2 O3 2.349(6) . ?
Er2 O13 2.255(6) . ?
Er2 O11 2.368(7) . ?
Er2 N3 2.540(8) . ?
Er2 N4 2.518(8) . ?
Er3 O10 2.238(8) . ?
Er3 O6 2.268(6) . ?
Er3 O7 2.280(7) . ?
Er3 O9 2.225(9) . ?
Er3 O13 2.238(6) . ?
Er3 O8 2.261(7) . ?
Er3 N6 2.551(9) . ?
O1 C2 1.356(7) . ?
O10 C35 1.227(14) . ?
O6 C21 1.320(12) . ?
O5 C14 1.319(8) . ?
O2 C1 1.365(7) . ?
O3 C8 1.288(11) . ?
O7 C28 1.289(13) . ?
O4 C15 1.345(7) . ?
O9 C33 1.234(15) . ?
O13 C39 1.433(14) . ?
N1 N2 1.420(10) . ?
N1 C7 1.289(11) . ?
O11 C38 1.439(11) . ?
O8 C30 1.255(13) . ?
O12 C37 1.404(12) . ?
N6 C22 1.352(13) . ?
N6 C26 1.322(13) . ?
N3 C13 1.358(11) . ?
N3 C9 1.362(12) . ?
N5 N4 1.425(10) . ?
N5 C21 1.278(12) . ?
C13 C12 1.375(14) . ?
N4 C20 1.304(12) . ?
C12 C11 1.356(14) . ?
N2 C8 1.310(12) . ?
C9 C8 1.488(12) . ?
C9 C10 1.365(14) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.446(10) . ?
C10 C11 1.392(13) . ?
C29 C28 1.403(17) . ?
C29 C30 1.413(17) . ?
C7 C6 1.476(10) . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C35 C34 1.380(18) . ?
C35 C36 1.495(18) . ?
C34 C33 1.396(18) . ?
C22 C23 1.368(15) . ?
C22 C21 1.465(13) . ?
C28 C27 1.494(17) . ?
C26 C25 1.390(17) . ?
C23 C24 1.383(16) . ?
C25 C24 1.380(18) . ?
C30 C31 1.502(15) . ?
C33 C32 1.535(19) . ?

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
Er2 Er1 Er1 146.70(2) . 2_556 ?
O1 Er1 Er1 106.65(14) 2_556 2_556 ?
O1 Er1 Er2 41.02(14) 2_556 . ?
O1 Er1 O5 70.3(2) 2_556 . ?
O1 Er1 O2 141.7(2) 2_556 . ?
O1 Er1 O3 69.7(2) 2_556 . ?
O1 Er1 N1 135.8(2) 2_556 . ?
O1 Er1 O12 81.7(2) 2_556 . ?
O5 Er1 Er1 138.90(16) . 2_556 ?
O5 Er1 Er2 39.64(15) . . ?
O5 Er1 N1 91.5(2) . . ?
O5 Er1 O12 141.0(2) . . ?
O2 Er1 Er1 37.55(14) 2_556 2_556 ?
O2 Er1 Er1 37.27(15) . 2_556 ?
O2 Er1 Er2 109.21(14) 2_556 . ?
O2 Er1 Er2 175.21(16) . . ?
O2 Er1 O1 70.5(2) 2_556 2_556 ?
O2 Er1 O5 141.6(2) . . ?
O2 Er1 O5 114.4(2) 2_556 . ?
O2 Er1 O2 74.8(2) 2_556 . ?
O2 Er1 O3 136.6(2) 2_556 . ?
O2 Er1 O3 133.6(2) . . ?
O2 Er1 N1 150.1(2) 2_556 . ?
O2 Er1 N1 75.5(2) . . ?
O2 Er1 O12 79.2(2) 2_556 . ?
O2 Er1 O12 76.1(2) . . ?
O3 Er1 Er1 152.97(15) . 2_556 ?
O3 Er1 Er2 41.68(16) . . ?
O3 Er1 O5 66.6(2) . . ?
O3 Er1 N1 66.2(2) . . ?
O3 Er1 O12 78.6(2) . . ?
O4 Er1 Er1 79.05(16) . 2_556 ?
O4 Er1 Er2 106.58(16) . . ?
O4 Er1 O1 117.2(2) . 2_556 ?
O4 Er1 O5 67.9(2) . . ?
O4 Er1 O2 86.7(2) . 2_556 ?
O4 Er1 O2 75.9(2) . . ?
O4 Er1 O3 127.1(2) . . ?
O4 Er1 N1 89.9(3) . . ?
O4 Er1 O12 151.1(2) . . ?
N1 Er1 Er1 112.72(17) . 2_556 ?
N1 Er1 Er2 100.24(16) . . ?
O12 Er1 Er1 74.37(15) . 2_556 ?
O12 Er1 Er2 101.87(16) . . ?
O12 Er1 N1 90.1(3) . . ?
Er1 Er2 Er3 148.790(17) . . ?
O1 Er2 Er1 40.20(14) 2_556 . ?
O1 Er2 Er3 112.07(14) 2_556 . ?
O1 Er2 O3 68.8(2) 2_556 . ?
O1 Er2 O11 78.8(2) 2_556 . ?
O1 Er2 N3 131.2(2) 2_556 . ?
O1 Er2 N4 133.6(2) 2_556 . ?
O6 Er2 Er1 176.35(16) . . ?
O6 Er2 Er3 34.70(16) . . ?
O6 Er2 O1 142.0(2) . 2_556 ?
O6 Er2 O3 139.8(2) . . ?
O6 Er2 O11 74.1(2) . . ?
O6 Er2 N3 77.1(2) . . ?
O6 Er2 N4 64.5(2) . . ?
O5 Er2 Er1 42.20(16) . . ?
O5 Er2 Er3 163.65(18) . . ?
O5 Er2 O1 71.7(2) . 2_556 ?
O5 Er2 O6 134.2(2) . . ?
O5 Er2 O3 68.4(2) . . ?
O5 Er2 O11 91.3(2) . . ?
O5 Er2 N3 102.0(3) . . ?
O5 Er2 N4 70.0(2) . . ?
O3 Er2 Er1 41.46(14) . . ?
O3 Er2 Er3 127.98(15) . . ?
O3 Er2 O11 145.7(2) . . ?
O3 Er2 N3 64.3(2) . . ?
O3 Er2 N4 117.9(2) . . ?
O13 Er2 Er1 116.49(16) . . ?
O13 Er2 Er3 33.23(16) . . ?
O13 Er2 O1 86.2(2) . 2_556 ?
O13 Er2 O6 67.1(2) . . ?
O13 Er2 O5 157.5(2) . . ?
O13 Er2 O3 100.2(2) . . ?
O13 Er2 O11 88.4(3) . . ?
O13 Er2 N3 89.3(3) . . ?
O13 Er2 N4 131.5(2) . . ?
O11 Er2 Er1 105.12(15) . . ?
O11 Er2 Er3 74.38(15) . . ?
O11 Er2 N3 149.7(2) . . ?
O11 Er2 N4 76.8(3) . . ?
N3 Er2 Er1 102.95(18) . . ?
N3 Er2 Er3 87.44(17) . . ?
N4 Er2 Er1 111.90(17) . . ?
N4 Er2 Er3 98.52(17) . . ?
N4 Er2 N3 82.2(3) . . ?
O10 Er3 Er2 105.1(2) . . ?
O10 Er3 O6 95.2(3) . . ?
O10 Er3 O7 169.6(3) . . ?
O10 Er3 O8 99.6(3) . . ?
O10 Er3 N6 81.3(3) . . ?
O6 Er3 Er2 35.61(15) . . ?
O6 Er3 O7 82.7(2) . . ?
O6 Er3 N6 64.9(2) . . ?
O7 Er3 Er2 79.05(17) . . ?
O7 Er3 N6 88.6(3) . . ?
O9 Er3 Er2 114.8(2) . . ?
O9 Er3 O10 78.0(3) . . ?
O9 Er3 O6 147.2(3) . . ?
O9 Er3 O7 109.2(3) . . ?
O9 Er3 O13 81.3(3) . . ?
O9 Er3 O8 77.1(3) . . ?
O9 Er3 N6 142.8(3) . . ?
O13 Er3 Er2 33.52(17) . . ?
O13 Er3 O10 100.3(3) . . ?
O13 Er3 O6 68.3(2) . . ?
O13 Er3 O7 88.4(3) . . ?
O13 Er3 O8 146.6(3) . . ?
O13 Er3 N6 133.1(3) . . ?
O8 Er3 Er2 154.3(2) . . ?
O8 Er3 O6 135.7(3) . . ?
O8 Er3 O7 75.4(3) . . ?
O8 Er3 N6 76.4(3) . . ?
N6 Er3 Er2 100.25(19) . . ?
Er1 O1 Er2 98.8(2) 2_556 2_556 ?
C2 O1 Er1 116.7(4) . 2_556 ?
C2 O1 Er2 141.6(4) . 2_556 ?
C35 O10 Er3 128.8(8) . . ?
Er3 O6 Er2 109.7(3) . . ?
C21 O6 Er2 121.6(6) . . ?
C21 O6 Er3 127.6(6) . . ?
Er2 O5 Er1 98.2(2) . . ?
C14 O5 Er1 117.1(4) . . ?
C14 O5 Er2 144.1(5) . . ?
Er1 O2 Er1 105.2(2) 2_556 . ?
C1 O2 Er1 132.4(4) . . ?
C1 O2 Er1 117.7(4) . 2_556 ?
Er1 O3 Er2 96.9(2) . . ?
C8 O3 Er1 115.3(6) . . ?
C8 O3 Er2 117.4(5) . . ?
C28 O7 Er3 134.6(7) . . ?
C15 O4 Er1 120.6(4) . . ?
C33 O9 Er3 131.3(10) . . ?
Er3 O13 Er2 113.3(3) . . ?
C39 O13 Er2 117.5(6) . . ?
C39 O13 Er3 129.1(6) . . ?
N2 N1 Er1 116.9(5) . . ?
C7 N1 Er1 129.6(6) . . ?
C7 N1 N2 112.7(8) . . ?
C38 O11 Er2 127.7(6) . . ?
C30 O8 Er3 136.8(8) . . ?
C37 O12 Er1 135.8(6) . . ?
C22 N6 Er3 117.2(6) . . ?
C26 N6 Er3 125.8(8) . . ?
C26 N6 C22 117.1(10) . . ?
C13 N3 Er2 128.0(7) . . ?
C13 N3 C9 116.2(9) . . ?
C9 N3 Er2 115.6(6) . . ?
C21 N5 N4 111.9(8) . . ?
N3 C13 C12 123.0(10) . . ?
N5 N4 Er2 116.6(6) . . ?
C20 N4 Er2 132.7(6) . . ?
C20 N4 N5 110.0(8) . . ?
C11 C12 C13 119.3(9) . . ?
C8 N2 N1 109.7(8) . . ?
N3 C9 C8 111.8(8) . . ?
N3 C9 C10 123.5(9) . . ?
C10 C9 C8 124.6(9) . . ?
O3 C8 N2 127.7(8) . . ?
O3 C8 C9 116.0(8) . . ?
N2 C8 C9 116.4(9) . . ?
O5 C14 C15 117.4(5) . . ?
O5 C14 C19 122.5(5) . . ?
C15 C14 C19 120.0 . . ?
O4 C15 C14 116.5(5) . . ?
O4 C15 C16 123.5(5) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C14 C19 C20 122.6(6) . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 117.3(6) . . ?
N4 C20 C19 126.1(9) . . ?
C9 C10 C11 118.3(10) . . ?
C28 C29 C30 124.6(11) . . ?
C12 C11 C10 119.6(10) . . ?
N1 C7 C6 126.3(8) . . ?
O1 C2 C1 118.4(4) . . ?
O1 C2 C3 121.5(4) . . ?
C1 C2 C3 120.0 . . ?
O2 C1 C2 116.3(4) . . ?
O2 C1 C6 123.7(5) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C7 124.9(5) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 C7 115.1(5) . . ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
O10 C35 C34 127.0(14) . . ?
O10 C35 C36 117.6(11) . . ?
C34 C35 C36 115.4(13) . . ?
C35 C34 C33 125.9(15) . . ?
N6 C22 C23 122.1(10) . . ?
N6 C22 C21 113.9(9) . . ?
C23 C22 C21 123.9(10) . . ?
O7 C28 C29 124.4(11) . . ?
O7 C28 C27 115.7(12) . . ?
C29 C28 C27 119.9(12) . . ?
N6 C26 C25 124.3(11) . . ?
C22 C23 C24 120.5(12) . . ?
C24 C25 C26 118.1(11) . . ?
C25 C24 C23 117.8(12) . . ?
O6 C21 C22 116.1(9) . . ?
N5 C21 O6 125.3(9) . . ?
N5 C21 C22 118.6(10) . . ?
O8 C30 C29 123.9(11) . . ?
O8 C30 C31 116.5(12) . . ?
C29 C30 C31 119.6(11) . . ?
O9 C33 C34 122.6(14) . . ?
O9 C33 C32 115.6(13) . . ?
C34 C33 C32 121.6(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C2 C1 5.1(7) 2_556 . . . ?
Er1 O1 C2 C3 -176.9(3) 2_556 . . . ?
Er1 O5 C14 C15 5.5(7) . . . . ?
Er1 O5 C14 C19 -172.1(3) . . . . ?
Er1 O2 C1 C2 -3.9(6) 2_556 . . . ?
Er1 O2 C1 C2 -155.5(4) . . . . ?
Er1 O2 C1 C6 177.3(3) 2_556 . . . ?
Er1 O2 C1 C6 25.7(9) . . . . ?
Er1 O3 C8 N2 -20.2(13) . . . . ?
Er1 O3 C8 C9 158.1(6) . . . . ?
Er1 O4 C15 C14 -5.9(7) . . . . ?
Er1 O4 C15 C16 171.6(3) . . . . ?
Er1 N1 N2 C8 12.4(10) . . . . ?
Er1 N1 C7 C6 -11.5(15) . . . . ?
Er2 O1 C2 C1 -150.2(6) 2_556 . . . ?
Er2 O1 C2 C3 27.8(11) 2_556 . . . ?
Er2 O6 C21 N5 -2.2(14) . . . . ?
Er2 O6 C21 C22 174.4(7) . . . . ?
Er2 O5 C14 C15 -161.9(6) . . . . ?
Er2 O5 C14 C19 20.5(12) . . . . ?
Er2 O3 C8 N2 -133.4(9) . . . . ?
Er2 O3 C8 C9 44.9(10) . . . . ?
Er2 N3 C13 C12 -174.2(7) . . . . ?
Er2 N3 C9 C8 -6.7(10) . . . . ?
Er2 N3 C9 C10 172.7(8) . . . . ?
Er2 N4 C20 C19 -5.3(16) . . . . ?
Er3 O10 C35 C34 -10.2(18) . . . . ?
Er3 O10 C35 C36 170.0(8) . . . . ?
Er3 O6 C21 N5 -168.7(8) . . . . ?
Er3 O6 C21 C22 7.9(13) . . . . ?
Er3 O7 C28 C29 2.8(19) . . . . ?
Er3 O7 C28 C27 -176.4(9) . . . . ?
Er3 O9 C33 C34 21.4(19) . . . . ?
Er3 O9 C33 C32 -164.0(10) . . . . ?
Er3 O8 C30 C29 -6.2(18) . . . . ?
Er3 O8 C30 C31 175.1(8) . . . . ?
Er3 N6 C22 C23 177.0(9) . . . . ?
Er3 N6 C22 C21 0.5(12) . . . . ?
Er3 N6 C26 C25 -176.4(11) . . . . ?
O1 C2 C1 O2 -0.8(7) . . . . ?
O1 C2 C1 C6 178.0(7) . . . . ?
O1 C2 C3 C4 -177.9(7) . . . . ?
O10 C35 C34 C33 -9(2) . . . . ?
O5 C14 C15 O4 0.0(7) . . . . ?
O5 C14 C15 C16 -177.6(7) . . . . ?
O5 C14 C19 C18 177.5(7) . . . . ?
O5 C14 C19 C20 -6.0(9) . . . . ?
O2 C1 C6 C7 1.0(9) . . . . ?
O2 C1 C6 C5 178.7(7) . . . . ?
O4 C15 C16 C17 -177.4(7) . . . . ?
N1 N2 C8 O3 5.0(15) . . . . ?
N1 N2 C8 C9 -173.2(8) . . . . ?
N1 C7 C6 C1 -7.3(14) . . . . ?
N1 C7 C6 C5 174.9(9) . . . . ?
N6 C22 C23 C24 1(2) . . . . ?
N6 C22 C21 O6 -4.8(14) . . . . ?
N6 C22 C21 N5 172.1(10) . . . . ?
N6 C26 C25 C24 -2(2) . . . . ?
N3 C13 C12 C11 0.4(16) . . . . ?
N3 C9 C8 O3 -23.1(12) . . . . ?
N3 C9 C8 N2 155.4(9) . . . . ?
N3 C9 C10 C11 3.9(16) . . . . ?
N5 N4 C20 C19 -174.5(9) . . . . ?
C13 N3 C9 C8 177.9(8) . . . . ?
C13 N3 C9 C10 -2.8(14) . . . . ?
C13 C12 C11 C10 0.8(16) . . . . ?
N4 N5 C21 O6 4.7(15) . . . . ?
N4 N5 C21 C22 -171.8(9) . . . . ?
N2 N1 C7 C6 179.5(9) . . . . ?
C9 N3 C13 C12 0.6(14) . . . . ?
C9 C10 C11 C12 -2.8(16) . . . . ?
C8 C9 C10 C11 -176.8(10) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C19 C20 N4 0.9(14) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 C19 C20 176.5(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C20 -176.7(7) . . . . ?
C18 C19 C20 N4 177.5(9) . . . . ?
C19 C14 C15 O4 177.6(7) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C10 C9 C8 O3 157.6(10) . . . . ?
C10 C9 C8 N2 -24.0(15) . . . . ?
C7 N1 N2 C8 -177.1(9) . . . . ?
C7 C6 C5 C4 177.9(7) . . . . ?
C2 C1 C6 C7 -177.7(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 O2 -178.8(6) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C35 C34 C33 O9 3(2) . . . . ?
C35 C34 C33 C32 -171.1(14) . . . . ?
C22 N6 C26 C25 2.6(19) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C28 C29 C30 O8 1.3(19) . . . . ?
C28 C29 C30 C31 180.0(11) . . . . ?
C26 N6 C22 C23 -2.1(17) . . . . ?
C26 N6 C22 C21 -178.5(10) . . . . ?
C26 C25 C24 C23 0(2) . . . . ?
C23 C22 C21 O6 178.9(11) . . . . ?
C23 C22 C21 N5 -4.3(17) . . . . ?
C21 N5 N4 Er2 -4.8(11) . . . . ?
C21 N5 N4 C20 166.4(9) . . . . ?
C21 C22 C23 C24 176.7(12) . . . . ?
C30 C29 C28 O7 0(2) . . . . ?
C30 C29 C28 C27 179.4(12) . . . . ?
C36 C35 C34 C33 171.1(13) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1949163'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 Eu4 N6 O24, 2(C H4 O)'
_chemical_formula_sum            'C64 H90 Eu4 N6 O26'
_chemical_formula_weight         1967.25
_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'
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                   24.4547(10)
_cell_length_b                   15.0632(7)
_cell_length_c                   20.8363(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.3314(16)
_cell_angle_gamma                90
_cell_volume                     7594.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.5965.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            103059
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12429
_reflns_number_total             15546
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         15546
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.039
_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)+(0.0670P)²+65.5570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O24-H24
 0.87 with sigma of 0.01
 O22-H22
 0.87 with sigma of 0.01
 O19-H19
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 O21-H21
 0.87 with sigma of 0.01
 O20-H20
 0.87 with sigma of 0.01
 C62-H24
 1.892187 with sigma of 0.02
 Eu3-H24
 3.138463 with sigma of 0.02
 C60-H22
 1.894323 with sigma of 0.02
 Eu1-H22
 3.006119 with sigma of 0.02
 C57-H19
 1.939589 with sigma of 0.02
 Eu4-H19
 3.000206 with sigma of 0.02
 C61-H23
 1.894491 with sigma of 0.02
 Eu2-H23
 3.106228 with sigma of 0.02
 C59-H21
 1.899703 with sigma of 0.02
 Eu2-H21
 3.14806 with sigma of 0.02
 C58-H20
 1.914251 with sigma of 0.02
 Eu3-H20
 3.105635 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C22(H22A), C44(H44), C16(H16), C2(H2), C23(H23A), C9(H9),
 C29(H29), C10(H10), C20(H20A), C17(H17), C14(H14), C39(H39), C7(H7), C54(H54),
 C4(H4), C11(H11), C1(H1), C34(H34), C24(H24A), C49(H49)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C), C61(H61A,H61B,
 H61C), C51(H51A,H51B,H51C), C37(H37A,H37B,H37C), C32(H32A,H32B,H32C), C57(H57A,
 H57B,H57C), C31(H31A,H31B,H31C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C),
 C58(H58A,H58B,H58C), C36(H36A,H36B,H36C), C62(H62A,H62B,H62C), C47(H47A,H47B,
 H47C), C46(H46A,H46B,H46C), C41(H41A,H41B,H41C), C60(H60A,H60B,H60C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C)
3.c Idealised tetrahedral OH refined as rotating group:
 O25(H25), O26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Eu3 Eu 0.75048(2) 0.62058(2) 0.19486(2) 0.01654(8) Uani 1 1 d D . . . .
Eu2 Eu 0.74965(2) 0.40267(2) 0.29352(2) 0.01698(8) Uani 1 1 d D . . . .
Eu4 Eu 0.87298(2) 0.72614(2) 0.11680(2) 0.01890(8) Uani 1 1 d D . . . .
Eu1 Eu 0.62775(2) 0.29425(2) 0.37102(2) 0.02107(9) Uani 1 1 d D . . . .
O10 O 0.93464(18) 0.7445(3) 0.2142(2) 0.0281(10) Uani 1 1 d . . . . .
O13 O 0.84789(17) 0.4207(3) 0.2985(2) 0.0222(9) Uani 1 1 d . . . . .
O8 O 0.86178(18) 0.6814(3) 0.0049(2) 0.0254(9) Uani 1 1 d . . . . .
O24 O 0.84159(18) 0.5951(3) 0.2703(2) 0.0227(9) Uani 1 1 d D . . . .
H24 H 0.8570(17) 0.5423(16) 0.2735(19) 0.034 Uiso 1 1 d DR . . . .
O12 O 0.65219(17) 0.6050(3) 0.1913(2) 0.0234(9) Uani 1 1 d . . . . .
O3 O 0.82106(17) 0.5927(3) 0.1279(2) 0.0190(8) Uani 1 1 d . . . . .
O18 O 0.63744(18) 0.3360(3) 0.4841(2) 0.0246(9) Uani 1 1 d . . . . .
O5 O 0.72867(16) 0.5560(3) 0.29408(19) 0.0180(8) Uani 1 1 d . . . . .
O22 O 0.71828(19) 0.2387(4) 0.4283(2) 0.0328(11) Uani 1 1 d D . . . .
H22 H 0.7460(11) 0.238(6) 0.4065(15) 0.049 Uiso 1 1 d DR . . . .
O2 O 0.77219(16) 0.4669(3) 0.19377(19) 0.0178(8) Uani 1 1 d . . . . .
O19 O 0.78433(19) 0.7883(3) 0.0617(2) 0.0277(10) Uani 1 1 d D . . . .
H19 H 0.7550(7) 0.779(5) 0.0805(18) 0.042 Uiso 1 1 d DR . . . .
O6 O 0.67747(17) 0.4299(3) 0.3583(2) 0.0206(9) Uani 1 1 d . . . . .
O15 O 0.56785(18) 0.2737(3) 0.2733(2) 0.0285(10) Uani 1 1 d . . . . .
O16 O 0.55346(19) 0.3896(3) 0.3730(3) 0.0358(12) Uani 1 1 d . . . . .
O4 O 0.81064(17) 0.7460(3) 0.1920(2) 0.0193(8) Uani 1 1 d . . . . .
O9 O 0.94641(19) 0.6290(3) 0.1134(2) 0.0292(10) Uani 1 1 d . . . . .
O23 O 0.78913(18) 0.4571(3) 0.4081(2) 0.0302(10) Uani 1 1 d D . . . .
H23 H 0.7659(7) 0.468(5) 0.4356(11) 0.045 Uiso 1 1 d DR . . . .
O21 O 0.65955(18) 0.4269(3) 0.2161(2) 0.0260(10) Uani 1 1 d D . . . .
H21 H 0.6424(18) 0.4783(18) 0.2129(19) 0.039 Uiso 1 1 d DR . . . .
O11 O 0.70209(18) 0.7442(3) 0.1338(2) 0.0255(9) Uani 1 1 d . . . . .
O7 O 0.9307(2) 0.8163(3) 0.0639(2) 0.0336(11) Uani 1 1 d . . . . .
O14 O 0.79951(18) 0.2802(3) 0.3555(2) 0.0232(9) Uani 1 1 d . . . . .
O1 O 0.69116(17) 0.2756(3) 0.2965(2) 0.0201(9) Uani 1 1 d . . . . .
O17 O 0.5705(2) 0.2003(3) 0.4213(2) 0.0350(11) Uani 1 1 d . . . . .
O20 O 0.70914(18) 0.5680(3) 0.0801(2) 0.0298(10) Uani 1 1 d D . . . .
H20 H 0.7322(7) 0.560(5) 0.0520(10) 0.045 Uiso 1 1 d DR . . . .
N1 N 0.6418(2) 0.1293(4) 0.3306(3) 0.0244(11) Uani 1 1 d . . . . .
N4 N 0.8636(2) 0.8898(4) 0.1609(3) 0.0243(11) Uani 1 1 d . . . . .
N6 N 0.7434(2) 0.7421(3) 0.2767(2) 0.0209(10) Uani 1 1 d . . . . .
N2 N 0.7358(2) 0.1965(3) 0.2243(3) 0.0254(11) Uani 1 1 d . . . . .
N3 N 0.7595(2) 0.2801(4) 0.2139(2) 0.0224(11) Uani 1 1 d . . . . .
N5 N 0.7692(2) 0.8252(3) 0.2676(3) 0.0232(11) Uani 1 1 d . . . . .
C27 C 1.0079(4) 0.8559(8) 0.0150(5) 0.066(3) Uani 1 1 d . . . . .
H27A H 0.998377 0.919059 0.015541 0.100 Uiso 1 1 calc GR . . . .
H27B H 1.023464 0.842361 -0.024644 0.100 Uiso 1 1 calc GR . . . .
H27C H 1.035214 0.842044 0.052938 0.100 Uiso 1 1 calc GR . . . .
C42 C 0.9417(3) 0.4073(6) 0.2834(5) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.935205 0.420396 0.236836 0.073 Uiso 1 1 calc GR . . . .
H42B H 0.971919 0.364262 0.292420 0.073 Uiso 1 1 calc GR . . . .
H42C H 0.951723 0.462085 0.307636 0.073 Uiso 1 1 calc GR . . . .
C52 C 0.4972(4) 0.1451(8) 0.4741(4) 0.066(3) Uani 1 1 d . . . . .
H52A H 0.470591 0.150013 0.434337 0.100 Uiso 1 1 calc GR . . . .
H52B H 0.479257 0.161294 0.511516 0.100 Uiso 1 1 calc GR . . . .
H52C H 0.510725 0.083833 0.479082 0.100 Uiso 1 1 calc GR . . . .
C35 C 0.9749(3) 0.7007(5) 0.2425(3) 0.0287(14) Uani 1 1 d . . . . .
C45 C 0.8461(3) 0.2441(4) 0.3538(3) 0.0269(14) Uani 1 1 d . . . . .
C61 C 0.8420(3) 0.4455(6) 0.4461(4) 0.0375(17) Uani 1 1 d D . . . .
H61A H 0.870972 0.455329 0.418927 0.056 Uiso 1 1 calc GR . . . .
H61B H 0.845051 0.385074 0.463645 0.056 Uiso 1 1 calc GR . . . .
H61C H 0.846429 0.488302 0.481973 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.6577(3) -0.0364(4) 0.2752(3) 0.0306(15) Uani 1 1 d . . . . .
H3 H 0.662959 -0.092521 0.256151 0.037 Uiso 1 1 calc R . . . .
C15 C 0.8849(3) 1.0452(4) 0.1698(3) 0.0264(14) Uani 1 1 d . . . . .
H15 H 0.903428 1.094916 0.154937 0.032 Uiso 1 1 calc R . . . .
C30 C 0.8944(3) 0.6860(4) -0.0377(3) 0.0252(13) Uani 1 1 d . . . . .
C6 C 0.7023(2) 0.2033(4) 0.2671(3) 0.0198(12) Uani 1 1 d . . . . .
C22 C 0.6464(3) 0.6962(4) 0.3890(3) 0.0264(14) Uani 1 1 d . . . . .
H22A H 0.639409 0.757047 0.396641 0.032 Uiso 1 1 calc R . . . .
C51 C 0.4865(4) 0.5017(6) 0.3521(6) 0.062(3) Uani 1 1 d . . . . .
H51A H 0.474241 0.488196 0.393796 0.094 Uiso 1 1 calc GR . . . .
H51B H 0.454247 0.514406 0.319679 0.094 Uiso 1 1 calc GR . . . .
H51C H 0.510913 0.553579 0.357007 0.094 Uiso 1 1 calc GR . . . .
C55 C 0.6065(3) 0.3240(5) 0.5273(3) 0.0273(14) Uani 1 1 d . . . . .
C38 C 0.6563(3) 0.7825(4) 0.1364(3) 0.0270(14) Uani 1 1 d . . . . .
C18 C 0.8314(3) 0.8992(4) 0.2073(3) 0.0209(12) Uani 1 1 d . . . . .
C33 C 0.9827(3) 0.5939(5) 0.1557(4) 0.0311(15) Uani 1 1 d . . . . .
C21 C 0.6842(2) 0.6735(4) 0.3469(3) 0.0194(12) Uani 1 1 d . . . . .
C44 C 0.8898(3) 0.2823(5) 0.3276(3) 0.0308(15) Uani 1 1 d . . . . .
H44 H 0.921723 0.247114 0.325671 0.037 Uiso 1 1 calc R . . . .
C37 C 0.6485(4) 0.8729(5) 0.1055(4) 0.047(2) Uani 1 1 d . . . . .
H37A H 0.674701 0.914748 0.129154 0.070 Uiso 1 1 calc GR . . . .
H37B H 0.610652 0.893333 0.106984 0.070 Uiso 1 1 calc GR . . . .
H37C H 0.654997 0.869335 0.060247 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.8520(3) 1.0547(4) 0.2179(3) 0.0276(14) Uani 1 1 d . . . . .
H16 H 0.847865 1.110948 0.237209 0.033 Uiso 1 1 calc R . . . .
C32 C 1.0119(3) 0.5142(5) 0.1335(5) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.987447 0.462504 0.131392 0.072 Uiso 1 1 calc GR . . . .
H32B H 1.045441 0.502514 0.164208 0.072 Uiso 1 1 calc GR . . . .
H32C H 1.021988 0.525809 0.090408 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.6250(3) -0.0274(4) 0.3246(3) 0.0302(15) Uani 1 1 d . . . . .
H2 H 0.608229 -0.077824 0.340987 0.036 Uiso 1 1 calc R . . . .
C19 C 0.8013(2) 0.8175(4) 0.2235(3) 0.0195(12) Uani 1 1 d . . . . .
C23 C 0.6194(3) 0.6322(4) 0.4194(3) 0.0258(14) Uani 1 1 d . . . . .
H23A H 0.593153 0.648689 0.446727 0.031 Uiso 1 1 calc R . . . .
C9 C 0.8565(2) 0.3269(4) 0.1003(3) 0.0210(12) Uani 1 1 d . . . . .
H9 H 0.864861 0.266193 0.094160 0.025 Uiso 1 1 calc R . . . .
C12 C 0.8325(2) 0.5066(4) 0.1186(3) 0.0189(12) Uani 1 1 d . . . . .
C29 C 0.9412(3) 0.7391(5) -0.0325(3) 0.0342(16) Uani 1 1 d . . . . .
H29 H 0.964557 0.732993 -0.064878 0.041 Uiso 1 1 calc R . . . .
C57 C 0.7683(3) 0.8203(5) -0.0033(3) 0.0390(18) Uani 1 1 d D . . . .
H57A H 0.751092 0.771970 -0.030596 0.059 Uiso 1 1 calc GR . . . .
H57B H 0.800978 0.841701 -0.020755 0.059 Uiso 1 1 calc GR . . . .
H57C H 0.741768 0.869026 -0.002877 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.8810(3) 0.3904(4) 0.0682(3) 0.0250(13) Uani 1 1 d . . . . .
H10 H 0.907061 0.373883 0.040718 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8793(3) 0.6296(5) -0.0977(3) 0.0310(15) Uani 1 1 d . . . . .
H31A H 0.879053 0.566882 -0.085289 0.047 Uiso 1 1 calc GR . . . .
H31B H 0.906602 0.638775 -0.127232 0.047 Uiso 1 1 calc GR . . . .
H31C H 0.842611 0.646596 -0.119542 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.8895(2) 0.3687(4) 0.3040(3) 0.0236(13) Uani 1 1 d . . . . .
C40 C 0.6120(3) 0.6590(5) 0.1892(3) 0.0263(14) Uani 1 1 d . . . . .
C20 C 0.7140(3) 0.7466(4) 0.3223(3) 0.0222(12) Uani 1 1 d . . . . .
H20A H 0.711291 0.802949 0.342070 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8251(3) 0.9802(4) 0.2374(3) 0.0268(14) Uani 1 1 d . . . . .
H17 H 0.802749 0.984636 0.270934 0.032 Uiso 1 1 calc R . . . .
C14 C 0.8902(3) 0.9619(4) 0.1436(3) 0.0280(14) Uani 1 1 d . . . . .
H14 H 0.914012 0.955337 0.111685 0.034 Uiso 1 1 calc R . . . .
C56 C 0.6228(3) 0.3726(5) 0.5907(4) 0.0386(17) Uani 1 1 d . . . . .
H56A H 0.658470 0.350187 0.612039 0.058 Uiso 1 1 calc GR . . . .
H56B H 0.594617 0.362881 0.618969 0.058 Uiso 1 1 calc GR . . . .
H56C H 0.625834 0.436274 0.582210 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.8070(2) 0.4404(4) 0.1538(3) 0.0177(11) Uani 1 1 d . . . . .
C59 C 0.6444(3) 0.3831(5) 0.1554(4) 0.0369(17) Uani 1 1 d D . . . .
H59A H 0.672465 0.394689 0.127263 0.055 Uiso 1 1 calc GR . . . .
H59B H 0.608556 0.405457 0.134572 0.055 Uiso 1 1 calc GR . . . .
H59C H 0.641843 0.319004 0.162562 0.055 Uiso 1 1 calc GR . . . .
C58 C 0.6551(3) 0.5796(6) 0.0437(4) 0.0417(19) Uani 1 1 d D . . . .
H58A H 0.650251 0.538442 0.006948 0.062 Uiso 1 1 calc GR . . . .
H58B H 0.651128 0.640789 0.027677 0.062 Uiso 1 1 calc GR . . . .
H58C H 0.627074 0.567638 0.071775 0.062 Uiso 1 1 calc GR . . . .
C36 C 1.0000(3) 0.7325(6) 0.3098(4) 0.0428(19) Uani 1 1 d . . . . .
H36A H 0.980881 0.786327 0.320829 0.064 Uiso 1 1 calc GR . . . .
H36B H 1.039307 0.745598 0.310061 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.996037 0.686061 0.341711 0.064 Uiso 1 1 calc GR . . . .
C62 C 0.8591(3) 0.6385(5) 0.3303(3) 0.0351(16) Uani 1 1 d D . . . .
H62A H 0.864953 0.701688 0.322524 0.053 Uiso 1 1 calc GR . . . .
H62B H 0.893681 0.611844 0.351231 0.053 Uiso 1 1 calc GR . . . .
H62C H 0.830621 0.631818 0.358616 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.6129(3) 0.7455(5) 0.1651(4) 0.0367(17) Uani 1 1 d . . . . .
H39 H 0.581804 0.782145 0.168397 0.044 Uiso 1 1 calc R . . . .
C28 C 0.9566(3) 0.8008(5) 0.0169(4) 0.0354(16) Uani 1 1 d . . . . .
C5 C 0.6744(3) 0.1207(4) 0.2839(3) 0.0223(13) Uani 1 1 d . . . . .
C8 C 0.8186(2) 0.3499(4) 0.1430(3) 0.0179(11) Uani 1 1 d . . . . .
C47 C 0.5037(3) 0.2832(7) 0.1770(4) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.509388 0.327791 0.144328 0.076 Uiso 1 1 calc GR . . . .
H47B H 0.464071 0.272375 0.175668 0.076 Uiso 1 1 calc GR . . . .
H47C H 0.522170 0.227849 0.167913 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.7911(2) 0.2764(4) 0.1697(3) 0.0218(12) Uani 1 1 d . . . . .
H7 H 0.797068 0.219189 0.152775 0.026 Uiso 1 1 calc R . . . .
C46 C 0.8535(4) 0.1526(5) 0.3837(4) 0.0418(18) Uani 1 1 d . . . . .
H46A H 0.851634 0.156426 0.430275 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.889592 0.128720 0.377107 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.824205 0.113260 0.363076 0.063 Uiso 1 1 calc GR . . . .
C41 C 0.5612(3) 0.6253(6) 0.2138(4) 0.0425(19) Uani 1 1 d . . . . .
H41A H 0.552988 0.565033 0.197468 0.064 Uiso 1 1 calc GR . . . .
H41B H 0.529917 0.664347 0.198686 0.064 Uiso 1 1 calc GR . . . .
H41C H 0.567465 0.624453 0.261339 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.6936(2) 0.5822(4) 0.3343(3) 0.0172(11) Uani 1 1 d . . . . .
C54 C 0.5615(3) 0.2666(6) 0.5214(4) 0.0407(18) Uani 1 1 d . . . . .
H54 H 0.539282 0.267323 0.555269 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6823(3) 0.0398(4) 0.2549(3) 0.0270(14) Uani 1 1 d . . . . .
H4 H 0.704416 0.036521 0.221097 0.032 Uiso 1 1 calc R . . . .
C25 C 0.6668(2) 0.5164(4) 0.3675(3) 0.0193(12) Uani 1 1 d . . . . .
C53 C 0.5462(3) 0.2080(5) 0.4700(4) 0.0375(17) Uani 1 1 d . . . . .
C11 C 0.8680(3) 0.4802(4) 0.0752(3) 0.0217(12) Uani 1 1 d . . . . .
H11 H 0.883584 0.523715 0.050255 0.026 Uiso 1 1 calc R . . . .
C1 C 0.6178(3) 0.0555(5) 0.3489(3) 0.0304(15) Uani 1 1 d . . . . .
H1 H 0.594111 0.061080 0.381057 0.037 Uiso 1 1 calc R . . . .
C50 C 0.5174(3) 0.4230(5) 0.3304(4) 0.0393(18) Uani 1 1 d . . . . .
C60 C 0.7364(4) 0.2103(6) 0.4926(4) 0.052(2) Uani 1 1 d D . . . .
H60A H 0.757722 0.155370 0.491831 0.078 Uiso 1 1 calc GR . . . .
H60B H 0.704226 0.199469 0.514724 0.078 Uiso 1 1 calc GR . . . .
H60C H 0.759626 0.256366 0.515887 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.9978(3) 0.6256(5) 0.2181(4) 0.0345(16) Uani 1 1 d . . . . .
H34 H 1.025470 0.594238 0.245829 0.041 Uiso 1 1 calc R . . . .
C48 C 0.5277(3) 0.3168(5) 0.2435(4) 0.0338(16) Uani 1 1 d . . . . .
C24 C 0.6306(3) 0.5437(4) 0.4099(3) 0.0268(14) Uani 1 1 d . . . . .
H24A H 0.613171 0.499937 0.432898 0.032 Uiso 1 1 calc R . . . .
C49 C 0.5032(3) 0.3918(5) 0.2672(4) 0.0422(19) Uani 1 1 d . . . . .
H49 H 0.475645 0.422774 0.238953 0.051 Uiso 1 1 calc R . . . .
O25 O 0.7590(2) 0.5992(3) -0.0265(2) 0.0359(12) Uani 1 1 d . . . . .
H25 H 0.791215 0.619704 -0.018228 0.054 Uiso 1 1 calc GR . . . .
C63 C 0.7594(3) 0.5232(5) -0.0656(4) 0.0411(18) Uani 1 1 d . . . . .
H63A H 0.768410 0.540288 -0.108207 0.062 Uiso 1 1 calc GR . . . .
H63B H 0.722898 0.495122 -0.070784 0.062 Uiso 1 1 calc GR . . . .
H63C H 0.787213 0.481304 -0.044976 0.062 Uiso 1 1 calc GR . . . .
O26 O 0.7274(2) 0.4530(4) 0.5080(3) 0.0487(15) Uani 1 1 d . . . . .
H26 H 0.711216 0.404160 0.500080 0.073 Uiso 1 1 calc GR . . . .
C64 C 0.7568(3) 0.4509(6) 0.5684(3) 0.0417(19) Uani 1 1 d . . . . .
H64A H 0.779359 0.504785 0.575577 0.063 Uiso 1 1 calc GR . . . .
H64B H 0.780992 0.398673 0.572585 0.063 Uiso 1 1 calc GR . . . .
H64C H 0.731466 0.447739 0.600672 0.063 Uiso 1 1 calc GR . . . .


_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
Eu3 Eu2 3.8746(4) . ?
Eu3 Eu4 3.9446(4) . ?
Eu3 O24 2.563(4) . ?
Eu3 O12 2.406(4) . ?
Eu3 O3 2.408(4) . ?
Eu3 O5 2.414(4) . ?
Eu3 O2 2.376(4) . ?
Eu3 O4 2.401(4) . ?
Eu3 O11 2.459(4) . ?
Eu3 O20 2.583(5) . ?
Eu3 N6 2.524(5) . ?
Eu3 C19 3.238(6) . ?
Eu2 Eu1 3.9441(4) . ?
Eu2 O13 2.405(4) . ?
Eu2 O5 2.366(4) . ?
Eu2 O2 2.427(4) . ?
Eu2 O6 2.408(4) . ?
Eu2 O23 2.577(5) . ?
Eu2 O21 2.561(4) . ?
Eu2 O14 2.470(4) . ?
Eu2 O1 2.396(4) . ?
Eu2 N3 2.517(5) . ?
Eu2 C6 3.237(6) . ?
Eu4 O10 2.362(4) . ?
Eu4 O8 2.403(4) . ?
Eu4 O3 2.406(4) . ?
Eu4 O19 2.485(4) . ?
Eu4 O4 2.358(4) . ?
Eu4 O9 2.326(5) . ?
Eu4 O7 2.346(5) . ?
Eu4 N4 2.652(5) . ?
Eu1 O18 2.417(4) . ?
Eu1 O22 2.502(5) . ?
Eu1 O6 2.412(4) . ?
Eu1 O15 2.351(4) . ?
Eu1 O16 2.321(5) . ?
Eu1 O1 2.365(4) . ?
Eu1 O17 2.343(5) . ?
Eu1 N1 2.662(5) . ?
O10 C35 1.258(8) . ?
O13 C43 1.276(7) . ?
O8 C30 1.279(7) . ?
O24 C62 1.421(8) . ?
O12 C40 1.272(8) . ?
O3 C12 1.347(7) . ?
O18 C55 1.270(8) . ?
O5 C26 1.343(7) . ?
O22 C60 1.415(9) . ?
O2 C13 1.336(7) . ?
O19 C57 1.437(8) . ?
O6 C25 1.347(7) . ?
O15 C48 1.262(8) . ?
O16 C50 1.264(10) . ?
O4 C19 1.298(7) . ?
O9 C33 1.270(8) . ?
O23 C61 1.426(8) . ?
O21 C59 1.428(8) . ?
O11 C38 1.267(8) . ?
O7 C28 1.262(9) . ?
O14 C45 1.267(8) . ?
O1 C6 1.297(7) . ?
O17 C53 1.252(9) . ?
O20 C58 1.435(8) . ?
N1 C5 1.349(8) . ?
N1 C1 1.339(8) . ?
N4 C18 1.341(8) . ?
N4 C14 1.343(8) . ?
N6 N5 1.426(7) . ?
N6 C20 1.274(8) . ?
N2 N3 1.417(7) . ?
N2 C6 1.298(8) . ?
N3 C7 1.285(8) . ?
N5 C19 1.297(8) . ?
C27 C28 1.510(10) . ?
C42 C43 1.520(10) . ?
C52 C53 1.538(10) . ?
C35 C36 1.525(9) . ?
C35 C34 1.391(10) . ?
C45 C44 1.392(10) . ?
C45 C46 1.514(9) . ?
C3 C2 1.399(10) . ?
C3 C4 1.389(9) . ?
C15 C16 1.379(10) . ?
C15 C14 1.382(9) . ?
C30 C29 1.388(10) . ?
C30 C31 1.512(9) . ?
C6 C5 1.486(8) . ?
C22 C21 1.406(8) . ?
C22 C23 1.375(10) . ?
C51 C50 1.510(11) . ?
C55 C56 1.513(10) . ?
C55 C54 1.391(10) . ?
C38 C37 1.506(10) . ?
C38 C39 1.408(11) . ?
C18 C19 1.497(8) . ?
C18 C17 1.390(9) . ?
C33 C32 1.504(10) . ?
C33 C34 1.384(10) . ?
C21 C20 1.455(8) . ?
C21 C26 1.424(8) . ?
C44 C43 1.391(9) . ?
C16 C17 1.391(9) . ?
C2 C1 1.369(10) . ?
C23 C24 1.381(9) . ?
C9 C10 1.355(9) . ?
C9 C8 1.417(8) . ?
C12 C13 1.432(8) . ?
C12 C11 1.399(8) . ?
C29 C28 1.398(10) . ?
C10 C11 1.403(9) . ?
C40 C39 1.397(10) . ?
C40 C41 1.500(10) . ?
C13 C8 1.418(8) . ?
C5 C4 1.386(9) . ?
C8 C7 1.447(8) . ?
C47 C48 1.512(10) . ?
C26 C25 1.423(8) . ?
C54 C53 1.398(11) . ?
C25 C24 1.400(8) . ?
C50 C49 1.392(12) . ?
C48 C49 1.403(11) . ?
O25 C63 1.405(8) . ?
O26 C64 1.357(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Eu2 Eu3 Eu4 128.530(10) . . ?
O24 Eu3 Eu2 67.59(10) . . ?
O24 Eu3 Eu4 70.64(10) . . ?
O24 Eu3 O20 135.31(14) . . ?
O24 Eu3 C19 75.40(14) . . ?
O12 Eu3 Eu2 81.47(10) . . ?
O12 Eu3 Eu4 147.34(10) . . ?
O12 Eu3 O24 141.28(14) . . ?
O12 Eu3 O3 139.69(14) . . ?
O12 Eu3 O5 69.08(14) . . ?
O12 Eu3 O11 69.76(15) . . ?
O12 Eu3 O20 71.74(14) . . ?
O12 Eu3 N6 85.72(15) . . ?
O12 Eu3 C19 116.74(15) . . ?
O3 Eu3 Eu2 102.65(10) . . ?
O3 Eu3 Eu4 34.95(9) . . ?
O3 Eu3 O24 72.33(14) . . ?
O3 Eu3 O5 133.77(13) . . ?
O3 Eu3 O11 99.45(14) . . ?
O3 Eu3 O20 68.13(14) . . ?
O3 Eu3 N6 129.96(15) . . ?
O3 Eu3 C19 88.74(14) . . ?
O5 Eu3 Eu2 35.43(9) . . ?
O5 Eu3 Eu4 142.28(9) . . ?
O5 Eu3 O24 72.22(14) . . ?
O5 Eu3 O11 126.77(14) . . ?
O5 Eu3 O20 124.35(15) . . ?
O5 Eu3 N6 70.65(15) . . ?
O5 Eu3 C19 109.77(14) . . ?
O2 Eu3 Eu2 36.68(9) . . ?
O2 Eu3 Eu4 101.81(10) . . ?
O2 Eu3 O24 71.59(13) . . ?
O2 Eu3 O12 97.39(14) . . ?
O2 Eu3 O3 69.19(13) . . ?
O2 Eu3 O5 72.10(13) . . ?
O2 Eu3 O4 128.91(14) . . ?
O2 Eu3 O11 145.51(14) . . ?
O2 Eu3 O20 75.55(15) . . ?
O2 Eu3 N6 138.60(15) . . ?
O2 Eu3 C19 144.49(14) . . ?
O4 Eu3 Eu2 136.92(10) . . ?
O4 Eu3 Eu4 33.67(10) . . ?
O4 Eu3 O24 69.62(14) . . ?
O4 Eu3 O12 133.55(14) . . ?
O4 Eu3 O3 68.24(14) . . ?
O4 Eu3 O5 123.44(14) . . ?
O4 Eu3 O11 69.01(14) . . ?
O4 Eu3 O20 112.16(15) . . ?
O4 Eu3 N6 63.15(15) . . ?
O4 Eu3 C19 20.50(15) . . ?
O11 Eu3 Eu2 151.23(11) . . ?
O11 Eu3 Eu4 79.57(11) . . ?
O11 Eu3 O24 137.82(14) . . ?
O11 Eu3 O20 70.05(15) . . ?
O11 Eu3 N6 74.06(16) . . ?
O11 Eu3 C19 62.92(15) . . ?
O20 Eu3 Eu2 101.55(11) . . ?
O20 Eu3 Eu4 87.73(11) . . ?
O20 Eu3 C19 122.66(15) . . ?
N6 Eu3 Eu2 104.46(12) . . ?
N6 Eu3 Eu4 96.69(12) . . ?
N6 Eu3 O24 80.37(15) . . ?
N6 Eu3 O20 142.38(16) . . ?
N6 Eu3 C19 43.39(16) . . ?
C19 Eu3 Eu2 135.22(10) . . ?
C19 Eu3 Eu4 54.02(11) . . ?
Eu3 Eu2 Eu1 129.080(10) . . ?
O13 Eu2 Eu3 81.09(10) . . ?
O13 Eu2 Eu1 147.00(10) . . ?
O13 Eu2 O2 69.05(14) . . ?
O13 Eu2 O6 139.94(14) . . ?
O13 Eu2 O23 71.71(14) . . ?
O13 Eu2 O21 140.72(15) . . ?
O13 Eu2 O14 69.36(14) . . ?
O13 Eu2 N3 85.45(15) . . ?
O13 Eu2 C6 116.29(15) . . ?
O5 Eu2 Eu3 36.25(9) . . ?
O5 Eu2 Eu1 102.99(10) . . ?
O5 Eu2 O13 96.05(14) . . ?
O5 Eu2 O2 72.02(13) . . ?
O5 Eu2 O6 69.74(14) . . ?
O5 Eu2 O23 74.77(15) . . ?
O5 Eu2 O21 72.35(14) . . ?
O5 Eu2 O14 144.80(14) . . ?
O5 Eu2 O1 130.47(14) . . ?
O5 Eu2 N3 139.52(15) . . ?
O5 Eu2 C6 146.49(14) . . ?
O2 Eu2 Eu3 35.77(9) . . ?
O2 Eu2 Eu1 142.61(9) . . ?
O2 Eu2 O23 124.44(15) . . ?
O2 Eu2 O21 71.68(14) . . ?
O2 Eu2 O14 126.11(14) . . ?
O2 Eu2 N3 70.88(15) . . ?
O2 Eu2 C6 110.13(14) . . ?
O6 Eu2 Eu3 102.34(10) . . ?
O6 Eu2 Eu1 35.12(10) . . ?
O6 Eu2 O2 133.47(14) . . ?
O6 Eu2 O23 68.45(14) . . ?
O6 Eu2 O21 72.24(15) . . ?
O6 Eu2 O14 100.40(14) . . ?
O6 Eu2 N3 130.01(15) . . ?
O6 Eu2 C6 88.87(14) . . ?
O23 Eu2 Eu3 101.08(11) . . ?
O23 Eu2 Eu1 87.49(11) . . ?
O23 Eu2 C6 121.99(15) . . ?
O21 Eu2 Eu3 67.39(10) . . ?
O21 Eu2 Eu1 71.60(11) . . ?
O21 Eu2 O23 135.31(14) . . ?
O21 Eu2 C6 76.75(14) . . ?
O14 Eu2 Eu3 150.44(10) . . ?
O14 Eu2 Eu1 79.74(10) . . ?
O14 Eu2 O23 70.28(15) . . ?
O14 Eu2 O21 138.60(14) . . ?
O14 Eu2 N3 73.14(16) . . ?
O14 Eu2 C6 62.21(14) . . ?
O1 Eu2 Eu3 137.70(10) . . ?
O1 Eu2 Eu1 33.81(10) . . ?
O1 Eu2 O13 133.28(14) . . ?
O1 Eu2 O2 123.45(14) . . ?
O1 Eu2 O6 68.46(14) . . ?
O1 Eu2 O23 112.04(15) . . ?
O1 Eu2 O21 70.58(14) . . ?
O1 Eu2 O14 68.98(14) . . ?
O1 Eu2 N3 62.99(15) . . ?
O1 Eu2 C6 20.43(14) . . ?
N3 Eu2 Eu3 105.25(12) . . ?
N3 Eu2 Eu1 96.71(12) . . ?
N3 Eu2 O23 141.77(16) . . ?
N3 Eu2 O21 81.10(16) . . ?
N3 Eu2 C6 43.42(16) . . ?
C6 Eu2 Eu3 136.45(10) . . ?
C6 Eu2 Eu1 54.02(11) . . ?
O10 Eu4 Eu3 96.98(12) . . ?
O10 Eu4 O8 146.58(15) . . ?
O10 Eu4 O3 107.15(15) . . ?
O10 Eu4 O19 139.33(16) . . ?
O10 Eu4 N4 70.74(16) . . ?
O8 Eu4 Eu3 107.47(10) . . ?
O8 Eu4 O3 82.65(14) . . ?
O8 Eu4 O19 71.82(15) . . ?
O8 Eu4 N4 126.37(16) . . ?
O3 Eu4 Eu3 34.98(9) . . ?
O3 Eu4 O19 85.54(15) . . ?
O3 Eu4 N4 132.02(15) . . ?
O19 Eu4 Eu3 71.27(10) . . ?
O19 Eu4 N4 72.33(16) . . ?
O4 Eu4 Eu3 34.37(10) . . ?
O4 Eu4 O10 78.95(15) . . ?
O4 Eu4 O8 133.32(14) . . ?
O4 Eu4 O3 68.96(13) . . ?
O4 Eu4 O19 69.78(14) . . ?
O4 Eu4 N4 63.57(15) . . ?
O9 Eu4 Eu3 113.25(12) . . ?
O9 Eu4 O10 72.56(16) . . ?
O9 Eu4 O8 76.94(16) . . ?
O9 Eu4 O3 84.14(15) . . ?
O9 Eu4 O19 148.08(16) . . ?
O9 Eu4 O4 132.59(16) . . ?
O9 Eu4 O7 80.21(17) . . ?
O9 Eu4 N4 134.54(16) . . ?
O7 Eu4 Eu3 166.36(13) . . ?
O7 Eu4 O10 89.02(17) . . ?
O7 Eu4 O8 72.44(16) . . ?
O7 Eu4 O3 152.97(15) . . ?
O7 Eu4 O19 96.24(17) . . ?
O7 Eu4 O4 136.85(15) . . ?
O7 Eu4 N4 73.32(17) . . ?
N4 Eu4 Eu3 97.05(12) . . ?
O18 Eu1 Eu2 108.55(10) . . ?
O18 Eu1 O22 70.54(16) . . ?
O18 Eu1 N1 123.56(16) . . ?
O22 Eu1 Eu2 70.43(11) . . ?
O22 Eu1 N1 72.12(17) . . ?
O6 Eu1 Eu2 35.04(9) . . ?
O6 Eu1 O18 84.65(14) . . ?
O6 Eu1 O22 84.87(15) . . ?
O6 Eu1 N1 131.72(15) . . ?
O15 Eu1 Eu2 96.49(11) . . ?
O15 Eu1 O18 147.11(15) . . ?
O15 Eu1 O22 140.05(16) . . ?
O15 Eu1 O6 106.11(15) . . ?
O15 Eu1 O1 78.52(15) . . ?
O15 Eu1 N1 72.27(16) . . ?
O16 Eu1 Eu2 113.04(13) . . ?
O16 Eu1 O18 77.74(17) . . ?
O16 Eu1 O22 147.03(17) . . ?
O16 Eu1 O6 83.47(16) . . ?
O16 Eu1 O15 72.91(17) . . ?
O16 Eu1 O1 132.45(17) . . ?
O16 Eu1 O17 81.11(19) . . ?
O16 Eu1 N1 136.11(17) . . ?
O1 Eu1 Eu2 34.31(10) . . ?
O1 Eu1 O18 133.64(14) . . ?
O1 Eu1 O22 69.80(15) . . ?
O1 Eu1 O6 68.88(14) . . ?
O1 Eu1 N1 63.50(15) . . ?
O17 Eu1 Eu2 165.84(13) . . ?
O17 Eu1 O18 72.64(16) . . ?
O17 Eu1 O22 97.43(17) . . ?
O17 Eu1 O6 154.76(15) . . ?
O17 Eu1 O15 88.29(17) . . ?
O17 Eu1 O1 135.50(16) . . ?
O17 Eu1 N1 72.00(17) . . ?
N1 Eu1 Eu2 96.70(12) . . ?
C35 O10 Eu4 134.4(4) . . ?
C43 O13 Eu2 135.5(4) . . ?
C30 O8 Eu4 131.6(4) . . ?
C62 O24 Eu3 126.5(4) . . ?
C40 O12 Eu3 134.6(4) . . ?
Eu4 O3 Eu3 110.06(15) . . ?
C12 O3 Eu3 115.6(3) . . ?
C12 O3 Eu4 131.8(3) . . ?
C55 O18 Eu1 132.0(4) . . ?
Eu2 O5 Eu3 108.32(15) . . ?
C26 O5 Eu3 131.0(3) . . ?
C26 O5 Eu2 116.7(3) . . ?
C60 O22 Eu1 133.4(5) . . ?
Eu3 O2 Eu2 107.55(15) . . ?
C13 O2 Eu3 117.4(3) . . ?
C13 O2 Eu2 131.3(3) . . ?
C57 O19 Eu4 131.5(4) . . ?
Eu2 O6 Eu1 109.84(16) . . ?
C25 O6 Eu2 114.7(3) . . ?
C25 O6 Eu1 133.8(3) . . ?
C48 O15 Eu1 134.4(5) . . ?
C50 O16 Eu1 134.6(5) . . ?
Eu4 O4 Eu3 111.96(16) . . ?
C19 O4 Eu3 119.1(4) . . ?
C19 O4 Eu4 128.3(4) . . ?
C33 O9 Eu4 134.8(4) . . ?
C61 O23 Eu2 131.6(4) . . ?
C59 O21 Eu2 125.5(4) . . ?
C38 O11 Eu3 133.2(4) . . ?
C28 O7 Eu4 131.4(5) . . ?
C45 O14 Eu2 133.1(4) . . ?
Eu1 O1 Eu2 111.87(16) . . ?
C6 O1 Eu2 119.4(4) . . ?
C6 O1 Eu1 127.8(4) . . ?
C53 O17 Eu1 133.7(5) . . ?
C58 O20 Eu3 131.1(4) . . ?
C5 N1 Eu1 115.8(4) . . ?
C1 N1 Eu1 127.0(5) . . ?
C1 N1 C5 117.1(6) . . ?
C18 N4 Eu4 116.0(4) . . ?
C18 N4 C14 117.8(6) . . ?
C14 N4 Eu4 126.1(5) . . ?
N5 N6 Eu3 118.1(4) . . ?
C20 N6 Eu3 130.1(4) . . ?
C20 N6 N5 111.1(5) . . ?
C6 N2 N3 110.5(5) . . ?
N2 N3 Eu2 118.0(4) . . ?
C7 N3 Eu2 129.0(4) . . ?
C7 N3 N2 111.9(5) . . ?
C19 N5 N6 109.9(5) . . ?
O10 C35 C36 116.8(6) . . ?
O10 C35 C34 125.7(6) . . ?
C34 C35 C36 117.5(6) . . ?
O14 C45 C44 125.3(6) . . ?
O14 C45 C46 115.8(6) . . ?
C44 C45 C46 119.0(6) . . ?
C4 C3 C2 117.5(6) . . ?
C16 C15 C14 118.6(6) . . ?
O8 C30 C29 124.5(6) . . ?
O8 C30 C31 116.3(6) . . ?
C29 C30 C31 119.2(6) . . ?
O1 C6 Eu2 40.1(3) . . ?
O1 C6 N2 125.9(6) . . ?
O1 C6 C5 117.2(5) . . ?
N2 C6 Eu2 86.8(4) . . ?
N2 C6 C5 116.9(5) . . ?
C5 C6 Eu2 154.4(4) . . ?
C23 C22 C21 121.3(6) . . ?
O18 C55 C56 116.2(6) . . ?
O18 C55 C54 124.9(6) . . ?
C54 C55 C56 118.8(6) . . ?
O11 C38 C37 116.9(6) . . ?
O11 C38 C39 124.3(6) . . ?
C39 C38 C37 118.8(6) . . ?
N4 C18 C19 115.7(5) . . ?
N4 C18 C17 122.2(6) . . ?
C17 C18 C19 122.0(6) . . ?
O9 C33 C32 115.7(7) . . ?
O9 C33 C34 125.0(6) . . ?
C34 C33 C32 119.3(7) . . ?
C22 C21 C20 116.3(5) . . ?
C22 C21 C26 119.2(6) . . ?
C26 C21 C20 124.3(5) . . ?
C43 C44 C45 124.1(6) . . ?
C15 C16 C17 118.6(6) . . ?
C1 C2 C3 118.6(6) . . ?
O4 C19 Eu3 40.4(3) . . ?
O4 C19 C18 116.1(5) . . ?
N5 C19 Eu3 87.5(4) . . ?
N5 C19 O4 126.9(5) . . ?
N5 C19 C18 117.0(5) . . ?
C18 C19 Eu3 154.1(4) . . ?
C22 C23 C24 119.5(6) . . ?
C10 C9 C8 120.9(5) . . ?
O3 C12 C13 118.8(5) . . ?
O3 C12 C11 121.9(5) . . ?
C11 C12 C13 119.3(5) . . ?
C30 C29 C28 124.9(6) . . ?
C9 C10 C11 120.4(6) . . ?
O13 C43 C42 115.6(6) . . ?
O13 C43 C44 124.6(6) . . ?
C44 C43 C42 119.8(6) . . ?
O12 C40 C39 123.8(6) . . ?
O12 C40 C41 116.5(6) . . ?
C39 C40 C41 119.7(6) . . ?
N6 C20 C21 126.0(6) . . ?
C18 C17 C16 119.2(6) . . ?
N4 C14 C15 123.5(6) . . ?
O2 C13 C12 118.4(5) . . ?
O2 C13 C8 123.1(5) . . ?
C8 C13 C12 118.5(5) . . ?
C40 C39 C38 125.0(6) . . ?
O7 C28 C27 115.5(7) . . ?
O7 C28 C29 125.6(6) . . ?
C29 C28 C27 118.9(7) . . ?
N1 C5 C6 115.4(5) . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 C6 122.4(6) . . ?
C9 C8 C13 119.8(5) . . ?
C9 C8 C7 115.9(5) . . ?
C13 C8 C7 124.1(5) . . ?
N3 C7 C8 127.0(6) . . ?
O5 C26 C21 122.3(5) . . ?
O5 C26 C25 118.7(5) . . ?
C25 C26 C21 119.0(5) . . ?
C55 C54 C53 125.5(7) . . ?
C5 C4 C3 120.0(6) . . ?
O6 C25 C26 119.4(5) . . ?
O6 C25 C24 121.8(5) . . ?
C24 C25 C26 118.7(6) . . ?
O17 C53 C52 116.9(7) . . ?
O17 C53 C54 125.0(7) . . ?
C54 C53 C52 118.1(7) . . ?
C12 C11 C10 120.8(6) . . ?
N1 C1 C2 124.5(7) . . ?
O16 C50 C51 115.5(7) . . ?
O16 C50 C49 125.7(7) . . ?
C49 C50 C51 118.8(8) . . ?
C33 C34 C35 123.8(6) . . ?
O15 C48 C47 116.7(7) . . ?
O15 C48 C49 125.7(7) . . ?
C49 C48 C47 117.5(7) . . ?
C23 C24 C25 122.0(6) . . ?
C50 C49 C48 122.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu3 O12 C40 C39 24.4(10) . . . . ?
Eu3 O12 C40 C41 -156.3(5) . . . . ?
Eu3 O3 C12 C13 -6.6(6) . . . . ?
Eu3 O3 C12 C11 172.8(4) . . . . ?
Eu3 O5 C26 C21 -35.4(8) . . . . ?
Eu3 O5 C26 C25 147.4(4) . . . . ?
Eu3 O2 C13 C12 5.3(6) . . . . ?
Eu3 O2 C13 C8 -172.7(4) . . . . ?
Eu3 O4 C19 N5 14.6(8) . . . . ?
Eu3 O4 C19 C18 -166.1(4) . . . . ?
Eu3 O11 C38 C37 161.8(5) . . . . ?
Eu3 O11 C38 C39 -19.1(10) . . . . ?
Eu3 N6 N5 C19 -11.9(6) . . . . ?
Eu3 N6 C20 C21 13.0(9) . . . . ?
Eu2 O13 C43 C42 161.0(5) . . . . ?
Eu2 O13 C43 C44 -19.7(10) . . . . ?
Eu2 O5 C26 C21 170.0(4) . . . . ?
Eu2 O5 C26 C25 -7.2(6) . . . . ?
Eu2 O2 C13 C12 -149.8(4) . . . . ?
Eu2 O2 C13 C8 32.2(8) . . . . ?
Eu2 O6 C25 C26 6.2(7) . . . . ?
Eu2 O6 C25 C24 -172.6(5) . . . . ?
Eu2 O14 C45 C44 20.2(10) . . . . ?
Eu2 O14 C45 C46 -160.4(5) . . . . ?
Eu2 O1 C6 N2 -15.0(8) . . . . ?
Eu2 O1 C6 C5 164.7(4) . . . . ?
Eu2 N3 C7 C8 -17.4(9) . . . . ?
Eu2 C6 C5 N1 20.7(12) . . . . ?
Eu2 C6 C5 C4 -157.9(7) . . . . ?
Eu4 O10 C35 C36 -173.7(5) . . . . ?
Eu4 O10 C35 C34 5.6(11) . . . . ?
Eu4 O8 C30 C29 -16.5(10) . . . . ?
Eu4 O8 C30 C31 164.2(4) . . . . ?
Eu4 O3 C12 C13 153.5(4) . . . . ?
Eu4 O3 C12 C11 -27.1(8) . . . . ?
Eu4 O4 C19 Eu3 170.0(6) . . . . ?
Eu4 O4 C19 N5 -175.4(5) . . . . ?
Eu4 O4 C19 C18 3.9(7) . . . . ?
Eu4 O9 C33 C32 162.5(5) . . . . ?
Eu4 O9 C33 C34 -20.0(11) . . . . ?
Eu4 O7 C28 C27 -153.3(6) . . . . ?
Eu4 O7 C28 C29 27.7(12) . . . . ?
Eu4 N4 C18 C19 -5.3(6) . . . . ?
Eu4 N4 C18 C17 176.4(5) . . . . ?
Eu4 N4 C14 C15 -178.0(5) . . . . ?
Eu1 O18 C55 C56 -170.9(5) . . . . ?
Eu1 O18 C55 C54 12.7(11) . . . . ?
Eu1 O6 C25 C26 -157.1(4) . . . . ?
Eu1 O6 C25 C24 24.1(9) . . . . ?
Eu1 O15 C48 C47 174.0(5) . . . . ?
Eu1 O15 C48 C49 -7.0(12) . . . . ?
Eu1 O16 C50 C51 -163.4(6) . . . . ?
Eu1 O16 C50 C49 18.6(12) . . . . ?
Eu1 O1 C6 Eu2 -168.0(6) . . . . ?
Eu1 O1 C6 N2 176.9(5) . . . . ?
Eu1 O1 C6 C5 -3.4(7) . . . . ?
Eu1 O17 C53 C52 159.7(7) . . . . ?
Eu1 O17 C53 C54 -22.9(13) . . . . ?
Eu1 N1 C5 C6 6.2(7) . . . . ?
Eu1 N1 C5 C4 -175.2(5) . . . . ?
Eu1 N1 C1 C2 177.4(5) . . . . ?
O10 C35 C34 C33 6.8(12) . . . . ?
O8 C30 C29 C28 -6.2(12) . . . . ?
O12 C40 C39 C38 4.3(11) . . . . ?
O3 C12 C13 O2 1.0(8) . . . . ?
O3 C12 C13 C8 179.1(5) . . . . ?
O3 C12 C11 C10 177.5(5) . . . . ?
O18 C55 C54 C53 5.9(13) . . . . ?
O5 C26 C25 O6 0.5(8) . . . . ?
O5 C26 C25 C24 179.4(5) . . . . ?
O2 C13 C8 C9 -179.4(5) . . . . ?
O2 C13 C8 C7 5.1(9) . . . . ?
O6 C25 C24 C23 -179.8(6) . . . . ?
O15 C48 C49 C50 -6.4(13) . . . . ?
O16 C50 C49 C48 0.8(13) . . . . ?
O9 C33 C34 C35 0.0(12) . . . . ?
O11 C38 C39 C40 -6.3(11) . . . . ?
O14 C45 C44 C43 5.2(11) . . . . ?
O1 C6 C5 N1 -2.6(8) . . . . ?
O1 C6 C5 C4 178.8(6) . . . . ?
N1 C5 C4 C3 -2.3(10) . . . . ?
N4 C18 C19 Eu3 -19.3(12) . . . . ?
N4 C18 C19 O4 1.6(8) . . . . ?
N4 C18 C19 N5 -179.0(5) . . . . ?
N4 C18 C17 C16 1.6(10) . . . . ?
N6 N5 C19 Eu3 8.2(4) . . . . ?
N6 N5 C19 O4 -1.2(9) . . . . ?
N6 N5 C19 C18 179.5(5) . . . . ?
N2 N3 C7 C8 174.8(6) . . . . ?
N2 C6 C5 N1 177.1(5) . . . . ?
N2 C6 C5 C4 -1.4(9) . . . . ?
N3 N2 C6 Eu2 -9.3(4) . . . . ?
N3 N2 C6 O1 0.3(9) . . . . ?
N3 N2 C6 C5 -179.4(5) . . . . ?
N5 N6 C20 C21 -176.7(6) . . . . ?
C45 C44 C43 O13 -6.1(11) . . . . ?
C45 C44 C43 C42 173.1(7) . . . . ?
C3 C2 C1 N1 -2.9(10) . . . . ?
C15 C16 C17 C18 -1.1(10) . . . . ?
C30 C29 C28 O7 0.9(13) . . . . ?
C30 C29 C28 C27 -178.1(8) . . . . ?
C6 N2 N3 Eu2 13.6(6) . . . . ?
C6 N2 N3 C7 -177.2(5) . . . . ?
C6 C5 C4 C3 176.2(6) . . . . ?
C22 C21 C20 N6 -168.8(6) . . . . ?
C22 C21 C26 O5 179.3(5) . . . . ?
C22 C21 C26 C25 -3.5(9) . . . . ?
C22 C23 C24 C25 -3.3(10) . . . . ?
C51 C50 C49 C48 -177.0(8) . . . . ?
C55 C54 C53 O17 -1.3(14) . . . . ?
C55 C54 C53 C52 176.0(9) . . . . ?
C18 N4 C14 C15 -1.9(9) . . . . ?
C21 C22 C23 C24 1.8(10) . . . . ?
C21 C26 C25 O6 -176.8(5) . . . . ?
C21 C26 C25 C24 2.1(8) . . . . ?
C37 C38 C39 C40 172.8(7) . . . . ?
C16 C15 C14 N4 2.4(10) . . . . ?
C32 C33 C34 C35 177.4(7) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C19 C18 C17 C16 -176.7(6) . . . . ?
C23 C22 C21 C20 -174.5(6) . . . . ?
C23 C22 C21 C26 1.6(9) . . . . ?
C9 C10 C11 C12 4.2(9) . . . . ?
C9 C8 C7 N3 172.7(6) . . . . ?
C12 C13 C8 C9 2.7(8) . . . . ?
C12 C13 C8 C7 -172.9(5) . . . . ?
C10 C9 C8 C13 -1.6(9) . . . . ?
C10 C9 C8 C7 174.3(6) . . . . ?
C31 C30 C29 C28 173.1(7) . . . . ?
C20 N6 N5 C19 176.4(5) . . . . ?
C20 C21 C26 O5 -4.9(9) . . . . ?
C20 C21 C26 C25 172.3(6) . . . . ?
C17 C18 C19 Eu3 159.1(7) . . . . ?
C17 C18 C19 O4 180.0(6) . . . . ?
C17 C18 C19 N5 -0.6(9) . . . . ?
C14 N4 C18 C19 178.2(5) . . . . ?
C14 N4 C18 C17 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C56 C55 C54 C53 -170.5(8) . . . . ?
C13 C12 C11 C10 -3.1(9) . . . . ?
C13 C8 C7 N3 -11.6(10) . . . . ?
C36 C35 C34 C33 -173.9(7) . . . . ?
C5 N1 C1 C2 1.4(10) . . . . ?
C8 C9 C10 C11 -1.8(9) . . . . ?
C47 C48 C49 C50 172.5(8) . . . . ?
C46 C45 C44 C43 -174.2(7) . . . . ?
C41 C40 C39 C38 -175.0(7) . . . . ?
C26 C21 C20 N6 15.3(10) . . . . ?
C26 C25 C24 C23 1.3(9) . . . . ?
C4 C3 C2 C1 1.7(10) . . . . ?
C11 C12 C13 O2 -178.4(5) . . . . ?
C11 C12 C13 C8 -0.3(8) . . . . ?
C1 N1 C5 C6 -177.3(5) . . . . ?
C1 N1 C5 C4 1.3(9) . . . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1949165'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H74 N6 O22 Tb4, C H4 O'
_chemical_formula_sum            'C61 H78 N6 O23 Tb4'
_chemical_formula_weight         1898.97
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3614(16)
_cell_length_b                   12.8302(13)
_cell_length_c                   35.007(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.671(3)
_cell_angle_gamma                90
_cell_volume                     6876.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.7946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127695
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8236
_reflns_number_total             13069
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.653
_refine_diff_density_min         -2.965
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13069
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0944
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+550.1950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O19-H19
 0.87 with sigma of 0.01
 O20-H20A
 0.87 with sigma of 0.01
 O21-H21
 0.87 with sigma of 0.01
 O22-H22
 0.87 with sigma of 0.01
 C57-H19
 1.93977 with sigma of 0.02
 Tb4-H19
 3.066695 with sigma of 0.02
 C58-H20A
 1.928834 with sigma of 0.02
 Tb3-H20A
 3.011072 with sigma of 0.02
 C59-H21
 1.871392 with sigma of 0.02
 Tb2-H21
 2.998326 with sigma of 0.02
 C60-H22
 1.943787 with sigma of 0.02
 Tb1-H22
 2.978219 with sigma of 0.02
3. Rigid bond restraints
 N6, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C56, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C23(H23), C22(H22A), C4(H4), C3(H3), C2(H2), C1(H1),
 C11(H11), C10(H10), C9(H9), C7(H7), C44(H44), C29(H29), C17(H17), C16(H16),
 C15(H15), C14(H14), C34(H34), C49(H49), C39(H39), C54(H54)
5.b Fitted hexagon refined as free rotating group:
 C26(C25,C24,C23,C22,C21), N1(C5,C4,C3,C2,C1), C13(C12,C11,C10,C9,C8), N4(C18,
 C17,C16,C15,C14)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C36(H36A,H36B,
 H36C), C51(H51A,H51B,H51C), C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C37(H37A,
 H37B,H37C), C42(H42A,H42B,H42C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C),
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C61(H61A,H61B,H61C), C31(H31A,H31B,
 H31C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C)
5.d Idealised tetrahedral OH refined as rotating group:
 O23(H23A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Tb2 Tb 0.52538(6) 0.08917(7) 0.30220(3) 0.0242(2) Uani 1 1 d D . . . .
Tb3 Tb 0.48155(6) 0.04587(7) 0.19469(3) 0.0239(2) Uani 1 1 d D . . . .
Tb1 Tb 0.42077(6) -0.02804(8) 0.39059(3) 0.0264(2) Uani 1 1 d D . . . .
Tb4 Tb 0.58965(6) 0.16285(8) 0.10715(3) 0.0271(2) Uani 1 1 d D . . . .
O8 O 0.5378(10) 0.3246(12) 0.0867(4) 0.041(4) Uani 1 1 d . . . . .
O5 O 0.5057(8) -0.0389(10) 0.2549(4) 0.027(3) Uani 1 1 d . . . . .
O3 O 0.5225(8) 0.2002(10) 0.1671(4) 0.024(3) Uani 1 1 d . . . . .
O6 O 0.4857(8) -0.0646(10) 0.3297(3) 0.025(3) Uani 1 1 d . . . . .
O4 O 0.5435(8) 0.0100(10) 0.1370(4) 0.029(3) Uani 1 1 d . . . . .
O2 O 0.4997(8) 0.1728(10) 0.2420(4) 0.029(3) Uani 1 1 d . . . . .
O12 O 0.3419(8) 0.0209(11) 0.2175(4) 0.037(3) Uani 1 1 d . . . . .
O10 O 0.6904(8) 0.2721(12) 0.1367(4) 0.036(4) Uani 1 1 d . . . . .
O1 O 0.4675(8) 0.1227(10) 0.3605(4) 0.028(3) Uani 1 1 d . . . . .
C20 C 0.4790(10) -0.2217(14) 0.1994(5) 0.019(3) Uani 1 1 d . U . . .
H20 H 0.474838 -0.286728 0.186407 0.023 Uiso 1 1 calc R . . . .
O15 O 0.3174(8) -0.1338(11) 0.3616(4) 0.034(3) Uani 1 1 d . . . . .
O9 O 0.7175(9) 0.0710(12) 0.1156(4) 0.042(4) Uani 1 1 d . . . . .
O7 O 0.6451(10) 0.1996(13) 0.0483(4) 0.044(4) Uani 1 1 d . . . . .
O13 O 0.6621(8) 0.1137(12) 0.2788(4) 0.035(3) Uani 1 1 d . . . . .
O19 O 0.4322(8) 0.1462(12) 0.0874(4) 0.036(3) Uani 1 1 d D . . . .
H19 H 0.4007(19) 0.091(4) 0.092(4) 0.054 Uiso 1 1 d DR . . . .
O20 O 0.6383(8) 0.0434(10) 0.2085(4) 0.028(3) Uani 1 1 d D . . . .
H20A H 0.670(2) 0.097(4) 0.216(6) 0.043 Uiso 1 1 d DR . . . .
N3 N 0.5063(10) 0.2687(13) 0.3161(5) 0.031(4) Uani 1 1 d . . . . .
O11 O 0.3698(8) 0.0312(12) 0.1427(4) 0.038(4) Uani 1 1 d . . . . .
O16 O 0.2958(9) 0.0697(12) 0.3827(4) 0.041(4) Uani 1 1 d . . . . .
O21 O 0.3674(8) 0.0912(13) 0.2893(4) 0.041(4) Uani 1 1 d D . . . .
H21 H 0.339(2) 0.041(7) 0.277(5) 0.062 Uiso 1 1 d DR . . . .
O22 O 0.5778(8) -0.0119(11) 0.4099(4) 0.033(3) Uani 1 1 d D . . . .
H22 H 0.602(3) 0.050(3) 0.409(6) 0.049 Uiso 1 1 d DR . . . .
O18 O 0.3634(10) -0.0647(11) 0.4486(4) 0.043(4) Uani 1 1 d . . . . .
O17 O 0.4648(9) -0.1940(11) 0.4104(4) 0.034(3) Uani 1 1 d . . . . .
O14 O 0.6381(9) 0.1061(12) 0.3542(4) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.4896(11) 0.3013(13) 0.3543(5) 0.033(4) Uani 1 1 d . . . . .
N5 N 0.5132(10) -0.1635(13) 0.1415(5) 0.029(4) Uani 1 1 d . . . . .
C26 C 0.4816(8) -0.1340(8) 0.2669(3) 0.027(4) Uani 1 1 d . . . . .
C25 C 0.4727(8) -0.1471(8) 0.3058(3) 0.029(4) Uani 1 1 d G U . . .
C24 C 0.4484(8) -0.2435(10) 0.3196(3) 0.035(5) Uani 1 1 d G . . . .
H24 H 0.442289 -0.252448 0.346234 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4330(8) -0.3267(8) 0.2946(3) 0.034(5) Uani 1 1 d G . . . .
H23 H 0.416376 -0.392564 0.304046 0.041 Uiso 1 1 calc R . . . .
C22 C 0.4419(9) -0.3136(8) 0.2557(3) 0.030(5) Uani 1 1 d G . . . .
H22A H 0.431394 -0.370470 0.238557 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4662(9) -0.2172(10) 0.2418(3) 0.034(5) Uani 1 1 d G U . . .
N6 N 0.4957(9) -0.1377(12) 0.1804(4) 0.023(2) Uani 1 1 d . U . . .
N1 N 0.4423(8) 0.1423(7) 0.4334(3) 0.037(4) Uani 1 1 d . . . . .
C5 C 0.4587(8) 0.2336(9) 0.4138(2) 0.026(4) Uani 1 1 d G U . . .
C4 C 0.4630(9) 0.3283(8) 0.4332(3) 0.034(5) Uani 1 1 d G . . . .
H4 H 0.474179 0.390666 0.419809 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4507(9) 0.3317(8) 0.4721(3) 0.040(5) Uani 1 1 d G . . . .
H3 H 0.453628 0.396456 0.485278 0.048 Uiso 1 1 calc R . . . .
C2 C 0.4343(9) 0.2404(11) 0.4916(3) 0.038(5) Uani 1 1 d G U . . .
H2 H 0.425980 0.242786 0.518200 0.046 Uiso 1 1 calc R . . . .
C1 C 0.4301(9) 0.1457(8) 0.4723(3) 0.041(6) Uani 1 1 d G . . . .
H1 H 0.418884 0.083325 0.485653 0.050 Uiso 1 1 calc R . . . .
O23 O 0.8213(13) 0.0826(19) 0.0408(6) 0.077(6) Uani 1 1 d . . . . .
H23A H 0.777246 0.100105 0.051968 0.115 Uiso 1 1 calc GR . . . .
C13 C 0.5224(8) 0.2702(7) 0.2299(3) 0.023(4) Uani 1 1 d . . . . .
C12 C 0.5326(9) 0.2836(8) 0.1911(3) 0.032(5) Uani 1 1 d G . . . .
C11 C 0.5524(9) 0.3815(9) 0.1771(3) 0.034(5) Uani 1 1 d G . . . .
H11 H 0.559353 0.390683 0.150640 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5619(9) 0.4660(7) 0.2020(4) 0.034(5) Uani 1 1 d G . . . .
H10 H 0.575379 0.532910 0.192465 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5516(9) 0.4526(7) 0.2408(3) 0.034(5) Uani 1 1 d G . . . .
H9 H 0.558139 0.510319 0.257749 0.041 Uiso 1 1 calc R . . . .
C8 C 0.5319(8) 0.3547(9) 0.2547(3) 0.029(4) Uani 1 1 d G . . . .
C7 C 0.5149(11) 0.3561(14) 0.2946(5) 0.020(4) Uani 1 1 d . U . . .
H7 H 0.509317 0.421864 0.306618 0.024 Uiso 1 1 calc R . . . .
C44 C 0.7564(13) 0.1865(18) 0.3273(6) 0.035(5) Uani 1 1 d . . . . .
H44 H 0.806596 0.229047 0.332461 0.042 Uiso 1 1 calc R . . . .
C50 C 0.2157(13) 0.0555(17) 0.3675(6) 0.032(5) Uani 1 1 d . . . . .
C46 C 0.7465(15) 0.179(2) 0.3982(6) 0.053(7) Uani 1 1 d . . . . .
H46A H 0.710234 0.231921 0.409639 0.079 Uiso 1 1 calc GR . . . .
H46B H 0.806365 0.205763 0.397898 0.079 Uiso 1 1 calc GR . . . .
H46C H 0.746770 0.115245 0.413373 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.6087(15) 0.3759(19) 0.0338(7) 0.045(6) Uani 1 1 d . . . . .
H29 H 0.618882 0.431133 0.016687 0.054 Uiso 1 1 calc R . . . .
N4 N 0.5729(8) -0.0097(9) 0.0643(3) 0.039(4) Uani 1 1 d . . . . .
C18 C 0.5466(8) -0.0980(11) 0.0832(3) 0.043(6) Uani 1 1 d G . . . .
C17 C 0.5385(9) -0.1928(9) 0.0640(4) 0.037(5) Uani 1 1 d G . . . .
H17 H 0.520462 -0.253139 0.076982 0.045 Uiso 1 1 calc R . . . .
C16 C 0.5567(9) -0.1992(9) 0.0258(4) 0.045(6) Uani 1 1 d G . . . .
H16 H 0.551147 -0.264002 0.012716 0.054 Uiso 1 1 calc R . . . .
C15 C 0.5831(9) -0.1109(11) 0.0069(3) 0.044(6) Uani 1 1 d G . . . .
H15 H 0.595510 -0.115346 -0.019214 0.053 Uiso 1 1 calc R . . . .
C14 C 0.5912(8) -0.0162(9) 0.0261(3) 0.033(5) Uani 1 1 d G . . . .
H14 H 0.609188 0.044173 0.013122 0.040 Uiso 1 1 calc R . . . .
C43 C 0.7343(12) 0.1581(17) 0.2896(6) 0.033(5) Uani 1 1 d . . . . .
C59 C 0.3112(18) 0.1743(18) 0.2932(7) 0.056(7) Uani 1 1 d D . . . .
H59A H 0.313485 0.221166 0.271164 0.083 Uiso 1 1 calc GR . . . .
H59B H 0.328958 0.212345 0.316813 0.083 Uiso 1 1 calc GR . . . .
H59C H 0.251533 0.148230 0.294271 0.083 Uiso 1 1 calc GR . . . .
C19 C 0.5340(11) -0.0816(15) 0.1230(5) 0.024(4) Uani 1 1 d . U . . .
C53 C 0.4284(15) -0.2633(17) 0.4294(6) 0.040(5) Uani 1 1 d . . . . .
C45 C 0.7104(13) 0.1574(18) 0.3583(6) 0.037(5) Uani 1 1 d . . . . .
C58 C 0.6937(14) -0.0462(16) 0.2047(6) 0.042(6) Uani 1 1 d D . . . .
H58A H 0.677004 -0.081578 0.180433 0.063 Uiso 1 1 calc GR . . . .
H58B H 0.686982 -0.094338 0.226055 0.063 Uiso 1 1 calc GR . . . .
H58C H 0.754698 -0.023628 0.205213 0.063 Uiso 1 1 calc GR . . . .
C36 C 0.7954(14) 0.361(2) 0.1773(7) 0.051(7) Uani 1 1 d . . . . .
H36A H 0.795935 0.421170 0.160021 0.077 Uiso 1 1 calc GR . . . .
H36B H 0.854626 0.348603 0.189018 0.077 Uiso 1 1 calc GR . . . .
H36C H 0.756193 0.375237 0.197387 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.2725(15) -0.0285(17) 0.2063(7) 0.042(6) Uani 1 1 d . . . . .
C6 C 0.4721(12) 0.2198(18) 0.3728(6) 0.034(5) Uani 1 1 d . . . . .
C51 C 0.1550(15) 0.1442(18) 0.3746(8) 0.049(6) Uani 1 1 d . . . . .
H51A H 0.149719 0.151176 0.402174 0.074 Uiso 1 1 calc GR . . . .
H51B H 0.097341 0.130168 0.361498 0.074 Uiso 1 1 calc GR . . . .
H51C H 0.178385 0.208938 0.364669 0.074 Uiso 1 1 calc GR . . . .
C47 C 0.2027(15) -0.218(2) 0.3225(7) 0.053(7) Uani 1 1 d . . . . .
H47A H 0.246148 -0.242205 0.305539 0.079 Uiso 1 1 calc GR . . . .
H47B H 0.149296 -0.197369 0.307135 0.079 Uiso 1 1 calc GR . . . .
H47C H 0.189326 -0.274165 0.340048 0.079 Uiso 1 1 calc GR . . . .
C34 C 0.8158(14) 0.176(2) 0.1532(6) 0.043(6) Uani 1 1 d . . . . .
H34 H 0.871369 0.176840 0.167205 0.052 Uiso 1 1 calc R . . . .
C48 C 0.2391(13) -0.1242(16) 0.3457(6) 0.035(5) Uani 1 1 d . . . . .
C55 C 0.3411(17) -0.1475(18) 0.4653(7) 0.051(6) Uani 1 1 d . U . . .
C41 C 0.2134(14) -0.0527(18) 0.2369(7) 0.043(6) Uani 1 1 d . . . . .
H41A H 0.232656 -0.117201 0.250042 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.153523 -0.061527 0.225403 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.215090 0.004641 0.255473 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.1875(13) -0.036(2) 0.3503(7) 0.043(6) Uani 1 1 d . . . . .
H49 H 0.127906 -0.040111 0.340668 0.052 Uiso 1 1 calc R . . . .
C30 C 0.5569(18) 0.398(2) 0.0646(8) 0.054(7) Uani 1 1 d . . . . .
C38 C 0.2963(14) -0.0206(17) 0.1376(7) 0.039(5) Uani 1 1 d . . . . .
C39 C 0.2517(13) -0.0492(19) 0.1686(6) 0.037(5) Uani 1 1 d . . . . .
H39 H 0.199784 -0.088476 0.162878 0.044 Uiso 1 1 calc R . . . .
C54 C 0.3641(15) -0.2432(19) 0.4544(7) 0.046(6) Uani 1 1 d . . . . .
H54 H 0.334719 -0.301030 0.464370 0.056 Uiso 1 1 calc R . . . .
C35 C 0.7641(15) 0.266(2) 0.1550(7) 0.050(6) Uani 1 1 d . . . . .
C37 C 0.2658(15) -0.045(2) 0.0968(7) 0.060(8) Uani 1 1 d . . . . .
H37A H 0.239296 0.017639 0.084579 0.090 Uiso 1 1 calc GR . . . .
H37B H 0.222545 -0.100938 0.096124 0.090 Uiso 1 1 calc GR . . . .
H37C H 0.315715 -0.066638 0.082979 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.7926(14) 0.184(2) 0.2582(7) 0.059(8) Uani 1 1 d . . . . .
H42A H 0.830294 0.124099 0.253915 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.828821 0.244473 0.265823 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.756565 0.199815 0.234547 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.6461(15) 0.2782(19) 0.0268(6) 0.042(6) Uani 1 1 d . . . . .
C57 C 0.370(2) 0.235(2) 0.0821(10) 0.083(10) Uani 1 1 d D . . . .
H57A H 0.374138 0.265755 0.056655 0.125 Uiso 1 1 calc GR . . . .
H57B H 0.385487 0.288183 0.101756 0.125 Uiso 1 1 calc GR . . . .
H57C H 0.310671 0.210602 0.084566 0.125 Uiso 1 1 calc GR . . . .
C56 C 0.280(2) -0.133(3) 0.4978(10) 0.085(9) Uani 1 1 d . U . . .
H56A H 0.309655 -0.089502 0.518039 0.127 Uiso 1 1 calc GR . . . .
H56B H 0.266726 -0.201086 0.508453 0.127 Uiso 1 1 calc GR . . . .
H56C H 0.226285 -0.098843 0.487698 0.127 Uiso 1 1 calc GR . . . .
C27 C 0.697(2) 0.265(3) -0.0085(8) 0.080(10) Uani 1 1 d . . . . .
H27A H 0.756949 0.243978 -0.000646 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.696956 0.330581 -0.022638 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.668807 0.210523 -0.025090 0.120 Uiso 1 1 calc GR . . . .
C32 C 0.8556(16) -0.004(3) 0.1330(8) 0.070(9) Uani 1 1 d . . . . .
H32A H 0.835346 -0.060098 0.148948 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.914056 0.018465 0.143059 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.857866 -0.028783 0.106612 0.106 Uiso 1 1 calc GR . . . .
C61 C 0.811(2) -0.024(3) 0.0274(12) 0.108(14) Uani 1 1 d . . . . .
H61A H 0.777007 -0.025161 0.002529 0.162 Uiso 1 1 calc GR . . . .
H61B H 0.780659 -0.064782 0.045978 0.162 Uiso 1 1 calc GR . . . .
H61C H 0.868777 -0.054781 0.024813 0.162 Uiso 1 1 calc GR . . . .
C31 C 0.518(2) 0.5011(19) 0.0681(8) 0.068(9) Uani 1 1 d . . . . .
H31A H 0.454599 0.493705 0.069959 0.102 Uiso 1 1 calc GR . . . .
H31B H 0.527980 0.542972 0.045491 0.102 Uiso 1 1 calc GR . . . .
H31C H 0.543957 0.535806 0.091164 0.102 Uiso 1 1 calc GR . . . .
C52 C 0.4574(15) -0.3758(19) 0.4211(8) 0.052(7) Uani 1 1 d . . . . .
H52A H 0.456842 -0.386056 0.393352 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.417235 -0.425299 0.431723 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.516648 -0.387278 0.432979 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.7942(13) 0.0860(19) 0.1334(6) 0.039(5) Uani 1 1 d . . . . .
C60 C 0.6454(14) -0.0887(19) 0.4209(8) 0.065(8) Uani 1 1 d D . . . .
H60A H 0.667925 -0.117982 0.397761 0.097 Uiso 1 1 calc GR . . . .
H60B H 0.620581 -0.144594 0.435642 0.097 Uiso 1 1 calc GR . . . .
H60C H 0.693186 -0.054983 0.436541 0.097 Uiso 1 1 calc GR . . . .


_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
Tb2 Tb3 3.8098(13) . ?
Tb2 Tb1 3.9022(14) . ?
Tb2 O5 2.334(13) . ?
Tb2 O6 2.299(12) . ?
Tb2 O2 2.370(14) . ?
Tb2 O1 2.331(13) . ?
Tb2 O13 2.337(13) . ?
Tb2 N3 2.377(17) . ?
Tb2 O21 2.432(13) . ?
Tb2 O14 2.417(14) . ?
Tb3 Tb4 3.9025(14) . ?
Tb3 O5 2.376(12) . ?
Tb3 O3 2.314(12) . ?
Tb3 O4 2.346(13) . ?
Tb3 O2 2.322(13) . ?
Tb3 O12 2.372(13) . ?
Tb3 O20 2.417(12) . ?
Tb3 O11 2.406(13) . ?
Tb3 N6 2.420(15) . ?
Tb1 O6 2.471(12) . ?
Tb1 O1 2.344(13) . ?
Tb1 O15 2.264(13) . ?
Tb1 O16 2.292(15) . ?
Tb1 O22 2.461(13) . ?
Tb1 O18 2.325(15) . ?
Tb1 O17 2.323(14) . ?
Tb1 N1 2.655(9) . ?
Tb4 O8 2.315(15) . ?
Tb4 O3 2.459(13) . ?
Tb4 O4 2.359(13) . ?
Tb4 O10 2.274(14) . ?
Tb4 O9 2.289(14) . ?
Tb4 O7 2.342(15) . ?
Tb4 O19 2.470(13) . ?
Tb4 N4 2.676(9) . ?
O8 C30 1.27(3) . ?
O5 C26 1.351(15) . ?
O3 C12 1.362(15) . ?
O6 C25 1.354(15) . ?
O4 C19 1.28(2) . ?
O2 C13 1.373(16) . ?
O12 C40 1.27(3) . ?
O10 C35 1.25(3) . ?
O1 C6 1.32(3) . ?
C20 C21 1.516(19) . ?
C20 N6 1.30(2) . ?
O15 C48 1.29(2) . ?
O9 C33 1.30(2) . ?
O7 C28 1.26(3) . ?
O13 C43 1.28(2) . ?
O19 C57 1.49(3) . ?
O20 C58 1.44(2) . ?
N3 N2 1.45(2) . ?
N3 C7 1.36(2) . ?
O11 C38 1.31(2) . ?
O16 C50 1.31(2) . ?
O21 C59 1.38(3) . ?
O22 C60 1.46(2) . ?
O18 C55 1.27(3) . ?
O17 C53 1.27(2) . ?
O14 C45 1.29(2) . ?
N2 C6 1.27(3) . ?
N5 N6 1.45(2) . ?
N5 C19 1.29(2) . ?
C26 C25 1.3900 . ?
C26 C21 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.48(2) . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
O23 C61 1.45(4) . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C7 1.442(19) . ?
C44 C43 1.39(3) . ?
C44 C45 1.39(3) . ?
C50 C51 1.50(3) . ?
C50 C49 1.38(3) . ?
C46 C45 1.49(3) . ?
C29 C30 1.42(4) . ?
C29 C28 1.41(3) . ?
N4 C18 1.3900 . ?
N4 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 C19 1.44(2) . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C43 C42 1.51(3) . ?
C53 C54 1.40(3) . ?
C53 C52 1.54(3) . ?
C36 C35 1.50(4) . ?
C40 C41 1.49(3) . ?
C40 C39 1.36(3) . ?
C47 C48 1.53(3) . ?
C34 C35 1.42(3) . ?
C34 C33 1.37(3) . ?
C48 C49 1.40(3) . ?
C55 C54 1.34(3) . ?
C55 C56 1.54(4) . ?
C30 C31 1.47(3) . ?
C38 C39 1.38(3) . ?
C38 C37 1.50(3) . ?
C28 C27 1.52(3) . ?
C32 C33 1.49(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
Tb3 Tb2 Tb1 132.54(3) . . ?
O5 Tb2 Tb3 36.4(3) . . ?
O5 Tb2 Tb1 104.6(3) . . ?
O5 Tb2 O2 71.7(4) . . ?
O5 Tb2 O13 85.1(5) . . ?
O5 Tb2 N3 144.7(5) . . ?
O5 Tb2 O21 78.9(5) . . ?
O5 Tb2 O14 129.8(5) . . ?
O6 Tb2 Tb3 104.9(3) . . ?
O6 Tb2 Tb1 36.6(3) . . ?
O6 Tb2 O5 70.7(4) . . ?
O6 Tb2 O2 136.9(5) . . ?
O6 Tb2 O1 70.1(4) . . ?
O6 Tb2 O13 122.6(5) . . ?
O6 Tb2 N3 134.8(5) . . ?
O6 Tb2 O21 78.0(5) . . ?
O6 Tb2 O14 87.7(5) . . ?
O2 Tb2 Tb3 35.3(3) . . ?
O2 Tb2 Tb1 146.2(3) . . ?
O2 Tb2 N3 74.3(5) . . ?
O2 Tb2 O21 74.9(5) . . ?
O2 Tb2 O14 133.3(5) . . ?
O1 Tb2 Tb3 147.4(3) . . ?
O1 Tb2 Tb1 33.5(3) . . ?
O1 Tb2 O5 135.6(4) . . ?
O1 Tb2 O2 130.4(4) . . ?
O1 Tb2 O13 134.4(4) . . ?
O1 Tb2 N3 65.1(5) . . ?
O1 Tb2 O21 73.4(5) . . ?
O1 Tb2 O14 68.0(5) . . ?
O13 Tb2 Tb3 76.4(3) . . ?
O13 Tb2 Tb1 140.3(3) . . ?
O13 Tb2 O2 73.5(5) . . ?
O13 Tb2 N3 94.0(5) . . ?
O13 Tb2 O21 147.7(5) . . ?
O13 Tb2 O14 69.0(5) . . ?
N3 Tb2 Tb3 109.2(4) . . ?
N3 Tb2 Tb1 98.4(4) . . ?
N3 Tb2 O21 83.7(5) . . ?
N3 Tb2 O14 81.5(5) . . ?
O21 Tb2 Tb3 74.0(3) . . ?
O21 Tb2 Tb1 71.5(4) . . ?
O14 Tb2 Tb3 144.6(3) . . ?
O14 Tb2 Tb1 75.8(3) . . ?
O14 Tb2 O21 141.4(5) . . ?
Tb2 Tb3 Tb4 131.86(3) . . ?
O5 Tb3 Tb2 35.6(3) . . ?
O5 Tb3 Tb4 145.9(3) . . ?
O5 Tb3 O20 74.6(4) . . ?
O5 Tb3 O11 133.4(5) . . ?
O5 Tb3 N6 74.2(5) . . ?
O3 Tb3 Tb2 104.8(3) . . ?
O3 Tb3 Tb4 36.4(3) . . ?
O3 Tb3 O5 137.3(4) . . ?
O3 Tb3 O4 70.4(4) . . ?
O3 Tb3 O2 71.1(5) . . ?
O3 Tb3 O12 122.7(5) . . ?
O3 Tb3 O20 78.2(4) . . ?
O3 Tb3 O11 87.2(5) . . ?
O3 Tb3 N6 135.6(5) . . ?
O4 Tb3 Tb2 145.8(3) . . ?
O4 Tb3 Tb4 34.1(3) . . ?
O4 Tb3 O5 129.0(4) . . ?
O4 Tb3 O12 134.8(5) . . ?
O4 Tb3 O20 72.7(4) . . ?
O4 Tb3 O11 69.4(5) . . ?
O4 Tb3 N6 65.3(5) . . ?
O2 Tb3 Tb2 36.1(3) . . ?
O2 Tb3 Tb4 104.8(3) . . ?
O2 Tb3 O5 71.8(4) . . ?
O2 Tb3 O4 135.8(5) . . ?
O2 Tb3 O12 85.1(5) . . ?
O2 Tb3 O20 78.8(4) . . ?
O2 Tb3 O11 129.1(5) . . ?
O2 Tb3 N6 145.2(5) . . ?
O12 Tb3 Tb2 77.2(3) . . ?
O12 Tb3 Tb4 140.5(3) . . ?
O12 Tb3 O5 73.7(5) . . ?
O12 Tb3 O20 147.6(5) . . ?
O12 Tb3 O11 68.6(5) . . ?
O12 Tb3 N6 92.1(5) . . ?
O20 Tb3 Tb2 73.2(3) . . ?
O20 Tb3 Tb4 71.4(3) . . ?
O20 Tb3 N6 85.6(5) . . ?
O11 Tb3 Tb2 144.8(3) . . ?
O11 Tb3 Tb4 76.0(3) . . ?
O11 Tb3 O20 142.0(5) . . ?
O11 Tb3 N6 80.7(5) . . ?
N6 Tb3 Tb2 109.5(4) . . ?
N6 Tb3 Tb4 99.3(4) . . ?
O6 Tb1 Tb2 33.7(3) . . ?
O6 Tb1 N1 127.1(4) . . ?
O1 Tb1 Tb2 33.3(3) . . ?
O1 Tb1 O6 67.0(4) . . ?
O1 Tb1 O22 74.0(4) . . ?
O1 Tb1 N1 63.0(4) . . ?
O15 Tb1 Tb2 101.2(4) . . ?
O15 Tb1 O6 79.5(5) . . ?
O15 Tb1 O1 121.5(5) . . ?
O15 Tb1 O16 74.0(5) . . ?
O15 Tb1 O22 144.0(5) . . ?
O15 Tb1 O18 88.1(5) . . ?
O15 Tb1 O17 76.1(5) . . ?
O15 Tb1 N1 142.8(4) . . ?
O16 Tb1 Tb2 95.1(4) . . ?
O16 Tb1 O6 113.2(5) . . ?
O16 Tb1 O1 77.2(5) . . ?
O16 Tb1 O22 141.3(5) . . ?
O16 Tb1 O18 80.9(5) . . ?
O16 Tb1 O17 139.3(5) . . ?
O16 Tb1 N1 71.5(4) . . ?
O22 Tb1 Tb2 74.2(3) . . ?
O22 Tb1 O6 78.3(4) . . ?
O22 Tb1 N1 72.6(4) . . ?
O18 Tb1 Tb2 168.4(4) . . ?
O18 Tb1 O6 157.3(5) . . ?
O18 Tb1 O1 135.3(5) . . ?
O18 Tb1 O22 102.1(5) . . ?
O18 Tb1 N1 73.3(5) . . ?
O17 Tb1 Tb2 117.4(3) . . ?
O17 Tb1 O6 87.4(5) . . ?
O17 Tb1 O1 143.0(5) . . ?
O17 Tb1 O22 74.9(5) . . ?
O17 Tb1 O18 71.1(5) . . ?
O17 Tb1 N1 124.5(4) . . ?
N1 Tb1 Tb2 95.2(3) . . ?
O8 Tb4 Tb3 115.4(4) . . ?
O8 Tb4 O3 86.0(5) . . ?
O8 Tb4 O4 140.7(5) . . ?
O8 Tb4 O7 71.8(6) . . ?
O8 Tb4 O19 71.7(5) . . ?
O8 Tb4 N4 123.6(5) . . ?
O3 Tb4 Tb3 33.9(3) . . ?
O3 Tb4 O19 77.7(4) . . ?
O3 Tb4 N4 127.8(4) . . ?
O4 Tb4 Tb3 33.9(3) . . ?
O4 Tb4 O3 67.8(4) . . ?
O4 Tb4 O19 74.3(5) . . ?
O4 Tb4 N4 62.8(4) . . ?
O10 Tb4 Tb3 101.3(3) . . ?
O10 Tb4 O8 78.0(5) . . ?
O10 Tb4 O3 79.0(4) . . ?
O10 Tb4 O4 121.9(5) . . ?
O10 Tb4 O9 73.3(5) . . ?
O10 Tb4 O7 89.7(5) . . ?
O10 Tb4 O19 142.7(5) . . ?
O10 Tb4 N4 142.7(4) . . ?
O9 Tb4 Tb3 96.7(4) . . ?
O9 Tb4 O8 140.5(6) . . ?
O9 Tb4 O3 113.9(5) . . ?
O9 Tb4 O4 78.5(5) . . ?
O9 Tb4 O7 81.2(5) . . ?
O9 Tb4 O19 143.3(5) . . ?
O9 Tb4 N4 71.9(5) . . ?
O7 Tb4 Tb3 167.7(4) . . ?
O7 Tb4 O3 156.9(5) . . ?
O7 Tb4 O4 134.6(5) . . ?
O7 Tb4 O19 100.9(5) . . ?
O7 Tb4 N4 72.4(5) . . ?
O19 Tb4 Tb3 73.6(3) . . ?
O19 Tb4 N4 74.0(4) . . ?
N4 Tb4 Tb3 95.4(3) . . ?
C30 O8 Tb4 139.7(16) . . ?
Tb2 O5 Tb3 108.0(5) . . ?
C26 O5 Tb2 116.0(9) . . ?
C26 O5 Tb3 131.4(10) . . ?
Tb3 O3 Tb4 109.7(5) . . ?
C12 O3 Tb3 115.8(9) . . ?
C12 O3 Tb4 130.2(9) . . ?
Tb2 O6 Tb1 109.7(5) . . ?
C25 O6 Tb2 116.3(9) . . ?
C25 O6 Tb1 129.2(9) . . ?
Tb3 O4 Tb4 112.1(6) . . ?
C19 O4 Tb3 118.0(11) . . ?
C19 O4 Tb4 128.5(12) . . ?
Tb3 O2 Tb2 108.6(5) . . ?
C13 O2 Tb2 131.2(10) . . ?
C13 O2 Tb3 115.9(9) . . ?
C40 O12 Tb3 136.1(15) . . ?
C35 O10 Tb4 138.4(16) . . ?
Tb2 O1 Tb1 113.2(5) . . ?
C6 O1 Tb2 116.5(11) . . ?
C6 O1 Tb1 130.1(12) . . ?
N6 C20 C21 121.0(15) . . ?
C48 O15 Tb1 137.0(13) . . ?
C33 O9 Tb4 136.1(15) . . ?
C28 O7 Tb4 135.2(16) . . ?
C43 O13 Tb2 137.8(12) . . ?
C57 O19 Tb4 124.6(15) . . ?
C58 O20 Tb3 125.3(11) . . ?
N2 N3 Tb2 120.3(11) . . ?
C7 N3 Tb2 131.7(13) . . ?
C7 N3 N2 107.8(16) . . ?
C38 O11 Tb3 134.2(14) . . ?
C50 O16 Tb1 136.1(13) . . ?
C59 O21 Tb2 127.6(14) . . ?
C60 O22 Tb1 132.5(11) . . ?
C55 O18 Tb1 134.9(16) . . ?
C53 O17 Tb1 132.0(14) . . ?
C45 O14 Tb2 133.5(13) . . ?
C6 N2 N3 107.1(16) . . ?
C19 N5 N6 111.1(15) . . ?
O5 C26 C25 117.7(10) . . ?
O5 C26 C21 122.3(10) . . ?
C25 C26 C21 120.0 . . ?
O6 C25 C26 119.3(10) . . ?
O6 C25 C24 120.7(10) . . ?
C24 C25 C26 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C26 C21 C20 128.2(10) . . ?
C22 C21 C20 111.6(10) . . ?
C22 C21 C26 120.0 . . ?
C20 N6 Tb3 132.5(12) . . ?
C20 N6 N5 110.4(15) . . ?
N5 N6 Tb3 116.3(10) . . ?
C5 N1 Tb1 115.8(6) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Tb1 123.9(6) . . ?
N1 C5 C4 120.0 . . ?
N1 C5 C6 115.0(12) . . ?
C4 C5 C6 124.9(12) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 N1 120.0 . . ?
O2 C13 C12 117.7(9) . . ?
O2 C13 C8 122.2(9) . . ?
C12 C13 C8 120.0 . . ?
O3 C12 C13 119.3(9) . . ?
O3 C12 C11 120.7(9) . . ?
C11 C12 C13 120.0 . . ?
C12 C11 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C8 C9 C10 120.0 . . ?
C13 C8 C7 126.7(10) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 113.0(10) . . ?
N3 C7 C8 123.9(16) . . ?
C43 C44 C45 124.8(19) . . ?
O16 C50 C51 113.6(18) . . ?
O16 C50 C49 123.2(19) . . ?
C49 C50 C51 122.8(19) . . ?
C28 C29 C30 125(2) . . ?
C18 N4 Tb4 115.1(6) . . ?
C18 N4 C14 120.0 . . ?
C14 N4 Tb4 124.8(6) . . ?
N4 C18 C19 114.3(11) . . ?
C17 C18 N4 120.0 . . ?
C17 C18 C19 125.7(11) . . ?
C18 C17 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C14 N4 120.0 . . ?
O13 C43 C44 122.6(18) . . ?
O13 C43 C42 115.8(18) . . ?
C44 C43 C42 121.5(19) . . ?
O4 C19 N5 125.5(18) . . ?
O4 C19 C18 119.2(16) . . ?
N5 C19 C18 115.3(16) . . ?
O17 C53 C54 124(2) . . ?
O17 C53 C52 114(2) . . ?
C54 C53 C52 121(2) . . ?
O14 C45 C44 122.6(19) . . ?
O14 C45 C46 117.0(19) . . ?
C44 C45 C46 120.4(19) . . ?
O12 C40 C41 115(2) . . ?
O12 C40 C39 121(2) . . ?
C39 C40 C41 123(2) . . ?
O1 C6 C5 115.0(17) . . ?
N2 C6 O1 128.4(18) . . ?
N2 C6 C5 116.6(18) . . ?
C33 C34 C35 127(2) . . ?
O15 C48 C47 116.2(19) . . ?
O15 C48 C49 123.1(19) . . ?
C49 C48 C47 120.6(19) . . ?
O18 C55 C54 123(3) . . ?
O18 C55 C56 116(2) . . ?
C54 C55 C56 121(2) . . ?
C50 C49 C48 125.4(18) . . ?
O8 C30 C29 119(2) . . ?
O8 C30 C31 120(3) . . ?
C29 C30 C31 120(2) . . ?
O11 C38 C39 120(2) . . ?
O11 C38 C37 116(2) . . ?
C39 C38 C37 124(2) . . ?
C40 C39 C38 128(2) . . ?
C55 C54 C53 124(2) . . ?
O10 C35 C36 117(2) . . ?
O10 C35 C34 121(2) . . ?
C34 C35 C36 122(2) . . ?
O7 C28 C29 126(2) . . ?
O7 C28 C27 115(2) . . ?
C29 C28 C27 119(2) . . ?
O9 C33 C34 123(2) . . ?
O9 C33 C32 116(2) . . ?
C34 C33 C32 122(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 O5 C26 C25 -1.3(12) . . . . ?
Tb2 O5 C26 C21 178.9(6) . . . . ?
Tb2 O6 C25 C26 -1.5(13) . . . . ?
Tb2 O6 C25 C24 -179.9(6) . . . . ?
Tb2 O2 C13 C12 153.2(8) . . . . ?
Tb2 O2 C13 C8 -29.2(16) . . . . ?
Tb2 O1 C6 N2 14(3) . . . . ?
Tb2 O1 C6 C5 -163.4(10) . . . . ?
Tb2 O13 C43 C44 17(4) . . . . ?
Tb2 O13 C43 C42 -159.2(17) . . . . ?
Tb2 N3 N2 C6 -12(2) . . . . ?
Tb2 N3 C7 C8 6(2) . . . . ?
Tb2 O14 C45 C44 -25(3) . . . . ?
Tb2 O14 C45 C46 158.4(17) . . . . ?
Tb3 O5 C26 C25 -154.1(8) . . . . ?
Tb3 O5 C26 C21 26.1(16) . . . . ?
Tb3 O3 C12 C13 3.1(13) . . . . ?
Tb3 O3 C12 C11 -176.4(6) . . . . ?
Tb3 O4 C19 N5 -18(2) . . . . ?
Tb3 O4 C19 C18 161.2(11) . . . . ?
Tb3 O2 C13 C12 -0.3(12) . . . . ?
Tb3 O2 C13 C8 177.3(6) . . . . ?
Tb3 O12 C40 C41 158.5(15) . . . . ?
Tb3 O12 C40 C39 -27(3) . . . . ?
Tb3 O11 C38 C39 26(3) . . . . ?
Tb3 O11 C38 C37 -154.5(17) . . . . ?
Tb1 O6 C25 C26 151.1(8) . . . . ?
Tb1 O6 C25 C24 -27.2(15) . . . . ?
Tb1 O1 C6 N2 -172.3(15) . . . . ?
Tb1 O1 C6 C5 11(2) . . . . ?
Tb1 O15 C48 C47 167.6(14) . . . . ?
Tb1 O15 C48 C49 -15(3) . . . . ?
Tb1 O16 C50 C51 172.9(15) . . . . ?
Tb1 O16 C50 C49 -1(3) . . . . ?
Tb1 O18 C55 C54 14(4) . . . . ?
Tb1 O18 C55 C56 -161.9(18) . . . . ?
Tb1 O17 C53 C54 -23(3) . . . . ?
Tb1 O17 C53 C52 153.7(15) . . . . ?
Tb1 N1 C5 C4 174.1(7) . . . . ?
Tb1 N1 C5 C6 -7.0(12) . . . . ?
Tb1 N1 C1 C2 -173.6(8) . . . . ?
Tb4 O8 C30 C29 24(4) . . . . ?
Tb4 O8 C30 C31 -163.2(19) . . . . ?
Tb4 O3 C12 C13 -150.8(8) . . . . ?
Tb4 O3 C12 C11 29.6(15) . . . . ?
Tb4 O4 C19 N5 175.8(13) . . . . ?
Tb4 O4 C19 C18 -5(2) . . . . ?
Tb4 O10 C35 C36 -165.5(14) . . . . ?
Tb4 O10 C35 C34 17(3) . . . . ?
Tb4 O9 C33 C34 -1(3) . . . . ?
Tb4 O9 C33 C32 175.2(16) . . . . ?
Tb4 O7 C28 C29 -1(4) . . . . ?
Tb4 O7 C28 C27 176.4(17) . . . . ?
Tb4 N4 C18 C17 -178.0(8) . . . . ?
Tb4 N4 C18 C19 -0.8(11) . . . . ?
Tb4 N4 C14 C15 177.8(8) . . . . ?
O5 C26 C25 O6 1.9(13) . . . . ?
O5 C26 C25 C24 -179.7(12) . . . . ?
O5 C26 C21 C20 4.9(15) . . . . ?
O5 C26 C21 C22 179.7(12) . . . . ?
O3 C12 C11 C10 179.6(13) . . . . ?
O6 C25 C24 C23 178.3(13) . . . . ?
O2 C13 C12 O3 -1.9(13) . . . . ?
O2 C13 C12 C11 177.7(12) . . . . ?
O2 C13 C8 C9 -177.6(13) . . . . ?
O2 C13 C8 C7 -4.3(16) . . . . ?
O12 C40 C39 C38 -2(4) . . . . ?
O15 C48 C49 C50 9(4) . . . . ?
N3 N2 C6 O1 -1(3) . . . . ?
N3 N2 C6 C5 175.8(14) . . . . ?
O11 C38 C39 C40 2(4) . . . . ?
O16 C50 C49 C48 -2(4) . . . . ?
O18 C55 C54 C53 14(4) . . . . ?
O17 C53 C54 C55 -9(4) . . . . ?
N2 N3 C7 C8 -179.9(14) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C26 C21 C20 -174.8(14) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 175.6(12) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C21 C20 N6 Tb3 -16(2) . . . . ?
C21 C20 N6 N5 174.6(13) . . . . ?
C21 C26 C25 O6 -178.3(12) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
N6 C20 C21 C26 -10(2) . . . . ?
N6 C20 C21 C22 174.9(13) . . . . ?
N6 N5 C19 O4 4(3) . . . . ?
N6 N5 C19 C18 -175.8(13) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 O1 -1(2) . . . . ?
N1 C5 C6 N2 -178.2(14) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 O1 178.3(12) . . . . ?
C4 C5 C6 N2 1(2) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 179.0(13) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C8 C7 N3 16(2) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 C7 173.3(14) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 C7 -174.2(12) . . . . ?
C9 C8 C7 N3 -170.3(13) . . . . ?
C8 C13 C12 O3 -179.6(13) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C7 N3 N2 C6 172.9(16) . . . . ?
N4 C18 C17 C16 0.0 . . . . ?
N4 C18 C19 O4 3(2) . . . . ?
N4 C18 C19 N5 -177.1(13) . . . . ?
C18 N4 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C18 C19 O4 -179.9(12) . . . . ?
C17 C18 C19 N5 0(2) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 N4 0.0 . . . . ?
C14 N4 C18 C17 0.0 . . . . ?
C14 N4 C18 C19 177.1(13) . . . . ?
C43 C44 C45 O14 -5(4) . . . . ?
C43 C44 C45 C46 171(2) . . . . ?
C19 N5 N6 Tb3 11.8(18) . . . . ?
C19 N5 N6 C20 -176.8(15) . . . . ?
C19 C18 C17 C16 -176.8(14) . . . . ?
C45 C44 C43 O13 10(4) . . . . ?
C45 C44 C43 C42 -174(2) . . . . ?
C6 C5 C4 C3 -178.9(14) . . . . ?
C51 C50 C49 C48 -175(2) . . . . ?
C47 C48 C49 C50 -174(2) . . . . ?
C41 C40 C39 C38 172(2) . . . . ?
C30 C29 C28 O7 -6(4) . . . . ?
C30 C29 C28 C27 177(2) . . . . ?
C35 C34 C33 O9 -6(4) . . . . ?
C35 C34 C33 C32 178(2) . . . . ?
C37 C38 C39 C40 -178(2) . . . . ?
C28 C29 C30 O8 -4(4) . . . . ?
C28 C29 C30 C31 -177(2) . . . . ?
C56 C55 C54 C53 -170(2) . . . . ?
C52 C53 C54 C55 174(2) . . . . ?
C33 C34 C35 O10 -1(4) . . . . ?
C33 C34 C35 C36 -179(2) . . . . ?

_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_9
_database_code_depnum_ccdc_archive 'CCDC 1949169'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H82 N12 O26 Yb6'
_chemical_formula_sum            'C78 H82 N12 O26 Yb6'
_chemical_formula_weight         2641.79
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0254(7)
_cell_length_b                   16.3691(10)
_cell_length_c                   23.8144(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.522(2)
_cell_angle_gamma                90
_cell_volume                     4975.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.505
_shelx_estimated_absorpt_T_min   0.265
_exptl_absorpt_coefficient_mu    5.653
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.6655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7838
_reflns_number_total             9772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+28.9180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 O13-H13
 0.87 with sigma of 0.01
 C38-H12
 1.866105 with sigma of 0.02
 Yb3-H12
 2.849714 with sigma of 0.02
 C39-H13
 1.900675 with sigma of 0.02
 Yb2-H13
 2.920271 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C23(H23), C4(H4), C29(H29), C7(H7), C10(H10), C11(H11),
 C1(H1), C20(H20), C3(H3), C14(H14), C9(H9), C34(H34), C2(H2), C17(H17),
 C16(H16), C15(H15)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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
Yb3 Yb 0.48707(2) 0.07512(2) 0.55551(2) 0.01800(8) Uani 1 1 d D . . . .
Yb2 Yb 0.33228(2) 0.14915(2) 0.64943(2) 0.01919(8) Uani 1 1 d D . . . .
Yb1 Yb 0.07625(2) 0.23663(2) 0.66985(2) 0.02077(8) Uani 1 1 d . . . . .
O4 O 0.4325(3) 0.2007(3) 0.58628(18) 0.0192(9) Uani 1 1 d . . . . .
O11 O 0.1797(3) 0.2028(3) 0.60811(18) 0.0217(10) Uani 1 1 d . . . . .
O2 O 0.4834(4) 0.0799(3) 0.65453(19) 0.0241(10) Uani 1 1 d . . . . .
O6 O 0.6807(3) -0.0669(3) 0.43101(19) 0.0211(10) Uani 1 1 d . . . . .
O10 O -0.0355(4) 0.2918(3) 0.5963(2) 0.0299(11) Uani 1 1 d . . . . .
O1 O 0.2383(3) 0.1966(3) 0.71505(18) 0.0210(10) Uani 1 1 d . . . . .
O5 O 0.5911(3) 0.0364(3) 0.49299(18) 0.0176(9) Uani 1 1 d . . . . .
O9 O 0.1302(4) 0.3659(3) 0.6698(2) 0.0293(11) Uani 1 1 d . . . . .
O7 O 0.0360(4) 0.0999(3) 0.6604(2) 0.0277(11) Uani 1 1 d . . . . .
O12 O 0.4084(4) 0.1343(3) 0.4666(2) 0.0313(12) Uani 1 1 d D . . . .
H12 H 0.404(5) 0.100(2) 0.4380(9) 0.047 Uiso 1 1 d DR . . . .
O13 O 0.2363(4) 0.0387(3) 0.6760(2) 0.0271(11) Uani 1 1 d D . . . .
H13 H 0.1697(17) 0.0434(16) 0.676(3) 0.041 Uiso 1 1 d DR . . . .
O8 O -0.0744(4) 0.2249(3) 0.7008(2) 0.0311(12) Uani 1 1 d . . . . .
O3 O 0.6002(4) -0.0165(3) 0.6062(2) 0.0256(11) Uani 1 1 d . . . . .
N6 N 0.6195(4) 0.1787(3) 0.5651(2) 0.0220(12) Uani 1 1 d . . . . .
C26 C 0.6929(5) 0.0485(4) 0.4925(3) 0.0173(13) Uani 1 1 d . . . . .
C28 C -0.0512(6) 0.0614(4) 0.6582(3) 0.0265(15) Uani 1 1 d . . . . .
N2 N 0.3618(5) 0.1602(4) 0.7940(2) 0.0305(14) Uani 1 1 d . . . . .
N1 N 0.1175(5) 0.2624(4) 0.7764(2) 0.0258(13) Uani 1 1 d . . . . .
C24 C 0.8449(5) 0.0044(5) 0.4556(3) 0.0251(15) Uani 1 1 d . . . . .
H24 H 0.877694 -0.033441 0.434541 0.030 Uiso 1 1 calc R . . . .
N4 N 0.4071(4) 0.2939(4) 0.6739(2) 0.0257(13) Uani 1 1 d . . . . .
C22 C 0.8573(5) 0.1237(4) 0.5147(3) 0.0238(15) Uani 1 1 d . . . . .
H22 H 0.896694 0.168549 0.533014 0.029 Uiso 1 1 calc R . . . .
C27 C -0.0588(7) -0.0219(5) 0.6307(4) 0.0368(19) Uani 1 1 d . . . . .
H27A H -0.085336 -0.016353 0.589347 0.055 Uiso 1 1 calc GR . . . .
H27B H -0.106790 -0.056121 0.647306 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.010698 -0.047236 0.637473 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.9021(5) 0.0704(5) 0.4830(3) 0.0254(15) Uani 1 1 d . . . . .
H23 H 0.972819 0.078096 0.479439 0.030 Uiso 1 1 calc R . . . .
N5 N 0.6044(5) 0.2477(4) 0.5981(3) 0.0290(14) Uani 1 1 d . . . . .
N3 N 0.4125(4) 0.1244(4) 0.7523(2) 0.0261(13) Uani 1 1 d . . . . .
C4 C 0.2329(6) 0.2337(5) 0.8659(3) 0.0344(18) Uani 1 1 d . . . . .
H4 H 0.296679 0.210421 0.885822 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2069(6) 0.2306(5) 0.8064(3) 0.0261(15) Uani 1 1 d . . . . .
C8 C 0.5529(5) 0.0248(5) 0.7484(3) 0.0280(16) Uani 1 1 d . . . . .
C6 C 0.2733(6) 0.1923(4) 0.7702(3) 0.0235(14) Uani 1 1 d . . . . .
C18 C 0.4874(5) 0.3138(5) 0.6487(3) 0.0269(15) Uani 1 1 d . . . . .
C25 C 0.7402(5) -0.0062(4) 0.4588(3) 0.0197(13) Uani 1 1 d . . . . .
C29 C -0.1352(6) 0.0912(5) 0.6783(3) 0.0308(17) Uani 1 1 d . . . . .
H29 H -0.193673 0.055820 0.676341 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5455(5) 0.0290(4) 0.6886(3) 0.0219(14) Uani 1 1 d . . . . .
C19 C 0.5089(5) 0.2504(4) 0.6073(3) 0.0233(14) Uani 1 1 d . . . . .
C21 C 0.7528(5) 0.1128(4) 0.5206(3) 0.0219(14) Uani 1 1 d . . . . .
C7 C 0.4861(6) 0.0753(5) 0.7767(3) 0.0302(17) Uani 1 1 d . . . . .
H7 H 0.497899 0.071878 0.817314 0.036 Uiso 1 1 calc R . . . .
C35 C -0.0384(7) 0.3585(5) 0.5695(3) 0.0376(19) Uani 1 1 d . . . . .
C10 C 0.6837(6) -0.0809(5) 0.7561(3) 0.0330(17) Uani 1 1 d . . . . .
H10 H 0.730539 -0.118007 0.778761 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6786(6) -0.0771(5) 0.6969(3) 0.0271(16) Uani 1 1 d . . . . .
H11 H 0.722327 -0.111644 0.679752 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6101(5) -0.0234(4) 0.6629(3) 0.0232(14) Uani 1 1 d . . . . .
C33 C 0.1140(7) 0.4221(5) 0.6322(3) 0.0352(18) Uani 1 1 d . . . . .
C39 C 0.2655(6) -0.0447(5) 0.6815(3) 0.0338(17) Uani 1 1 d D . . . .
H39A H 0.331025 -0.052648 0.667929 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.210197 -0.078157 0.658610 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.275544 -0.060910 0.721863 0.051 Uiso 1 1 calc GR . . . .
C30 C -0.1428(6) 0.1687(5) 0.7013(3) 0.0286(16) Uani 1 1 d . . . . .
C1 C 0.0528(6) 0.2992(5) 0.8064(3) 0.0327(17) Uani 1 1 d . . . . .
H1 H -0.010511 0.322250 0.785765 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7120(5) 0.1755(4) 0.5536(3) 0.0245(15) Uani 1 1 d . . . . .
H20 H 0.758549 0.218616 0.568213 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1649(7) 0.2711(6) 0.8957(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.180782 0.273343 0.936390 0.053 Uiso 1 1 calc R . . . .
C14 C 0.3839(6) 0.3475(5) 0.7119(3) 0.0338(18) Uani 1 1 d . . . . .
H14 H 0.326898 0.335247 0.729982 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6213(6) -0.0312(5) 0.7817(3) 0.0333(17) Uani 1 1 d . . . . .
H9 H 0.624450 -0.034680 0.821829 0.040 Uiso 1 1 calc R . . . .
C34 C 0.0316(7) 0.4227(5) 0.5851(3) 0.0377(19) Uani 1 1 d . . . . .
H34 H 0.022270 0.470277 0.561785 0.045 Uiso 1 1 calc R . . . .
C2 C 0.0734(7) 0.3053(6) 0.8652(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.025806 0.332347 0.884391 0.048 Uiso 1 1 calc R . . . .
C32 C 0.1915(8) 0.4911(6) 0.6404(5) 0.054(3) Uani 1 1 d . . . . .
H32A H 0.207442 0.506999 0.680892 0.081 Uiso 1 1 calc GR . . . .
H32B H 0.161674 0.537862 0.617035 0.081 Uiso 1 1 calc GR . . . .
H32C H 0.255986 0.473466 0.628683 0.081 Uiso 1 1 calc GR . . . .
C31 C -0.2351(7) 0.1905(6) 0.7272(4) 0.045(2) Uani 1 1 d . . . . .
H31A H -0.211179 0.221957 0.762406 0.068 Uiso 1 1 calc GR . . . .
H31B H -0.269794 0.140472 0.736204 0.068 Uiso 1 1 calc GR . . . .
H31C H -0.284594 0.223423 0.699917 0.068 Uiso 1 1 calc GR . . . .
C36 C -0.1237(10) 0.3659(7) 0.5157(5) 0.080(4) Uani 1 1 d . . . . .
H36A H -0.126354 0.422259 0.501545 0.119 Uiso 1 1 calc GR . . . .
H36B H -0.191590 0.351385 0.524754 0.119 Uiso 1 1 calc GR . . . .
H36C H -0.108157 0.328895 0.486145 0.119 Uiso 1 1 calc GR . . . .
C17 C 0.5452(7) 0.3849(5) 0.6596(4) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.600180 0.396531 0.639895 0.051 Uiso 1 1 calc R . . . .
C16 C 0.5209(7) 0.4386(6) 0.6999(4) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.559833 0.487459 0.709334 0.061 Uiso 1 1 calc R . . . .
C15 C 0.4372(7) 0.4188(6) 0.7264(4) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.417800 0.454479 0.753949 0.058 Uiso 1 1 calc R . . . .
C37 C 0.1526(6) 0.2164(5) 0.5482(3) 0.0347(18) Uani 1 1 d . . . . .
H37A H 0.167823 0.273203 0.539793 0.052 Uiso 1 1 calc GR . . . .
H37B H 0.077669 0.205603 0.534671 0.052 Uiso 1 1 calc GR . . . .
H37C H 0.193399 0.179694 0.528558 0.052 Uiso 1 1 calc GR . . . .
C38 C 0.3388(10) 0.1970(7) 0.4496(4) 0.072(4) Uani 1 1 d D . . . .
H38A H 0.362089 0.229226 0.419769 0.108 Uiso 1 1 calc GR . . . .
H38B H 0.335493 0.232121 0.482504 0.108 Uiso 1 1 calc GR . . . .
H38C H 0.269141 0.174343 0.434339 0.108 Uiso 1 1 calc GR . . . .


_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
Yb3 Yb3 3.6753(6) 3_656 ?
Yb3 Yb2 3.5125(4) . ?
Yb3 O4 2.339(4) . ?
Yb3 O2 2.369(4) . ?
Yb3 O6 2.275(4) 3_656 ?
Yb3 O5 2.294(4) . ?
Yb3 O5 2.289(4) 3_656 ?
Yb3 O12 2.368(5) . ?
Yb3 O3 2.273(5) . ?
Yb3 N6 2.397(6) . ?
Yb2 Yb1 3.7491(4) . ?
Yb2 O4 2.337(4) . ?
Yb2 O11 2.215(4) . ?
Yb2 O2 2.254(5) . ?
Yb2 O6 2.320(4) 3_656 ?
Yb2 O1 2.304(4) . ?
Yb2 O13 2.355(5) . ?
Yb2 N4 2.584(6) . ?
Yb2 N3 2.497(6) . ?
Yb1 O11 2.253(4) . ?
Yb1 O10 2.232(5) . ?
Yb1 O1 2.266(4) . ?
Yb1 O9 2.230(5) . ?
Yb1 O7 2.299(5) . ?
Yb1 O8 2.238(5) . ?
Yb1 N1 2.521(6) . ?
O4 C19 1.306(8) . ?
O11 C37 1.418(8) . ?
O2 C13 1.321(8) . ?
O6 C25 1.350(8) . ?
O10 C35 1.261(9) . ?
O1 C6 1.302(8) . ?
O5 C26 1.343(7) . ?
O9 C33 1.272(9) . ?
O7 C28 1.291(8) . ?
O12 H12 0.875(10) . ?
O12 C38 1.376(10) . ?
O13 H13 0.872(9) . ?
O13 C39 1.416(9) . ?
O8 C30 1.283(9) . ?
O3 C12 1.335(8) . ?
N6 N5 1.410(8) . ?
N6 C20 1.290(9) . ?
C26 C25 1.422(9) . ?
C26 C21 1.399(9) . ?
C28 C27 1.506(10) . ?
C28 C29 1.368(10) . ?
N2 N3 1.424(8) . ?
N2 C6 1.291(9) . ?
N1 C5 1.344(9) . ?
N1 C1 1.352(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(10) . ?
C24 C25 1.392(9) . ?
N4 C18 1.346(9) . ?
N4 C14 1.339(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(10) . ?
C22 C21 1.406(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23 0.9500 . ?
N5 C19 1.306(9) . ?
N3 C7 1.297(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(10) . ?
C4 C3 1.384(11) . ?
C5 C6 1.478(9) . ?
C8 C13 1.408(9) . ?
C8 C7 1.459(10) . ?
C8 C9 1.409(10) . ?
C18 C19 1.496(9) . ?
C18 C17 1.382(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(11) . ?
C13 C12 1.423(9) . ?
C21 C20 1.456(10) . ?
C7 H7 0.9500 . ?
C35 C34 1.391(12) . ?
C35 C36 1.526(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(10) . ?
C10 C9 1.374(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(10) . ?
C33 C34 1.389(12) . ?
C33 C32 1.501(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 C31 1.499(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(10) . ?
C20 H20 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.385(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(11) . ?
C9 H9 0.9500 . ?
C34 H34 0.9500 . ?
C2 H2 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(13) . ?
C15 H15 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Yb2 Yb3 Yb3 146.688(13) . 3_656 ?
O4 Yb3 Yb3 152.92(11) . 3_656 ?
O4 Yb3 Yb2 41.28(11) . . ?
O4 Yb3 O2 65.88(16) . . ?
O4 Yb3 O12 79.42(16) . . ?
O4 Yb3 N6 66.82(17) . . ?
O2 Yb3 Yb3 139.56(12) . 3_656 ?
O2 Yb3 Yb2 39.34(11) . . ?
O2 Yb3 N6 92.20(18) . . ?
O6 Yb3 Yb3 106.90(11) 3_656 3_656 ?
O6 Yb3 Yb2 40.61(10) 3_656 . ?
O6 Yb3 O4 69.34(15) 3_656 . ?
O6 Yb3 O2 69.56(16) 3_656 . ?
O6 Yb3 O5 141.64(15) 3_656 . ?
O6 Yb3 O5 71.39(15) 3_656 3_656 ?
O6 Yb3 O12 83.91(18) 3_656 . ?
O6 Yb3 N6 136.16(17) 3_656 . ?
O5 Yb3 Yb3 36.62(11) . 3_656 ?
O5 Yb3 Yb3 36.72(10) 3_656 3_656 ?
O5 Yb3 Yb2 110.03(11) 3_656 . ?
O5 Yb3 Yb2 175.83(11) . . ?
O5 Yb3 O4 136.60(15) 3_656 . ?
O5 Yb3 O4 134.56(15) . . ?
O5 Yb3 O2 141.91(15) . . ?
O5 Yb3 O2 115.68(16) 3_656 . ?
O5 Yb3 O5 73.34(17) 3_656 . ?
O5 Yb3 O12 74.86(17) . . ?
O5 Yb3 O12 78.79(17) 3_656 . ?
O5 Yb3 N6 148.45(17) 3_656 . ?
O5 Yb3 N6 75.53(17) . . ?
O12 Yb3 Yb3 73.50(12) . 3_656 ?
O12 Yb3 Yb2 103.14(13) . . ?
O12 Yb3 O2 141.75(17) . . ?
O12 Yb3 N6 88.32(19) . . ?
O3 Yb3 Yb3 78.31(11) . 3_656 ?
O3 Yb3 Yb2 106.46(11) . . ?
O3 Yb3 O4 128.22(16) . . ?
O3 Yb3 O2 68.49(16) . . ?
O3 Yb3 O6 115.16(17) . 3_656 ?
O3 Yb3 O5 76.00(16) . . ?
O3 Yb3 O5 85.25(16) . 3_656 ?
O3 Yb3 O12 149.74(17) . . ?
O3 Yb3 N6 92.20(18) . . ?
N6 Yb3 Yb3 112.01(13) . 3_656 ?
N6 Yb3 Yb2 100.87(13) . . ?
Yb3 Yb2 Yb1 148.532(10) . . ?
O4 Yb2 Yb3 41.34(11) . . ?
O4 Yb2 Yb1 124.85(11) . . ?
O4 Yb2 O13 147.62(16) . . ?
O4 Yb2 N4 65.19(16) . . ?
O4 Yb2 N3 120.79(17) . . ?
O11 Yb2 Yb3 115.60(11) . . ?
O11 Yb2 Yb1 33.27(11) . . ?
O11 Yb2 O4 97.94(16) . . ?
O11 Yb2 O2 156.89(16) . . ?
O11 Yb2 O6 87.26(16) . 3_656 ?
O11 Yb2 O1 67.46(16) . . ?
O11 Yb2 O13 86.91(17) . . ?
O11 Yb2 N4 90.07(18) . . ?
O11 Yb2 N3 131.48(17) . . ?
O2 Yb2 Yb3 41.80(11) . . ?
O2 Yb2 Yb1 167.19(12) . . ?
O2 Yb2 O4 67.78(16) . . ?
O2 Yb2 O6 70.82(16) . 3_656 ?
O2 Yb2 O1 135.21(16) . . ?
O2 Yb2 O13 96.00(17) . . ?
O2 Yb2 N4 99.37(18) . . ?
O2 Yb2 N3 71.09(17) . . ?
O6 Yb2 Yb3 39.68(11) 3_656 . ?
O6 Yb2 Yb1 114.13(11) 3_656 . ?
O6 Yb2 O4 68.64(15) 3_656 . ?
O6 Yb2 O13 79.71(17) 3_656 . ?
O6 Yb2 N4 132.87(17) 3_656 . ?
O6 Yb2 N3 131.57(18) 3_656 . ?
O1 Yb2 Yb3 176.91(11) . . ?
O1 Yb2 Yb1 34.55(11) . . ?
O1 Yb2 O4 139.08(16) . . ?
O1 Yb2 O6 142.64(16) . 3_656 ?
O1 Yb2 O13 72.18(17) . . ?
O1 Yb2 N4 76.43(17) . . ?
O1 Yb2 N3 64.14(17) . . ?
O13 Yb2 Yb3 108.02(12) . . ?
O13 Yb2 Yb1 74.01(12) . . ?
O13 Yb2 N4 147.11(18) . . ?
O13 Yb2 N3 75.68(19) . . ?
N4 Yb2 Yb3 102.79(13) . . ?
N4 Yb2 Yb1 85.74(13) . . ?
N3 Yb2 Yb3 112.83(13) . . ?
N3 Yb2 Yb1 98.24(13) . . ?
N3 Yb2 N4 82.1(2) . . ?
O11 Yb1 Yb2 32.64(11) . . ?
O11 Yb1 O1 67.48(15) . . ?
O11 Yb1 O7 81.47(17) . . ?
O11 Yb1 N1 131.51(17) . . ?
O10 Yb1 Yb2 120.68(14) . . ?
O10 Yb1 O11 88.21(18) . . ?
O10 Yb1 O1 152.76(18) . . ?
O10 Yb1 O7 102.52(18) . . ?
O10 Yb1 O8 79.4(2) . . ?
O10 Yb1 N1 134.13(19) . . ?
O1 Yb1 Yb2 35.21(11) . . ?
O1 Yb1 O7 86.44(17) . . ?
O1 Yb1 N1 65.13(17) . . ?
O9 Yb1 Yb2 94.23(13) . . ?
O9 Yb1 O11 90.17(18) . . ?
O9 Yb1 O10 76.80(18) . . ?
O9 Yb1 O1 90.63(18) . . ?
O9 Yb1 O7 171.64(18) . . ?
O9 Yb1 O8 112.27(19) . . ?
O9 Yb1 N1 80.71(19) . . ?
O7 Yb1 Yb2 78.89(12) . . ?
O7 Yb1 N1 105.03(19) . . ?
O8 Yb1 Yb2 150.58(14) . . ?
O8 Yb1 O11 150.69(18) . . ?
O8 Yb1 O1 127.83(18) . . ?
O8 Yb1 O7 75.55(18) . . ?
O8 Yb1 N1 72.98(19) . . ?
N1 Yb1 Yb2 100.26(13) . . ?
Yb2 O4 Yb3 97.38(17) . . ?
C19 O4 Yb3 114.3(4) . . ?
C19 O4 Yb2 117.3(4) . . ?
Yb2 O11 Yb1 114.08(18) . . ?
C37 O11 Yb2 122.0(4) . . ?
C37 O11 Yb1 123.8(4) . . ?
Yb2 O2 Yb3 98.86(17) . . ?
C13 O2 Yb3 117.3(4) . . ?
C13 O2 Yb2 140.5(4) . . ?
Yb3 O6 Yb2 99.71(16) 3_656 3_656 ?
C25 O6 Yb3 116.6(4) . 3_656 ?
C25 O6 Yb2 140.6(4) . 3_656 ?
C35 O10 Yb1 134.1(5) . . ?
Yb1 O1 Yb2 110.24(17) . . ?
C6 O1 Yb2 122.6(4) . . ?
C6 O1 Yb1 126.8(4) . . ?
Yb3 O5 Yb3 106.66(17) 3_656 . ?
C26 O5 Yb3 117.0(4) . 3_656 ?
C26 O5 Yb3 132.7(4) . . ?
C33 O9 Yb1 132.8(5) . . ?
C28 O7 Yb1 131.4(5) . . ?
Yb3 O12 H12 112.5(16) . . ?
C38 O12 Yb3 135.3(5) . . ?
C38 O12 H12 108.1(17) . . ?
Yb2 O13 H13 121.1(16) . . ?
C39 O13 Yb2 128.1(4) . . ?
C39 O13 H13 109.4(16) . . ?
C30 O8 Yb1 136.2(5) . . ?
C12 O3 Yb3 120.9(4) . . ?
N5 N6 Yb3 116.2(4) . . ?
C20 N6 Yb3 129.5(5) . . ?
C20 N6 N5 113.0(5) . . ?
O5 C26 Yb3 40.6(3) . 3_656 ?
O5 C26 C25 116.9(5) . . ?
O5 C26 C21 124.3(6) . . ?
C25 C26 Yb3 76.4(4) . 3_656 ?
C21 C26 Yb3 164.9(5) . 3_656 ?
C21 C26 C25 118.7(6) . . ?
O7 C28 C27 116.2(6) . . ?
O7 C28 C29 124.7(7) . . ?
C29 C28 C27 119.1(7) . . ?
C6 N2 N3 111.0(5) . . ?
C5 N1 Yb1 117.3(4) . . ?
C5 N1 C1 117.1(6) . . ?
C1 N1 Yb1 125.3(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.5(6) . . ?
C18 N4 Yb2 114.4(4) . . ?
C14 N4 Yb2 128.9(5) . . ?
C14 N4 C18 116.4(6) . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23 119.8 . . ?
C19 N5 N6 111.3(5) . . ?
N2 N3 Yb2 117.2(4) . . ?
C7 N3 Yb2 131.8(5) . . ?
C7 N3 N2 110.3(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(7) . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 113.5(6) . . ?
C4 C5 C6 124.0(7) . . ?
C13 C8 C7 120.9(6) . . ?
C13 C8 C9 120.6(6) . . ?
C9 C8 C7 118.5(7) . . ?
O1 C6 C5 116.0(6) . . ?
N2 C6 O1 124.6(6) . . ?
N2 C6 C5 119.4(6) . . ?
N4 C18 C19 113.0(6) . . ?
N4 C18 C17 124.3(7) . . ?
C17 C18 C19 122.7(7) . . ?
O6 C25 Yb3 40.6(3) . 3_656 ?
O6 C25 C26 118.0(5) . . ?
O6 C25 C24 122.5(6) . . ?
C26 C25 Yb3 77.3(4) . 3_656 ?
C24 C25 Yb3 163.1(5) . 3_656 ?
C24 C25 C26 119.5(6) . . ?
C28 C29 H29 117.0 . . ?
C28 C29 C30 125.9(7) . . ?
C30 C29 H29 117.0 . . ?
O2 C13 C8 124.1(6) . . ?
O2 C13 C12 117.2(6) . . ?
C8 C13 C12 118.6(6) . . ?
O4 C19 N5 126.4(6) . . ?
O4 C19 C18 117.1(6) . . ?
N5 C19 C18 116.4(6) . . ?
C26 C21 C22 120.4(6) . . ?
C26 C21 C20 124.0(6) . . ?
C22 C21 C20 115.4(6) . . ?
N3 C7 C8 126.8(6) . . ?
N3 C7 H7 116.6 . . ?
C8 C7 H7 116.6 . . ?
O10 C35 C34 124.6(7) . . ?
O10 C35 C36 115.9(8) . . ?
C34 C35 C36 119.5(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
O3 C12 C13 116.0(6) . . ?
O3 C12 C11 124.3(6) . . ?
C11 C12 C13 119.7(6) . . ?
O9 C33 C34 124.4(7) . . ?
O9 C33 C32 116.1(8) . . ?
C34 C33 C32 119.5(8) . . ?
O13 C39 H39A 109.5 . . ?
O13 C39 H39B 109.5 . . ?
O13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C30 C29 123.0(7) . . ?
O8 C30 C31 116.6(7) . . ?
C29 C30 C31 120.3(7) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(8) . . ?
C2 C1 H1 118.1 . . ?
N6 C20 C21 127.0(6) . . ?
N6 C20 H20 116.5 . . ?
C21 C20 H20 116.5 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
N4 C14 H14 118.0 . . ?
N4 C14 C15 123.9(7) . . ?
C15 C14 H14 118.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.1 . . ?
C35 C34 H34 117.7 . . ?
C33 C34 C35 124.7(7) . . ?
C33 C34 H34 117.7 . . ?
C1 C2 C3 118.5(7) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C17 H17 120.9 . . ?
C18 C17 C16 118.2(8) . . ?
C16 C17 H17 120.9 . . ?
C17 C16 H16 120.9 . . ?
C17 C16 C15 118.1(8) . . ?
C15 C16 H16 120.9 . . ?
C14 C15 C16 119.1(8) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
O11 C37 H37A 109.5 . . ?
O11 C37 H37B 109.5 . . ?
O11 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 H38A 109.5 . . ?
O12 C38 H38B 109.5 . . ?
O12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb3 O4 C19 N5 20.9(9) . . . . ?
Yb3 O4 C19 C18 -155.3(5) . . . . ?
Yb3 O2 C13 C8 179.5(5) . . . . ?
Yb3 O2 C13 C12 0.9(8) . . . . ?
Yb3 O6 C25 C26 -1.9(7) 3_656 . . . ?
Yb3 O6 C25 C24 178.3(5) 3_656 . . . ?
Yb3 O5 C26 Yb3 155.0(7) . . . 3_656 ?
Yb3 O5 C26 C25 159.0(4) . . . . ?
Yb3 O5 C26 C25 3.9(7) 3_656 . . . ?
Yb3 O5 C26 C21 -179.0(5) 3_656 . . . ?
Yb3 O5 C26 C21 -23.9(9) . . . . ?
Yb3 O3 C12 C13 0.6(8) . . . . ?
Yb3 O3 C12 C11 -179.1(5) . . . . ?
Yb3 N6 N5 C19 -13.7(7) . . . . ?
Yb3 N6 C20 C21 13.6(10) . . . . ?
Yb3 C26 C25 O6 1.2(5) 3_656 . . . ?
Yb3 C26 C25 C24 -178.9(6) 3_656 . . . ?
Yb3 C26 C21 C22 -178.5(14) 3_656 . . . ?
Yb3 C26 C21 C20 -3(2) 3_656 . . . ?
Yb2 O4 C19 N5 134.0(6) . . . . ?
Yb2 O4 C19 C18 -42.2(8) . . . . ?
Yb2 O2 C13 C8 -26.6(11) . . . . ?
Yb2 O2 C13 C12 154.8(5) . . . . ?
Yb2 O6 C25 Yb3 155.0(8) 3_656 . . 3_656 ?
Yb2 O6 C25 C26 153.1(5) 3_656 . . . ?
Yb2 O6 C25 C24 -26.8(10) 3_656 . . . ?
Yb2 O1 C6 N2 -1.5(10) . . . . ?
Yb2 O1 C6 C5 175.9(4) . . . . ?
Yb2 N4 C18 C19 5.6(8) . . . . ?
Yb2 N4 C18 C17 -174.0(7) . . . . ?
Yb2 N4 C14 C15 171.9(7) . . . . ?
Yb2 N3 C7 C8 7.4(12) . . . . ?
Yb1 O10 C35 C34 -6.4(13) . . . . ?
Yb1 O10 C35 C36 171.8(7) . . . . ?
Yb1 O1 C6 N2 171.4(6) . . . . ?
Yb1 O1 C6 C5 -11.1(9) . . . . ?
Yb1 O9 C33 C34 19.5(12) . . . . ?
Yb1 O9 C33 C32 -159.9(6) . . . . ?
Yb1 O7 C28 C27 158.2(5) . . . . ?
Yb1 O7 C28 C29 -21.1(11) . . . . ?
Yb1 O8 C30 C29 -0.5(12) . . . . ?
Yb1 O8 C30 C31 -179.3(6) . . . . ?
Yb1 N1 C5 C4 -173.5(6) . . . . ?
Yb1 N1 C5 C6 6.3(8) . . . . ?
Yb1 N1 C1 C2 173.5(6) . . . . ?
O2 C13 C12 O3 -1.0(9) . . . . ?
O2 C13 C12 C11 178.7(6) . . . . ?
O10 C35 C34 C33 -0.1(15) . . . . ?
O5 C26 C25 Yb3 -2.6(5) . . . 3_656 ?
O5 C26 C25 O6 -1.4(9) . . . . ?
O5 C26 C25 C24 178.5(6) . . . . ?
O5 C26 C21 C22 -175.9(6) . . . . ?
O5 C26 C21 C20 -0.7(10) . . . . ?
O9 C33 C34 C35 -6.5(14) . . . . ?
O7 C28 C29 C30 3.7(13) . . . . ?
N6 N5 C19 O4 -4.8(10) . . . . ?
N6 N5 C19 C18 171.4(6) . . . . ?
C26 C21 C20 N6 5.0(11) . . . . ?
C28 C29 C30 O8 7.5(13) . . . . ?
C28 C29 C30 C31 -173.7(8) . . . . ?
N2 N3 C7 C8 177.3(7) . . . . ?
N1 C5 C6 O1 1.8(9) . . . . ?
N1 C5 C6 N2 179.4(7) . . . . ?
N1 C1 C2 C3 -0.7(14) . . . . ?
N4 C18 C19 O4 22.1(9) . . . . ?
N4 C18 C19 N5 -154.5(7) . . . . ?
N4 C18 C17 C16 1.5(14) . . . . ?
N4 C14 C15 C16 0.6(15) . . . . ?
C22 C21 C20 N6 -179.6(7) . . . . ?
C27 C28 C29 C30 -175.6(7) . . . . ?
C23 C24 C25 Yb3 -179.1(12) . . . 3_656 ?
C23 C24 C25 O6 177.0(6) . . . . ?
C23 C24 C25 C26 -2.8(10) . . . . ?
C23 C22 C21 C26 -2.0(10) . . . . ?
C23 C22 C21 C20 -177.6(6) . . . . ?
N5 N6 C20 C21 -179.9(6) . . . . ?
N3 N2 C6 O1 -4.4(10) . . . . ?
N3 N2 C6 C5 178.2(6) . . . . ?
C4 C5 C6 O1 -178.3(7) . . . . ?
C4 C5 C6 N2 -0.7(12) . . . . ?
C4 C3 C2 C1 1.2(14) . . . . ?
C5 N1 C1 C2 -0.3(12) . . . . ?
C5 C4 C3 C2 -0.8(14) . . . . ?
C8 C13 C12 O3 -179.7(6) . . . . ?
C8 C13 C12 C11 0.0(10) . . . . ?
C6 N2 N3 Yb2 7.7(8) . . . . ?
C6 N2 N3 C7 -163.9(7) . . . . ?
C18 N4 C14 C15 -0.8(12) . . . . ?
C18 C17 C16 C15 -1.6(15) . . . . ?
C25 C26 C21 C22 1.2(10) . . . . ?
C25 C26 C21 C20 176.4(6) . . . . ?
C25 C24 C23 C22 2.1(11) . . . . ?
C13 C8 C7 N3 3.5(13) . . . . ?
C13 C8 C9 C10 1.7(12) . . . . ?
C19 C18 C17 C16 -178.2(8) . . . . ?
C21 C26 C25 Yb3 -179.9(6) . . . 3_656 ?
C21 C26 C25 O6 -178.7(6) . . . . ?
C21 C26 C25 C24 1.2(9) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C7 C8 C13 O2 3.3(11) . . . . ?
C7 C8 C13 C12 -178.1(7) . . . . ?
C7 C8 C9 C10 178.7(7) . . . . ?
C10 C11 C12 O3 -179.6(7) . . . . ?
C10 C11 C12 C13 0.7(11) . . . . ?
C11 C10 C9 C8 -1.0(12) . . . . ?
C1 N1 C5 C4 0.8(11) . . . . ?
C1 N1 C5 C6 -179.3(7) . . . . ?
C20 N6 N5 C19 177.9(6) . . . . ?
C3 C4 C5 N1 -0.2(13) . . . . ?
C3 C4 C5 C6 179.9(8) . . . . ?
C14 N4 C18 C19 179.4(6) . . . . ?
C14 N4 C18 C17 -0.3(12) . . . . ?
C9 C8 C13 O2 -179.8(7) . . . . ?
C9 C8 C13 C12 -1.2(11) . . . . ?
C9 C8 C7 N3 -173.4(8) . . . . ?
C9 C10 C11 C12 -0.3(12) . . . . ?
C32 C33 C34 C35 172.8(9) . . . . ?
C36 C35 C34 C33 -178.2(10) . . . . ?
C17 C18 C19 O4 -158.2(8) . . . . ?
C17 C18 C19 N5 25.2(11) . . . . ?
C17 C16 C15 C14 0.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
