# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1-Eu
_database_code_depnum_ccdc_archive 'CCDC 1936183'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 Eu N4 O11'
_chemical_formula_sum            'C23 H23 Eu N4 O11'
_chemical_formula_weight         683.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Eu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.4230(4)
_cell_length_b                   11.4174(3)
_cell_length_c                   34.1386(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.649(2)
_cell_angle_gamma                90
_cell_volume                     6245.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    297
_cell_measurement_theta_max      70.5660
_cell_measurement_theta_min      4.0690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12127
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.538
_diffrn_reflns_theta_min         4.093
_diffrn_ambient_temperature      297.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  -5.00   1.00    1.96    --    0.00 105.00 -74.00   31
  2  ω    -10.00  18.00   1.00    1.96    --    0.00  57.00 -60.00   28
  3  ω    -61.00 -34.00   1.00    1.96    --    0.00 135.00 178.00   27
  4  ω     27.00  69.00   1.00    1.96    --    0.00  57.00 -60.00   42
  5  ω     29.00  59.00   1.00    7.84    --   54.00-135.00 113.00   30
  6  ω     -8.00  72.00   1.00    7.84    --   54.00 -57.00 150.00   80
  7  ω    -20.00  94.00   1.00    7.84    --   54.00   0.00-180.00  114
  8  ω     24.00 100.00   1.00    7.84    --   54.00-125.00 150.00   76
  9  ω    105.00 156.00   1.00    7.84    --  108.00 105.00 -74.00   51
 10  ω    102.00 130.00   1.00    7.84    --  108.00  38.00 -90.00   28
 11  ω     98.00 176.00   1.00    7.84    --  108.00  38.00-180.00   78
 12  ω    100.00 160.00   1.00    7.84    --  108.00 111.00   0.00   60
 13  ω     48.00 112.00   1.00    7.84    --  108.00-111.00  90.00   64
 14  ω     39.00 134.00   1.00    7.84    --  108.00 -38.00   0.00   95
 15  ω     36.00 112.00   1.00    7.84    --  108.00-111.00-120.00   76
 16  ω     36.00  62.00   1.00    7.84    --  108.00-111.00-150.00   26
 17  ω     46.00 114.00   1.00    7.84    --  108.00 -77.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0021463000
_diffrn_orient_matrix_UB_12      0.1116891000
_diffrn_orient_matrix_UB_13      0.0250705000
_diffrn_orient_matrix_UB_21      -0.0048620000
_diffrn_orient_matrix_UB_22      -0.0756633000
_diffrn_orient_matrix_UB_23      0.0367897000
_diffrn_orient_matrix_UB_31      0.0959883000
_diffrn_orient_matrix_UB_32      -0.0013419000
_diffrn_orient_matrix_UB_33      0.0125224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5150
_reflns_number_total             5839
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.068
_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)+(0.0636P)²+12.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1140
_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
2. Restrained distances
 N2-C23
 1.4 with sigma of 0.02
 C21A-C20A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(N2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, C20, C21, C22, N2A, C21A, C22A, C23, C20A, C23A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.5) C20(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C20A(0.5)
 N2A(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C23A(0.5) H23D(0.5) H23E(0.5)
 H23F(0.5) C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C14(H14), C15(H15)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C21A(H21D,H21E,H21F),
 C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_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
Eu1 Eu -0.03205(2) 0.40471(2) 0.45180(2) 0.02734(10) Uani 1 1 d . . . . .
O1 O 0.06808(19) 0.5448(3) 0.44147(9) 0.0385(7) Uani 1 1 d . . . . .
O2 O 0.1232(2) 0.6148(3) 0.50267(9) 0.0426(8) Uani 1 1 d . . . . .
O3 O -0.0973(3) 0.5120(4) 0.38752(11) 0.0599(10) Uani 1 1 d . . . . .
O4 O -0.1737(3) 0.3838(5) 0.40756(14) 0.0745(13) Uani 1 1 d . . . . .
O5 O -0.2163(4) 0.4718(8) 0.34971(17) 0.130(3) Uani 1 1 d . . . . .
O6 O -0.0482(3) 0.2003(3) 0.46766(14) 0.0649(11) Uani 1 1 d . . . . .
O7 O -0.0031(3) 0.3097(4) 0.39513(10) 0.0609(11) Uani 1 1 d . U . . .
O8 O 0.43616(19) 0.9033(3) 0.47787(9) 0.0340(7) Uani 1 1 d . . . . .
O9 O 0.3916(2) 0.8180(3) 0.52717(9) 0.0457(8) Uani 1 1 d . . . . .
O10 O 0.3638(3) 0.6235(5) 0.36392(12) 0.0802(16) Uani 1 1 d . . . . .
O11 O 0.1221(3) 0.8304(5) 0.34016(11) 0.0702(13) Uani 1 1 d . . . . .
N1 N -0.1648(4) 0.4556(6) 0.38073(16) 0.0713(15) Uani 1 1 d . . . . .
N2 N 0.0187(12) 0.1682(19) 0.3582(6) 0.120(5) Uani 0.5 1 d D U P A 1
N3 N -0.0835(4) 0.0913(4) 0.51638(18) 0.0620(14) Uani 1 1 d . . . . .
N4 N 0.2447(2) 0.7305(4) 0.35235(10) 0.0389(9) Uani 1 1 d . . . . .
C1 C 0.1196(3) 0.6038(4) 0.46559(14) 0.0336(10) Uani 1 1 d . . . . .
C2 C 0.1860(3) 0.6690(4) 0.44969(12) 0.0339(9) Uani 1 1 d . . . . .
C3 C 0.2503(3) 0.7260(4) 0.47579(12) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.251944 0.725718 0.503189 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3121(3) 0.7833(4) 0.46151(12) 0.0334(9) Uani 1 1 d . . . . .
C5 C 0.3827(3) 0.8394(4) 0.49049(13) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.3093(3) 0.7850(4) 0.42046(13) 0.0367(10) Uani 1 1 d . . . . .
H6 H 0.350064 0.824428 0.410537 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2457(3) 0.7278(4) 0.39484(12) 0.0369(10) Uani 1 1 d . . . . .
C8 C 0.1835(3) 0.6695(4) 0.40854(12) 0.0349(9) Uani 1 1 d . . . . .
H8 H 0.140828 0.631395 0.390685 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3114(3) 0.6765(5) 0.34022(14) 0.0505(13) Uani 1 1 d . . . . .
C10 C 0.3126(3) 0.6867(5) 0.29670(14) 0.0497(13) Uani 1 1 d . . . . .
C11 C 0.2486(3) 0.7457(5) 0.27048(13) 0.0405(11) Uani 1 1 d . . . . .
C12 C 0.1826(3) 0.7975(5) 0.28403(14) 0.0495(13) Uani 1 1 d . . . . .
C13 C 0.1786(3) 0.7899(5) 0.32716(14) 0.0489(13) Uani 1 1 d . . . . .
C14 C 0.3776(5) 0.6362(8) 0.28321(17) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.420131 0.597612 0.300992 0.096 Uiso 1 1 calc R . . . .
C15 C 0.1212(4) 0.8562(8) 0.25783(17) 0.079(2) Uani 1 1 d . . . . .
H15 H 0.078173 0.891516 0.267243 0.095 Uiso 1 1 calc R . . . .
C16 C -0.0980(4) 0.1312(5) 0.4788(2) 0.0569(14) Uani 1 1 d . . . . .
C17 C -0.1746(5) 0.0919(6) 0.4486(2) 0.076(2) Uani 1 1 d . . . . .
H17A H -0.182439 0.141182 0.425288 0.114 Uiso 1 1 calc GR . . . .
H17B H -0.222521 0.097370 0.460309 0.114 Uiso 1 1 calc GR . . . .
H17C H -0.167432 0.012263 0.441015 0.114 Uiso 1 1 calc GR . . . .
C18 C -0.0098(4) 0.1300(7) 0.5456(2) 0.0728(18) Uani 1 1 d . . . . .
H18A H 0.027988 0.168506 0.531993 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.017402 0.063378 0.559996 0.109 Uiso 1 1 calc GR . . . .
H18C H -0.026185 0.183459 0.564196 0.109 Uiso 1 1 calc GR . . . .
C19 C -0.1371(5) 0.0075(6) 0.5315(2) 0.079(2) Uani 1 1 d . . . . .
H19A H -0.187262 -0.005099 0.511480 0.118 Uiso 1 1 calc GR . . . .
H19B H -0.151028 0.038275 0.555410 0.118 Uiso 1 1 calc GR . . . .
H19C H -0.107993 -0.065436 0.537636 0.118 Uiso 1 1 calc GR . . . .
C20 C 0.0506(9) 0.2657(14) 0.3789(4) 0.060(3) Uani 0.5 1 d . U P A 1
C21 C 0.1315(12) 0.329(2) 0.3793(8) 0.110(7) Uani 0.5 1 d . U P A 1
H21A H 0.119932 0.408138 0.370615 0.164 Uiso 0.5 1 calc GR . P A 1
H21B H 0.160531 0.289878 0.361428 0.164 Uiso 0.5 1 calc GR . P A 1
H21C H 0.165542 0.328154 0.405994 0.164 Uiso 0.5 1 calc GR . P A 1
C22 C 0.080(2) 0.072(3) 0.3531(10) 0.167(11) Uani 0.5 1 d . U P A 1
H22A H 0.068965 0.047247 0.325544 0.251 Uiso 0.5 1 calc GR . P A 1
H22B H 0.074427 0.006670 0.369915 0.251 Uiso 0.5 1 calc GR . P A 1
H22C H 0.136230 0.101892 0.360520 0.251 Uiso 0.5 1 calc GR . P A 1
C23 C -0.0753(11) 0.1560(19) 0.3513(7) 0.114(6) Uani 0.5 1 d D U P A 1
H23A H -0.089583 0.121088 0.374491 0.172 Uiso 0.5 1 calc GR . P A 1
H23B H -0.095206 0.107269 0.328288 0.172 Uiso 0.5 1 calc GR . P A 1
H23C H -0.100694 0.231980 0.346749 0.172 Uiso 0.5 1 calc GR . P A 1
C20A C 0.0010(11) 0.2302(15) 0.3752(4) 0.079(4) Uani 0.5 1 d D U P A 2
N2A N 0.0708(11) 0.1943(17) 0.3665(5) 0.107(4) Uani 0.5 1 d . U P A 2
C21A C 0.1441(13) 0.255(2) 0.3861(9) 0.128(8) Uani 0.5 1 d D U P A 2
H21D H 0.131398 0.336928 0.388083 0.191 Uiso 0.5 1 calc GR . P A 2
H21E H 0.186489 0.246530 0.370952 0.191 Uiso 0.5 1 calc GR . P A 2
H21F H 0.163766 0.223708 0.412566 0.191 Uiso 0.5 1 calc GR . P A 2
C23A C -0.031(2) 0.096(2) 0.3700(11) 0.170(11) Uani 0.5 1 d . U P A 2
H23D H -0.020627 0.058285 0.395806 0.255 Uiso 0.5 1 calc GR . P A 2
H23E H -0.002259 0.054792 0.352652 0.255 Uiso 0.5 1 calc GR . P A 2
H23F H -0.090135 0.094654 0.358546 0.255 Uiso 0.5 1 calc GR . P A 2
C22A C 0.091(2) 0.135(3) 0.3288(9) 0.164(10) Uani 0.5 1 d . U P A 2
H22D H 0.108750 0.055735 0.335152 0.246 Uiso 0.5 1 calc GR . P A 2
H22E H 0.134052 0.177521 0.320247 0.246 Uiso 0.5 1 calc GR . P A 2
H22F H 0.041420 0.134242 0.307553 0.246 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 3.8929(4) 5_566 ?
Eu1 O1 2.375(3) . ?
Eu1 O2 2.392(3) 5_566 ?
Eu1 O3 2.536(4) . ?
Eu1 O4 2.492(4) . ?
Eu1 O6 2.423(4) . ?
Eu1 O7 2.356(3) . ?
Eu1 O8 2.567(3) 4_545 ?
Eu1 O8 2.464(3) 8_465 ?
Eu1 O9 2.468(3) 4_545 ?
O1 C1 1.243(6) . ?
O2 C1 1.261(6) . ?
O3 N1 1.259(7) . ?
O4 N1 1.262(8) . ?
O5 N1 1.216(7) . ?
O6 C16 1.254(7) . ?
O7 C20 1.245(14) . ?
O7 C20A 1.147(15) . ?
O8 C5 1.287(5) . ?
O9 C5 1.253(5) . ?
O10 C9 1.207(6) . ?
O11 C13 1.205(6) . ?
N2 C20 1.36(2) . ?
N2 C22 1.53(3) . ?
N2 C23 1.517(17) . ?
N3 C16 1.332(8) . ?
N3 C18 1.459(9) . ?
N3 C19 1.469(8) . ?
N4 C7 1.447(5) . ?
N4 C9 1.397(6) . ?
N4 C13 1.402(6) . ?
C1 C2 1.516(6) . ?
C2 C3 1.386(6) . ?
C2 C8 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.494(6) . ?
C4 C6 1.392(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(6) . ?
C7 C8 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.495(6) . ?
C10 C11 1.395(7) . ?
C10 C14 1.378(8) . ?
C11 C11 1.412(8) 7_565 ?
C11 C12 1.400(7) . ?
C12 C13 1.490(6) . ?
C12 C15 1.368(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(8) 7_565 ?
C15 H15 0.9300 . ?
C16 C17 1.509(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.51(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20A N2A 1.31(2) . ?
C20A C23A 1.62(3) . ?
N2A C21A 1.42(3) . ?
N2A C22A 1.55(3) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 Eu1 71.42(7) . 5_566 ?
O1 Eu1 O2 135.32(11) . 5_566 ?
O1 Eu1 O3 73.82(13) . . ?
O1 Eu1 O4 124.00(14) . . ?
O1 Eu1 O6 142.65(13) . . ?
O1 Eu1 O8 70.31(11) . 8_465 ?
O1 Eu1 O8 80.81(10) . 4_545 ?
O1 Eu1 O9 71.34(12) . 4_545 ?
O2 Eu1 Eu1 66.08(8) 5_566 5_566 ?
O2 Eu1 O3 113.66(13) 5_566 . ?
O2 Eu1 O4 75.60(14) 5_566 . ?
O2 Eu1 O6 69.55(13) 5_566 . ?
O2 Eu1 O8 74.61(11) 5_566 4_545 ?
O2 Eu1 O8 68.65(11) 5_566 8_465 ?
O2 Eu1 O9 116.84(11) 5_566 4_545 ?
O3 Eu1 Eu1 116.51(9) . 5_566 ?
O3 Eu1 O8 150.31(12) . 4_545 ?
O4 Eu1 Eu1 127.57(12) . 5_566 ?
O4 Eu1 O3 50.25(15) . . ?
O4 Eu1 O8 150.04(13) . 4_545 ?
O6 Eu1 Eu1 111.84(11) . 5_566 ?
O6 Eu1 O3 127.73(15) . . ?
O6 Eu1 O4 84.81(17) . . ?
O6 Eu1 O8 81.95(13) . 4_545 ?
O6 Eu1 O8 137.20(12) . 8_465 ?
O6 Eu1 O9 71.93(14) . 4_545 ?
O7 Eu1 Eu1 152.34(10) . 5_566 ?
O7 Eu1 O1 85.24(13) . . ?
O7 Eu1 O2 139.33(14) . 5_566 ?
O7 Eu1 O3 68.56(14) . . ?
O7 Eu1 O4 77.73(16) . . ?
O7 Eu1 O6 77.99(15) . . ?
O7 Eu1 O8 124.93(12) . 4_545 ?
O7 Eu1 O8 143.41(13) . 8_465 ?
O7 Eu1 O9 73.15(12) . 4_545 ?
O8 Eu1 Eu1 38.36(6) 4_545 5_566 ?
O8 Eu1 Eu1 40.28(7) 8_465 5_566 ?
O8 Eu1 O3 78.48(12) 8_465 . ?
O8 Eu1 O4 93.49(15) 8_465 . ?
O8 Eu1 O8 78.63(10) 8_465 4_545 ?
O8 Eu1 O9 120.69(11) 8_465 4_545 ?
O9 Eu1 Eu1 85.18(8) 4_545 5_566 ?
O9 Eu1 O3 129.50(12) 4_545 . ?
O9 Eu1 O4 145.75(15) 4_545 . ?
O9 Eu1 O8 51.87(9) 4_545 4_545 ?
C1 O1 Eu1 131.3(3) . . ?
C1 O2 Eu1 138.2(3) . 5_566 ?
N1 O3 Eu1 95.8(3) . . ?
N1 O4 Eu1 97.9(4) . . ?
C16 O6 Eu1 141.7(4) . . ?
C20 O7 Eu1 147.3(7) . . ?
C20A O7 Eu1 154.4(10) . . ?
Eu1 O8 Eu1 101.37(10) 8_565 4 ?
C5 O8 Eu1 147.1(3) . 8_565 ?
C5 O8 Eu1 90.8(3) . 4 ?
C5 O9 Eu1 96.3(3) . 4 ?
O3 N1 O4 115.8(5) . . ?
O5 N1 O3 120.0(7) . . ?
O5 N1 O4 124.2(7) . . ?
C20 N2 C22 117(2) . . ?
C20 N2 C23 114.8(16) . . ?
C23 N2 C22 126(2) . . ?
C16 N3 C18 120.2(5) . . ?
C16 N3 C19 124.5(6) . . ?
C18 N3 C19 115.3(6) . . ?
C9 N4 C7 116.7(4) . . ?
C9 N4 C13 125.7(4) . . ?
C13 N4 C7 117.6(4) . . ?
O1 C1 O2 126.5(4) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 C2 115.6(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C8 119.7(4) . . ?
C8 C2 C1 119.8(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 C6 119.8(4) . . ?
C6 C4 C5 120.7(4) . . ?
O8 C5 Eu1 62.7(2) . 4 ?
O8 C5 C4 120.6(4) . . ?
O9 C5 Eu1 58.2(2) . 4 ?
O9 C5 O8 120.4(4) . . ?
O9 C5 C4 118.8(4) . . ?
C4 C5 Eu1 169.4(3) . 4 ?
C4 C6 H6 120.4 . . ?
C7 C6 C4 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 N4 118.0(4) . . ?
C6 C7 C8 121.9(4) . . ?
C8 C7 N4 120.1(4) . . ?
C2 C8 H8 120.6 . . ?
C7 C8 C2 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
O10 C9 N4 120.9(4) . . ?
O10 C9 C10 122.8(5) . . ?
N4 C9 C10 116.3(4) . . ?
C11 C10 C9 120.2(4) . . ?
C14 C10 C9 118.7(5) . . ?
C14 C10 C11 121.1(5) . . ?
C10 C11 C11 119.1(6) . 7_565 ?
C10 C11 C12 121.4(4) . . ?
C12 C11 C11 119.5(6) . 7_565 ?
C11 C12 C13 120.5(5) . . ?
C15 C12 C11 120.3(4) . . ?
C15 C12 C13 119.2(5) . . ?
O11 C13 N4 120.9(4) . . ?
O11 C13 C12 123.1(5) . . ?
N4 C13 C12 116.0(4) . . ?
C10 C14 H14 120.4 . . ?
C10 C14 C15 119.2(6) . 7_565 ?
C15 C14 H14 120.4 7_565 . ?
C12 C15 C14 120.8(6) . 7_565 ?
C12 C15 H15 119.6 . . ?
C14 C15 H15 119.6 7_565 . ?
O6 C16 N3 121.1(6) . . ?
O6 C16 C17 118.7(6) . . ?
N3 C16 C17 120.2(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N2 109.4(15) . . ?
O7 C20 C21 120.7(15) . . ?
N2 C20 C21 129.3(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C20A N2A 123.3(19) . . ?
O7 C20A C23A 139(2) . . ?
N2A C20A C23A 87.8(19) . . ?
C20A N2A C21A 115.6(17) . . ?
C20A N2A C22A 133(2) . . ?
C21A N2A C22A 107(2) . . ?
N2A C21A H21D 109.5 . . ?
N2A C21A H21E 109.5 . . ?
N2A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2A C22A H22D 109.5 . . ?
N2A C22A H22E 109.5 . . ?
N2A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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
Eu1 O1 C1 O2 -10.7(7) . . . . ?
Eu1 O1 C1 C2 168.7(3) . . . . ?
Eu1 O2 C1 O1 -22.5(8) 5_566 . . . ?
Eu1 O2 C1 C2 158.0(3) 5_566 . . . ?
Eu1 O3 N1 O4 5.1(6) . . . . ?
Eu1 O3 N1 O5 -174.5(7) . . . . ?
Eu1 O4 N1 O3 -5.2(6) . . . . ?
Eu1 O4 N1 O5 174.3(7) . . . . ?
Eu1 O6 C16 N3 -104.6(8) . . . . ?
Eu1 O6 C16 C17 76.4(8) . . . . ?
Eu1 O7 C20 N2 141.6(14) . . . . ?
Eu1 O7 C20 C21 -46(2) . . . . ?
Eu1 O7 C20A N2A -119(2) . . . . ?
Eu1 O7 C20A C23A 14(4) . . . . ?
Eu1 O8 C5 Eu1 -112.6(5) 8_565 . . 4 ?
Eu1 O8 C5 O9 7.6(4) 4 . . . ?
Eu1 O8 C5 O9 -105.0(6) 8_565 . . . ?
Eu1 O8 C5 C4 78.9(6) 8_565 . . . ?
Eu1 O8 C5 C4 -168.5(4) 4 . . . ?
Eu1 O9 C5 O8 -7.9(5) 4 . . . ?
Eu1 O9 C5 C4 168.2(3) 4 . . . ?
O1 C1 C2 C3 -173.1(4) . . . . ?
O1 C1 C2 C8 5.4(7) . . . . ?
O2 C1 C2 C3 6.3(6) . . . . ?
O2 C1 C2 C8 -175.1(4) . . . . ?
O7 C20A N2A C21A 5(3) . . . . ?
O7 C20A N2A C22A -147(2) . . . . ?
O10 C9 C10 C11 177.8(6) . . . . ?
O10 C9 C10 C14 -1.8(11) . . . . ?
N4 C7 C8 C2 -179.6(4) . . . . ?
N4 C9 C10 C11 -1.2(8) . . . . ?
N4 C9 C10 C14 179.2(6) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C1 C2 C8 C7 -178.8(4) . . . . ?
C2 C3 C4 C5 -177.3(4) . . . . ?
C2 C3 C4 C6 0.7(7) . . . . ?
C3 C2 C8 C7 -0.2(7) . . . . ?
C3 C4 C5 Eu1 81.7(16) . . . 4 ?
C3 C4 C5 O8 -172.8(4) . . . . ?
C3 C4 C5 O9 11.1(7) . . . . ?
C3 C4 C6 C7 -1.1(7) . . . . ?
C4 C6 C7 N4 -179.7(4) . . . . ?
C4 C6 C7 C8 0.8(8) . . . . ?
C5 C4 C6 C7 176.9(4) . . . . ?
C6 C4 C5 Eu1 -96.2(16) . . . 4 ?
C6 C4 C5 O8 9.2(7) . . . . ?
C6 C4 C5 O9 -166.9(4) . . . . ?
C6 C7 C8 C2 -0.2(8) . . . . ?
C7 N4 C9 O10 4.9(8) . . . . ?
C7 N4 C9 C10 -176.1(5) . . . . ?
C7 N4 C13 O11 -4.7(8) . . . . ?
C7 N4 C13 C12 176.2(5) . . . . ?
C8 C2 C3 C4 -0.1(7) . . . . ?
C9 N4 C7 C6 63.8(6) . . . . ?
C9 N4 C7 C8 -116.7(5) . . . . ?
C9 N4 C13 O11 177.4(6) . . . . ?
C9 N4 C13 C12 -1.7(8) . . . . ?
C9 C10 C11 C11 179.9(6) . . . 7_565 ?
C9 C10 C11 C12 0.7(9) . . . . ?
C9 C10 C14 C15 179.1(7) . . . 7_565 ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C10 C11 C12 C15 179.1(7) . . . . ?
C11 C10 C14 C15 -0.5(12) . . . 7_565 ?
C11 C11 C12 C13 -179.7(6) 7_565 . . . ?
C11 C11 C12 C15 -0.1(11) 7_565 . . . ?
C11 C12 C13 O11 -178.1(6) . . . . ?
C11 C12 C13 N4 1.0(8) . . . . ?
C11 C12 C15 C14 1.2(12) . . . 7_565 ?
C13 N4 C7 C6 -114.3(5) . . . . ?
C13 N4 C7 C8 65.2(6) . . . . ?
C13 N4 C9 O10 -177.2(6) . . . . ?
C13 N4 C9 C10 1.8(8) . . . . ?
C13 C12 C15 C14 -179.2(8) . . . 7_565 ?
C14 C10 C11 C11 -0.6(11) . . . 7_565 ?
C14 C10 C11 C12 -179.8(7) . . . . ?
C15 C12 C13 O11 2.3(10) . . . . ?
C15 C12 C13 N4 -178.7(6) . . . . ?
C18 N3 C16 O6 1.5(9) . . . . ?
C18 N3 C16 C17 -179.6(6) . . . . ?
C19 N3 C16 O6 -178.0(6) . . . . ?
C19 N3 C16 C17 1.0(9) . . . . ?
C22 N2 C20 O7 -152(2) . . . . ?
C22 N2 C20 C21 37(3) . . . . ?
C23 N2 C20 O7 15(2) . . . . ?
C23 N2 C20 C21 -156(2) . . . . ?
C23A C20A N2A C21A -147(2) . . . . ?
C23A C20A N2A C22A 61(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.360 0.250 0.250 784 150 ' '
2 0.340 -0.250 0.750 784 150 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.393
_oxdiff_exptl_absorpt_empirical_full_min 0.453
####################################################################### 
# 
# 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-Dy
_database_code_depnum_ccdc_archive 'CCDC 1936186'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H67 Dy4 N9 O46, O'
_chemical_formula_sum            'C102 H67 Dy4 N9 O47'
_chemical_formula_weight         2820.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8561(5)
_cell_length_b                   14.9304(7)
_cell_length_c                   19.0399(9)
_cell_angle_alpha                74.9102(4)
_cell_angle_beta                 79.6702(4)
_cell_angle_gamma                80.0399(4)
_cell_volume                     2905.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6206
_cell_measurement_temperature    271.20(10)
_cell_measurement_theta_max      70.2960
_cell_measurement_theta_min      3.4550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21466
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.588
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      271.20(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  73.00   1.00    1.50    --    0.00  38.00   0.00  100
  2  ω    -69.00  22.00   1.00    1.50    --    0.00 -57.00-180.00   91
  3  ω    -69.00  22.00   1.00    1.50    --    0.00 -57.00  30.00   91
  4  ω      1.00  98.00   1.00    7.50    --   54.00 -99.00 -30.00   97
  5  ω    -15.00  76.00   1.00    7.50    --   54.00 -57.00-180.00   91
  6  ω     -2.00  64.00   1.00    7.50    --   54.00 -57.00  60.00   66
  7  ω     38.00 121.00   1.00    7.50    --   54.00  57.00  30.00   83
  8  ω     34.00 104.00   1.00    7.50    --   54.00  57.00-180.00   70
  9  ω     63.00 107.00   1.00    7.50    --   54.00-125.00-180.00   44
 10  ω    -10.00  90.00   1.00    7.50    --   54.00 -19.00-150.00  100
 11  ω     90.00 178.00   1.00    7.50    --  108.00  38.00 -30.00   88
 12  ω     35.00  88.00   1.00    7.50    --  108.00-111.00  90.00   53
 13  ω     88.00 148.00   1.00    7.50    --  108.00 -92.00  30.00   60
 14  ω     77.00 136.00   1.00    7.50    --  108.00 -77.00-150.00   59
 15  ω     41.00 132.00   1.00    7.50    --  108.00 -64.00 150.00   91
 16  ω     71.00 113.00   1.00    7.50    --  108.00-103.00 166.00   42
 17  ω    135.00 162.00   1.00    7.50    --  108.00 111.00 150.00   27
 18  ω    106.00 131.00   1.00    7.50    --  108.00 111.00 150.00   25
 19  ω    121.00 177.00   1.00    7.50    --  108.00 111.00 120.00   56
 20  ω    124.00 178.00   1.00    7.50    --  108.00  50.00 -90.00   54
 21  ω     84.00 115.00   1.00    7.50    --  108.00-111.00 -30.00   31
 22  ω    151.00 177.00   1.00    7.50    --  108.00 111.00-150.00   26
 23  ω    101.00 137.00   1.00    7.50    --  108.00 111.00-150.00   36
 24  ω     35.00 138.00   1.00    7.50    --  108.00 -25.00 150.00  103
 25  ω     45.00 132.00   1.00    7.50    --  108.00 -38.00  30.00   87
 26  ω     36.00  61.00   1.00    7.50    --  108.00 -92.00 -60.00   25
 27  ω    105.00 132.00   1.00    7.50    --  108.00 -92.00 -60.00   27
 28  ω     50.00 143.00   1.00    7.50    --  108.00 -25.00 -90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0893960000
_diffrn_orient_matrix_UB_12      -0.0507756000
_diffrn_orient_matrix_UB_13      0.0646915000
_diffrn_orient_matrix_UB_21      0.1049573000
_diffrn_orient_matrix_UB_22      -0.0220208000
_diffrn_orient_matrix_UB_23      0.0491149000
_diffrn_orient_matrix_UB_31      -0.0466207000
_diffrn_orient_matrix_UB_32      0.0925377000
_diffrn_orient_matrix_UB_33      0.0238407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7820
_reflns_number_total             10869
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.687
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         10869
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.059
_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)+(0.1027P)²+5.2369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1899
_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,H) groups
2. Restrained distances
 C52-N6 = N6-C53
 1.4 with sigma of 0.02
 C50-C52 = C52-C53
 2.4 with sigma of 0.02
 C46-N4 = N4-C49
 1.4 with sigma of 0.02
 C51-N6
 2.4 with sigma of 0.02
 N6-C50
 1.4 with sigma of 0.02
 C48-C47
 1.5 with sigma of 0.02
 O11A-C7 = C7-O11
 1.2 with sigma of 0.02
 Dy2-H20A \\sim Dy2-H20B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O1A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(O20A) = Uanis(O20)
4. Rigid body (RIGU) restrains
 Dy2, O20, N4, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, Dy2A, Dy2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, N6, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22, N7, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O1A, C14, Dy2A, O2, O11A, Dy2, C7, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O20, Dy2, Dy2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Dy2A)=Sof(O1A)=Sof(O11A)=1-FVAR(1)
 Sof(Dy2)=Sof(O1)=Sof(O2)=FVAR(1)
 Fixed Sof: O20(0.5) H20A(0.5) H20B(0.5) O21(0.5) H21A(0.5) H21B(0.5) N4(0.5)
 N6(0.5) N7(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) H47C(0.5) C48(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
 C55(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 H57C(0.5) O24(0.5) O21A(0.5) H21C(0.5) H21D(0.5) O20A(0.5)
6.a Riding coordinates:
 O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), C49(H49A,H49B,H49C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), O21A(H21C,H21D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19), C22(H22),
 C28(H28), C31(H31), C36(H36), C38(H38), C41(H41), C42(H42), C43(H43)
6.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_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 1.28052(4) -0.68038(3) 0.22739(2) 0.03813(16) Uani 1 1 d . . . . .
Dy2 Dy 1.1155(2) -0.2814(3) 0.55034(7) 0.0379(5) Uani 0.860(14) 1 d D U P A 1
Dy2A Dy 1.1020(9) -0.2465(17) 0.5464(9) 0.047(2) Uani 0.140(14) 1 d . U P A 2
O1 O 1.0931(8) -0.3077(10) 0.6753(4) 0.066(3) Uani 0.860(14) 1 d . U P A 1
O2 O 1.0859(8) -0.3069(7) 0.4401(4) 0.055(2) Uani 0.860(14) 1 d . U P A 1
O3 O 1.2150(6) -0.5573(4) 0.2968(3) 0.0552(16) Uani 1 1 d . . . . .
O4 O 1.3058(7) -0.5172(5) 0.1845(3) 0.0656(19) Uani 1 1 d . . . . .
O5 O 1.0534(7) -0.1267(5) 0.9481(3) 0.067(2) Uani 1 1 d . . . . .
O6 O 0.7302(7) -0.0900(5) 1.2971(4) 0.071(2) Uani 1 1 d . . . . .
O7 O 1.2594(8) -0.2064(6) 0.0545(4) 0.080(2) Uani 1 1 d . . . . .
O8 O 0.7988(10) -0.4043(5) 1.3777(4) 0.092(3) Uani 1 1 d . . . . .
O9 O 1.1060(10) -0.4417(5) 1.0250(4) 0.099(3) Uani 1 1 d . . . . .
O10 O 1.4736(9) -0.1502(6) 0.2190(4) 0.090(3) Uani 1 1 d . . . . .
O11 O 1.0535(10) -0.1593(7) 0.3706(6) 0.112(3) Uani 1 1 d D U . . .
O12 O 0.7326(5) -0.2390(4) 1.6528(3) 0.0465(14) Uani 1 1 d . . . . .
O13 O 0.9318(5) -0.3318(5) 0.7597(3) 0.0580(17) Uani 1 1 d . . . . .
O14 O 0.3043(5) -0.2433(5) 1.4641(3) 0.0537(16) Uani 1 1 d . . . . .
O15 O 1.5116(5) -0.3145(6) 0.7446(3) 0.069(2) Uani 1 1 d . . . . .
O16 O 0.8995(5) -0.2363(7) 1.5689(4) 0.081(3) Uani 1 1 d . . . . .
O17 O 1.5220(6) -0.2903(6) 0.8517(4) 0.072(2) Uani 1 1 d . . . . .
O18 O 0.3082(6) -0.2344(6) 1.5750(3) 0.070(2) Uani 1 1 d . . . . .
O19 O 1.0052(8) -0.4200(6) 0.5910(5) 0.088(2) Uani 1 1 d . U . . .
H19A H 0.943483 -0.411283 0.624003 0.133 Uiso 1 1 d R . . A .
H19B H 1.053593 -0.466063 0.612563 0.133 Uiso 1 1 d R . . . .
O20 O 1.254(3) -0.4119(19) 0.5873(11) 0.074(4) Uani 0.5 1 d . U P A 1
H20A H 1.274210 -0.415811 0.628075 0.111 Uiso 0.5 1 d DR . P A 1
H20B H 1.215150 -0.458381 0.593165 0.111 Uiso 0.5 1 d DR . P A 1
O21 O 1.057(2) -0.1252(16) 0.4965(13) 0.115(7) Uani 0.5 1 d . U P A 1
H21A H 1.082211 -0.092938 0.520773 0.172 Uiso 0.5 1 d R . P A 1
H21B H 0.977431 -0.112538 0.502633 0.172 Uiso 0.5 1 d R . P A 1
O22 O 1.2696(9) -0.8274(6) 0.2155(4) 0.089(3) Uani 1 1 d . U . . .
O23 O 1.2370(7) -0.6371(6) 0.1022(4) 0.075(2) Uani 1 1 d . U . . .
N1 N 1.0723(6) -0.2829(5) 0.9864(3) 0.0389(15) Uani 1 1 d . . . . .
N2 N 0.7596(6) -0.2466(5) 1.3356(3) 0.0394(15) Uani 1 1 d . . . . .
N3 N 1.3606(8) -0.1753(5) 0.1395(4) 0.0539(19) Uani 1 1 d . . . . .
N4 N 1.4552(18) -0.4807(17) 0.5906(12) 0.093(6) Uani 0.5 1 d D U P A -1
N6 N 1.324(3) -0.697(2) -0.0074(15) 0.159(9) Uani 0.5 1 d D U P B 1
N7 N 1.331(2) -0.9562(16) 0.3001(13) 0.094(5) Uani 0.5 1 d . U P C 1
C1 C 1.2619(7) -0.2891(6) 0.8957(4) 0.0421(19) Uani 1 1 d . . . . .
H1 H 1.310302 -0.285163 0.930147 0.050 Uiso 1 1 calc R . . . .
C2 C 0.7854(7) -0.2381(6) 1.5897(4) 0.0438(19) Uani 1 1 d . . . . .
C3 C 0.9542(7) -0.2696(6) 1.1269(4) 0.0389(17) Uani 1 1 d . . . . .
C4 C 0.6937(7) -0.2424(6) 1.4091(4) 0.0382(17) Uani 1 1 d . . . . .
C5 C 0.7641(7) -0.2414(6) 1.4612(4) 0.0408(18) Uani 1 1 d . . . . .
H5 H 0.851056 -0.241818 1.449530 0.049 Uiso 1 1 calc R . . . .
C6 C 1.1336(7) -0.2898(6) 0.9138(4) 0.0415(18) Uani 1 1 d . . . . .
C7 C 1.0978(9) -0.2449(8) 0.3808(6) 0.065(2) Uani 1 1 d D U . . .
C8 C 0.7049(7) -0.2398(6) 1.5322(4) 0.0383(17) Uani 1 1 d . . . . .
C9 C 1.3183(7) -0.2945(6) 0.8247(4) 0.0418(19) Uani 1 1 d . . . . .
C10 C 0.5651(7) -0.2410(6) 1.4240(4) 0.0398(18) Uani 1 1 d . . . . .
H10 H 0.518870 -0.241305 1.387465 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5758(7) -0.2400(6) 1.5491(4) 0.0365(16) Uani 1 1 d . . . . .
H11 H 0.536475 -0.240611 1.596800 0.044 Uiso 1 1 calc R . . . .
C12 C 1.2463(8) -0.3970(6) 0.2483(4) 0.0420(18) Uani 1 1 d . . . . .
C13 C 0.8908(7) -0.2610(6) 1.1977(4) 0.0389(17) Uani 1 1 d . . . . .
C14 C 1.0419(7) -0.3119(7) 0.7384(4) 0.047(2) Uani 1 1 d . U . . .
C15 C 0.5045(7) -0.2392(6) 1.4953(4) 0.0375(17) Uani 1 1 d . . . . .
C16 C 1.3052(8) -0.3319(7) 0.1921(4) 0.048(2) Uani 1 1 d . . . . .
H16 H 1.352039 -0.350528 0.151182 0.057 Uiso 1 1 calc R . . . .
C17 C 1.2463(7) -0.2997(6) 0.7730(4) 0.045(2) Uani 1 1 d . . . . .
H17 H 1.284129 -0.300704 0.725293 0.054 Uiso 1 1 calc R . . . .
C18 C 0.9719(8) -0.1864(6) 1.0726(4) 0.045(2) Uani 1 1 d . . . . .
C19 C 1.1786(8) -0.3688(6) 0.3117(4) 0.0442(19) Uani 1 1 d . . . . .
H19 H 1.142586 -0.412557 0.350783 0.053 Uiso 1 1 calc R . . . .
C20 C 0.8466(8) -0.1724(6) 1.2118(4) 0.0449(19) Uani 1 1 d . . . . .
C21 C 0.7748(8) -0.1657(6) 1.2830(4) 0.0453(19) Uani 1 1 d . . . . .
C22 C 1.0615(7) -0.2990(6) 0.8643(4) 0.0418(18) Uani 1 1 d . . . . .
H22 H 0.975507 -0.302130 0.878245 0.050 Uiso 1 1 calc R . . . .
C23 C 1.4734(9) -0.0361(6) 0.0278(5) 0.050(2) Uani 1 1 d . . . . .
C24 C 1.0355(8) -0.1938(6) 0.9979(4) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.9979(8) -0.3580(6) 1.1146(4) 0.0418(18) Uani 1 1 d . . . . .
C26 C 1.3321(10) -0.1607(7) 0.0673(5) 0.057(2) Uani 1 1 d . . . . .
C27 C 1.2952(8) -0.2419(6) 0.1961(4) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.9143(9) -0.4318(6) 1.2392(5) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.900173 -0.485790 1.275505 0.063 Uiso 1 1 calc R . . . .
C29 C 1.1174(7) -0.3035(6) 0.7929(4) 0.0405(18) Uani 1 1 d . . . . .
C30 C 1.2567(8) -0.4963(6) 0.2431(5) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.9793(9) -0.4365(7) 1.1683(5) 0.055(2) Uani 1 1 d . . . . .
H31 H 1.009995 -0.494775 1.158463 0.066 Uiso 1 1 calc R . . . .
C32 C 1.5021(9) -0.0543(7) 0.0994(5) 0.055(2) Uani 1 1 d . . . . .
C33 C 1.1663(8) -0.2769(7) 0.3153(5) 0.050(2) Uani 1 1 d . . . . .
C34 C 0.8729(8) -0.3443(6) 1.2522(4) 0.0427(18) Uani 1 1 d . . . . .
C35 C 1.3898(9) -0.0870(7) 0.0096(5) 0.056(2) Uani 1 1 d . . . . .
C36 C 0.8670(11) -0.0932(7) 1.1569(5) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.839558 -0.034348 1.166371 0.076 Uiso 1 1 calc R . . . .
C37 C 1.0624(9) -0.3663(7) 1.0407(5) 0.053(2) Uani 1 1 d . . . . .
C38 C 1.2234(10) -0.2127(7) 0.2571(6) 0.060(2) Uani 1 1 d . . . . .
H38 H 1.213786 -0.150065 0.258683 0.072 Uiso 1 1 calc R . . . .
C39 C 1.4476(10) -0.1294(8) 0.1582(6) 0.063(3) Uani 1 1 d . . . . .
C40 C 0.8086(10) -0.3368(7) 1.3260(5) 0.057(2) Uani 1 1 d . . . . .
C41 C 1.3647(11) -0.0688(8) -0.0613(6) 0.070(3) Uani 1 1 d . . . . .
H41 H 1.313483 -0.105010 -0.073111 0.084 Uiso 1 1 calc R . . . .
C42 C 0.9288(11) -0.1005(7) 1.0870(5) 0.065(3) Uani 1 1 d . . . . .
H42 H 0.940498 -0.046584 1.050146 0.078 Uiso 1 1 calc R . . . .
C43 C 1.5844(11) -0.0046(8) 0.1168(6) 0.068(3) Uani 1 1 d . . . . .
H43 H 1.605932 -0.018938 0.163930 0.081 Uiso 1 1 calc R . . . .
C44 C 1.4597(7) -0.2987(7) 0.8059(5) 0.050(2) Uani 1 1 d . . . . .
C45 C 0.3636(7) -0.2399(7) 1.5133(4) 0.048(2) Uani 1 1 d . . . . .
C46 C 1.441(2) -0.4567(16) 0.6621(11) 0.079(6) Uani 0.5 1 d D U P A -1
H46A H 1.390351 -0.497975 0.698249 0.118 Uiso 0.5 1 calc GR . P A -1
H46B H 1.401716 -0.393214 0.658009 0.118 Uiso 0.5 1 calc GR . P A -1
H46C H 1.523281 -0.463135 0.676786 0.118 Uiso 0.5 1 calc GR . P A -1
C47 C 1.395(3) -0.474(2) 0.4663(14) 0.086(8) Uani 0.5 1 d D U P A -1
H47A H 1.338686 -0.515568 0.462660 0.129 Uiso 0.5 1 calc GR . P A -1
H47B H 1.480646 -0.502546 0.456991 0.129 Uiso 0.5 1 calc GR . P A -1
H47C H 1.381241 -0.416035 0.430758 0.129 Uiso 0.5 1 calc GR . P A -1
C48 C 1.369(2) -0.4570(16) 0.5417(12) 0.069(5) Uani 0.5 1 d D U P A -1
C49 C 1.574(3) -0.527(4) 0.569(3) 0.16(2) Uani 0.5 1 d D U P A -1
H49A H 1.635444 -0.483736 0.555502 0.233 Uiso 0.5 1 d R . P A -1
H49B H 1.564054 -0.545816 0.525812 0.233 Uiso 0.5 1 d R . P A -1
H49C H 1.602394 -0.580606 0.604972 0.233 Uiso 0.5 1 d R . P A -1
C50 C 1.294(3) -0.6249(18) 0.0339(16) 0.106(6) Uani 0.5 1 d D U P B 1
C51 C 1.337(4) -0.543(2) 0.001(2) 0.172(13) Uani 0.5 1 d D U P B 1
H51A H 1.303384 -0.516735 -0.044473 0.258 Uiso 0.5 1 calc GR . P B 1
H51B H 1.427540 -0.552506 -0.008669 0.258 Uiso 0.5 1 calc GR . P B 1
H51C H 1.310634 -0.500167 0.032594 0.258 Uiso 0.5 1 calc GR . P B 1
C52 C 1.270(4) -0.7791(19) 0.0320(18) 0.157(11) Uani 0.5 1 d D U P B 1
H52A H 1.329272 -0.818083 0.062956 0.236 Uiso 0.5 1 d R . P B 1
H52B H 1.254022 -0.812523 -0.001384 0.236 Uiso 0.5 1 d R . P B 1
H52C H 1.192932 -0.762483 0.061846 0.236 Uiso 0.5 1 d R . P B 1
C53 C 1.351(4) -0.685(3) -0.0844(16) 0.179(13) Uani 0.5 1 d D U P B 1
H53A H 1.278323 -0.689474 -0.104849 0.268 Uiso 0.5 1 d R . P B 1
H53B H 1.417043 -0.734434 -0.093309 0.268 Uiso 0.5 1 d R . P B 1
H53C H 1.380183 -0.625684 -0.107089 0.268 Uiso 0.5 1 d R . P B 1
C54 C 1.464(3) -0.936(2) 0.2887(17) 0.100(8) Uani 0.5 1 d . U P C 1
H54A H 1.495015 -0.921603 0.237122 0.150 Uiso 0.5 1 calc GR . P C 1
H54B H 1.515698 -0.989596 0.313334 0.150 Uiso 0.5 1 calc GR . P C 1
H54C H 1.466644 -0.883339 0.308429 0.150 Uiso 0.5 1 calc GR . P C 1
C55 C 1.243(3) -0.8993(18) 0.2622(15) 0.083(5) Uani 0.5 1 d . U P C 1
C56 C 1.109(2) -0.9202(16) 0.2892(16) 0.091(7) Uani 0.5 1 d . U P C 1
H56A H 1.062404 -0.871606 0.311450 0.137 Uiso 0.5 1 calc GR . P C 1
H56B H 1.110223 -0.979119 0.324720 0.137 Uiso 0.5 1 calc GR . P C 1
H56C H 1.070559 -0.923212 0.248493 0.137 Uiso 0.5 1 calc GR . P C 1
C57 C 1.314(3) -1.038(2) 0.3612(18) 0.122(11) Uani 0.5 1 d . U P C 1
H57A H 1.327919 -1.093445 0.342546 0.182 Uiso 0.5 1 calc GR . P C 1
H57B H 1.229330 -1.031231 0.386774 0.182 Uiso 0.5 1 calc GR . P C 1
H57C H 1.373028 -1.043443 0.394443 0.182 Uiso 0.5 1 calc GR . P C 1
O24 O 0.875(3) -0.0366(17) 0.4311(18) 0.170(12) Uani 0.5 1 d . . P D 1
O1A O 1.075(4) -0.258(3) 0.666(3) 0.030(7) Uani 0.140(14) 1 d . U P A 2
O11A O 1.066(6) -0.273(4) 0.4443(14) 0.060(7) Uani 0.140(14) 1 d D U P A 2
O21A O 1.0806(19) -0.1144(13) 0.5361(11) 0.089(5) Uani 0.5 1 d . U P A 2
H21C H 1.025216 -0.088457 0.508111 0.133 Uiso 0.5 1 d R . P A 2
H21D H 1.147676 -0.091937 0.513841 0.133 Uiso 0.5 1 d R . P A 2
O20A O 1.264(3) -0.4197(19) 0.5597(11) 0.074(4) Uani 0.5 1 d . . P A -1


_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 O3 2.471(6) . ?
Dy1 O4 2.407(7) . ?
Dy1 O12 2.277(5) 2_747 ?
Dy1 O13 2.254(6) 2_746 ?
Dy1 O15 2.395(6) 2_846 ?
Dy1 O17 2.433(6) 2_846 ?
Dy1 O22 2.290(9) . ?
Dy1 O23 2.411(7) . ?
Dy2 O1 2.283(7) . ?
Dy2 O2 2.314(7) . ?
Dy2 O14 2.436(5) 1_654 ?
Dy2 O16 2.314(6) 1_554 ?
Dy2 O18 2.475(7) 1_654 ?
Dy2 O19 2.451(8) . ?
Dy2 O20 2.28(3) . ?
Dy2 O21 2.31(2) . ?
Dy2 O20A 2.38(3) . ?
Dy2A O14 2.459(12) 1_654 ?
Dy2A O16 2.149(11) 1_554 ?
Dy2A O18 2.444(12) 1_654 ?
Dy2A O19 2.83(2) . ?
Dy2A O1A 2.21(5) . ?
Dy2A O11A 2.19(5) . ?
Dy2A O21A 1.91(3) . ?
Dy2A H21C 2.3317 . ?
Dy2A H21D 2.3447 . ?
O1 C14 1.221(10) . ?
O2 C7 1.263(14) . ?
O3 C30 1.254(10) . ?
O4 C30 1.240(10) . ?
O5 C24 1.204(10) . ?
O6 C21 1.227(10) . ?
O7 C26 1.221(11) . ?
O8 C40 1.216(11) . ?
O9 C37 1.233(11) . ?
O10 C39 1.190(12) . ?
O11 C7 1.262(12) . ?
O12 C2 1.232(9) . ?
O13 C14 1.252(10) . ?
O14 C45 1.243(10) . ?
O15 C44 1.264(10) . ?
O16 C2 1.234(10) . ?
O17 C44 1.237(10) . ?
O18 C45 1.237(9) . ?
O19 H19A 0.8501 . ?
O19 H19B 0.8501 . ?
O20 H20A 0.8261 . ?
O20 H20B 0.8499 . ?
O20 C48 1.55(3) . ?
O20 O20A 0.56(3) . ?
O21 H21A 0.8502 . ?
O21 H21B 0.8500 . ?
O22 C55 1.24(3) . ?
O23 C50 1.32(3) . ?
N1 C6 1.444(8) . ?
N1 C24 1.383(11) . ?
N1 C37 1.402(11) . ?
N2 C4 1.466(8) . ?
N2 C21 1.367(11) . ?
N2 C40 1.405(12) . ?
N3 C26 1.417(12) . ?
N3 C27 1.437(10) . ?
N3 C39 1.400(12) . ?
N4 C46 1.474(17) . ?
N4 C48 1.37(3) . ?
N4 C49 1.401(18) . ?
N6 C50 1.449(18) . ?
N6 C52 1.422(18) . ?
N6 C53 1.413(18) . ?
N7 C54 1.49(3) . ?
N7 C55 1.34(3) . ?
N7 C57 1.47(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.375(10) . ?
C1 C9 1.397(10) . ?
C2 C8 1.526(10) . ?
C3 C13 1.425(10) . ?
C3 C18 1.411(11) . ?
C3 C25 1.390(11) . ?
C4 C5 1.361(11) . ?
C4 C10 1.371(10) . ?
C5 H5 0.9300 . ?
C5 C8 1.393(10) . ?
C6 C22 1.374(11) . ?
C7 C33 1.480(13) . ?
C7 O11A 1.18(2) . ?
C8 C11 1.381(10) . ?
C9 C17 1.386(11) . ?
C9 C44 1.507(10) . ?
C10 H10 0.9300 . ?
C10 C15 1.402(10) . ?
C11 H11 0.9300 . ?
C11 C15 1.388(10) . ?
C12 C16 1.388(11) . ?
C12 C19 1.418(11) . ?
C12 C30 1.496(12) . ?
C13 C20 1.405(11) . ?
C13 C34 1.415(11) . ?
C14 C29 1.474(11) . ?
C14 O1A 1.42(5) . ?
C15 C45 1.508(10) . ?
C16 H16 0.9300 . ?
C16 C27 1.351(12) . ?
C17 H17 0.9300 . ?
C17 C29 1.390(10) . ?
C18 C24 1.488(10) . ?
C18 C42 1.366(12) . ?
C19 H19 0.9300 . ?
C19 C33 1.373(12) . ?
C20 C21 1.455(10) . ?
C20 C36 1.380(12) . ?
C22 H22 0.9300 . ?
C22 C29 1.400(10) . ?
C23 C23 1.419(16) 2_855 ?
C23 C32 1.400(13) . ?
C23 C35 1.418(12) . ?
C25 C31 1.358(12) . ?
C25 C37 1.480(10) . ?
C26 C35 1.474(12) . ?
C27 C38 1.403(12) . ?
C28 H28 0.9300 . ?
C28 C31 1.420(11) . ?
C28 C34 1.376(12) . ?
C31 H31 0.9300 . ?
C32 C39 1.482(13) . ?
C32 C43 1.387(13) . ?
C33 C38 1.392(13) . ?
C34 C40 1.475(10) . ?
C35 C41 1.373(13) . ?
C36 H36 0.9300 . ?
C36 C42 1.401(11) . ?
C38 H38 0.9300 . ?
C41 H41 0.9300 . ?
C41 C43 1.421(14) 2_855 ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.494(18) . ?
C48 O20A 1.21(3) . ?
C49 H49A 0.9601 . ?
C49 H49B 0.9599 . ?
C49 H49C 0.9596 . ?
C50 C51 1.35(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9599 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9599 . ?
C53 H53A 0.9608 . ?
C53 H53B 0.9601 . ?
C53 H53C 0.9597 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.51(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O21A H21C 0.8501 . ?
O21A H21D 0.8501 . ?

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
O4 Dy1 O3 52.67(19) . . ?
O4 Dy1 O17 86.2(3) . 2_846 ?
O4 Dy1 O23 74.7(3) . . ?
O12 Dy1 O3 76.0(2) 2_747 . ?
O12 Dy1 O4 124.7(2) 2_747 . ?
O12 Dy1 O15 77.1(2) 2_747 2_846 ?
O12 Dy1 O17 117.1(2) 2_747 2_846 ?
O12 Dy1 O22 79.5(3) 2_747 . ?
O12 Dy1 O23 157.3(2) 2_747 . ?
O13 Dy1 O3 78.1(2) 2_746 . ?
O13 Dy1 O4 99.4(3) 2_746 . ?
O13 Dy1 O12 87.5(2) 2_746 2_747 ?
O13 Dy1 O15 160.4(2) 2_746 2_846 ?
O13 Dy1 O17 145.7(2) 2_746 2_846 ?
O13 Dy1 O22 83.0(3) 2_746 . ?
O13 Dy1 O23 76.8(2) 2_746 . ?
O15 Dy1 O3 86.3(2) 2_846 . ?
O15 Dy1 O4 80.0(3) 2_846 . ?
O15 Dy1 O17 53.87(19) 2_846 2_846 ?
O15 Dy1 O23 121.3(2) 2_846 . ?
O17 Dy1 O3 128.7(2) 2_846 . ?
O22 Dy1 O3 149.6(2) . . ?
O22 Dy1 O4 155.6(3) . . ?
O22 Dy1 O15 105.7(3) . 2_846 ?
O22 Dy1 O17 78.9(3) . 2_846 ?
O22 Dy1 O23 82.3(3) . . ?
O23 Dy1 O3 115.7(3) . . ?
O23 Dy1 O17 72.1(2) . 2_846 ?
O1 Dy2 O2 155.2(3) . . ?
O1 Dy2 O14 126.7(2) . 1_654 ?
O1 Dy2 O16 83.0(3) . 1_554 ?
O1 Dy2 O18 75.4(3) . 1_654 ?
O1 Dy2 O19 77.5(3) . . ?
O1 Dy2 O20 74.6(6) . . ?
O1 Dy2 O21 111.4(6) . . ?
O1 Dy2 O20A 87.9(6) . . ?
O2 Dy2 O14 73.7(2) . 1_654 ?
O2 Dy2 O16 86.5(3) . 1_554 ?
O2 Dy2 O18 125.8(3) . 1_654 ?
O2 Dy2 O19 77.8(3) . . ?
O2 Dy2 O21 84.7(6) . . ?
O2 Dy2 O20A 85.8(6) . . ?
O14 Dy2 O18 52.14(19) 1_654 1_654 ?
O14 Dy2 O19 133.6(3) 1_654 . ?
O16 Dy2 O14 141.5(3) 1_554 1_654 ?
O16 Dy2 O18 137.6(3) 1_554 1_654 ?
O16 Dy2 O19 70.1(3) 1_554 . ?
O16 Dy2 O21 67.0(7) 1_554 . ?
O16 Dy2 O20A 139.9(7) 1_554 . ?
O19 Dy2 O18 136.6(3) . 1_654 ?
O20 Dy2 O2 99.0(5) . . ?
O20 Dy2 O14 79.2(6) . 1_654 ?
O20 Dy2 O16 137.4(7) . 1_554 ?
O20 Dy2 O18 70.6(7) . 1_654 ?
O20 Dy2 O19 69.9(7) . . ?
O20 Dy2 O21 155.2(9) . . ?
O20 Dy2 O20A 13.5(8) . . ?
O21 Dy2 O14 78.3(6) . 1_654 ?
O21 Dy2 O18 87.4(7) . 1_654 ?
O21 Dy2 O19 134.4(7) . . ?
O21 Dy2 O20A 150.5(8) . . ?
O20A Dy2 O14 72.3(6) . 1_654 ?
O20A Dy2 O18 75.9(7) . 1_654 ?
O20A Dy2 O19 69.9(7) . . ?
O14 Dy2A O19 116.1(7) 1_654 . ?
O14 Dy2A H21C 97.1 1_654 . ?
O14 Dy2A H21D 72.6 1_654 . ?
O16 Dy2A O14 153.3(7) 1_554 1_654 ?
O16 Dy2A O18 152.8(5) 1_554 1_654 ?
O16 Dy2A O19 65.1(6) 1_554 . ?
O16 Dy2A O1A 80.4(13) 1_554 . ?
O16 Dy2A O11A 81.2(16) 1_554 . ?
O16 Dy2A H21C 73.6 1_554 . ?
O16 Dy2A H21D 105.6 1_554 . ?
O18 Dy2A O14 52.2(3) 1_654 1_654 ?
O18 Dy2A O19 120.3(9) 1_654 . ?
O18 Dy2A H21C 100.3 1_654 . ?
O18 Dy2A H21D 67.4 1_654 . ?
O19 Dy2A H21C 137.8 . . ?
O19 Dy2A H21D 170.6 . . ?
O1A Dy2A O19 82.6(12) . . ?
O1A Dy2A H21C 99.0 . . ?
O1A Dy2A H21D 95.2 . . ?
O11A Dy2A O19 75.5(13) . . ?
O11A Dy2A O1A 155.8(19) . . ?
O11A Dy2A H21C 90.7 . . ?
O11A Dy2A H21D 104.8 . . ?
O21A Dy2A O19 150.9(8) . . ?
O21A Dy2A O1A 86.3(12) . . ?
O21A Dy2A O11A 108.1(16) . . ?
O21A Dy2A H21C 20.1 . . ?
O21A Dy2A H21D 19.9 . . ?
H21C Dy2A H21D 33.4 . . ?
C14 O1 Dy2 159.3(7) . . ?
C7 O2 Dy2 121.8(7) . . ?
C30 O3 Dy1 91.7(5) . . ?
C30 O4 Dy1 95.1(5) . . ?
C2 O12 Dy1 145.3(6) . 2_747 ?
C14 O13 Dy1 160.5(7) . 2_746 ?
Dy2 O14 Dy2A 11.8(5) 1_456 1_456 ?
C45 O14 Dy2 93.1(5) . 1_456 ?
C45 O14 Dy2A 92.9(5) . 1_456 ?
C44 O15 Dy1 92.6(5) . 2_846 ?
C2 O16 Dy2 162.0(8) . 1_556 ?
C2 O16 Dy2A 172.3(10) . 1_556 ?
C44 O17 Dy1 91.5(5) . 2_846 ?
C45 O18 Dy2 91.4(5) . 1_456 ?
C45 O18 Dy2A 93.7(6) . 1_456 ?
Dy2 O19 H19A 109.4 . . ?
Dy2 O19 H19B 109.4 . . ?
Dy2A O19 H19A 103.5 . . ?
Dy2A O19 H19B 115.7 . . ?
H19A O19 H19B 104.5 . . ?
Dy2 O20 H20A 112.7 . . ?
Dy2 O20 H20B 106.2 . . ?
H20A O20 H20B 105.1 . . ?
C48 O20 Dy2 129.1(15) . . ?
C48 O20 H20A 107.6 . . ?
C48 O20 H20B 91.4 . . ?
O20A O20 Dy2 93(6) . . ?
O20A O20 H20A 152.0 . . ?
O20A O20 H20B 76.6 . . ?
O20A O20 C48 45(5) . . ?
Dy2 O21 H21A 107.4 . . ?
Dy2 O21 H21B 109.8 . . ?
H21A O21 H21B 104.5 . . ?
C55 O22 Dy1 131.0(13) . . ?
C50 O23 Dy1 141.8(15) . . ?
C24 N1 C6 117.0(7) . . ?
C24 N1 C37 125.2(6) . . ?
C37 N1 C6 117.7(7) . . ?
C21 N2 C4 119.9(7) . . ?
C21 N2 C40 124.6(7) . . ?
C40 N2 C4 115.4(6) . . ?
C26 N3 C27 116.9(7) . . ?
C39 N3 C26 124.0(7) . . ?
C39 N3 C27 119.1(8) . . ?
C48 N4 C46 127.5(18) . . ?
C48 N4 C49 117(2) . . ?
C49 N4 C46 115(2) . . ?
C52 N6 C50 111.2(18) . . ?
C53 N6 C50 128(3) . . ?
C53 N6 C52 115.7(19) . . ?
C55 N7 C54 122(2) . . ?
C55 N7 C57 128(3) . . ?
C57 N7 C54 110(2) . . ?
C6 C1 H1 120.5 . . ?
C6 C1 C9 118.9(7) . . ?
C9 C1 H1 120.5 . . ?
O12 C2 O16 125.0(8) . . ?
O12 C2 C8 118.3(7) . . ?
O16 C2 C8 116.7(7) . . ?
C18 C3 C13 117.7(7) . . ?
C25 C3 C13 119.4(7) . . ?
C25 C3 C18 122.9(7) . . ?
C5 C4 N2 118.0(7) . . ?
C5 C4 C10 122.0(6) . . ?
C10 C4 N2 120.0(7) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C8 119.5(7) . . ?
C8 C5 H5 120.2 . . ?
C1 C6 N1 120.1(7) . . ?
C22 C6 N1 118.7(6) . . ?
C22 C6 C1 121.1(7) . . ?
O2 C7 C33 116.4(10) . . ?
O11 C7 O2 127.0(10) . . ?
O11 C7 C33 116.5(10) . . ?
O11A C7 O11 102(3) . . ?
O11A C7 C33 142(3) . . ?
C5 C8 C2 118.7(7) . . ?
C11 C8 C2 121.5(7) . . ?
C11 C8 C5 119.8(7) . . ?
C1 C9 C44 118.9(7) . . ?
C17 C9 C1 120.8(7) . . ?
C17 C9 C44 120.3(6) . . ?
C4 C10 H10 120.5 . . ?
C4 C10 C15 119.0(7) . . ?
C15 C10 H10 120.5 . . ?
C8 C11 H11 119.9 . . ?
C8 C11 C15 120.3(6) . . ?
C15 C11 H11 119.9 . . ?
C16 C12 C19 119.3(8) . . ?
C16 C12 C30 120.4(7) . . ?
C19 C12 C30 120.3(7) . . ?
C20 C13 C3 120.6(7) . . ?
C20 C13 C34 121.6(7) . . ?
C34 C13 C3 117.8(7) . . ?
O1 C14 O13 122.2(8) . . ?
O1 C14 C29 118.4(7) . . ?
O13 C14 C29 119.0(7) . . ?
O13 C14 O1A 121(2) . . ?
O1A C14 C29 115(2) . . ?
C10 C15 C45 119.8(7) . . ?
C11 C15 C10 119.4(7) . . ?
C11 C15 C45 120.7(6) . . ?
C12 C16 H16 119.6 . . ?
C27 C16 C12 120.8(8) . . ?
C27 C16 H16 119.6 . . ?
C9 C17 H17 120.2 . . ?
C9 C17 C29 119.6(7) . . ?
C29 C17 H17 120.2 . . ?
C3 C18 C24 118.5(7) . . ?
C42 C18 C3 121.3(7) . . ?
C42 C18 C24 120.2(8) . . ?
C12 C19 H19 120.0 . . ?
C33 C19 C12 120.0(8) . . ?
C33 C19 H19 120.0 . . ?
C13 C20 C21 119.4(7) . . ?
C36 C20 C13 119.4(7) . . ?
C36 C20 C21 121.1(8) . . ?
O6 C21 N2 119.7(7) . . ?
O6 C21 C20 121.9(8) . . ?
N2 C21 C20 118.4(7) . . ?
C6 C22 H22 119.9 . . ?
C6 C22 C29 120.1(7) . . ?
C29 C22 H22 119.9 . . ?
C32 C23 C23 119.7(10) . 2_855 ?
C32 C23 C35 121.3(8) . . ?
C35 C23 C23 118.9(10) . 2_855 ?
O5 C24 N1 119.8(7) . . ?
O5 C24 C18 123.1(8) . . ?
N1 C24 C18 117.1(7) . . ?
C3 C25 C37 119.0(7) . . ?
C31 C25 C3 121.2(7) . . ?
C31 C25 C37 119.8(8) . . ?
O7 C26 N3 120.4(8) . . ?
O7 C26 C35 121.8(9) . . ?
N3 C26 C35 117.7(8) . . ?
C16 C27 N3 120.9(7) . . ?
C16 C27 C38 120.2(8) . . ?
C38 C27 N3 118.9(8) . . ?
C31 C28 H28 121.3 . . ?
C34 C28 H28 121.3 . . ?
C34 C28 C31 117.5(8) . . ?
C17 C29 C14 119.5(7) . . ?
C17 C29 C22 119.3(7) . . ?
C22 C29 C14 121.2(7) . . ?
O3 C30 C12 120.5(7) . . ?
O4 C30 O3 120.5(8) . . ?
O4 C30 C12 119.0(7) . . ?
C25 C31 C28 121.6(8) . . ?
C25 C31 H31 119.2 . . ?
C28 C31 H31 119.2 . . ?
C23 C32 C39 120.6(8) . . ?
C43 C32 C23 121.0(8) . . ?
C43 C32 C39 118.4(9) . . ?
C19 C33 C7 121.7(8) . . ?
C19 C33 C38 119.4(8) . . ?
C38 C33 C7 118.9(9) . . ?
C13 C34 C40 118.5(8) . . ?
C28 C34 C13 122.5(7) . . ?
C28 C34 C40 119.0(8) . . ?
C23 C35 C26 119.3(8) . . ?
C41 C35 C23 120.3(8) . . ?
C41 C35 C26 120.4(8) . . ?
C20 C36 H36 119.7 . . ?
C20 C36 C42 120.6(8) . . ?
C42 C36 H36 119.7 . . ?
O9 C37 N1 119.4(8) . . ?
O9 C37 C25 123.6(9) . . ?
N1 C37 C25 117.0(8) . . ?
C27 C38 H38 119.9 . . ?
C33 C38 C27 120.3(9) . . ?
C33 C38 H38 119.9 . . ?
O10 C39 N3 120.3(9) . . ?
O10 C39 C32 122.9(9) . . ?
N3 C39 C32 116.8(9) . . ?
O8 C40 N2 119.9(8) . . ?
O8 C40 C34 122.8(9) . . ?
N2 C40 C34 117.2(8) . . ?
C35 C41 H41 119.5 . . ?
C35 C41 C43 121.0(9) . 2_855 ?
C43 C41 H41 119.5 2_855 . ?
C18 C42 C36 120.4(8) . . ?
C18 C42 H42 119.8 . . ?
C36 C42 H42 119.8 . . ?
C32 C43 C41 118.9(9) . 2_855 ?
C32 C43 H43 120.6 . . ?
C41 C43 H43 120.6 2_855 . ?
O15 C44 Dy1 60.1(4) . 2_846 ?
O15 C44 C9 118.5(7) . . ?
O17 C44 Dy1 61.8(4) . 2_846 ?
O17 C44 O15 122.0(7) . . ?
O17 C44 C9 119.4(7) . . ?
C9 C44 Dy1 176.0(7) . 2_846 ?
Dy2 C45 Dy2A 10.3(4) 1_456 1_456 ?
O14 C45 Dy2 60.5(4) . 1_456 ?
O14 C45 Dy2A 60.9(5) . 1_456 ?
O14 C45 C15 118.5(7) . . ?
O18 C45 Dy2 62.3(4) . 1_456 ?
O18 C45 Dy2A 60.2(5) . 1_456 ?
O18 C45 O14 121.0(7) . . ?
O18 C45 C15 120.5(7) . . ?
C15 C45 Dy2 168.1(7) . 1_456 ?
C15 C45 Dy2A 178.4(8) . 1_456 ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
N4 C48 O20 100.6(17) . . ?
N4 C48 C47 125(2) . . ?
C47 C48 O20 135(2) . . ?
O20A C48 O20 18.8(17) . . ?
O20A C48 N4 119(2) . . ?
O20A C48 C47 116(2) . . ?
N4 C49 H49A 109.7 . . ?
N4 C49 H49B 104.7 . . ?
N4 C49 H49C 113.9 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O23 C50 N6 125(2) . . ?
O23 C50 C51 119(2) . . ?
C51 C50 N6 116(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 H52A 108.5 . . ?
N6 C52 H52B 110.3 . . ?
N6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 H53A 111.2 . . ?
N6 C53 H53B 106.9 . . ?
N6 C53 H53C 110.4 . . ?
H53A C53 H53B 109.4 . . ?
H53A C53 H53C 109.4 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 N7 121(3) . . ?
O22 C55 C56 123(2) . . ?
N7 C55 C56 115(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 O1A Dy2A 149(3) . . ?
C7 O11A Dy2A 137(4) . . ?
Dy2A O21A H21C 109.3 . . ?
Dy2A O21A H21D 110.4 . . ?
H21C O21A H21D 104.5 . . ?
O20 O20A Dy2 74(5) . . ?
O20 O20A C48 117(6) . . ?
C48 O20A Dy2 149(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
Dy1 O3 C30 O4 0.8(9) . . . . ?
Dy1 O3 C30 C12 179.9(7) . . . . ?
Dy1 O4 C30 O3 -0.8(10) . . . . ?
Dy1 O4 C30 C12 -179.9(7) . . . . ?
Dy1 O12 C2 O16 -62.1(16) 2_747 . . . ?
Dy1 O12 C2 C8 117.7(9) 2_747 . . . ?
Dy1 O13 C14 O1 -69(2) 2_746 . . . ?
Dy1 O13 C14 C29 117.9(15) 2_746 . . . ?
Dy1 O13 C14 O1A -34(3) 2_746 . . . ?
Dy1 O15 C44 O17 1.4(11) 2_846 . . . ?
Dy1 O15 C44 C9 -175.7(8) 2_846 . . . ?
Dy1 O17 C44 O15 -1.4(11) 2_846 . . . ?
Dy1 O17 C44 C9 175.7(8) 2_846 . . . ?
Dy1 O22 C55 N7 -84(3) . . . . ?
Dy1 O22 C55 C56 86(3) . . . . ?
Dy1 O23 C50 N6 92(4) . . . . ?
Dy1 O23 C50 C51 -83(4) . . . . ?
Dy2 O1 C14 O13 33(4) . . . . ?
Dy2 O1 C14 C29 -154(2) . . . . ?
Dy2 O2 C7 O11 -45.8(15) . . . . ?
Dy2 O2 C7 C33 137.2(7) . . . . ?
Dy2 O14 C45 O18 -15.8(11) 1_456 . . . ?
Dy2 O14 C45 C15 166.4(8) 1_456 . . . ?
Dy2 O16 C2 O12 75(2) 1_556 . . . ?
Dy2 O16 C2 C8 -105.1(18) 1_556 . . . ?
Dy2 O18 C45 O14 15.5(10) 1_456 . . . ?
Dy2 O18 C45 C15 -166.7(8) 1_456 . . . ?
Dy2 O20 C48 N4 139(2) . . . . ?
Dy2 O20 C48 C47 -40(4) . . . . ?
Dy2 O20 C48 O20A -43(6) . . . . ?
Dy2 O20 O20A C48 148(4) . . . . ?
Dy2A O14 C45 O18 -3.9(12) 1_456 . . . ?
Dy2A O14 C45 C15 178.2(9) 1_456 . . . ?
Dy2A O18 C45 O14 4.0(12) 1_456 . . . ?
Dy2A O18 C45 C15 -178.3(10) 1_456 . . . ?
O1 C14 C29 C17 -5.9(15) . . . . ?
O1 C14 C29 C22 173.9(11) . . . . ?
O2 C7 C33 C19 21.4(14) . . . . ?
O2 C7 C33 C38 -156.3(10) . . . . ?
O7 C26 C35 C23 179.9(11) . . . . ?
O7 C26 C35 C41 -1.2(18) . . . . ?
O11 C7 C33 C19 -156.0(10) . . . . ?
O11 C7 C33 C38 26.3(14) . . . . ?
O11 C7 O11A Dy2A -63(6) . . . . ?
O12 C2 C8 C5 -178.3(8) . . . . ?
O12 C2 C8 C11 1.6(13) . . . . ?
O13 C14 C29 C17 167.5(9) . . . . ?
O13 C14 C29 C22 -12.7(14) . . . . ?
O13 C14 O1A Dy2A -65(6) . . . . ?
O16 C2 C8 C5 1.5(13) . . . . ?
O16 C2 C8 C11 -178.7(9) . . . . ?
O20 C48 O20A Dy2 102(8) . . . . ?
N1 C6 C22 C29 178.4(8) . . . . ?
N2 C4 C5 C8 -178.4(7) . . . . ?
N2 C4 C10 C15 178.5(7) . . . . ?
N3 C26 C35 C23 1.8(15) . . . . ?
N3 C26 C35 C41 -179.3(10) . . . . ?
N3 C27 C38 C33 -175.4(9) . . . . ?
N4 C48 O20A Dy2 105(4) . . . . ?
N4 C48 O20A O20 3(8) . . . . ?
C1 C6 C22 C29 -2.9(14) . . . . ?
C1 C9 C17 C29 -2.6(14) . . . . ?
C1 C9 C44 O15 171.8(9) . . . . ?
C1 C9 C44 O17 -5.4(14) . . . . ?
C2 C8 C11 C15 178.4(8) . . . . ?
C3 C13 C20 C21 175.9(8) . . . . ?
C3 C13 C20 C36 -1.1(13) . . . . ?
C3 C13 C34 C28 0.0(13) . . . . ?
C3 C13 C34 C40 179.4(8) . . . . ?
C3 C18 C24 O5 179.2(9) . . . . ?
C3 C18 C24 N1 0.7(12) . . . . ?
C3 C18 C42 C36 0.9(17) . . . . ?
C3 C25 C31 C28 0.3(15) . . . . ?
C3 C25 C37 O9 178.7(10) . . . . ?
C3 C25 C37 N1 -1.8(13) . . . . ?
C4 N2 C21 O6 -1.8(13) . . . . ?
C4 N2 C21 C20 176.7(7) . . . . ?
C4 N2 C40 O8 -2.7(14) . . . . ?
C4 N2 C40 C34 178.5(8) . . . . ?
C4 C5 C8 C2 -179.6(8) . . . . ?
C4 C5 C8 C11 0.5(13) . . . . ?
C4 C10 C15 C11 -0.8(12) . . . . ?
C4 C10 C15 C45 -178.6(8) . . . . ?
C5 C4 C10 C15 -0.5(13) . . . . ?
C5 C8 C11 C15 -1.7(13) . . . . ?
C6 N1 C24 O5 1.2(12) . . . . ?
C6 N1 C24 C18 179.7(7) . . . . ?
C6 N1 C37 O9 0.3(13) . . . . ?
C6 N1 C37 C25 -179.2(7) . . . . ?
C6 C1 C9 C17 0.5(14) . . . . ?
C6 C1 C9 C44 -176.9(9) . . . . ?
C6 C22 C29 C14 -179.1(8) . . . . ?
C6 C22 C29 C17 0.7(13) . . . . ?
C7 C33 C38 C27 176.3(9) . . . . ?
C8 C11 C15 C10 1.8(12) . . . . ?
C8 C11 C15 C45 179.7(8) . . . . ?
C9 C1 C6 N1 -179.0(8) . . . . ?
C9 C1 C6 C22 2.3(14) . . . . ?
C9 C17 C29 C14 -178.2(8) . . . . ?
C9 C17 C29 C22 2.0(14) . . . . ?
C10 C4 C5 C8 0.6(13) . . . . ?
C10 C15 C45 Dy2 83(3) . . . 1_456 ?
C10 C15 C45 O14 0.9(14) . . . . ?
C10 C15 C45 O18 -176.9(9) . . . . ?
C11 C15 C45 Dy2 -95(3) . . . 1_456 ?
C11 C15 C45 O14 -177.0(8) . . . . ?
C11 C15 C45 O18 5.2(14) . . . . ?
C12 C16 C27 N3 177.3(8) . . . . ?
C12 C16 C27 C38 -0.9(14) . . . . ?
C12 C19 C33 C7 -179.2(9) . . . . ?
C12 C19 C33 C38 -1.6(13) . . . . ?
C13 C3 C18 C24 -178.7(8) . . . . ?
C13 C3 C18 C42 -0.6(13) . . . . ?
C13 C3 C25 C31 1.1(13) . . . . ?
C13 C3 C25 C37 179.3(8) . . . . ?
C13 C20 C21 O6 -177.3(9) . . . . ?
C13 C20 C21 N2 4.2(13) . . . . ?
C13 C20 C36 C42 1.4(16) . . . . ?
C13 C34 C40 O8 -173.6(10) . . . . ?
C13 C34 C40 N2 5.2(13) . . . . ?
C16 C12 C19 C33 3.4(13) . . . . ?
C16 C12 C30 O3 172.5(8) . . . . ?
C16 C12 C30 O4 -8.4(13) . . . . ?
C16 C27 C38 C33 2.8(15) . . . . ?
C17 C9 C44 O15 -5.6(14) . . . . ?
C17 C9 C44 O17 177.3(9) . . . . ?
C18 C3 C13 C20 0.7(12) . . . . ?
C18 C3 C13 C34 180.0(8) . . . . ?
C18 C3 C25 C31 179.8(9) . . . . ?
C18 C3 C25 C37 -2.0(13) . . . . ?
C19 C12 C16 C27 -2.2(13) . . . . ?
C19 C12 C30 O3 -5.9(13) . . . . ?
C19 C12 C30 O4 173.2(9) . . . . ?
C19 C33 C38 C27 -1.5(15) . . . . ?
C20 C13 C34 C28 179.3(9) . . . . ?
C20 C13 C34 C40 -1.4(13) . . . . ?
C20 C36 C42 C18 -1.3(18) . . . . ?
C21 N2 C4 C5 -92.2(10) . . . . ?
C21 N2 C4 C10 88.7(10) . . . . ?
C21 N2 C40 O8 174.3(10) . . . . ?
C21 N2 C40 C34 -4.5(14) . . . . ?
C21 C20 C36 C42 -175.6(10) . . . . ?
C23 C23 C32 C39 -179.9(11) 2_855 . . . ?
C23 C23 C32 C43 -1.6(18) 2_855 . . . ?
C23 C23 C35 C26 -178.8(11) 2_855 . . . ?
C23 C23 C35 C41 2.3(18) 2_855 . . . ?
C23 C32 C39 O10 176.6(11) . . . . ?
C23 C32 C39 N3 -4.4(15) . . . . ?
C23 C32 C43 C41 2.9(17) . . . 2_855 ?
C23 C35 C41 C43 -3.7(18) . . . 2_855 ?
C24 N1 C6 C1 86.3(10) . . . . ?
C24 N1 C6 C22 -95.0(10) . . . . ?
C24 N1 C37 O9 -175.2(9) . . . . ?
C24 N1 C37 C25 5.3(13) . . . . ?
C24 C18 C42 C36 179.0(10) . . . . ?
C25 C3 C13 C20 179.5(8) . . . . ?
C25 C3 C13 C34 -1.3(12) . . . . ?
C25 C3 C18 C24 2.5(13) . . . . ?
C25 C3 C18 C42 -179.3(9) . . . . ?
C26 N3 C27 C16 59.1(12) . . . . ?
C26 N3 C27 C38 -122.8(10) . . . . ?
C26 N3 C39 O10 -174.5(11) . . . . ?
C26 N3 C39 C32 6.5(15) . . . . ?
C26 C35 C41 C43 177.5(11) . . . 2_855 ?
C27 N3 C26 O7 -3.2(15) . . . . ?
C27 N3 C26 C35 174.9(9) . . . . ?
C27 N3 C39 O10 5.4(16) . . . . ?
C27 N3 C39 C32 -173.7(9) . . . . ?
C28 C34 C40 O8 5.8(16) . . . . ?
C28 C34 C40 N2 -175.5(9) . . . . ?
C29 C14 O1A Dy2A 143(5) . . . . ?
C30 C12 C16 C27 179.4(8) . . . . ?
C30 C12 C19 C33 -178.1(8) . . . . ?
C31 C25 C37 O9 -3.0(16) . . . . ?
C31 C25 C37 N1 176.5(8) . . . . ?
C31 C28 C34 C13 1.3(14) . . . . ?
C31 C28 C34 C40 -178.1(9) . . . . ?
C32 C23 C35 C26 -0.1(15) . . . . ?
C32 C23 C35 C41 -179.0(11) . . . . ?
C33 C7 O11A Dy2A 118(5) . . . . ?
C34 C13 C20 C21 -3.3(13) . . . . ?
C34 C13 C20 C36 179.6(9) . . . . ?
C34 C28 C31 C25 -1.5(15) . . . . ?
C35 C23 C32 C39 1.4(16) . . . . ?
C35 C23 C32 C43 179.7(10) . . . . ?
C36 C20 C21 O6 -0.3(15) . . . . ?
C36 C20 C21 N2 -178.9(9) . . . . ?
C37 N1 C6 C1 -89.7(10) . . . . ?
C37 N1 C6 C22 89.1(10) . . . . ?
C37 N1 C24 O5 176.7(9) . . . . ?
C37 N1 C24 C18 -4.7(12) . . . . ?
C37 C25 C31 C28 -177.9(9) . . . . ?
C39 N3 C26 O7 176.7(11) . . . . ?
C39 N3 C26 C35 -5.3(15) . . . . ?
C39 N3 C27 C16 -120.8(10) . . . . ?
C39 N3 C27 C38 57.4(13) . . . . ?
C39 C32 C43 C41 -178.8(11) . . . 2_855 ?
C40 N2 C4 C5 84.9(10) . . . . ?
C40 N2 C4 C10 -94.1(10) . . . . ?
C40 N2 C21 O6 -178.7(9) . . . . ?
C40 N2 C21 C20 -0.1(13) . . . . ?
C42 C18 C24 O5 1.0(15) . . . . ?
C42 C18 C24 N1 -177.5(9) . . . . ?
C43 C32 C39 O10 -1.8(18) . . . . ?
C43 C32 C39 N3 177.2(10) . . . . ?
C44 C9 C17 C29 174.7(9) . . . . ?
C46 N4 C48 O20 -7(3) . . . . ?
C46 N4 C48 C47 173(3) . . . . ?
C46 N4 C48 O20A -8(4) . . . . ?
C47 C48 O20A Dy2 -76(4) . . . . ?
C47 C48 O20A O20 -178(6) . . . . ?
C48 O20 O20A Dy2 -148(4) . . . . ?
C49 N4 C48 O20 179(4) . . . . ?
C49 N4 C48 C47 -2(4) . . . . ?
C49 N4 C48 O20A 178(4) . . . . ?
C52 N6 C50 O23 7(5) . . . . ?
C52 N6 C50 C51 -178(4) . . . . ?
C53 N6 C50 O23 161(4) . . . . ?
C53 N6 C50 C51 -24(6) . . . . ?
C54 N7 C55 O22 1(4) . . . . ?
C54 N7 C55 C56 -170(2) . . . . ?
C57 N7 C55 O22 174(3) . . . . ?
C57 N7 C55 C56 3(4) . . . . ?
O1A C14 C29 C17 -39(2) . . . . ?
O1A C14 C29 C22 140.4(19) . . . . ?
O11A C7 C33 C19 23(6) . . . . ?
O11A C7 C33 C38 -154(5) . . . . ?
O20A O20 C48 N4 -177(7) . . . . ?
O20A O20 C48 C47 3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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-Nd
_database_code_depnum_ccdc_archive 'CCDC 1936184'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N4 Nd O11'
_chemical_formula_sum            'C23 H23 N4 Nd O11'
_chemical_formula_weight         675.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Nd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.5848(3)
_cell_length_b                   11.5280(3)
_cell_length_c                   33.9909(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.1983(18)
_cell_angle_gamma                90
_cell_volume                     6352.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      70.4030
_cell_measurement_theta_min      4.0420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.466
_diffrn_reflns_theta_min         4.059
_diffrn_ambient_temperature      297.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  13.00   1.00    1.00    --    0.00  57.00  60.00   27
  2  ω     17.00  69.00   1.00    1.00    --    0.00  57.00  60.00   52
  3  ω    -35.00   7.00   1.00    1.00    --    0.00 100.00-135.00   42
  4  ω    -59.00 -33.00   1.00    1.00    --    0.00 138.00 113.00   26
  5  ω     63.00 120.00   1.00    2.06    --   53.47  77.00 150.00   57
  6  ω     44.00  81.00   1.00    2.06    --   53.47 -77.00  90.00   37
  7  ω      2.00  96.00   1.00    2.06    --   53.47 -99.00  30.00   94
  8  ω    -15.00  12.00   1.00    2.06    --   53.47 -77.00  60.00   27
  9  ω     26.00  97.00   1.00    2.06    --   53.47  38.00 150.00   71
 10  ω    -16.00  14.00   1.00    2.06    --   53.47 -77.00  90.00   30
 11  ω     39.00 111.00   1.00    2.06    --  106.95-111.00-150.00   72
 12  ω     93.00 157.00   1.00    2.06    --  106.95  63.00 150.00   64
 13  ω     84.00 112.00   1.00    2.06    --  106.95-111.00  60.00   28
 14  ω    127.00 178.00   1.00    2.06    --  106.95 111.00   0.00   51
 15  ω     59.00 131.00   1.00    2.06    --  106.95 -63.00-180.00   72
 16  ω    101.00 156.00   1.00    2.06    --  106.95 100.00-135.00   55
 17  ω    106.00 164.00   1.00    2.06    --  106.95 111.00  90.00   58
 18  ω     34.00 101.00   1.00    2.06    --  106.95-111.00  30.00   67
 19  ω     85.00 177.00   1.00    2.06    --  106.95  77.00 -90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0102063000
_diffrn_orient_matrix_UB_12      -0.0189350000
_diffrn_orient_matrix_UB_13      -0.0435486000
_diffrn_orient_matrix_UB_21      0.0004799000
_diffrn_orient_matrix_UB_22      -0.1322477000
_diffrn_orient_matrix_UB_23      0.0065299000
_diffrn_orient_matrix_UB_31      -0.0944984000
_diffrn_orient_matrix_UB_32      -0.0027608000
_diffrn_orient_matrix_UB_33      -0.0145238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5147
_reflns_number_total             5960
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.984
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.067
_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)+(0.1742P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2228
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 N2-C23
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(N2A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O7, N2, N2A, C20, C20A, C21, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.5) N2A(0.5) C20(0.5) C20A(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5)
 H22E(0.5) H22F(0.5) H23A(0.5) H23B(0.5) H23C(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
6.a Riding coordinates:
 C21(H21A,H21B,H21C), C21(H21D,H21E,H21F), C22(H22A,H22B,H22C), C22(H22D,H22E,
 H22F), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C14(H14), C15(H15)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
Nd1 Nd -0.03154(2) 0.40660(3) 0.45030(2) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.0707(3) 0.5495(5) 0.44254(14) 0.0368(11) Uani 1 1 d . . . . .
O2 O 0.1263(3) 0.6155(5) 0.50411(15) 0.0386(12) Uani 1 1 d . . . . .
O3 O -0.0943(4) 0.5181(6) 0.38557(18) 0.0549(15) Uani 1 1 d . . . . .
O4 O -0.1719(5) 0.3887(8) 0.4028(2) 0.073(2) Uani 1 1 d . . . . .
O5 O -0.2091(6) 0.4829(10) 0.3458(3) 0.111(4) Uani 1 1 d . . . . .
O6 O -0.0487(4) 0.2019(5) 0.4659(2) 0.0594(17) Uani 1 1 d . . . . .
O7 O -0.0010(4) 0.3134(6) 0.39268(17) 0.0589(16) Uani 1 1 d . U . . .
O8 O 0.4342(3) 0.9016(4) 0.47817(16) 0.0316(11) Uani 1 1 d . . . . .
O9 O 0.3896(3) 0.8192(5) 0.52765(14) 0.0408(12) Uani 1 1 d . . . . .
O10 O 0.3625(5) 0.6221(8) 0.36377(19) 0.077(2) Uani 1 1 d . . . . .
O11 O 0.1262(4) 0.8327(7) 0.34135(17) 0.068(2) Uani 1 1 d . . . . .
N1 N -0.1592(6) 0.4632(9) 0.3774(2) 0.065(2) Uani 1 1 d . . . . .
N2 N 0.0394(17) 0.164(3) 0.3660(10) 0.112(6) Uani 0.5 1 d D U P A 1
N2A N 0.077(2) 0.200(3) 0.3680(10) 0.114(6) Uani 0.5 1 d . U P A 2
N3 N -0.0845(7) 0.0933(6) 0.5148(3) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.2454(4) 0.7315(6) 0.35283(16) 0.0352(13) Uani 1 1 d . . . . .
C1 C 0.1232(5) 0.6069(6) 0.4671(2) 0.0323(15) Uani 1 1 d . . . . .
C2 C 0.1884(4) 0.6698(6) 0.45092(18) 0.0274(13) Uani 1 1 d . . . . .
C3 C 0.2516(4) 0.7248(6) 0.47697(18) 0.0291(13) Uani 1 1 d . . . . .
H3 H 0.253159 0.723569 0.504482 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3133(4) 0.7823(6) 0.46243(19) 0.0275(13) Uani 1 1 d . . . . .
C5 C 0.3830(4) 0.8387(6) 0.49128(19) 0.0275(13) Uani 1 1 d . . . . .
C6 C 0.3110(4) 0.7842(6) 0.4212(2) 0.0327(15) Uani 1 1 d . . . . .
H6 H 0.351882 0.822196 0.411251 0.039 Uiso 1 1 calc R . . . .
C7 C 0.2471(4) 0.7289(6) 0.3954(2) 0.0338(15) Uani 1 1 d . . . . .
C8 C 0.1861(4) 0.6703(6) 0.40969(19) 0.0325(14) Uani 1 1 d . . . . .
H8 H 0.144181 0.631782 0.392000 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3104(5) 0.6725(8) 0.3394(2) 0.048(2) Uani 1 1 d . . . . .
C10 C 0.3107(5) 0.6823(8) 0.2964(2) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.2488(5) 0.7463(7) 0.27038(19) 0.0357(15) Uani 1 1 d . . . . .
C12 C 0.1850(5) 0.7987(8) 0.2849(2) 0.0452(19) Uani 1 1 d . . . . .
C13 C 0.1818(5) 0.7917(7) 0.3281(2) 0.0447(19) Uani 1 1 d . . . . .
C14 C 0.3727(7) 0.6300(12) 0.2817(3) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.413794 0.589196 0.299069 0.088 Uiso 1 1 calc R . . . .
C15 C 0.1253(7) 0.8625(13) 0.2589(3) 0.076(4) Uani 1 1 d . . . . .
H15 H 0.083944 0.900176 0.268662 0.091 Uiso 1 1 calc R . . . .
C16 C -0.0980(6) 0.1324(8) 0.4771(3) 0.052(2) Uani 1 1 d . . . . .
C17 C -0.1734(9) 0.0900(9) 0.4484(4) 0.077(4) Uani 1 1 d . . . . .
H17A H -0.175861 0.124064 0.422367 0.115 Uiso 1 1 calc GR . . . .
H17B H -0.221632 0.111801 0.458062 0.115 Uiso 1 1 calc GR . . . .
H17C H -0.171221 0.007112 0.446274 0.115 Uiso 1 1 calc GR . . . .
C18 C -0.0120(6) 0.1302(11) 0.5438(4) 0.065(3) Uani 1 1 d . . . . .
H18A H 0.028356 0.159900 0.529939 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.010785 0.065306 0.560185 0.098 Uiso 1 1 calc GR . . . .
H18C H -0.027005 0.189816 0.560661 0.098 Uiso 1 1 calc GR . . . .
C19 C -0.1380(8) 0.0103(10) 0.5298(4) 0.077(3) Uani 1 1 d . . . . .
H19A H -0.162498 0.047308 0.549725 0.115 Uiso 1 1 calc GR . . . .
H19B H -0.105816 -0.054945 0.541651 0.115 Uiso 1 1 calc GR . . . .
H19C H -0.180569 -0.015632 0.507898 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.0542(16) 0.270(2) 0.3794(6) 0.064(4) Uani 0.5 1 d . U P A 1
C20A C 0.006(2) 0.230(3) 0.3747(8) 0.085(5) Uani 0.5 1 d . U P A 2
C21 C 0.1349(12) 0.2988(18) 0.3780(6) 0.139(5) Uani 1 1 d . U . . .
H21A H 0.144522 0.378867 0.385349 0.208 Uiso 0.5 1 d R . P A 1
H21B H 0.146552 0.285957 0.351899 0.208 Uiso 0.5 1 d R . P A 1
H21C H 0.170222 0.250757 0.397439 0.208 Uiso 0.5 1 d R . P A 1
H21D H 0.104302 0.369647 0.377719 0.208 Uiso 0.5 1 d R . P A 2
H21E H 0.169612 0.303797 0.358799 0.208 Uiso 0.5 1 d R . P A 2
H21F H 0.168382 0.286837 0.404429 0.208 Uiso 0.5 1 d R . P A 2
C22 C 0.1013(15) 0.1011(15) 0.3447(8) 0.144(6) Uani 1 1 d . U . . .
H22A H 0.140244 0.056385 0.363603 0.216 Uiso 0.5 1 d R . P A 1
H22B H 0.130364 0.155715 0.331443 0.216 Uiso 0.5 1 d R . P A 1
H22C H 0.069314 0.050265 0.325013 0.216 Uiso 0.5 1 d R . P A 1
H22D H 0.145794 0.056335 0.360053 0.216 Uiso 0.5 1 d R . P A 2
H22E H 0.116734 0.129415 0.320713 0.216 Uiso 0.5 1 d R . P A 2
H22F H 0.053114 0.053215 0.337383 0.216 Uiso 0.5 1 d R . P A 2
C23 C -0.0434(14) 0.1234(19) 0.3606(7) 0.138(5) Uani 1 1 d D U . . .
H23A H -0.056895 0.122055 0.386676 0.207 Uiso 0.5 1 d R . P A 1
H23B H -0.044215 0.045785 0.350296 0.207 Uiso 0.5 1 d R . P A 1
H23C H -0.083175 0.169785 0.342656 0.207 Uiso 0.5 1 d R . P A 1
H23D H -0.021045 0.064585 0.379776 0.207 Uiso 0.5 1 d R . P A 2
H23E H -0.035465 0.101395 0.334426 0.207 Uiso 0.5 1 d R . P A 2
H23F H -0.101335 0.132035 0.359756 0.207 Uiso 0.5 1 d R . P A 2


_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 3.9566(6) 5_566 ?
Nd1 O1 2.418(5) . ?
Nd1 O2 2.442(5) 5_566 ?
Nd1 O3 2.571(6) . ?
Nd1 O4 2.545(7) . ?
Nd1 O6 2.448(6) . ?
Nd1 O7 2.380(5) . ?
Nd1 O8 2.619(5) 4_545 ?
Nd1 O8 2.517(5) 8_465 ?
Nd1 O9 2.525(5) 4_545 ?
O1 C1 1.260(9) . ?
O2 C1 1.251(9) . ?
O3 N1 1.229(11) . ?
O4 N1 1.267(12) . ?
O5 N1 1.231(11) . ?
O6 C16 1.259(12) . ?
O7 C20 1.21(2) . ?
O7 C20A 1.16(3) . ?
O8 C5 1.267(8) . ?
O9 C5 1.238(8) . ?
O10 C9 1.211(11) . ?
O11 C13 1.204(10) . ?
N2 C20 1.31(4) . ?
N2 C22 1.56(3) . ?
N2 C23 1.425(18) . ?
N2A C20A 1.30(4) . ?
N2A C21 1.48(4) . ?
N2A C22 1.49(3) . ?
N3 C16 1.333(14) . ?
N3 C18 1.449(15) . ?
N3 C19 1.467(13) . ?
N4 C7 1.442(8) . ?
N4 C9 1.428(10) . ?
N4 C13 1.388(10) . ?
C1 C2 1.499(9) . ?
C2 C3 1.376(9) . ?
C2 C8 1.394(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(9) . ?
C4 C5 1.497(9) . ?
C4 C6 1.393(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(10) . ?
C7 C8 1.387(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.470(10) . ?
C10 C11 1.412(11) . ?
C10 C14 1.374(12) . ?
C11 C11 1.397(13) 7_565 ?
C11 C12 1.396(11) . ?
C12 C13 1.483(9) . ?
C12 C15 1.390(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(13) 7_565 ?
C15 H15 0.9300 . ?
C16 C17 1.497(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.39(3) . ?
C20A C23 1.50(4) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9601 . ?
C21 H21D 0.9601 . ?
C21 H21E 0.9599 . ?
C21 H21F 0.9600 . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9597 . ?
C22 H22C 0.9599 . ?
C22 H22D 0.9599 . ?
C22 H22E 0.9601 . ?
C22 H22F 0.9602 . ?
C23 H23A 0.9596 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9598 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9601 . ?
C23 H23F 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 Nd1 69.97(12) . 5_566 ?
O1 Nd1 O2 134.44(17) . 5_566 ?
O1 Nd1 O3 74.5(2) . . ?
O1 Nd1 O4 123.7(2) . . ?
O1 Nd1 O6 142.8(2) . . ?
O1 Nd1 O8 78.89(16) . 4_545 ?
O1 Nd1 O8 70.24(18) . 8_465 ?
O1 Nd1 O9 70.90(19) . 4_545 ?
O2 Nd1 Nd1 66.69(13) 5_566 5_566 ?
O2 Nd1 O3 113.4(2) 5_566 . ?
O2 Nd1 O4 76.6(2) 5_566 . ?
O2 Nd1 O6 69.1(2) 5_566 . ?
O2 Nd1 O8 76.22(18) 5_566 4_545 ?
O2 Nd1 O8 68.03(18) 5_566 8_465 ?
O2 Nd1 O9 117.05(18) 5_566 4_545 ?
O3 Nd1 Nd1 116.41(14) . 5_566 ?
O3 Nd1 O8 149.76(18) . 4_545 ?
O4 Nd1 Nd1 128.8(2) . 5_566 ?
O4 Nd1 O3 49.2(2) . . ?
O4 Nd1 O8 152.7(2) . 4_545 ?
O6 Nd1 Nd1 111.20(17) . 5_566 ?
O6 Nd1 O3 128.5(2) . . ?
O6 Nd1 O4 85.8(3) . . ?
O6 Nd1 O8 81.7(2) . 4_545 ?
O6 Nd1 O8 135.99(19) . 8_465 ?
O6 Nd1 O9 72.2(2) . 4_545 ?
O7 Nd1 Nd1 152.19(17) . 5_566 ?
O7 Nd1 O1 86.7(2) . . ?
O7 Nd1 O2 138.8(2) . 5_566 ?
O7 Nd1 O3 68.9(2) . . ?
O7 Nd1 O4 76.5(3) . . ?
O7 Nd1 O6 78.3(2) . . ?
O7 Nd1 O8 144.1(2) . 8_465 ?
O7 Nd1 O8 123.88(19) . 4_545 ?
O7 Nd1 O9 73.57(19) . 4_545 ?
O8 Nd1 Nd1 38.68(10) 4_545 5_566 ?
O8 Nd1 Nd1 40.57(12) 8_465 5_566 ?
O8 Nd1 O3 78.47(18) 8_465 . ?
O8 Nd1 O4 93.5(2) 8_465 . ?
O8 Nd1 O8 79.26(17) 8_465 4_545 ?
O8 Nd1 O9 120.61(18) 8_465 4_545 ?
O9 Nd1 Nd1 84.37(12) 4_545 5_566 ?
O9 Nd1 O3 129.59(18) 4_545 . ?
O9 Nd1 O4 145.7(2) 4_545 . ?
O9 Nd1 O8 50.40(15) 4_545 4_545 ?
C1 O1 Nd1 133.5(4) . . ?
C1 O2 Nd1 137.2(5) . 5_566 ?
N1 O3 Nd1 96.5(5) . . ?
N1 O4 Nd1 96.7(6) . . ?
C16 O6 Nd1 142.3(6) . . ?
C20 O7 Nd1 143.4(12) . . ?
C20A O7 Nd1 150.6(16) . . ?
Nd1 O8 Nd1 100.74(17) 8_565 4 ?
C5 O8 Nd1 148.9(5) . 8_565 ?
C5 O8 Nd1 90.8(4) . 4 ?
C5 O9 Nd1 95.9(4) . 4 ?
O3 N1 O4 117.3(7) . . ?
O3 N1 O5 119.8(11) . . ?
O5 N1 O4 122.8(11) . . ?
C20 N2 C22 120(2) . . ?
C20 N2 C23 117(3) . . ?
C23 N2 C22 120(2) . . ?
C20A N2A C21 109(3) . . ?
C20A N2A C22 131(3) . . ?
C21 N2A C22 119(2) . . ?
C16 N3 C18 120.2(9) . . ?
C16 N3 C19 124.3(10) . . ?
C18 N3 C19 115.5(10) . . ?
C9 N4 C7 117.0(6) . . ?
C13 N4 C7 117.9(6) . . ?
C13 N4 C9 125.0(6) . . ?
O1 C1 C2 117.5(6) . . ?
O2 C1 O1 125.7(7) . . ?
O2 C1 C2 116.8(7) . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 C8 120.1(6) . . ?
C8 C2 C1 120.2(6) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.8(6) . . ?
C6 C4 C3 119.8(6) . . ?
C6 C4 C5 120.4(6) . . ?
O8 C5 Nd1 63.6(4) . 4 ?
O8 C5 C4 120.0(6) . . ?
O9 C5 Nd1 59.2(4) . 4 ?
O9 C5 O8 122.1(6) . . ?
O9 C5 C4 117.9(6) . . ?
C4 C5 Nd1 169.7(5) . 4 ?
C4 C6 H6 120.4 . . ?
C7 C6 C4 119.1(6) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 N4 118.5(6) . . ?
C6 C7 C8 121.4(6) . . ?
C8 C7 N4 120.1(6) . . ?
C2 C8 H8 120.4 . . ?
C7 C8 C2 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
O10 C9 N4 119.3(7) . . ?
O10 C9 C10 124.4(8) . . ?
N4 C9 C10 116.2(7) . . ?
C11 C10 C9 120.5(7) . . ?
C14 C10 C9 119.2(8) . . ?
C14 C10 C11 120.2(7) . . ?
C11 C11 C10 118.8(9) 7_565 . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 C11 120.5(9) . 7_565 ?
C11 C12 C13 121.0(7) . . ?
C15 C12 C11 119.7(7) . . ?
C15 C12 C13 119.3(8) . . ?
O11 C13 N4 120.9(7) . . ?
O11 C13 C12 122.6(8) . . ?
N4 C13 C12 116.4(7) . . ?
C10 C14 H14 119.7 . . ?
C10 C14 C15 120.7(9) . 7_565 ?
C15 C14 H14 119.7 7_565 . ?
C12 C15 H15 120.0 . . ?
C14 C15 C12 120.1(9) 7_565 . ?
C14 C15 H15 120.0 7_565 . ?
O6 C16 N3 121.2(9) . . ?
O6 C16 C17 121.2(10) . . ?
N3 C16 C17 117.7(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N2 114(3) . . ?
O7 C20 C21 136(2) . . ?
N2 C20 C21 109(2) . . ?
O7 C20A N2A 121(3) . . ?
O7 C20A C23 138(3) . . ?
N2A C20A C23 100(3) . . ?
N2A C21 H21D 109.8 . . ?
N2A C21 H21E 109.8 . . ?
N2A C21 H21F 108.8 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 112.1 . . ?
C20 C21 H21C 107.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
N2 C22 H22A 110.7 . . ?
N2 C22 H22B 111.1 . . ?
N2 C22 H22C 106.6 . . ?
N2A C22 H22D 112.5 . . ?
N2A C22 H22E 110.0 . . ?
N2A C22 H22F 105.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N2 C23 H23A 107.0 . . ?
N2 C23 H23B 106.9 . . ?
N2 C23 H23C 114.5 . . ?
C20A C23 H23D 104.8 . . ?
C20A C23 H23E 109.9 . . ?
C20A C23 H23F 113.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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
Nd1 O1 C1 O2 -12.0(12) . . . . ?
Nd1 O1 C1 C2 167.5(5) . . . . ?
Nd1 O2 C1 O1 -22.4(12) 5_566 . . . ?
Nd1 O2 C1 C2 158.1(5) 5_566 . . . ?
Nd1 O3 N1 O4 5.6(10) . . . . ?
Nd1 O3 N1 O5 -175.4(10) . . . . ?
Nd1 O4 N1 O3 -5.7(10) . . . . ?
Nd1 O4 N1 O5 175.4(10) . . . . ?
Nd1 O6 C16 N3 -103.4(12) . . . . ?
Nd1 O6 C16 C17 77.1(14) . . . . ?
Nd1 O7 C20 N2 126(2) . . . . ?
Nd1 O7 C20 C21 -46(4) . . . . ?
Nd1 O7 C20A N2A -115(4) . . . . ?
Nd1 O7 C20A C23 51(6) . . . . ?
Nd1 O8 C5 Nd1 -112.5(8) 8_565 . . 4 ?
Nd1 O8 C5 O9 9.2(7) 4 . . . ?
Nd1 O8 C5 O9 -103.4(10) 8_565 . . . ?
Nd1 O8 C5 C4 -169.0(5) 4 . . . ?
Nd1 O8 C5 C4 78.4(10) 8_565 . . . ?
Nd1 O9 C5 O8 -9.6(7) 4 . . . ?
Nd1 O9 C5 C4 168.6(5) 4 . . . ?
O1 C1 C2 C3 -174.0(7) . . . . ?
O1 C1 C2 C8 4.4(10) . . . . ?
O2 C1 C2 C3 5.5(10) . . . . ?
O2 C1 C2 C8 -176.1(7) . . . . ?
O10 C9 C10 C11 -177.8(10) . . . . ?
O10 C9 C10 C14 1.2(17) . . . . ?
N4 C7 C8 C2 -179.4(7) . . . . ?
N4 C9 C10 C11 -0.6(13) . . . . ?
N4 C9 C10 C14 178.4(10) . . . . ?
C1 C2 C3 C4 179.1(6) . . . . ?
C1 C2 C8 C7 -179.9(7) . . . . ?
C2 C3 C4 C5 -178.2(6) . . . . ?
C2 C3 C4 C6 0.0(10) . . . . ?
C3 C2 C8 C7 -1.5(11) . . . . ?
C3 C4 C5 Nd1 80(2) . . . 4 ?
C3 C4 C5 O8 -172.3(6) . . . . ?
C3 C4 C5 O9 9.4(10) . . . . ?
C3 C4 C6 C7 0.1(11) . . . . ?
C4 C6 C7 N4 -180.0(7) . . . . ?
C4 C6 C7 C8 -1.0(11) . . . . ?
C5 C4 C6 C7 178.3(7) . . . . ?
C6 C4 C5 Nd1 -98(2) . . . 4 ?
C6 C4 C5 O8 9.5(10) . . . . ?
C6 C4 C5 O9 -168.7(7) . . . . ?
C6 C7 C8 C2 1.6(11) . . . . ?
C7 N4 C9 O10 1.1(13) . . . . ?
C7 N4 C9 C10 -176.2(7) . . . . ?
C7 N4 C13 O11 -5.8(13) . . . . ?
C7 N4 C13 C12 176.3(7) . . . . ?
C8 C2 C3 C4 0.7(10) . . . . ?
C9 N4 C7 C6 65.5(10) . . . . ?
C9 N4 C7 C8 -113.5(9) . . . . ?
C9 N4 C13 O11 175.0(9) . . . . ?
C9 N4 C13 C12 -3.0(12) . . . . ?
C9 C10 C11 C11 179.9(9) . . . 7_565 ?
C9 C10 C11 C12 -1.8(14) . . . . ?
C9 C10 C14 C15 179.9(13) . . . 7_565 ?
C10 C11 C12 C13 1.9(13) . . . . ?
C10 C11 C12 C15 179.2(11) . . . . ?
C11 C10 C14 C15 -1(2) . . . 7_565 ?
C11 C11 C12 C13 -179.9(9) 7_565 . . . ?
C11 C11 C12 C15 -2.5(16) 7_565 . . . ?
C11 C12 C13 O11 -177.5(9) . . . . ?
C11 C12 C13 N4 0.4(13) . . . . ?
C11 C12 C15 C14 3(2) . . . 7_565 ?
C13 N4 C7 C6 -113.8(8) . . . . ?
C13 N4 C7 C8 67.2(10) . . . . ?
C13 N4 C9 O10 -179.6(9) . . . . ?
C13 N4 C9 C10 3.0(13) . . . . ?
C13 C12 C15 C14 -180.0(12) . . . 7_565 ?
C14 C10 C11 C11 1.0(16) . . . 7_565 ?
C14 C10 C11 C12 179.3(10) . . . . ?
C15 C12 C13 O11 5.1(16) . . . . ?
C15 C12 C13 N4 -177.0(10) . . . . ?
C18 N3 C16 O6 -0.2(15) . . . . ?
C18 N3 C16 C17 179.3(10) . . . . ?
C19 N3 C16 O6 -178.6(9) . . . . ?
C19 N3 C16 C17 0.9(15) . . . . ?
C21 N2A C20A O7 -13(4) . . . . ?
C21 N2A C20A C23 177(2) . . . . ?
C22 N2 C20 O7 175(2) . . . . ?
C22 N2 C20 C21 -11(4) . . . . ?
C22 N2A C20A O7 -177(3) . . . . ?
C22 N2A C20A C23 12(4) . . . . ?
C23 N2 C20 O7 13(4) . . . . ?
C23 N2 C20 C21 -173(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.518 0.250 0.250 756 194 ' '
2 0.547 -0.250 0.750 756 194 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.103
_oxdiff_exptl_absorpt_empirical_full_min 0.471
####################################################################### 
# 
# 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-Sm
_database_code_depnum_ccdc_archive 'CCDC 1936187'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H67 N9 O47 Sm4'
_chemical_formula_sum            'C102 H67 N9 O47 Sm4'
_chemical_formula_weight         2772.04
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9510(5)
_cell_length_b                   14.9310(9)
_cell_length_c                   19.1539(12)
_cell_angle_alpha                74.153(5)
_cell_angle_beta                 79.198(5)
_cell_angle_gamma                80.098(5)
_cell_volume                     2935.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    278.76(10)
_cell_measurement_theta_max      70.3020
_cell_measurement_theta_min      4.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21559
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.438
_diffrn_reflns_theta_min         4.144
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      278.76(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  22.00   1.00    1.50    --    0.00 -59.00  93.00   91
  2  ω    -69.00  22.00   1.00    1.50    --    0.00 -57.00  60.00   91
  3  ω    -22.00  69.00   1.00    1.50    --    0.00  57.00-150.00   91
  4  ω    -15.00  76.00   1.00    5.00    --   54.00 -57.00 150.00   91
  5  ω      1.00  98.00   1.00    5.00    --   54.00 -99.00-180.00   97
  6  ω     35.00 111.00   1.00    5.00    --   54.00-125.00 -30.00   76
  7  ω      6.00  72.00   1.00    5.00    --   54.00 -57.00  30.00   66
  8  ω    -19.00  99.00   1.00    5.00    --   54.00 -19.00-150.00  118
  9  ω     29.00 124.00   1.00    5.00    --   54.00  77.00   0.00   95
 10  ω     66.00 104.00   1.00    5.00    --   54.00  77.00  90.00   38
 11  ω     46.00 115.00   1.00    7.00    --  108.00-111.00-150.00   69
 12  ω     42.00 100.00   1.00    7.00    --  108.00-111.00  60.00   58
 13  ω     81.00 167.00   1.00    7.00    --  108.00  38.00 120.00   86
 14  ω     57.00  84.00   1.00    7.00    --  108.00-111.00-180.00   27
 15  ω     46.00 143.00   1.00    7.00    --  108.00 -25.00  60.00   97
 16  ω     81.00 148.00   1.00    7.00    --  108.00 178.00  60.00   67
 17  ω     90.00 115.00   1.00    7.00    --  108.00-111.00 -30.00   25
 18  ω     43.00  70.00   1.00    7.00    --  108.00-111.00 -30.00   27
 19  ω    104.00 172.00   1.00    7.00    --  108.00 111.00 120.00   68
 20  ω     82.00 118.00   1.00    7.00    --  108.00 178.00 -60.00   36
 21  ω    101.00 142.00   1.00    7.00    --  108.00 111.00  60.00   41
 22  ω    101.00 178.00   1.00    7.00    --  108.00 111.00  30.00   77
 23  ω    100.00 172.00   1.00    7.00    --  108.00 111.00   0.00   72
 24  ω     41.00 127.00   1.00    7.00    --  108.00 -25.00 -60.00   86
 25  ω     87.00 115.00   1.00    7.00    --  108.00-111.00  90.00   28
 26  ω     41.00 128.00   1.00    7.00    --  108.00 -64.00  30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0460983000
_diffrn_orient_matrix_UB_12      -0.0856993000
_diffrn_orient_matrix_UB_13      0.0590645000
_diffrn_orient_matrix_UB_21      0.1319651000
_diffrn_orient_matrix_UB_22      0.0308146000
_diffrn_orient_matrix_UB_23      -0.0185434000
_diffrn_orient_matrix_UB_31      -0.0362138000
_diffrn_orient_matrix_UB_32      0.0583164000
_diffrn_orient_matrix_UB_33      0.0575755000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8894
_reflns_number_total             10975
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         10975
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.042
_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)+(0.0897P)²+10.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1736
_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,H) groups
2. Restrained distances
 C51-N6
 2.4 with sigma of 0.02
 C52-N6 = N6-C53
 1.4 with sigma of 0.02
 C50-C52 = C52-C53
 2.4 with sigma of 0.02
 N6-C50
 1.4 with sigma of 0.02
 C46-N4 = N4-C49
 1.4 with sigma of 0.02
 C48-C47
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Sm2, O20, N4, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, N6, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22, N7, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) N4(0.5) N6(0.5) N7(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5) C49(0.5) H49A(0.5)
 H49B(0.5) H49C(0.5) C50(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5)
 H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) O26(0.5) H26A(0.5) H26B(0.5) O1A(0.5)
6.a Riding coordinates:
 O19(H19A,H19B), O21(H21A,H21B), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 O26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19), C22(H22),
 C28(H28), C31(H31), C36(H36), C38(H38), C41(H41), C42(H42), C43(H43)
6.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_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
Sm1 Sm 0.27984(3) 0.31237(3) 0.22777(2) 0.04094(13) Uani 1 1 d . . . . .
Sm2 Sm 0.11942(4) 0.73179(4) 0.54687(2) 0.05457(17) Uani 1 1 d . U . . .
O1 O 0.0839(12) 0.7401(9) 0.6690(6) 0.039(3) Uani 0.5 1 d . U P A 1
O2 O 0.1020(7) 0.6730(6) 0.4464(3) 0.079(2) Uani 1 1 d . . . . .
O3 O 0.2157(6) 0.4386(4) 0.2946(3) 0.0595(15) Uani 1 1 d . . . . .
O4 O 0.3081(7) 0.4811(5) 0.1821(3) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.0517(7) 0.8755(5) 0.9457(3) 0.075(2) Uani 1 1 d . . . . .
O6 O -0.2627(7) 0.9108(5) 1.2953(3) 0.081(2) Uani 1 1 d . . . . .
O7 O 0.2532(8) 0.7978(6) 0.0577(4) 0.091(3) Uani 1 1 d . . . . .
O8 O -0.1921(9) 0.5962(5) 1.3779(3) 0.098(3) Uani 1 1 d . . . . .
O9 O 0.1070(9) 0.5588(5) 1.0260(4) 0.103(3) Uani 1 1 d . . . . .
O10 O 0.4754(9) 0.8472(6) 0.2186(4) 0.095(3) Uani 1 1 d . . . . .
O11 O 0.0858(8) 0.8190(7) 0.3933(6) 0.117(4) Uani 1 1 d . . . . .
O12 O -0.2584(5) 0.7698(4) 1.6487(3) 0.0494(13) Uani 1 1 d . . . . .
O13 O -0.0643(5) 0.6713(5) 0.7601(3) 0.0579(15) Uani 1 1 d . . . . .
O14 O -0.6794(5) 0.7483(5) 1.4652(3) 0.0589(16) Uani 1 1 d . . . . .
O15 O 0.5101(5) 0.6938(6) 0.7438(3) 0.070(2) Uani 1 1 d . . . . .
O16 O -0.0959(5) 0.7916(7) 1.5608(4) 0.094(3) Uani 1 1 d . . . . .
O17 O 0.5196(5) 0.7142(6) 0.8509(3) 0.077(2) Uani 1 1 d . . . . .
O18 O -0.6775(5) 0.7659(5) 1.5743(3) 0.0630(17) Uani 1 1 d . . . . .
O19 O -0.0044(7) 0.5946(6) 0.5956(4) 0.091(2) Uani 1 1 d . . . . .
H19A H -0.038775 0.587606 0.561437 0.137 Uiso 1 1 d R . . . .
H19B H -0.065425 0.607066 0.627567 0.137 Uiso 1 1 d R . . . .
O20 O 0.2555(7) 0.5871(6) 0.5847(6) 0.108(3) Uani 1 1 d . U . . .
O21 O 0.1068(12) 0.9044(8) 0.5224(7) 0.146(4) Uani 1 1 d . . . . .
H21A H 0.153941 0.918147 0.547446 0.219 Uiso 1 1 d R . . . .
H21B H 0.033301 0.926467 0.538516 0.219 Uiso 1 1 d R . . . .
O22 O 0.2679(9) 0.1607(6) 0.2179(4) 0.098(3) Uani 1 1 d . U . . .
O23 O 0.2389(7) 0.3557(6) 0.1008(4) 0.085(2) Uani 1 1 d . U . . .
N1 N 0.0731(6) 0.7182(5) 0.9858(3) 0.0427(14) Uani 1 1 d . . . . .
N2 N -0.2297(6) 0.7527(5) 1.3355(3) 0.0442(15) Uani 1 1 d . . . . .
N3 N 0.3565(7) 0.8264(5) 0.1399(4) 0.0593(19) Uani 1 1 d . . . . .
N4 N 0.458(2) 0.517(2) 0.5981(15) 0.137(10) Uani 0.5 1 d D U P B -1
N6 N 0.306(3) 0.3073(18) -0.0094(14) 0.157(8) Uani 0.5 1 d D U P C 1
N7 N 0.341(2) 0.0362(14) 0.3043(12) 0.093(5) Uani 0.5 1 d . U P D 1
C1 C 0.2612(7) 0.7140(6) 0.8950(4) 0.0457(18) Uani 1 1 d . . . . .
H1 H 0.308637 0.717685 0.929409 0.055 Uiso 1 1 calc R . . . .
C2 C -0.2072(7) 0.7754(7) 1.5835(4) 0.052(2) Uani 1 1 d . . . . .
C3 C -0.0440(7) 0.7312(5) 1.1262(4) 0.0408(16) Uani 1 1 d . . . . .
C4 C -0.2938(7) 0.7587(6) 1.4087(3) 0.0423(17) Uani 1 1 d . . . . .
C5 C -0.2253(7) 0.7654(6) 1.4588(4) 0.0475(18) Uani 1 1 d . . . . .
H5 H -0.139585 0.768192 1.446153 0.057 Uiso 1 1 calc R . . . .
C6 C 0.1339(7) 0.7113(6) 0.9133(4) 0.0439(17) Uani 1 1 d . . . . .
C7 C 0.1155(9) 0.7371(8) 0.3905(6) 0.070(3) Uani 1 1 d . . . . .
C8 C -0.2846(7) 0.7681(6) 1.5295(4) 0.0431(17) Uani 1 1 d . . . . .
C9 C 0.3178(6) 0.7111(6) 0.8238(4) 0.0454(18) Uani 1 1 d . . . . .
C10 C -0.4207(7) 0.7559(6) 1.4246(4) 0.0438(17) Uani 1 1 d . . . . .
H10 H -0.465749 0.752051 1.389125 0.053 Uiso 1 1 calc R . . . .
C11 C -0.4119(7) 0.7640(5) 1.5473(4) 0.0418(16) Uani 1 1 d . . . . .
H11 H -0.451353 0.764842 1.594619 0.050 Uiso 1 1 calc R . . . .
C12 C 0.2486(7) 0.5985(6) 0.2480(4) 0.0474(18) Uani 1 1 d . . . . .
C13 C -0.1055(7) 0.7395(5) 1.1962(4) 0.0416(16) Uani 1 1 d . . . . .
C14 C 0.0428(7) 0.6975(7) 0.7376(4) 0.052(2) Uani 1 1 d . . . . .
C15 C -0.4815(7) 0.7589(6) 1.4957(4) 0.0410(16) Uani 1 1 d . . . . .
C16 C 0.3031(8) 0.6667(6) 0.1914(4) 0.0512(19) Uani 1 1 d . . . . .
H16 H 0.344913 0.651474 0.148430 0.061 Uiso 1 1 calc R . . . .
C17 C 0.2475(7) 0.7085(6) 0.7724(4) 0.0480(19) Uani 1 1 d . . . . .
H17 H 0.285633 0.709466 0.724623 0.058 Uiso 1 1 calc R . . . .
C18 C -0.0277(8) 0.8140(6) 1.0710(4) 0.0479(19) Uani 1 1 d . . . . .
C19 C 0.1857(7) 0.6230(6) 0.3122(4) 0.0473(18) Uani 1 1 d . . . . .
H19 H 0.149683 0.577738 0.350580 0.057 Uiso 1 1 calc R . . . .
C20 C -0.1495(8) 0.8278(6) 1.2099(4) 0.0479(18) Uani 1 1 d . . . . .
C21 C -0.2175(8) 0.8355(6) 1.2815(4) 0.0496(19) Uani 1 1 d . . . . .
C22 C 0.0640(7) 0.7043(6) 0.8635(4) 0.0446(17) Uani 1 1 d . . . . .
H22 H -0.021047 0.699275 0.877597 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4719(8) 0.9639(6) 0.0286(4) 0.0520(19) Uani 1 1 d . . . . .
C24 C 0.0347(8) 0.8075(6) 0.9960(4) 0.052(2) Uani 1 1 d . . . . .
C25 C 0.0004(7) 0.6423(6) 1.1137(4) 0.0456(18) Uani 1 1 d . . . . .
C26 C 0.3256(9) 0.8427(7) 0.0694(5) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.2956(8) 0.7554(6) 0.1988(4) 0.0515(19) Uani 1 1 d . . . . .
C28 C -0.0763(9) 0.5684(6) 1.2393(4) 0.057(2) Uani 1 1 d . . . . .
H28 H -0.085718 0.514041 1.276619 0.068 Uiso 1 1 calc R . . . .
C29 C 0.1189(7) 0.7045(6) 0.7917(4) 0.0469(18) Uani 1 1 d . . . . .
C30 C 0.2587(7) 0.5001(6) 0.2420(4) 0.0482(18) Uani 1 1 d . . . . .
C31 C -0.0171(9) 0.5630(6) 1.1690(4) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.010939 0.504379 1.159606 0.067 Uiso 1 1 calc R . . . .
C32 C 0.5011(9) 0.9449(6) 0.0993(5) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.1768(8) 0.7140(6) 0.3189(4) 0.0495(19) Uani 1 1 d . . . . .
C34 C -0.1208(7) 0.6560(6) 1.2529(4) 0.0481(18) Uani 1 1 d . . . . .
C35 C 0.3872(8) 0.9165(6) 0.0122(5) 0.057(2) Uani 1 1 d . . . . .
C36 C -0.1294(10) 0.9070(7) 1.1542(5) 0.066(3) Uani 1 1 d . . . . .
H36 H -0.155437 0.965988 1.163106 0.079 Uiso 1 1 calc R . . . .
C37 C 0.0639(8) 0.6344(7) 1.0397(4) 0.056(2) Uani 1 1 d . . . . .
C38 C 0.2287(8) 0.7818(6) 0.2608(5) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.218853 0.844006 0.263318 0.067 Uiso 1 1 calc R . . . .
C39 C 0.4474(10) 0.8717(7) 0.1579(5) 0.063(2) Uani 1 1 d . . . . .
C40 C -0.1823(8) 0.6637(6) 1.3264(4) 0.054(2) Uani 1 1 d . . . . .
C41 C 0.3616(11) 0.9335(8) -0.0602(5) 0.077(3) Uani 1 1 d . . . . .
H41 H 0.310034 0.897691 -0.071536 0.092 Uiso 1 1 calc R . . . .
C42 C -0.0705(10) 0.8996(6) 1.0844(4) 0.066(3) Uani 1 1 d . . . . .
H42 H -0.060334 0.953610 1.046854 0.079 Uiso 1 1 calc R . . . .
C43 C 0.5837(10) 0.9935(7) 0.1152(5) 0.073(3) Uani 1 1 d . . . . .
H43 H 0.603945 0.978454 0.162423 0.088 Uiso 1 1 calc R . . . .
C44 C 0.4573(7) 0.7088(7) 0.8045(4) 0.050(2) Uani 1 1 d . . . . .
C45 C -0.6212(7) 0.7573(6) 1.5134(4) 0.0468(18) Uani 1 1 d . . . . .
C46 C 0.446(2) 0.5458(15) 0.6661(12) 0.090(7) Uani 0.5 1 d D U P B -1
H46A H 0.520789 0.521309 0.688320 0.135 Uiso 0.5 1 calc GR . P B -1
H46B H 0.375176 0.521983 0.699134 0.135 Uiso 0.5 1 calc GR . P B -1
H46C H 0.435150 0.613049 0.655638 0.135 Uiso 0.5 1 calc GR . P B -1
C47 C 0.394(5) 0.523(3) 0.4711(17) 0.128(13) Uani 0.5 1 d D U P B -1
H47A H 0.474803 0.487114 0.463992 0.191 Uiso 0.5 1 calc GR . P B -1
H47B H 0.391508 0.581802 0.434934 0.191 Uiso 0.5 1 calc GR . P B -1
H47C H 0.330718 0.488459 0.466077 0.191 Uiso 0.5 1 calc GR . P B -1
C48 C 0.369(3) 0.540(2) 0.5476(15) 0.104(6) Uani 0.5 1 d D U P B -1
C49 C 0.577(3) 0.470(4) 0.571(3) 0.145(15) Uani 0.5 1 d D U P B -1
H49A H 0.600868 0.499648 0.519841 0.218 Uiso 0.5 1 calc GR . P B -1
H49B H 0.569876 0.405190 0.575876 0.218 Uiso 0.5 1 calc GR . P B -1
H49C H 0.640257 0.473702 0.598221 0.218 Uiso 0.5 1 calc GR . P B -1
C50 C 0.291(3) 0.3702(16) 0.0374(13) 0.099(6) Uani 0.5 1 d D U P C 1
C51 C 0.350(4) 0.456(2) -0.002(2) 0.176(12) Uani 0.5 1 d D U P C 1
H51A H 0.311718 0.483344 -0.046086 0.263 Uiso 0.5 1 d R . P C 1
H51B H 0.439438 0.440354 -0.015636 0.263 Uiso 0.5 1 d R . P C 1
H51C H 0.336198 0.500904 0.027614 0.263 Uiso 0.5 1 d R . P C 1
C52 C 0.287(4) 0.2144(17) 0.0315(17) 0.164(11) Uani 0.5 1 d D U P C 1
H52A H 0.340591 0.193912 0.068823 0.246 Uiso 0.5 1 calc GR . P C 1
H52B H 0.307076 0.173086 -0.000777 0.246 Uiso 0.5 1 calc GR . P C 1
H52C H 0.201279 0.213587 0.053970 0.246 Uiso 0.5 1 calc GR . P C 1
C53 C 0.352(4) 0.320(3) -0.0846(15) 0.173(12) Uani 0.5 1 d D U P C 1
H53A H 0.319489 0.275974 -0.102886 0.260 Uiso 0.5 1 d R . P C 1
H53B H 0.442909 0.309284 -0.092566 0.260 Uiso 0.5 1 d R . P C 1
H53C H 0.323569 0.382454 -0.110016 0.260 Uiso 0.5 1 d R . P C 1
C54 C 0.468(3) 0.0585(19) 0.2843(17) 0.103(7) Uani 0.5 1 d . U P D 1
H54A H 0.473433 0.114345 0.298626 0.155 Uiso 0.5 1 calc GR . P D 1
H54B H 0.491988 0.068541 0.232213 0.155 Uiso 0.5 1 calc GR . P D 1
H54C H 0.523455 0.007379 0.308869 0.155 Uiso 0.5 1 calc GR . P D 1
C55 C 0.253(3) 0.0872(17) 0.2714(14) 0.085(5) Uani 0.5 1 d . U P D 1
C56 C 0.111(3) 0.0658(17) 0.2956(18) 0.111(8) Uani 0.5 1 d . U P D 1
H56A H 0.063227 0.113525 0.317837 0.166 Uiso 0.5 1 calc GR . P D 1
H56B H 0.109087 0.005717 0.330238 0.166 Uiso 0.5 1 calc GR . P D 1
H56C H 0.076818 0.065071 0.253271 0.166 Uiso 0.5 1 calc GR . P D 1
C57 C 0.328(3) -0.0406(19) 0.3705(17) 0.119(10) Uani 0.5 1 d . U P D 1
H57A H 0.287320 -0.087468 0.361656 0.179 Uiso 0.5 1 calc GR . P D 1
H57B H 0.279182 -0.016756 0.410149 0.179 Uiso 0.5 1 calc GR . P D 1
H57C H 0.409718 -0.067864 0.383087 0.179 Uiso 0.5 1 calc GR . P D 1
O26 O 0.137(2) 0.4667(13) 0.4786(10) 0.125(7) Uani 0.5 1 d . U P . .
H26A H 0.084966 0.430549 0.480292 0.188 Uiso 0.5 1 d R . P . .
H26B H 0.100756 0.519259 0.485602 0.188 Uiso 0.5 1 d R . P . .
O1A O 0.0965(13) 0.6901(11) 0.6770(7) 0.051(3) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.492(6) . ?
Sm1 O4 2.485(7) . ?
Sm1 O12 2.338(5) 2_567 ?
Sm1 O13 2.305(5) 2_566 ?
Sm1 O15 2.443(5) 2_666 ?
Sm1 O17 2.457(5) 2_666 ?
Sm1 O22 2.351(8) . ?
Sm1 O23 2.446(7) . ?
Sm2 O1 2.333(11) . ?
Sm2 O2 2.372(6) . ?
Sm2 O11 2.938(12) . ?
Sm2 O14 2.459(5) 1_654 ?
Sm2 O16 2.366(6) 1_554 ?
Sm2 O18 2.540(6) 1_654 ?
Sm2 O19 2.519(7) . ?
Sm2 O20 2.419(8) . ?
Sm2 O21 2.475(11) . ?
Sm2 O1A 2.374(14) . ?
O1 C14 1.325(14) . ?
O2 C7 1.230(13) . ?
O3 C30 1.243(9) . ?
O4 C30 1.257(9) . ?
O5 C24 1.208(10) . ?
O6 C21 1.226(10) . ?
O7 C26 1.207(10) . ?
O8 C40 1.206(10) . ?
O9 C37 1.224(11) . ?
O10 C39 1.200(11) . ?
O11 C7 1.223(13) . ?
O12 C2 1.255(9) . ?
O13 C14 1.261(9) . ?
O14 C45 1.263(9) . ?
O15 C44 1.259(9) . ?
O16 C2 1.257(10) . ?
O17 C44 1.245(9) . ?
O18 C45 1.242(9) . ?
O19 H19A 0.8505 . ?
O19 H19B 0.8500 . ?
O20 C48 1.47(3) . ?
O21 H21A 0.8499 . ?
O21 H21B 0.8497 . ?
O22 C55 1.29(2) . ?
O23 C50 1.22(2) . ?
N1 C6 1.446(8) . ?
N1 C24 1.383(11) . ?
N1 C37 1.393(11) . ?
N2 C4 1.464(8) . ?
N2 C21 1.387(10) . ?
N2 C40 1.387(10) . ?
N3 C26 1.401(11) . ?
N3 C27 1.465(10) . ?
N3 C39 1.434(11) . ?
N4 C46 1.458(18) . ?
N4 C48 1.44(4) . ?
N4 C49 1.446(18) . ?
N6 C50 1.438(17) . ?
N6 C52 1.423(17) . ?
N6 C53 1.407(18) . ?
N7 C54 1.44(3) . ?
N7 C55 1.28(3) . ?
N7 C57 1.46(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.377(10) . ?
C1 C9 1.397(9) . ?
C2 C8 1.491(11) . ?
C3 C13 1.412(9) . ?
C3 C18 1.402(11) . ?
C3 C25 1.401(11) . ?
C4 C5 1.357(10) . ?
C4 C10 1.372(10) . ?
C5 H5 0.9300 . ?
C5 C8 1.395(9) . ?
C6 C22 1.366(10) . ?
C7 C33 1.511(11) . ?
C8 C11 1.380(10) . ?
C9 C17 1.371(10) . ?
C9 C44 1.499(9) . ?
C10 H10 0.9300 . ?
C10 C15 1.409(9) . ?
C11 H11 0.9300 . ?
C11 C15 1.381(10) . ?
C12 C16 1.390(11) . ?
C12 C19 1.400(10) . ?
C12 C30 1.488(11) . ?
C13 C20 1.401(11) . ?
C13 C34 1.423(11) . ?
C14 C29 1.479(10) . ?
C14 O1A 1.224(15) . ?
C15 C45 1.507(10) . ?
C16 H16 0.9300 . ?
C16 C27 1.357(12) . ?
C17 H17 0.9300 . ?
C17 C29 1.395(10) . ?
C18 C24 1.491(9) . ?
C18 C42 1.360(12) . ?
C19 H19 0.9300 . ?
C19 C33 1.386(11) . ?
C20 C21 1.456(9) . ?
C20 C36 1.377(12) . ?
C22 H22 0.9300 . ?
C22 C29 1.393(9) . ?
C23 C23 1.439(15) 2_675 ?
C23 C32 1.392(12) . ?
C23 C35 1.384(11) . ?
C25 C31 1.371(11) . ?
C25 C37 1.484(9) . ?
C26 C35 1.480(11) . ?
C27 C38 1.390(11) . ?
C28 H28 0.9300 . ?
C28 C31 1.398(10) . ?
C28 C34 1.390(12) . ?
C31 H31 0.9300 . ?
C32 C39 1.450(11) . ?
C32 C43 1.374(13) . ?
C33 C38 1.391(11) . ?
C34 C40 1.468(9) . ?
C35 C41 1.412(12) . ?
C36 H36 0.9300 . ?
C36 C42 1.395(11) . ?
C38 H38 0.9300 . ?
C41 H41 0.9300 . ?
C41 C43 1.422(12) 2_675 ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.525(19) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.49(3) . ?
C51 H51A 0.9648 . ?
C51 H51B 0.9668 . ?
C51 H51C 0.9671 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9663 . ?
C53 H53B 0.9675 . ?
C53 H53C 0.9576 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.59(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O26 H26A 0.8414 . ?
O26 H26B 0.8501 . ?

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
O4 Sm1 O3 51.80(18) . . ?
O12 Sm1 O3 76.34(19) 2_567 . ?
O12 Sm1 O4 124.7(2) 2_567 . ?
O12 Sm1 O15 78.53(19) 2_567 2_666 ?
O12 Sm1 O17 118.7(2) 2_567 2_666 ?
O12 Sm1 O22 79.2(2) 2_567 . ?
O12 Sm1 O23 156.2(2) 2_567 . ?
O13 Sm1 O3 77.7(2) 2_566 . ?
O13 Sm1 O4 98.3(2) 2_566 . ?
O13 Sm1 O12 86.66(19) 2_566 2_567 ?
O13 Sm1 O15 160.36(19) 2_566 2_666 ?
O13 Sm1 O17 146.80(19) 2_566 2_666 ?
O13 Sm1 O22 84.2(3) 2_566 . ?
O13 Sm1 O23 76.6(2) 2_566 . ?
O15 Sm1 O3 86.3(2) 2_666 . ?
O15 Sm1 O4 80.1(3) 2_666 . ?
O15 Sm1 O17 52.82(18) 2_666 2_666 ?
O15 Sm1 O23 121.1(2) 2_666 . ?
O17 Sm1 O3 126.6(2) 2_666 . ?
O17 Sm1 O4 84.9(2) 2_666 . ?
O22 Sm1 O3 150.2(2) . . ?
O22 Sm1 O4 156.0(2) . . ?
O22 Sm1 O15 105.3(3) . 2_666 ?
O22 Sm1 O17 80.4(3) . 2_666 ?
O22 Sm1 O23 82.4(3) . . ?
O23 Sm1 O3 115.4(3) . . ?
O23 Sm1 O4 75.1(3) . . ?
O23 Sm1 O17 72.3(2) . 2_666 ?
O1 Sm2 O2 155.9(4) . . ?
O1 Sm2 O11 149.2(4) . . ?
O1 Sm2 O14 124.8(3) . 1_654 ?
O1 Sm2 O16 78.8(4) . 1_554 ?
O1 Sm2 O18 73.1(3) . 1_654 ?
O1 Sm2 O19 83.9(4) . . ?
O1 Sm2 O20 87.3(4) . . ?
O1 Sm2 O21 83.0(4) . . ?
O2 Sm2 O11 45.8(3) . . ?
O2 Sm2 O14 74.7(2) . 1_654 ?
O2 Sm2 O18 124.9(2) . 1_654 ?
O2 Sm2 O19 72.0(2) . . ?
O2 Sm2 O20 85.4(3) . . ?
O2 Sm2 O21 116.0(4) . . ?
O2 Sm2 O1A 141.6(4) . . ?
O14 Sm2 O11 67.8(2) 1_654 . ?
O14 Sm2 O18 51.69(17) 1_654 1_654 ?
O14 Sm2 O19 131.0(2) 1_654 . ?
O14 Sm2 O21 82.9(3) 1_654 . ?
O16 Sm2 O2 92.2(2) 1_554 . ?
O16 Sm2 O11 79.1(2) 1_554 . ?
O16 Sm2 O14 144.1(3) 1_554 1_654 ?
O16 Sm2 O18 138.0(2) 1_554 1_654 ?
O16 Sm2 O19 72.0(3) 1_554 . ?
O16 Sm2 O20 139.8(3) 1_554 . ?
O16 Sm2 O21 73.0(4) 1_554 . ?
O16 Sm2 O1A 86.3(4) 1_554 . ?
O18 Sm2 O11 111.4(2) 1_654 . ?
O19 Sm2 O11 109.1(2) . . ?
O19 Sm2 O18 133.2(2) . 1_654 ?
O20 Sm2 O11 123.3(3) . . ?
O20 Sm2 O14 73.4(3) . 1_654 ?
O20 Sm2 O18 69.6(3) . 1_654 ?
O20 Sm2 O19 69.1(3) . . ?
O20 Sm2 O21 142.7(4) . . ?
O21 Sm2 O11 70.2(3) . . ?
O21 Sm2 O18 73.1(3) . 1_654 ?
O21 Sm2 O19 144.4(3) . . ?
O1A Sm2 O11 164.3(4) . . ?
O1A Sm2 O19 71.0(4) . . ?
O1A Sm2 O20 72.0(4) . . ?
O1A Sm2 O21 100.2(5) . . ?
C14 O1 Sm2 145.5(9) . . ?
C7 O2 Sm2 107.5(6) . . ?
C30 O3 Sm1 93.7(5) . . ?
C30 O4 Sm1 93.7(5) . . ?
C7 O11 Sm2 80.1(8) . . ?
C2 O12 Sm1 149.7(6) . 2_567 ?
C14 O13 Sm1 155.5(6) . 2_566 ?
C45 O14 Sm2 95.0(4) . 1_456 ?
C44 O15 Sm1 93.2(4) . 2_666 ?
C2 O16 Sm2 148.0(8) . 1_556 ?
C44 O17 Sm1 92.9(4) . 2_666 ?
C45 O18 Sm2 91.7(5) . 1_456 ?
Sm2 O19 H19A 109.4 . . ?
Sm2 O19 H19B 109.7 . . ?
H19A O19 H19B 104.5 . . ?
C48 O20 Sm2 133.5(12) . . ?
Sm2 O21 H21A 109.7 . . ?
Sm2 O21 H21B 109.1 . . ?
H21A O21 H21B 104.5 . . ?
C55 O22 Sm1 126.5(12) . . ?
C50 O23 Sm1 142.4(14) . . ?
C24 N1 C6 116.9(6) . . ?
C24 N1 C37 126.1(6) . . ?
C37 N1 C6 117.0(6) . . ?
C21 N2 C4 118.3(6) . . ?
C21 N2 C40 124.9(6) . . ?
C40 N2 C4 116.8(6) . . ?
C26 N3 C27 117.7(7) . . ?
C26 N3 C39 124.5(7) . . ?
C39 N3 C27 117.7(7) . . ?
C48 N4 C46 127(2) . . ?
C48 N4 C49 113(3) . . ?
C49 N4 C46 119(3) . . ?
C52 N6 C50 111.8(17) . . ?
C53 N6 C50 131(2) . . ?
C53 N6 C52 116.9(17) . . ?
C54 N7 C57 112(2) . . ?
C55 N7 C54 121(2) . . ?
C55 N7 C57 126(2) . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C9 118.8(7) . . ?
C9 C1 H1 120.6 . . ?
O12 C2 O16 123.3(8) . . ?
O12 C2 C8 118.3(7) . . ?
O16 C2 C8 118.3(7) . . ?
C18 C3 C13 118.0(7) . . ?
C25 C3 C13 120.0(7) . . ?
C25 C3 C18 122.0(6) . . ?
C5 C4 N2 118.9(6) . . ?
C5 C4 C10 122.3(6) . . ?
C10 C4 N2 118.8(6) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C8 119.5(7) . . ?
C8 C5 H5 120.3 . . ?
C1 C6 N1 119.5(6) . . ?
C22 C6 N1 119.6(6) . . ?
C22 C6 C1 120.9(6) . . ?
O2 C7 C33 119.2(9) . . ?
O11 C7 O2 120.6(9) . . ?
O11 C7 C33 120.1(11) . . ?
C5 C8 C2 118.4(7) . . ?
C11 C8 C2 122.1(6) . . ?
C11 C8 C5 119.5(7) . . ?
C1 C9 C44 119.2(7) . . ?
C17 C9 C1 120.6(6) . . ?
C17 C9 C44 120.1(6) . . ?
C4 C10 H10 120.7 . . ?
C4 C10 C15 118.7(7) . . ?
C15 C10 H10 120.7 . . ?
C8 C11 H11 119.6 . . ?
C8 C11 C15 120.8(6) . . ?
C15 C11 H11 119.6 . . ?
C16 C12 C19 118.9(7) . . ?
C16 C12 C30 121.2(7) . . ?
C19 C12 C30 119.9(7) . . ?
C3 C13 C34 118.5(7) . . ?
C20 C13 C3 120.8(7) . . ?
C20 C13 C34 120.8(6) . . ?
O1 C14 C29 113.9(8) . . ?
O13 C14 O1 125.1(9) . . ?
O13 C14 C29 119.1(6) . . ?
O1A C14 O13 119.1(10) . . ?
O1A C14 C29 118.4(9) . . ?
C10 C15 C45 119.1(7) . . ?
C11 C15 C10 119.3(6) . . ?
C11 C15 C45 121.6(6) . . ?
C12 C16 H16 119.9 . . ?
C27 C16 C12 120.2(7) . . ?
C27 C16 H16 119.9 . . ?
C9 C17 H17 119.9 . . ?
C9 C17 C29 120.2(6) . . ?
C29 C17 H17 119.9 . . ?
C3 C18 C24 119.3(7) . . ?
C42 C18 C3 121.0(6) . . ?
C42 C18 C24 119.7(7) . . ?
C12 C19 H19 119.7 . . ?
C33 C19 C12 120.6(7) . . ?
C33 C19 H19 119.7 . . ?
C13 C20 C21 120.3(7) . . ?
C36 C20 C13 118.9(7) . . ?
C36 C20 C21 120.7(7) . . ?
O6 C21 N2 119.7(7) . . ?
O6 C21 C20 123.0(8) . . ?
N2 C21 C20 117.3(7) . . ?
C6 C22 H22 119.7 . . ?
C6 C22 C29 120.6(6) . . ?
C29 C22 H22 119.7 . . ?
C32 C23 C23 119.6(9) . 2_675 ?
C35 C23 C23 118.9(10) . 2_675 ?
C35 C23 C32 121.4(7) . . ?
O5 C24 N1 120.3(7) . . ?
O5 C24 C18 123.2(8) . . ?
N1 C24 C18 116.6(7) . . ?
C3 C25 C37 119.6(7) . . ?
C31 C25 C3 120.3(6) . . ?
C31 C25 C37 120.1(7) . . ?
O7 C26 N3 120.6(8) . . ?
O7 C26 C35 123.6(8) . . ?
N3 C26 C35 115.8(7) . . ?
C16 C27 N3 120.1(7) . . ?
C16 C27 C38 121.4(7) . . ?
C38 C27 N3 118.5(8) . . ?
C31 C28 H28 120.3 . . ?
C34 C28 H28 120.3 . . ?
C34 C28 C31 119.3(8) . . ?
C17 C29 C14 120.7(6) . . ?
C22 C29 C14 120.6(6) . . ?
C22 C29 C17 118.7(7) . . ?
O3 C30 O4 120.9(8) . . ?
O3 C30 C12 120.4(7) . . ?
O4 C30 C12 118.7(7) . . ?
C25 C31 C28 121.2(8) . . ?
C25 C31 H31 119.4 . . ?
C28 C31 H31 119.4 . . ?
C23 C32 C39 121.0(8) . . ?
C43 C32 C23 121.0(8) . . ?
C43 C32 C39 118.0(8) . . ?
C19 C33 C7 119.5(8) . . ?
C19 C33 C38 119.5(7) . . ?
C38 C33 C7 121.0(8) . . ?
C13 C34 C40 119.0(7) . . ?
C28 C34 C13 120.6(7) . . ?
C28 C34 C40 120.4(7) . . ?
C23 C35 C26 120.9(8) . . ?
C23 C35 C41 121.2(8) . . ?
C41 C35 C26 117.8(8) . . ?
C20 C36 H36 119.6 . . ?
C20 C36 C42 120.7(8) . . ?
C42 C36 H36 119.6 . . ?
O9 C37 N1 121.1(7) . . ?
O9 C37 C25 122.5(8) . . ?
N1 C37 C25 116.4(7) . . ?
C27 C38 C33 119.2(8) . . ?
C27 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
O10 C39 N3 119.5(8) . . ?
O10 C39 C32 124.3(9) . . ?
N3 C39 C32 116.1(8) . . ?
O8 C40 N2 119.9(7) . . ?
O8 C40 C34 122.5(8) . . ?
N2 C40 C34 117.6(7) . . ?
C35 C41 H41 120.8 . . ?
C35 C41 C43 118.5(8) . 2_675 ?
C43 C41 H41 120.8 2_675 . ?
C18 C42 C36 120.5(8) . . ?
C18 C42 H42 119.8 . . ?
C36 C42 H42 119.8 . . ?
C32 C43 C41 120.6(9) . 2_675 ?
C32 C43 H43 119.7 . . ?
C41 C43 H43 119.7 2_675 . ?
O15 C44 Sm1 60.2(4) . 2_666 ?
O15 C44 C9 119.2(7) . . ?
O17 C44 Sm1 60.8(4) . 2_666 ?
O17 C44 O15 121.1(7) . . ?
O17 C44 C9 119.5(7) . . ?
C9 C44 Sm1 175.1(7) . 2_666 ?
O14 C45 Sm2 58.9(4) . 1_456 ?
O14 C45 C15 119.0(6) . . ?
O18 C45 Sm2 62.6(4) . 1_456 ?
O18 C45 O14 121.1(7) . . ?
O18 C45 C15 119.9(7) . . ?
C15 C45 Sm2 173.3(6) . 1_456 ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
O20 C48 C47 129(3) . . ?
N4 C48 O20 105(2) . . ?
N4 C48 C47 125(3) . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O23 C50 N6 125(2) . . ?
O23 C50 C51 124(2) . . ?
N6 C50 C51 110(2) . . ?
C50 C51 H51A 106.8 . . ?
C50 C51 H51B 110.1 . . ?
C50 C51 H51C 110.8 . . ?
H51A C51 H51B 109.9 . . ?
H51A C51 H51C 109.9 . . ?
H51B C51 H51C 109.3 . . ?
N6 C52 H52A 109.5 . . ?
N6 C52 H52B 109.5 . . ?
N6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 H53A 108.7 . . ?
N6 C53 H53B 110.6 . . ?
N6 C53 H53C 108.9 . . ?
H53A C53 H53B 109.6 . . ?
H53A C53 H53C 109.0 . . ?
H53B C53 H53C 110.0 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 C56 114(2) . . ?
N7 C55 O22 124(2) . . ?
N7 C55 C56 122(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H26A O26 H26B 111.4 . . ?
C14 O1A Sm2 152.6(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
Sm1 O3 C30 O4 2.0(9) . . . . ?
Sm1 O3 C30 C12 179.8(7) . . . . ?
Sm1 O4 C30 O3 -2.0(9) . . . . ?
Sm1 O4 C30 C12 -179.9(7) . . . . ?
Sm1 O12 C2 O16 -72.5(16) 2_567 . . . ?
Sm1 O12 C2 C8 111.2(10) 2_567 . . . ?
Sm1 O13 C14 O1 -47.3(19) 2_566 . . . ?
Sm1 O13 C14 C29 116.2(12) 2_566 . . . ?
Sm1 O13 C14 O1A -85.0(17) 2_566 . . . ?
Sm1 O15 C44 O17 -0.2(10) 2_666 . . . ?
Sm1 O15 C44 C9 -174.4(7) 2_666 . . . ?
Sm1 O17 C44 O15 0.2(10) 2_666 . . . ?
Sm1 O17 C44 C9 174.4(8) 2_666 . . . ?
Sm1 O22 C55 N7 -82(3) . . . . ?
Sm1 O22 C55 C56 96(2) . . . . ?
Sm1 O23 C50 N6 105(3) . . . . ?
Sm1 O23 C50 C51 -75(4) . . . . ?
Sm2 O1 C14 O13 -56(2) . . . . ?
Sm2 O1 C14 C29 139.6(13) . . . . ?
Sm2 O2 C7 O11 -28.8(12) . . . . ?
Sm2 O2 C7 C33 147.4(7) . . . . ?
Sm2 O11 C7 O2 22.1(9) . . . . ?
Sm2 O11 C7 C33 -154.1(9) . . . . ?
Sm2 O14 C45 O18 -8.2(10) 1_456 . . . ?
Sm2 O14 C45 C15 172.7(7) 1_456 . . . ?
Sm2 O16 C2 O12 84.2(14) 1_556 . . . ?
Sm2 O16 C2 C8 -99.5(11) 1_556 . . . ?
Sm2 O18 C45 O14 7.9(9) 1_456 . . . ?
Sm2 O18 C45 C15 -173.0(7) 1_456 . . . ?
Sm2 O20 C48 N4 130.9(19) . . . . ?
Sm2 O20 C48 C47 -46(4) . . . . ?
O1 C14 C29 C17 -31.8(14) . . . . ?
O1 C14 C29 C22 150.2(10) . . . . ?
O2 C7 C33 C19 17.4(13) . . . . ?
O2 C7 C33 C38 -160.0(9) . . . . ?
O7 C26 C35 C23 -178.4(11) . . . . ?
O7 C26 C35 C41 -1.5(17) . . . . ?
O11 C7 C33 C19 -166.3(10) . . . . ?
O11 C7 C33 C38 16.2(15) . . . . ?
O12 C2 C8 C5 -174.0(8) . . . . ?
O12 C2 C8 C11 6.1(13) . . . . ?
O13 C14 C29 C17 162.9(9) . . . . ?
O13 C14 C29 C22 -15.1(14) . . . . ?
O13 C14 O1A Sm2 68(3) . . . . ?
O16 C2 C8 C5 9.4(13) . . . . ?
O16 C2 C8 C11 -170.5(9) . . . . ?
N1 C6 C22 C29 175.3(8) . . . . ?
N2 C4 C5 C8 -177.9(7) . . . . ?
N2 C4 C10 C15 178.2(7) . . . . ?
N3 C26 C35 C23 1.3(15) . . . . ?
N3 C26 C35 C41 178.3(10) . . . . ?
N3 C27 C38 C33 -176.1(8) . . . . ?
C1 C6 C22 C29 -3.3(13) . . . . ?
C1 C9 C17 C29 -2.9(14) . . . . ?
C1 C9 C44 O15 170.7(9) . . . . ?
C1 C9 C44 O17 -3.6(14) . . . . ?
C2 C8 C11 C15 178.9(8) . . . . ?
C3 C13 C20 C21 177.3(8) . . . . ?
C3 C13 C20 C36 -1.4(13) . . . . ?
C3 C13 C34 C28 -0.1(12) . . . . ?
C3 C13 C34 C40 178.8(8) . . . . ?
C3 C18 C24 O5 179.8(9) . . . . ?
C3 C18 C24 N1 0.0(12) . . . . ?
C3 C18 C42 C36 1.3(15) . . . . ?
C3 C25 C31 C28 -1.7(14) . . . . ?
C3 C25 C37 O9 178.3(10) . . . . ?
C3 C25 C37 N1 -1.2(12) . . . . ?
C4 N2 C21 O6 -1.8(12) . . . . ?
C4 N2 C21 C20 177.8(7) . . . . ?
C4 N2 C40 O8 -1.8(13) . . . . ?
C4 N2 C40 C34 178.3(7) . . . . ?
C4 C5 C8 C2 180.0(8) . . . . ?
C4 C5 C8 C11 -0.1(13) . . . . ?
C4 C10 C15 C11 -0.3(12) . . . . ?
C4 C10 C15 C45 179.0(7) . . . . ?
C5 C4 C10 C15 -0.8(13) . . . . ?
C5 C8 C11 C15 -1.0(12) . . . . ?
C6 N1 C24 O5 0.3(12) . . . . ?
C6 N1 C24 C18 -179.9(7) . . . . ?
C6 N1 C37 O9 1.0(13) . . . . ?
C6 N1 C37 C25 -179.5(7) . . . . ?
C6 C1 C9 C17 2.0(13) . . . . ?
C6 C1 C9 C44 -176.7(8) . . . . ?
C6 C22 C29 C14 -179.6(8) . . . . ?
C6 C22 C29 C17 2.4(13) . . . . ?
C7 C33 C38 C27 173.4(9) . . . . ?
C8 C11 C15 C10 1.2(12) . . . . ?
C8 C11 C15 C45 -178.1(8) . . . . ?
C9 C1 C6 N1 -177.5(8) . . . . ?
C9 C1 C6 C22 1.2(13) . . . . ?
C9 C17 C29 C14 -177.3(8) . . . . ?
C9 C17 C29 C22 0.7(13) . . . . ?
C10 C4 C5 C8 1.0(13) . . . . ?
C10 C15 C45 O14 3.7(12) . . . . ?
C10 C15 C45 O18 -175.4(8) . . . . ?
C11 C15 C45 O14 -176.9(8) . . . . ?
C11 C15 C45 O18 3.9(13) . . . . ?
C12 C16 C27 N3 178.1(8) . . . . ?
C12 C16 C27 C38 -3.1(14) . . . . ?
C12 C19 C33 C7 -176.2(8) . . . . ?
C12 C19 C33 C38 1.3(13) . . . . ?
C13 C3 C18 C24 -178.9(7) . . . . ?
C13 C3 C18 C42 -0.4(13) . . . . ?
C13 C3 C25 C31 0.9(12) . . . . ?
C13 C3 C25 C37 179.5(8) . . . . ?
C13 C20 C21 O6 -176.7(9) . . . . ?
C13 C20 C21 N2 3.7(12) . . . . ?
C13 C20 C36 C42 2.4(15) . . . . ?
C13 C34 C40 O8 -175.8(10) . . . . ?
C13 C34 C40 N2 4.1(12) . . . . ?
C16 C12 C19 C33 0.7(12) . . . . ?
C16 C12 C30 O3 175.9(8) . . . . ?
C16 C12 C30 O4 -6.3(13) . . . . ?
C16 C27 C38 C33 5.1(14) . . . . ?
C17 C9 C44 O15 -8.0(14) . . . . ?
C17 C9 C44 O17 177.7(9) . . . . ?
C18 C3 C13 C20 0.4(12) . . . . ?
C18 C3 C13 C34 -179.1(7) . . . . ?
C18 C3 C25 C31 179.9(8) . . . . ?
C18 C3 C25 C37 -1.5(12) . . . . ?
C19 C12 C16 C27 0.2(13) . . . . ?
C19 C12 C30 O3 -2.6(13) . . . . ?
C19 C12 C30 O4 175.3(8) . . . . ?
C19 C33 C38 C27 -4.1(13) . . . . ?
C20 C13 C34 C28 -179.5(8) . . . . ?
C20 C13 C34 C40 -0.7(12) . . . . ?
C20 C36 C42 C18 -2.4(17) . . . . ?
C21 N2 C4 C5 -90.1(9) . . . . ?
C21 N2 C4 C10 90.9(9) . . . . ?
C21 N2 C40 O8 176.2(10) . . . . ?
C21 N2 C40 C34 -3.7(13) . . . . ?
C21 C20 C36 C42 -176.4(10) . . . . ?
C23 C23 C32 C39 -179.1(11) 2_675 . . . ?
C23 C23 C32 C43 -0.4(18) 2_675 . . . ?
C23 C23 C35 C26 -179.1(11) 2_675 . . . ?
C23 C23 C35 C41 4.0(17) 2_675 . . . ?
C23 C32 C39 O10 174.5(11) . . . . ?
C23 C32 C39 N3 -4.6(15) . . . . ?
C23 C32 C43 C41 1.9(17) . . . 2_675 ?
C23 C35 C41 C43 -5.4(17) . . . 2_675 ?
C24 N1 C6 C1 86.4(10) . . . . ?
C24 N1 C6 C22 -92.2(9) . . . . ?
C24 N1 C37 O9 -175.9(9) . . . . ?
C24 N1 C37 C25 3.6(12) . . . . ?
C24 C18 C42 C36 179.8(9) . . . . ?
C25 C3 C13 C20 179.4(8) . . . . ?
C25 C3 C13 C34 -0.1(11) . . . . ?
C25 C3 C18 C24 2.1(12) . . . . ?
C25 C3 C18 C42 -179.4(9) . . . . ?
C26 N3 C27 C16 55.2(12) . . . . ?
C26 N3 C27 C38 -123.6(10) . . . . ?
C26 N3 C39 O10 -173.6(11) . . . . ?
C26 N3 C39 C32 5.6(15) . . . . ?
C26 C35 C41 C43 177.7(10) . . . 2_675 ?
C27 N3 C26 O7 -1.7(15) . . . . ?
C27 N3 C26 C35 178.6(8) . . . . ?
C27 N3 C39 O10 3.8(15) . . . . ?
C27 N3 C39 C32 -177.0(8) . . . . ?
C28 C34 C40 O8 3.0(15) . . . . ?
C28 C34 C40 N2 -177.1(8) . . . . ?
C29 C14 O1A Sm2 -133(2) . . . . ?
C30 C12 C16 C27 -178.3(8) . . . . ?
C30 C12 C19 C33 179.2(8) . . . . ?
C31 C25 C37 O9 -3.1(15) . . . . ?
C31 C25 C37 N1 177.4(8) . . . . ?
C31 C28 C34 C13 -0.6(14) . . . . ?
C31 C28 C34 C40 -179.4(9) . . . . ?
C32 C23 C35 C26 -0.7(15) . . . . ?
C32 C23 C35 C41 -177.5(10) . . . . ?
C34 C13 C20 C21 -3.2(12) . . . . ?
C34 C13 C20 C36 178.1(9) . . . . ?
C34 C28 C31 C25 1.5(15) . . . . ?
C35 C23 C32 C39 2.4(16) . . . . ?
C35 C23 C32 C43 -178.9(10) . . . . ?
C36 C20 C21 O6 2.0(15) . . . . ?
C36 C20 C21 N2 -177.6(9) . . . . ?
C37 N1 C6 C1 -90.7(10) . . . . ?
C37 N1 C6 C22 90.6(10) . . . . ?
C37 N1 C24 O5 177.2(9) . . . . ?
C37 N1 C24 C18 -3.0(12) . . . . ?
C37 C25 C31 C28 179.8(9) . . . . ?
C39 N3 C26 O7 175.7(11) . . . . ?
C39 N3 C26 C35 -4.0(15) . . . . ?
C39 N3 C27 C16 -122.4(10) . . . . ?
C39 N3 C27 C38 58.8(12) . . . . ?
C39 C32 C43 C41 -179.4(11) . . . 2_675 ?
C40 N2 C4 C5 88.0(10) . . . . ?
C40 N2 C4 C10 -91.0(9) . . . . ?
C40 N2 C21 O6 -179.8(9) . . . . ?
C40 N2 C21 C20 -0.1(12) . . . . ?
C42 C18 C24 O5 1.2(14) . . . . ?
C42 C18 C24 N1 -178.5(8) . . . . ?
C43 C32 C39 O10 -4.3(18) . . . . ?
C43 C32 C39 N3 176.6(10) . . . . ?
C44 C9 C17 C29 175.8(8) . . . . ?
C46 N4 C48 O20 -8(4) . . . . ?
C46 N4 C48 C47 169(3) . . . . ?
C49 N4 C48 O20 -180(3) . . . . ?
C49 N4 C48 C47 -3(5) . . . . ?
C52 N6 C50 O23 -18(5) . . . . ?
C52 N6 C50 C51 162(3) . . . . ?
C53 N6 C50 O23 172(4) . . . . ?
C53 N6 C50 C51 -8(6) . . . . ?
C54 N7 C55 O22 1(4) . . . . ?
C54 N7 C55 C56 -177(2) . . . . ?
C57 N7 C55 O22 172(2) . . . . ?
C57 N7 C55 C56 -6(4) . . . . ?
O1A C14 C29 C17 4.0(16) . . . . ?
O1A C14 C29 C22 -174.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.553
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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-Eu
_database_code_depnum_ccdc_archive 'CCDC 1936185'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H65 Eu4 N9 O46, 0.5(O)'
_chemical_formula_sum            'C102 H65 Eu4 N9 O46.50'
_chemical_formula_weight         2768.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Eu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9059(5)
_cell_length_b                   15.0573(12)
_cell_length_c                   19.0395(6)
_cell_angle_alpha                73.965(5)
_cell_angle_beta                 79.657(3)
_cell_angle_gamma                80.859(5)
_cell_volume                     2936.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    297
_cell_measurement_theta_max      70.4090
_cell_measurement_theta_min      4.1520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23188
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.981
_diffrn_reflns_theta_min         4.148
_diffrn_ambient_temperature      297.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    1.50    --    0.00  57.00   0.00   91
  2  ω    -46.00  17.00   1.00    1.50    --    0.00 103.00-122.00   63
  3  ω    -22.00  69.00   1.00    1.50    --    0.00  57.00 120.00   91
  4  ω     32.00 123.00   1.00    5.50    --   54.00  57.00-120.00   91
  5  ω     29.00  76.00   1.00    5.50    --   54.00 -57.00 -90.00   47
  6  ω     17.00  43.00   1.00    5.50    --   54.00 -99.00 -60.00   26
  7  ω     28.00 101.00   1.00    5.50    --   54.00-125.00-120.00   73
  8  ω    -15.00  60.00   1.00    5.50    --   54.00 -57.00  30.00   75
  9  ω     70.00  96.00   1.00    5.50    --   54.00 -99.00 -60.00   26
 10  ω     61.00 123.00   1.00    5.50    --   54.00  57.00-180.00   62
 11  ω    -12.00  80.00   1.00    5.50    --   54.00 -19.00-120.00   92
 12  ω     -5.00  68.00   1.00    5.50    --   54.00 -57.00  90.00   73
 13  ω     58.00 112.00   1.00    5.00    --  108.00-111.00-150.00   54
 14  ω     88.00 178.00   1.00    5.00    --  108.00  38.00  60.00   90
 15  ω     39.00  67.00   1.00    5.00    --  108.00 -38.00-120.00   28
 16  ω     36.00 111.00   1.00    5.00    --  108.00-111.00 -60.00   75
 17  ω     89.00 153.00   1.00    5.00    --  108.00  38.00 -30.00   64
 18  ω     44.00 105.00   1.00    5.00    --  108.00 -77.00 -60.00   61
 19  ω     71.00 103.00   1.00    5.00    --  108.00-111.00 150.00   32
 20  ω     70.00 111.00   1.00    5.00    --  108.00-111.00  60.00   41
 21  ω     44.00  70.00   1.00    5.00    --  108.00-111.00 150.00   26
 22  ω    150.00 176.00   1.00    5.00    --  108.00 111.00-150.00   26
 23  ω    109.00 167.00   1.00    5.00    --  108.00 111.00 -90.00   58
 24  ω     35.00 127.00   1.00    5.00    --  108.00 -38.00 120.00   92
 25  ω     74.00 126.00   1.00    5.00    --  108.00 178.00 -30.00   52
 26  ω     49.00 130.00   1.00    5.00    --  108.00 -50.00 -30.00   81
 27  ω     76.00 131.00   1.00    5.00    --  108.00 -38.00-120.00   55
 28  ω    103.00 177.00   1.00    5.00    --  108.00 -12.00  30.00   74
 29  ω     39.00  77.00   1.00    5.00    --  108.00 -12.00  30.00   38
 30  ω     87.00 112.00   1.00    5.50    --   54.00-125.00-150.00   25
 31  ω     56.00  81.00   1.00    5.50    --   54.00 -38.00   0.00   25
 32  ω    -12.00  14.00   1.00    5.50    --   54.00 -38.00   0.00   26
 33  ω    110.00 135.00   1.00    5.00    --  108.00 -38.00 -30.00   25
 34  ω     48.00  74.00   1.00    5.00    --  108.00 -38.00 -30.00   26
 35  ω     76.00 113.00   1.00    5.00    --  108.00 -63.00  60.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0149804000
_diffrn_orient_matrix_UB_12      -0.0214716000
_diffrn_orient_matrix_UB_13      0.0821522000
_diffrn_orient_matrix_UB_21      -0.0876587000
_diffrn_orient_matrix_UB_22      0.0890639000
_diffrn_orient_matrix_UB_23      0.0068052000
_diffrn_orient_matrix_UB_31      -0.1139718000
_diffrn_orient_matrix_UB_32      -0.0556121000
_diffrn_orient_matrix_UB_33      0.0209885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7418
_reflns_number_total             11062
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00098(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.046
_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)+(0.1334P)²+6.9119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2575
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O20) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O2) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N4, C46, C49, C48, C47, O20, Eu2, O19, O21, O11, O2, O1, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N7, C57, C55, C56, O22, C54, O3, Eu1, O4, O23, C50, C51, N6, C52, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O1(0.5) N4(0.5) N6(0.5) N7(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5) C49(0.5) H49A(0.5)
 H49B(0.5) H49C(0.5) C50(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5)
 H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) O1A(0.5) O24(0.25)
5.a Riding coordinates:
 O19(H19A,H19B), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
  C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
5.b Rotating group:
 O21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19), C22(H22),
 C28(H28), C31(H31), C36(H36), C38(H38), C41(H41), C42(H42), C43(H43)
5.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C54(H54A,H54B,
 H54C)
;
_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
Eu1 Eu 0.71723(5) 0.68354(5) 0.77199(3) 0.0584(2) Uani 1 1 d . U . . .
Eu2 Eu 0.88671(5) 0.27509(7) 0.45474(3) 0.0838(3) Uani 1 1 d . U . . .
O1 O 0.905(2) 0.3239(18) 0.3251(15) 0.124(4) Uani 0.5 1 d . U P A 1
O2 O 0.9156(10) 0.3182(9) 0.5587(6) 0.115(2) Uani 1 1 d . U . . .
O3 O 0.7896(9) 0.5593(6) 0.7033(5) 0.093(2) Uani 1 1 d . U . . .
O4 O 0.6913(10) 0.5176(7) 0.8150(5) 0.105(3) Uani 1 1 d . U . . .
O5 O 0.9463(9) 0.1226(6) 0.0556(4) 0.093(3) Uani 1 1 d . . . . .
O6 O 1.2710(9) 0.0960(6) -0.2942(4) 0.096(3) Uani 1 1 d . . . . .
O7 O 0.7455(10) 0.2050(8) 0.9447(5) 0.115(4) Uani 1 1 d . . . . .
O8 O 1.1934(15) 0.4065(7) -0.3771(5) 0.164(7) Uani 1 1 d . . . . .
O9 O 0.9080(13) 0.4364(7) -0.0208(5) 0.130(5) Uani 1 1 d . . . . .
O10 O 0.5226(12) 0.1575(9) 0.7826(5) 0.129(4) Uani 1 1 d . . . . .
O11 O 0.9219(13) 0.1772(10) 0.6117(8) 0.144(3) Uani 1 1 d . U . . .
O12 O 1.2675(7) 0.2344(6) -0.6477(4) 0.075(2) Uani 1 1 d . . . . .
O13 O 1.0696(7) 0.3266(7) 0.2422(4) 0.085(2) Uani 1 1 d . . . . .
O14 O 1.6922(7) 0.2514(7) -0.4616(4) 0.091(3) Uani 1 1 d . . . . .
O15 O 0.4920(6) 0.3090(8) 0.2560(4) 0.098(3) Uani 1 1 d . . . . .
O16 O 1.1026(7) 0.2369(10) -0.5661(5) 0.124(4) Uani 1 1 d . . . . .
O17 O 0.4812(7) 0.2943(8) 0.1470(4) 0.102(3) Uani 1 1 d . . . . .
O18 O 1.6872(8) 0.2495(10) -0.5741(5) 0.132(5) Uani 1 1 d . . . . .
O19 O 0.9961(12) 0.4214(8) 0.4075(6) 0.132(3) Uani 1 1 d . U . . .
H19A H 1.057929 0.412707 0.374529 0.198 Uiso 1 1 d R . . . .
H19B H 0.947839 0.467477 0.385969 0.198 Uiso 1 1 d R . . . .
O20 O 0.7463(13) 0.4206(9) 0.4315(7) 0.142(3) Uani 1 1 d . U . . .
O21 O 0.9119(18) 0.1183(10) 0.4820(9) 0.176(4) Uani 1 1 d . U . B 1
H21A H 0.836374 0.087338 0.483465 0.264 Uiso 1 1 d GR . . B 1
H21B H 0.929451 0.085618 0.532795 0.264 Uiso 1 1 d GR . . B 1
O22 O 0.7221(15) 0.8349(9) 0.7787(7) 0.154(5) Uani 1 1 d . U . . .
O23 O 0.7605(8) 0.6482(8) 0.8973(4) 0.101(2) Uani 1 1 d . U . . .
N1 N 0.9313(7) 0.2788(6) 0.0171(4) 0.0560(19) Uani 1 1 d . . . . .
N2 N 1.2411(8) 0.2521(6) -0.3336(4) 0.060(2) Uani 1 1 d . . . . .
N3 N 0.6442(9) 0.1759(7) 0.8603(5) 0.082(3) Uani 1 1 d . . . . .
N4 N 0.550(3) 0.4727(19) 0.4214(17) 0.117(6) Uani 0.5 1 d . U P C -1
N6 N 0.690(3) 0.680(3) 1.0090(17) 0.154(9) Uani 0.5 1 d . U P D 1
N7 N 0.645(4) 0.964(2) 0.6972(17) 0.142(7) Uani 0.5 1 d . U P E 1
C1 C 0.7419(9) 0.2851(8) 0.1070(5) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.694697 0.281231 0.072087 0.082 Uiso 1 1 calc R . . . .
C2 C 1.2153(10) 0.2372(9) -0.5844(6) 0.073(3) Uani 1 1 d . . . . .
C3 C 1.0494(9) 0.2673(7) -0.1239(5) 0.059(2) Uani 1 1 d . . . . .
C4 C 1.3056(9) 0.2466(7) -0.4069(5) 0.059(2) Uani 1 1 d . . . . .
C5 C 1.2367(9) 0.2437(8) -0.4583(6) 0.070(3) Uani 1 1 d . . . . .
H5 H 1.150410 0.242165 -0.446233 0.083 Uiso 1 1 calc R . . . .
C6 C 0.8693(8) 0.2856(7) 0.0900(5) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.8960(13) 0.2602(12) 0.6104(10) 0.095(4) Uani 1 1 d . . . . .
C8 C 1.2953(9) 0.2431(8) -0.5291(5) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.6850(8) 0.2905(9) 0.1762(5) 0.066(3) Uani 1 1 d . . . . .
C10 C 1.4312(9) 0.2489(8) -0.4220(5) 0.066(3) Uani 1 1 d . . . . .
H10 H 1.476679 0.250880 -0.385634 0.079 Uiso 1 1 calc R . . . .
C11 C 1.4204(10) 0.2449(8) -0.5470(5) 0.069(3) Uani 1 1 d . . . . .
H11 H 1.459203 0.243798 -0.594497 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7553(10) 0.4010(8) 0.7503(6) 0.069(3) Uani 1 1 d . . . . .
C13 C 1.1123(9) 0.2622(7) -0.1941(5) 0.059(2) Uani 1 1 d . . . . .
C14 C 0.9586(10) 0.3058(10) 0.2650(6) 0.081(4) Uani 1 1 d . . . . .
C15 C 1.4916(9) 0.2483(9) -0.4937(5) 0.066(3) Uani 1 1 d . . . . .
C16 C 0.6966(11) 0.3346(8) 0.8093(5) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.654065 0.351206 0.851525 0.086 Uiso 1 1 calc R . . . .
C17 C 0.7536(9) 0.2963(9) 0.2293(5) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.714600 0.298252 0.276547 0.084 Uiso 1 1 calc R . . . .
C18 C 1.0289(10) 0.1869(8) -0.0696(5) 0.064(3) Uani 1 1 d . . . . .
C19 C 0.8176(10) 0.3761(9) 0.6879(6) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.851701 0.421382 0.648466 0.084 Uiso 1 1 calc R . . . .
C20 C 1.1523(10) 0.1755(8) -0.2091(5) 0.065(3) Uani 1 1 d . . . . .
C21 C 1.2269(10) 0.1693(8) -0.2805(6) 0.064(3) Uani 1 1 d . . . . .
C22 C 0.9396(9) 0.2942(8) 0.1389(5) 0.063(3) Uani 1 1 d . . . . .
H22 H 1.025505 0.296847 0.125514 0.076 Uiso 1 1 calc R . . . .
C23 C 0.5282(11) 0.0363(9) 0.9717(6) 0.076(3) Uani 1 1 d . . . . .
C24 C 0.9663(10) 0.1920(9) 0.0052(5) 0.067(3) Uani 1 1 d . . . . .
C25 C 1.0096(10) 0.3553(7) -0.1102(5) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.6728(12) 0.1595(9) 0.9321(6) 0.079(3) Uani 1 1 d . . . . .
C27 C 0.7036(11) 0.2454(9) 0.8032(6) 0.072(3) Uani 1 1 d . . . . .
C28 C 1.0827(15) 0.4307(9) -0.2368(7) 0.098(5) Uani 1 1 d . . . . .
H28 H 1.091144 0.484949 -0.274418 0.117 Uiso 1 1 calc R . . . .
C29 C 0.8827(8) 0.2991(9) 0.2095(5) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.7453(11) 0.4987(8) 0.7571(6) 0.069(3) Uani 1 1 d . . . . .
C31 C 1.0244(14) 0.4339(9) -0.1658(6) 0.091(4) Uani 1 1 d . . . . .
H31 H 0.994878 0.491382 -0.156225 0.110 Uiso 1 1 calc R . . . .
C32 C 0.4976(12) 0.0579(9) 0.9008(7) 0.083(4) Uani 1 1 d . . . . .
C33 C 0.8309(11) 0.2860(9) 0.6824(7) 0.077(3) Uani 1 1 d . . . . .
C34 C 1.1266(11) 0.3457(9) -0.2492(5) 0.075(3) Uani 1 1 d . . . . .
C35 C 0.6109(12) 0.0849(9) 0.9906(7) 0.082(3) Uani 1 1 d . . . . .
C36 C 1.1287(14) 0.0961(9) -0.1546(6) 0.091(4) Uani 1 1 d . . . . .
H36 H 1.151250 0.037740 -0.163911 0.110 Uiso 1 1 calc R . . . .
C37 C 0.9443(12) 0.3625(9) -0.0359(6) 0.078(3) Uani 1 1 d . . . . .
C38 C 0.7729(11) 0.2206(9) 0.7421(7) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.781697 0.158799 0.740243 0.097 Uiso 1 1 calc R . . . .
C39 C 0.5525(14) 0.1335(10) 0.8427(6) 0.089(4) Uani 1 1 d . . . . .
C40 C 1.1896(14) 0.3377(9) -0.3243(6) 0.087(4) Uani 1 1 d . . . . .
C41 C 0.6354(14) 0.0650(10) 1.0616(7) 0.095(4) Uani 1 1 d . . . . .
H41 H 0.689022 0.099510 1.073116 0.114 Uiso 1 1 calc R . . . .
C42 C 1.0705(14) 0.1048(10) -0.0856(7) 0.100(5) Uani 1 1 d . . . . .
H42 H 1.059637 0.050777 -0.048100 0.121 Uiso 1 1 calc R . . . .
C43 C 0.4173(13) 0.0051(9) 0.8831(7) 0.089(4) Uani 1 1 d . . . . .
H43 H 0.400023 0.017250 0.835022 0.107 Uiso 1 1 calc R . . . .
C44 C 0.5437(9) 0.2979(10) 0.1951(5) 0.077(4) Uani 1 1 d . . . . .
C45 C 1.6322(10) 0.2508(11) -0.5107(6) 0.085(4) Uani 1 1 d . . . . .
C46 C 0.568(4) 0.461(2) 0.3409(19) 0.127(10) Uani 0.5 1 d . U P C -1
H46A H 0.558516 0.521317 0.306860 0.190 Uiso 0.5 1 calc GR . P C -1
H46B H 0.505957 0.424747 0.336848 0.190 Uiso 0.5 1 calc GR . P C -1
H46C H 0.650175 0.430301 0.329646 0.190 Uiso 0.5 1 calc GR . P C -1
C47 C 0.604(6) 0.480(4) 0.533(3) 0.125(12) Uani 0.5 1 d . U P C -1
H47A H 0.643646 0.533581 0.529691 0.188 Uiso 0.5 1 calc GR . P C -1
H47B H 0.636713 0.428016 0.569394 0.188 Uiso 0.5 1 calc GR . P C -1
H47C H 0.515405 0.492172 0.545503 0.188 Uiso 0.5 1 calc GR . P C -1
C48 C 0.631(3) 0.458(2) 0.462(2) 0.107(6) Uani 0.5 1 d . U P C -1
C49 C 0.414(6) 0.518(5) 0.442(3) 0.16(2) Uani 0.5 1 d . U P C -1
H49A H 0.353197 0.474510 0.455391 0.241 Uiso 0.5 1 d R . P C -1
H49B H 0.424577 0.536590 0.485081 0.241 Uiso 0.5 1 d R . P C -1
H49C H 0.386247 0.571370 0.405921 0.241 Uiso 0.5 1 d R . P C -1
C50 C 0.704(2) 0.633(3) 0.9584(13) 0.107(5) Uani 0.5 1 d . U P D 1
C51 C 0.650(3) 0.544(3) 0.9918(17) 0.138(8) Uani 0.5 1 d . U P D 1
H51A H 0.679812 0.515089 1.038137 0.207 Uiso 0.5 1 calc GR . P D 1
H51B H 0.675198 0.504187 0.959144 0.207 Uiso 0.5 1 calc GR . P D 1
H51C H 0.560082 0.556072 0.999746 0.207 Uiso 0.5 1 calc GR . P D 1
C52 C 0.717(3) 0.781(3) 0.9660(19) 0.139(8) Uani 0.5 1 d . U P D 1
H52A H 0.658222 0.819557 0.935092 0.209 Uiso 0.5 1 d R . P D 1
H52B H 0.733462 0.813997 0.999422 0.209 Uiso 0.5 1 d R . P D 1
H52C H 0.794542 0.763937 0.936212 0.209 Uiso 0.5 1 d R . P D 1
C53 C 0.634(4) 0.667(4) 1.079(2) 0.192(14) Uani 0.5 1 d . U P D 1
H53A H 0.707097 0.671469 1.098975 0.288 Uiso 0.5 1 d R . P D 1
H53B H 0.568387 0.716409 1.087445 0.288 Uiso 0.5 1 d R . P D 1
H53C H 0.605247 0.607679 1.101215 0.288 Uiso 0.5 1 d R . P D 1
C54 C 0.530(4) 0.926(2) 0.719(2) 0.151(11) Uani 0.5 1 d . U P E 1
H54A H 0.536053 0.875333 0.762106 0.227 Uiso 0.5 1 calc GR . P E 1
H54B H 0.511911 0.904080 0.679659 0.227 Uiso 0.5 1 calc GR . P E 1
H54C H 0.464604 0.973043 0.729828 0.227 Uiso 0.5 1 calc GR . P E 1
C55 C 0.735(5) 0.910(3) 0.737(2) 0.149(9) Uani 0.5 1 d . U P E 1
C56 C 0.890(5) 0.933(2) 0.716(3) 0.21(2) Uani 0.5 1 d . U P E 1
H56A H 0.935170 0.915763 0.672925 0.311 Uiso 0.5 1 d R . P E 1
H56B H 0.893590 0.998073 0.710765 0.311 Uiso 0.5 1 d R . P E 1
H56C H 0.927990 0.897173 0.758675 0.311 Uiso 0.5 1 d R . P E 1
C57 C 0.666(5) 1.044(3) 0.633(2) 0.156(12) Uani 0.5 1 d . U P E 1
H57A H 0.612453 1.097865 0.642439 0.234 Uiso 0.5 1 d R . P E 1
H57B H 0.751603 1.056754 0.622219 0.234 Uiso 0.5 1 d R . P E 1
H57C H 0.643263 1.029754 0.590849 0.234 Uiso 0.5 1 d R . P E 1
O1A O 0.913(2) 0.2717(16) 0.3339(13) 0.110(4) Uani 0.5 1 d . U P A 2
O24 O 0.746(6) 0.048(4) 0.401(3) 0.164(19) Uani 0.25 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.519(9) . ?
Eu1 O4 2.450(10) . ?
Eu1 O12 2.338(7) 2_765 ?
Eu1 O13 2.277(7) 2_766 ?
Eu1 O15 2.414(7) 2_666 ?
Eu1 O17 2.455(7) 2_666 ?
Eu1 O22 2.327(13) . ?
Eu1 O23 2.413(8) . ?
Eu2 O1 2.35(3) . ?
Eu2 O2 2.332(11) . ?
Eu2 O11 3.008(14) . ?
Eu2 O14 2.424(7) 1_456 ?
Eu2 O16 2.322(8) 1_556 ?
Eu2 O18 2.449(9) 1_456 ?
Eu2 O19 2.538(12) . ?
Eu2 O20 2.446(13) . ?
Eu2 O21 2.256(14) . ?
Eu2 O1A 2.28(2) . ?
O1 C14 1.27(3) . ?
O2 C7 1.134(17) . ?
O3 C30 1.249(12) . ?
O4 C30 1.238(13) . ?
O5 C24 1.227(13) . ?
O6 C21 1.210(13) . ?
O7 C26 1.220(13) . ?
O8 C40 1.228(15) . ?
O9 C37 1.214(15) . ?
O10 C39 1.188(14) . ?
O11 C7 1.232(18) . ?
O12 C2 1.246(12) . ?
O13 C14 1.268(13) . ?
O14 C45 1.237(14) . ?
O15 C44 1.238(12) . ?
O16 C2 1.216(13) . ?
O17 C44 1.252(12) . ?
O18 C45 1.252(13) . ?
O19 H19A 0.8552 . ?
O19 H19B 0.8552 . ?
O20 C48 1.39(4) . ?
O21 H21A 1.0014 . ?
O21 H21B 0.9937 . ?
O22 C55 1.20(4) . ?
O23 C50 1.20(3) . ?
N1 C6 1.454(10) . ?
N1 C24 1.371(14) . ?
N1 C37 1.389(14) . ?
N2 C4 1.465(11) . ?
N2 C21 1.381(13) . ?
N2 C40 1.367(15) . ?
N3 C26 1.403(14) . ?
N3 C27 1.425(13) . ?
N3 C39 1.401(16) . ?
N4 C46 1.56(4) . ?
N4 C48 1.24(4) . ?
N4 C49 1.55(6) . ?
N6 C50 1.32(5) . ?
N6 C52 1.55(5) . ?
N6 C53 1.33(4) . ?
N7 C54 1.40(5) . ?
N7 C55 1.37(6) . ?
N7 C57 1.48(4) . ?
C1 H1 0.9300 . ?
C1 C6 1.370(13) . ?
C1 C9 1.370(13) . ?
C2 C8 1.512(14) . ?
C3 C13 1.405(12) . ?
C3 C18 1.377(14) . ?
C3 C25 1.408(14) . ?
C4 C5 1.349(14) . ?
C4 C10 1.352(13) . ?
C5 H5 0.9300 . ?
C5 C8 1.387(13) . ?
C6 C22 1.351(13) . ?
C7 C33 1.545(18) . ?
C8 C11 1.348(13) . ?
C9 C17 1.389(13) . ?
C9 C44 1.511(13) . ?
C10 H10 0.9300 . ?
C10 C15 1.408(12) . ?
C11 H11 0.9300 . ?
C11 C15 1.401(14) . ?
C12 C16 1.413(14) . ?
C12 C19 1.374(14) . ?
C12 C30 1.497(15) . ?
C13 C20 1.399(14) . ?
C13 C34 1.407(14) . ?
C14 C29 1.487(14) . ?
C14 O1A 1.31(2) . ?
C15 C45 1.514(13) . ?
C16 H16 0.9300 . ?
C16 C27 1.369(16) . ?
C17 H17 0.9300 . ?
C17 C29 1.395(13) . ?
C18 C24 1.480(12) . ?
C18 C42 1.343(17) . ?
C19 H19 0.9300 . ?
C19 C33 1.372(16) . ?
C20 C21 1.471(13) . ?
C20 C36 1.375(15) . ?
C22 H22 0.9300 . ?
C22 C29 1.392(12) . ?
C23 C23 1.44(2) 2_657 ?
C23 C32 1.387(16) . ?
C23 C35 1.396(15) . ?
C25 C31 1.362(15) . ?
C25 C37 1.489(13) . ?
C26 C35 1.495(16) . ?
C27 C38 1.378(15) . ?
C28 H28 0.9300 . ?
C28 C31 1.396(15) . ?
C28 C34 1.363(17) . ?
C31 H31 0.9300 . ?
C32 C39 1.471(16) . ?
C32 C43 1.410(16) . ?
C33 C38 1.409(16) . ?
C34 C40 1.499(14) . ?
C35 C41 1.369(16) . ?
C36 H36 0.9300 . ?
C36 C42 1.385(16) . ?
C38 H38 0.9300 . ?
C41 H41 0.9300 . ?
C41 C43 1.383(16) 2_657 ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.43(5) . ?
C49 H49A 0.9573 . ?
C49 H49B 0.9645 . ?
C49 H49C 0.9585 . ?
C50 C51 1.48(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9633 . ?
C52 H52B 0.9672 . ?
C52 H52C 0.9686 . ?
C53 H53A 0.9638 . ?
C53 H53B 0.9758 . ?
C53 H53C 0.9564 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.73(6) . ?
C56 H56A 0.9604 . ?
C56 H56B 0.9597 . ?
C56 H56C 0.9599 . ?
C57 H57A 0.9602 . ?
C57 H57B 0.9599 . ?
C57 H57C 0.9601 . ?

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
O4 Eu1 O3 51.9(3) . . ?
O4 Eu1 O17 85.2(4) . 2_666 ?
O12 Eu1 O3 76.0(3) 2_765 . ?
O12 Eu1 O4 123.2(3) 2_765 . ?
O12 Eu1 O15 77.0(3) 2_765 2_666 ?
O12 Eu1 O17 118.5(3) 2_765 2_666 ?
O12 Eu1 O23 155.1(3) 2_765 . ?
O13 Eu1 O3 76.1(3) 2_766 . ?
O13 Eu1 O4 99.3(4) 2_766 . ?
O13 Eu1 O12 86.7(3) 2_766 2_765 ?
O13 Eu1 O15 160.4(3) 2_766 2_666 ?
O13 Eu1 O17 146.5(3) 2_766 2_666 ?
O13 Eu1 O22 85.1(5) 2_766 . ?
O13 Eu1 O23 77.0(3) 2_766 . ?
O15 Eu1 O3 89.3(3) 2_666 . ?
O15 Eu1 O4 81.1(4) 2_666 . ?
O15 Eu1 O17 53.0(2) 2_666 2_666 ?
O17 Eu1 O3 128.5(3) 2_666 . ?
O22 Eu1 O3 148.6(4) . . ?
O22 Eu1 O4 158.3(4) . . ?
O22 Eu1 O12 78.0(4) . 2_765 ?
O22 Eu1 O15 101.8(5) . 2_666 ?
O22 Eu1 O17 79.8(4) . 2_666 ?
O22 Eu1 O23 81.8(4) . . ?
O23 Eu1 O3 117.1(3) . . ?
O23 Eu1 O4 78.6(4) . . ?
O23 Eu1 O15 121.9(3) . 2_666 ?
O23 Eu1 O17 71.4(3) . 2_666 ?
O1 Eu2 O11 164.9(7) . . ?
O1 Eu2 O14 125.4(7) . 1_456 ?
O1 Eu2 O18 75.2(7) . 1_456 ?
O1 Eu2 O19 70.1(7) . . ?
O1 Eu2 O20 76.3(7) . . ?
O2 Eu2 O1 143.3(7) . . ?
O2 Eu2 O11 43.6(4) . . ?
O2 Eu2 O14 75.2(3) . 1_456 ?
O2 Eu2 O18 126.3(3) . 1_456 ?
O2 Eu2 O19 73.5(4) . . ?
O2 Eu2 O20 84.3(4) . . ?
O14 Eu2 O11 65.9(3) 1_456 . ?
O14 Eu2 O18 52.7(3) 1_456 1_456 ?
O14 Eu2 O19 128.3(4) 1_456 . ?
O14 Eu2 O20 71.8(4) 1_456 . ?
O16 Eu2 O1 84.4(7) 1_556 . ?
O16 Eu2 O2 87.6(4) 1_556 . ?
O16 Eu2 O11 82.6(4) 1_556 . ?
O16 Eu2 O14 147.5(4) 1_556 1_456 ?
O16 Eu2 O18 143.6(4) 1_556 1_456 ?
O16 Eu2 O19 69.6(4) 1_556 . ?
O16 Eu2 O20 134.5(5) 1_556 . ?
O18 Eu2 O11 111.7(4) 1_456 . ?
O18 Eu2 O19 127.6(4) 1_456 . ?
O19 Eu2 O11 112.0(4) . . ?
O20 Eu2 O11 118.5(4) . . ?
O20 Eu2 O18 69.4(5) . 1_456 ?
O20 Eu2 O19 65.1(4) . . ?
O21 Eu2 O1 105.2(8) . . ?
O21 Eu2 O2 107.5(6) . . ?
O21 Eu2 O11 64.2(5) . . ?
O21 Eu2 O14 83.1(5) . 1_456 ?
O21 Eu2 O16 76.0(6) . 1_556 ?
O21 Eu2 O18 80.6(6) . 1_456 ?
O21 Eu2 O19 145.6(6) . . ?
O21 Eu2 O20 148.7(6) . . ?
O1A Eu2 O2 158.1(6) . . ?
O1A Eu2 O11 148.8(6) . . ?
O1A Eu2 O19 85.4(6) . . ?
O1A Eu2 O20 92.1(7) . . ?
C14 O1 Eu2 145.2(19) . . ?
C7 O2 Eu2 110.6(10) . . ?
C30 O3 Eu1 91.4(7) . . ?
C30 O4 Eu1 94.9(7) . . ?
C7 O11 Eu2 74.5(10) . . ?
C2 O12 Eu1 143.6(8) . 2_765 ?
C14 O13 Eu1 160.6(9) . 2_766 ?
C45 O14 Eu2 93.8(6) . 1_654 ?
C44 O15 Eu1 93.9(6) . 2_666 ?
C2 O16 Eu2 165.9(12) . 1_554 ?
C44 O17 Eu1 91.6(6) . 2_666 ?
C45 O18 Eu2 92.2(7) . 1_654 ?
Eu2 O19 H19A 108.7 . . ?
Eu2 O19 H19B 111.4 . . ?
H19A O19 H19B 105.8 . . ?
C48 O20 Eu2 138.3(15) . . ?
Eu2 O21 H21A 116.8 . . ?
Eu2 O21 H21B 116.1 . . ?
H21A O21 H21B 97.0 . . ?
C55 O22 Eu1 138(2) . . ?
C50 O23 Eu1 138.2(13) . . ?
C24 N1 C6 118.3(8) . . ?
C24 N1 C37 125.5(8) . . ?
C37 N1 C6 116.1(9) . . ?
C21 N2 C4 117.4(8) . . ?
C40 N2 C4 117.8(8) . . ?
C40 N2 C21 124.5(9) . . ?
C26 N3 C27 118.4(9) . . ?
C39 N3 C26 123.6(10) . . ?
C39 N3 C27 117.8(10) . . ?
C48 N4 C46 127(3) . . ?
C48 N4 C49 122(4) . . ?
C49 N4 C46 110(3) . . ?
C50 N6 C52 106(3) . . ?
C50 N6 C53 134(5) . . ?
C53 N6 C52 118(4) . . ?
C54 N7 C57 123(4) . . ?
C55 N7 C54 111(4) . . ?
C55 N7 C57 126(4) . . ?
C6 C1 H1 120.5 . . ?
C9 C1 H1 120.5 . . ?
C9 C1 C6 119.1(9) . . ?
O12 C2 C8 118.4(9) . . ?
O16 C2 O12 122.4(11) . . ?
O16 C2 C8 119.2(10) . . ?
C13 C3 C25 119.0(9) . . ?
C18 C3 C13 120.0(9) . . ?
C18 C3 C25 121.0(8) . . ?
C5 C4 N2 118.7(8) . . ?
C5 C4 C10 122.2(9) . . ?
C10 C4 N2 119.0(9) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C8 119.6(9) . . ?
C8 C5 H5 120.2 . . ?
C1 C6 N1 119.7(8) . . ?
C22 C6 N1 118.6(8) . . ?
C22 C6 C1 121.7(8) . . ?
O2 C7 O11 122.9(17) . . ?
O2 C7 C33 118.8(15) . . ?
O11 C7 C33 118.2(15) . . ?
C5 C8 C2 117.9(9) . . ?
C11 C8 C2 121.4(9) . . ?
C11 C8 C5 120.7(9) . . ?
C1 C9 C17 121.5(8) . . ?
C1 C9 C44 120.6(9) . . ?
C17 C9 C44 117.8(8) . . ?
C4 C10 H10 120.7 . . ?
C4 C10 C15 118.7(9) . . ?
C15 C10 H10 120.7 . . ?
C8 C11 H11 120.2 . . ?
C8 C11 C15 119.6(9) . . ?
C15 C11 H11 120.2 . . ?
C16 C12 C30 118.3(10) . . ?
C19 C12 C16 120.3(11) . . ?
C19 C12 C30 121.4(10) . . ?
C3 C13 C34 118.4(10) . . ?
C20 C13 C3 120.0(9) . . ?
C20 C13 C34 121.6(9) . . ?
O1 C14 O13 117.4(16) . . ?
O1 C14 C29 120.1(15) . . ?
O13 C14 C29 117.8(8) . . ?
O13 C14 O1A 125.1(14) . . ?
O1A C14 C29 115.6(14) . . ?
C10 C15 C45 118.8(9) . . ?
C11 C15 C10 119.2(8) . . ?
C11 C15 C45 122.0(9) . . ?
C12 C16 H16 120.6 . . ?
C27 C16 C12 118.8(10) . . ?
C27 C16 H16 120.6 . . ?
C9 C17 H17 121.0 . . ?
C9 C17 C29 118.0(8) . . ?
C29 C17 H17 121.0 . . ?
C3 C18 C24 120.1(10) . . ?
C42 C18 C3 118.4(9) . . ?
C42 C18 C24 121.5(10) . . ?
C12 C19 H19 119.2 . . ?
C33 C19 C12 121.7(11) . . ?
C33 C19 H19 119.2 . . ?
C13 C20 C21 120.3(9) . . ?
C36 C20 C13 119.2(9) . . ?
C36 C20 C21 120.4(10) . . ?
O6 C21 N2 120.4(9) . . ?
O6 C21 C20 122.8(10) . . ?
N2 C21 C20 116.8(9) . . ?
C6 C22 H22 120.2 . . ?
C6 C22 C29 119.6(8) . . ?
C29 C22 H22 120.2 . . ?
C32 C23 C23 119.8(13) . 2_657 ?
C32 C23 C35 121.8(10) . . ?
C35 C23 C23 118.4(13) . 2_657 ?
O5 C24 N1 120.0(9) . . ?
O5 C24 C18 122.7(11) . . ?
N1 C24 C18 117.4(9) . . ?
C3 C25 C37 120.0(9) . . ?
C31 C25 C3 120.1(9) . . ?
C31 C25 C37 119.8(10) . . ?
O7 C26 N3 120.1(10) . . ?
O7 C26 C35 122.7(10) . . ?
N3 C26 C35 117.1(10) . . ?
C16 C27 N3 121.3(10) . . ?
C16 C27 C38 119.9(10) . . ?
C38 C27 N3 118.8(11) . . ?
C31 C28 H28 121.1 . . ?
C34 C28 H28 121.1 . . ?
C34 C28 C31 117.9(11) . . ?
C17 C29 C14 119.3(8) . . ?
C22 C29 C14 120.6(8) . . ?
C22 C29 C17 120.1(9) . . ?
O3 C30 C12 118.8(10) . . ?
O4 C30 O3 121.9(11) . . ?
O4 C30 C12 119.3(10) . . ?
C25 C31 C28 122.0(11) . . ?
C25 C31 H31 119.0 . . ?
C28 C31 H31 119.0 . . ?
C23 C32 C39 120.4(10) . . ?
C23 C32 C43 120.3(11) . . ?
C43 C32 C39 119.3(11) . . ?
C19 C33 C7 120.9(11) . . ?
C19 C33 C38 117.1(11) . . ?
C38 C33 C7 121.8(12) . . ?
C13 C34 C40 117.0(11) . . ?
C28 C34 C13 122.5(10) . . ?
C28 C34 C40 120.4(11) . . ?
C23 C35 C26 119.2(10) . . ?
C41 C35 C23 120.7(11) . . ?
C41 C35 C26 120.1(10) . . ?
C20 C36 H36 120.7 . . ?
C20 C36 C42 118.6(12) . . ?
C42 C36 H36 120.7 . . ?
O9 C37 N1 121.1(10) . . ?
O9 C37 C25 122.9(11) . . ?
N1 C37 C25 116.0(10) . . ?
C27 C38 C33 122.0(12) . . ?
C27 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
O10 C39 N3 120.6(12) . . ?
O10 C39 C32 122.1(12) . . ?
N3 C39 C32 117.3(10) . . ?
O8 C40 N2 120.3(10) . . ?
O8 C40 C34 120.8(12) . . ?
N2 C40 C34 118.9(10) . . ?
C35 C41 H41 119.1 . . ?
C35 C41 C43 121.8(11) . 2_657 ?
C43 C41 H41 119.1 2_657 . ?
C18 C42 C36 123.8(12) . . ?
C18 C42 H42 118.1 . . ?
C36 C42 H42 118.1 . . ?
C32 C43 H43 120.5 . . ?
C41 C43 C32 118.9(11) 2_657 . ?
C41 C43 H43 120.5 2_657 . ?
O15 C44 Eu1 59.7(5) . 2_666 ?
O15 C44 O17 121.4(9) . . ?
O15 C44 C9 120.4(9) . . ?
O17 C44 Eu1 61.7(5) . 2_666 ?
O17 C44 C9 118.1(9) . . ?
C9 C44 Eu1 178.5(10) . 2_666 ?
O14 C45 Eu2 60.0(5) . 1_654 ?
O14 C45 O18 120.6(10) . . ?
O14 C45 C15 120.0(9) . . ?
O18 C45 Eu2 61.2(6) . 1_654 ?
O18 C45 C15 119.4(11) . . ?
C15 C45 Eu2 174.1(10) . 1_654 ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
O20 C48 C47 126(4) . . ?
N4 C48 O20 112(3) . . ?
N4 C48 C47 122(4) . . ?
N4 C49 H49A 113.4 . . ?
N4 C49 H49B 100.6 . . ?
N4 C49 H49C 114.8 . . ?
H49A C49 H49B 110.1 . . ?
H49A C49 H49C 108.9 . . ?
H49B C49 H49C 108.7 . . ?
O23 C50 N6 130(4) . . ?
O23 C50 C51 120(3) . . ?
N6 C50 C51 109(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 H52A 119.4 . . ?
N6 C52 H52B 110.2 . . ?
N6 C52 H52C 97.4 . . ?
H52A C52 H52B 108.8 . . ?
H52A C52 H52C 110.4 . . ?
H52B C52 H52C 110.0 . . ?
N6 C53 H53A 96.2 . . ?
N6 C53 H53B 114.4 . . ?
N6 C53 H53C 116.4 . . ?
H53A C53 H53B 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.9 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 N7 124(5) . . ?
O22 C55 C56 113(4) . . ?
N7 C55 C56 122(4) . . ?
C55 C56 H56A 114.0 . . ?
C55 C56 H56B 109.6 . . ?
C55 C56 H56C 104.6 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 108.6 . . ?
N7 C57 H57B 111.8 . . ?
N7 C57 H57C 107.9 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 O1A Eu2 149.9(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O3 C30 O4 -0.2(13) . . . . ?
Eu1 O3 C30 C12 178.3(9) . . . . ?
Eu1 O4 C30 O3 0.3(13) . . . . ?
Eu1 O4 C30 C12 -178.3(9) . . . . ?
Eu1 O12 C2 O16 65(2) 2_765 . . . ?
Eu1 O12 C2 C8 -113.9(12) 2_765 . . . ?
Eu1 O13 C14 O1 84(3) 2_766 . . . ?
Eu1 O13 C14 C29 -120(2) 2_766 . . . ?
Eu1 O13 C14 O1A 45(3) 2_766 . . . ?
Eu1 O15 C44 O17 -0.3(15) 2_666 . . . ?
Eu1 O15 C44 C9 178.3(11) 2_666 . . . ?
Eu1 O17 C44 O15 0.3(15) 2_666 . . . ?
Eu1 O17 C44 C9 -178.3(11) 2_666 . . . ?
Eu1 O22 C55 N7 75(6) . . . . ?
Eu1 O22 C55 C56 -92(5) . . . . ?
Eu1 O23 C50 N6 -116(3) . . . . ?
Eu1 O23 C50 C51 73(4) . . . . ?
Eu2 O1 C14 O13 -79(4) . . . . ?
Eu2 O1 C14 C29 126(3) . . . . ?
Eu2 O2 C7 O11 35.6(19) . . . . ?
Eu2 O2 C7 C33 -142.9(9) . . . . ?
Eu2 O11 C7 O2 -26.0(14) . . . . ?
Eu2 O11 C7 C33 152.5(12) . . . . ?
Eu2 O14 C45 O18 8.7(17) 1_654 . . . ?
Eu2 O14 C45 C15 -173.2(12) 1_654 . . . ?
Eu2 O16 C2 O12 -82(4) 1_554 . . . ?
Eu2 O16 C2 C8 97(3) 1_554 . . . ?
Eu2 O18 C45 O14 -8.6(16) 1_654 . . . ?
Eu2 O18 C45 C15 173.3(12) 1_654 . . . ?
Eu2 O20 C48 N4 -114(3) . . . . ?
Eu2 O20 C48 C47 68(5) . . . . ?
O1 C14 C29 C17 -11(2) . . . . ?
O1 C14 C29 C22 169.7(18) . . . . ?
O2 C7 C33 C19 -12(2) . . . . ?
O2 C7 C33 C38 162.2(13) . . . . ?
O7 C26 C35 C23 179.6(15) . . . . ?
O7 C26 C35 C41 0(2) . . . . ?
O11 C7 C33 C19 169.6(13) . . . . ?
O11 C7 C33 C38 -16(2) . . . . ?
O12 C2 C8 C5 -178.3(11) . . . . ?
O12 C2 C8 C11 -0.4(18) . . . . ?
O13 C14 C29 C17 -166.4(12) . . . . ?
O13 C14 C29 C22 14.7(19) . . . . ?
O13 C14 O1A Eu2 47(4) . . . . ?
O16 C2 C8 C5 2.9(19) . . . . ?
O16 C2 C8 C11 -179.2(13) . . . . ?
N1 C6 C22 C29 -178.9(10) . . . . ?
N2 C4 C5 C8 176.9(10) . . . . ?
N2 C4 C10 C15 -176.9(10) . . . . ?
N3 C26 C35 C23 0(2) . . . . ?
N3 C26 C35 C41 179.6(14) . . . . ?
N3 C27 C38 C33 177.9(11) . . . . ?
C1 C6 C22 C29 2.6(18) . . . . ?
C1 C9 C17 C29 1.7(19) . . . . ?
C1 C9 C44 O15 -175.1(13) . . . . ?
C1 C9 C44 O17 3(2) . . . . ?
C2 C8 C11 C15 -178.5(11) . . . . ?
C3 C13 C20 C21 -175.1(10) . . . . ?
C3 C13 C20 C36 0.3(17) . . . . ?
C3 C13 C34 C28 0.4(19) . . . . ?
C3 C13 C34 C40 -177.6(11) . . . . ?
C3 C18 C24 O5 -179.7(11) . . . . ?
C3 C18 C24 N1 -0.3(15) . . . . ?
C3 C18 C42 C36 -3(2) . . . . ?
C3 C25 C31 C28 -2(2) . . . . ?
C3 C25 C37 O9 179.9(13) . . . . ?
C3 C25 C37 N1 2.5(16) . . . . ?
C4 N2 C21 O6 2.9(15) . . . . ?
C4 N2 C21 C20 -174.7(9) . . . . ?
C4 N2 C40 O8 3(2) . . . . ?
C4 N2 C40 C34 -178.0(10) . . . . ?
C4 C5 C8 C2 178.3(11) . . . . ?
C4 C5 C8 C11 0.4(18) . . . . ?
C4 C10 C15 C11 -0.3(18) . . . . ?
C4 C10 C15 C45 -179.9(11) . . . . ?
C5 C4 C10 C15 0.0(18) . . . . ?
C5 C8 C11 C15 -0.7(18) . . . . ?
C6 N1 C24 O5 -0.8(15) . . . . ?
C6 N1 C24 C18 179.8(8) . . . . ?
C6 N1 C37 O9 1.7(18) . . . . ?
C6 N1 C37 C25 179.1(9) . . . . ?
C6 C1 C9 C17 0.0(19) . . . . ?
C6 C1 C9 C44 175.1(11) . . . . ?
C6 C22 C29 C14 178.1(12) . . . . ?
C6 C22 C29 C17 -0.8(18) . . . . ?
C7 C33 C38 C27 -173.1(12) . . . . ?
C8 C11 C15 C10 0.6(18) . . . . ?
C8 C11 C15 C45 -179.7(12) . . . . ?
C9 C1 C6 N1 179.3(10) . . . . ?
C9 C1 C6 C22 -2.2(18) . . . . ?
C9 C17 C29 C14 179.7(12) . . . . ?
C9 C17 C29 C22 -1.3(18) . . . . ?
C10 C4 C5 C8 -0.1(18) . . . . ?
C10 C15 C45 O14 1(2) . . . . ?
C10 C15 C45 O18 179.5(14) . . . . ?
C11 C15 C45 O14 -178.2(13) . . . . ?
C11 C15 C45 O18 0(2) . . . . ?
C12 C16 C27 N3 -178.8(10) . . . . ?
C12 C16 C27 C38 3.6(18) . . . . ?
C12 C19 C33 C7 177.1(11) . . . . ?
C12 C19 C33 C38 2.8(17) . . . . ?
C13 C3 C18 C24 178.0(10) . . . . ?
C13 C3 C18 C42 0.1(17) . . . . ?
C13 C3 C25 C31 4.5(17) . . . . ?
C13 C3 C25 C37 -179.2(10) . . . . ?
C13 C20 C21 O6 174.7(11) . . . . ?
C13 C20 C21 N2 -7.7(15) . . . . ?
C13 C20 C36 C42 -3(2) . . . . ?
C13 C34 C40 O8 172.0(15) . . . . ?
C13 C34 C40 N2 -6.9(19) . . . . ?
C16 C12 C19 C33 -3.6(17) . . . . ?
C16 C12 C30 O3 -175.3(11) . . . . ?
C16 C12 C30 O4 3.3(17) . . . . ?
C16 C27 C38 C33 -4.4(19) . . . . ?
C17 C9 C44 O15 0(2) . . . . ?
C17 C9 C44 O17 178.8(12) . . . . ?
C18 C3 C13 C20 1.0(16) . . . . ?
C18 C3 C13 C34 177.2(10) . . . . ?
C18 C3 C25 C31 -176.3(12) . . . . ?
C18 C3 C25 C37 0.0(16) . . . . ?
C19 C12 C16 C27 0.3(17) . . . . ?
C19 C12 C30 O3 3.4(17) . . . . ?
C19 C12 C30 O4 -178.0(12) . . . . ?
C19 C33 C38 C27 1.2(18) . . . . ?
C20 C13 C34 C28 176.6(13) . . . . ?
C20 C13 C34 C40 -1.4(17) . . . . ?
C20 C36 C42 C18 4(2) . . . . ?
C21 N2 C4 C5 91.6(12) . . . . ?
C21 N2 C4 C10 -91.4(12) . . . . ?
C21 N2 C40 O8 -170.8(15) . . . . ?
C21 N2 C40 C34 8.1(19) . . . . ?
C21 C20 C36 C42 172.8(13) . . . . ?
C23 C23 C32 C39 178.7(16) 2_657 . . . ?
C23 C23 C32 C43 -4(3) 2_657 . . . ?
C23 C23 C35 C26 178.6(15) 2_657 . . . ?
C23 C23 C35 C41 -1(3) 2_657 . . . ?
C23 C32 C39 O10 -175.3(16) . . . . ?
C23 C32 C39 N3 6(2) . . . . ?
C23 C32 C43 C41 3(2) . . . 2_657 ?
C23 C35 C41 C43 2(2) . . . 2_657 ?
C24 N1 C6 C1 -86.1(13) . . . . ?
C24 N1 C6 C22 95.3(12) . . . . ?
C24 N1 C37 O9 178.3(13) . . . . ?
C24 N1 C37 C25 -4.3(16) . . . . ?
C24 C18 C42 C36 179.5(13) . . . . ?
C25 C3 C13 C20 -179.8(10) . . . . ?
C25 C3 C13 C34 -3.6(15) . . . . ?
C25 C3 C18 C24 -1.2(16) . . . . ?
C25 C3 C18 C42 -179.1(12) . . . . ?
C26 N3 C27 C16 -54.8(17) . . . . ?
C26 N3 C27 C38 122.9(13) . . . . ?
C26 N3 C39 O10 171.7(15) . . . . ?
C26 N3 C39 C32 -9(2) . . . . ?
C26 C35 C41 C43 -178.2(14) . . . 2_657 ?
C27 N3 C26 O7 1(2) . . . . ?
C27 N3 C26 C35 -178.9(12) . . . . ?
C27 N3 C39 O10 -3(2) . . . . ?
C27 N3 C39 C32 176.3(12) . . . . ?
C28 C34 C40 O8 -6(2) . . . . ?
C28 C34 C40 N2 175.1(13) . . . . ?
C29 C14 O1A Eu2 -147(3) . . . . ?
C30 C12 C16 C27 179.0(11) . . . . ?
C30 C12 C19 C33 177.7(11) . . . . ?
C31 C25 C37 O9 -4(2) . . . . ?
C31 C25 C37 N1 178.9(12) . . . . ?
C31 C28 C34 C13 2(2) . . . . ?
C31 C28 C34 C40 179.7(14) . . . . ?
C32 C23 C35 C26 -3(2) . . . . ?
C32 C23 C35 C41 177.2(15) . . . . ?
C34 C13 C20 C21 8.8(17) . . . . ?
C34 C13 C20 C36 -175.8(12) . . . . ?
C34 C28 C31 C25 -1(2) . . . . ?
C35 C23 C32 C39 0(2) . . . . ?
C35 C23 C32 C43 177.7(14) . . . . ?
C36 C20 C21 O6 -0.6(19) . . . . ?
C36 C20 C21 N2 176.9(11) . . . . ?
C37 N1 C6 C1 90.8(13) . . . . ?
C37 N1 C6 C22 -87.8(13) . . . . ?
C37 N1 C24 O5 -177.3(11) . . . . ?
C37 N1 C24 C18 3.2(15) . . . . ?
C37 C25 C31 C28 -178.6(14) . . . . ?
C39 N3 C26 O7 -173.3(15) . . . . ?
C39 N3 C26 C35 7(2) . . . . ?
C39 N3 C27 C16 119.9(14) . . . . ?
C39 N3 C27 C38 -62.5(17) . . . . ?
C39 C32 C43 C41 -179.0(15) . . . 2_657 ?
C40 N2 C4 C5 -82.7(14) . . . . ?
C40 N2 C4 C10 94.3(13) . . . . ?
C40 N2 C21 O6 176.7(12) . . . . ?
C40 N2 C21 C20 -0.9(16) . . . . ?
C42 C18 C24 O5 -1.9(18) . . . . ?
C42 C18 C24 N1 177.5(12) . . . . ?
C43 C32 C39 O10 7(2) . . . . ?
C43 C32 C39 N3 -171.9(14) . . . . ?
C44 C9 C17 C29 -173.5(12) . . . . ?
C46 N4 C48 O20 -5(4) . . . . ?
C46 N4 C48 C47 174(4) . . . . ?
C49 N4 C48 O20 -178(4) . . . . ?
C49 N4 C48 C47 1(5) . . . . ?
C52 N6 C50 O23 22(4) . . . . ?
C52 N6 C50 C51 -166(2) . . . . ?
C53 N6 C50 O23 -176(4) . . . . ?
C53 N6 C50 C51 -4(6) . . . . ?
C54 N7 C55 O22 7(6) . . . . ?
C54 N7 C55 C56 174(3) . . . . ?
C57 N7 C55 O22 -164(4) . . . . ?
C57 N7 C55 C56 2(6) . . . . ?
O1A C14 C29 C17 27(2) . . . . ?
O1A C14 C29 C22 -152.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.446
_oxdiff_exptl_absorpt_empirical_full_min 0.602
