# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_z_amended
_database_code_depnum_ccdc_archive 'CCDC 2456431'
loop_
_audit_author_name
_audit_author_address
'Fengxin Gao'
;Zhejiang University
China
;
_audit_update_record             
;
2026-03-15 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2026-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H92 Eu N8 O4, 3(Cl O4), 2[H2O], 4[H2O]'
_chemical_formula_sum            'C88 H116 Cl3 Eu N8 O24'
_chemical_formula_weight         1928.19
_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'
Cl Cl 0.3639 0.7018 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.562(3)
_cell_length_b                   18.3118(19)
_cell_length_c                   20.898(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.476(6)
_cell_angle_gamma                90
_cell_volume                     9583.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      50.408
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.408
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    6.068
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69688
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.850
_diffrn_reflns_theta_min         4.880
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7111
_reflns_number_total             8518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B(?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00092(9)
_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   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8518
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.016
_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)+(0.1400P)²+5.3757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C8, C126}
{C15, C129}
{C26, C51}
2. Restrained distances
 C48-C51 = C62-C26 = C51-C34 = C26-C34 = C51-C28 = C26-C31 = C51-C40 = C26-C22
 = C51-C28 = C51-C40
 1.54 with sigma of 0.01
 C130-C15 = C37-C15 = C35-C15 = C15-C74 = C129-C74 = C32-C129 = C19-C129 = C16-
 C129 = C130-C129 = C37-C129 = C32-C15
 1.54 with sigma of 0.01
 Cl47-O44 = Cl47-O67 = Cl47-O43 = Cl47-O64 = Cl56-O68 = Cl56-O45 = Cl56-O60 =
 Cl56-O17
 1.44 with sigma of 0.01
 C19-C32
 2.51 with sigma of 0.02
 C94-C126 = C8-C12 = C12-C115 = C94-C156 = C151-C115 = C156-C146
 1.54 with sigma of 0.01
 Cl5-O10 = Cl5-O14 = Cl5-O4 = Cl5-O7
 1.43 with sigma of 0.01
 C146-C156
 1.5 with sigma of 0.02
 C113-C1 = C114-C113 = C96A-C1 = C96-C114
 1.54 with sigma of 0.01
 C32-C74 = C130-C74 = C19-C74 = C35-C74 = C16-C74 = C37-C74 = C35-C130 = C130-
 C37 = C37-C35 = C32-C16 = C16-C19
 2.51 with sigma of 0.03
 C48-C28 \\sim C62-C31 \\sim C48-C40 \\sim C62-C22 \\sim C28-C40 \\sim C31-C22
 with sigma of 0.04
 O44-O43 \\sim O67-O64 \\sim O44-O64 \\sim O67-O43 \\sim O44-O67 \\sim O43-O64
\\sim O68-O45 \\sim O68-O60
 \\sim O68-O17 \\sim O45-O60 \\sim O45-O17 \\sim O60-O17
 with sigma of 0.04
 O10-O4 \\sim O14-O7 \\sim O10-O7 \\sim O14-O4 \\sim O10-O14 \\sim O4-O7
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C19 \\sim C130 \\sim C32 \\sim C37 \\sim C35 \\sim C16: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C48 \\sim C28 \\sim C40 \\sim C62 \\sim C22 \\sim C31: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Cl47 \\sim O44 \\sim O67 \\sim O43 \\sim O64 \\sim Cl56 \\sim O68 \\sim O45
\\sim O17 \\sim O60: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C94 \\sim C115 \\sim C12 \\sim C156 \\sim C146 \\sim C151: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O14 \\sim O10 \\sim Cl5 \\sim O4 \\sim O7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C15) = Uanis(C129)
Uanis(C26) = Uanis(C51)
Uanis(Cl47) = Uanis(Cl56)
Uanis(O44) = Uanis(O68)
Uanis(C94) = Uanis(C12)
Uanis(C8) = Uanis(C126)
Uanis(C114) = Uanis(C1)
Uanis(C96) = Uanis(C96A)
4. Others
 1*[Sof(Cl47)+Sof(O44)+Sof(O67)+Sof(O43)+Sof(O64)]+1*[Sof(Cl56)+Sof(O68)+
 Sof(O45)+Sof(O17)+Sof(O60)]=1 with esd of 0
 Sof(Cl47)=Sof(O44)=Sof(O67)=Sof(O43)=Sof(O64)=FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C26)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C51)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C12)=Sof(H12C)=
 Sof(H12D)=Sof(C151)=Sof(H15C)=Sof(H15D)=Sof(H15E)=1-FVAR(3)
 Sof(C126)=Sof(H12A)=Sof(H12B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C156)=
 Sof(H15A)=Sof(H15B)=Sof(C146)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(3)
 Sof(Cl56)=Sof(O68)=Sof(O45)=Sof(O17)=Sof(O60)=FVAR(4)
 Sof(H11C)=Sof(H11D)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C96A)=Sof(H96D)=Sof(H96E)=
 Sof(H96F)=1-FVAR(5)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(H11A)=Sof(H11B)=Sof(C114)=
 Sof(H11E)=Sof(H11F)=FVAR(5)
 Fixed Sof: C129(0.5) C130(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C15(0.5)
 C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) Cl5(0.5) O10(0.5) O14(0.5) O4(0.5)
 O7(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C126(H12A,H12B), C94(H94A,H94B), C113(H11A,H11B), C113(H11C,
 H11D), C114(H11E,H11F), C115(H11G,H11H), C8(H8A,H8B), C12(H12C,H12D),
 C156(H15A,H15B), C1(H1A,H1B)
5.b Me refined with riding coordinates:
 C130(H13A,H13B,H13C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C19(H19A,H19B,
 H19C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C28(H28A,
 H28B,H28C), C40(H40A,H40B,H40C), C62(H62A,H62B,H62C), C22(H22A,H22B,H22C),
 C31(H31A,H31B,H31C)
5.c Aromatic/amide H refined with riding coordinates:
 C117(H117), C124(H124), C106(H106), C91(H91), C111(H111), C110(H110),
 C84(H84), C75(H75), C81(H81), C112(H112)
5.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C146(H14A,H14B,H14C), C151(H15C,H15D,H15E), C96A(H96D,
 H96E,H96F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.500000 0.47095(2) 0.250000 0.05233(17) Uani 1 2 d S T P . .
O86 O 0.52682(13) 0.58198(16) 0.32356(17) 0.0656(8) Uani 1 1 d . . . . .
O99 O 0.48370(12) 0.38237(16) 0.15470(16) 0.0607(7) Uani 1 1 d . . . . .
N123 N 0.57335(14) 0.36824(18) 0.25616(18) 0.0549(8) Uani 1 1 d . . . . .
N121 N 0.59714(15) 0.47708(16) 0.34547(19) 0.0524(8) Uani 1 1 d . . . . .
N131 N 0.49900(15) 0.2818(2) 0.0990(2) 0.0617(9) Uani 1 1 d . . . . .
N78 N 0.57486(15) 0.64500(19) 0.4187(2) 0.0608(9) Uani 1 1 d . . . . .
C103 C 0.60981(18) 0.5328(2) 0.3889(2) 0.0531(10) Uani 1 1 d . . . . .
C82 C 0.63328(16) 0.4241(2) 0.3550(2) 0.0520(9) Uani 1 1 d . . . . .
C87 C 0.65750(19) 0.5399(2) 0.4433(2) 0.0562(10) Uani 1 1 d . . . . .
C95 C 0.62048(17) 0.3650(2) 0.3058(2) 0.0548(9) Uani 1 1 d . . . . .
C122 C 0.62279(18) 0.6548(2) 0.4734(2) 0.0601(10) Uani 1 1 d . . . . .
C96 C 0.3532(11) 0.258(2) -0.0832(14) 0.125(8) Uani 0.60(4) 1 d D . P A 1
H96A H 0.320600 0.275358 -0.116957 0.188 Uiso 0.60(4) 1 calc R U P A 1
H96B H 0.357636 0.206324 -0.090469 0.188 Uiso 0.60(4) 1 calc R U P A 1
H96C H 0.383423 0.284814 -0.087287 0.188 Uiso 0.60(4) 1 calc R U P A 1
C90 C 0.66484(18) 0.6050(2) 0.4859(2) 0.0575(10) Uani 1 1 d . . . . .
C83 C 0.5310(2) 0.2201(2) 0.0987(2) 0.0633(11) Uani 1 1 d . . . . .
C79 C 0.56732(17) 0.5886(2) 0.3740(2) 0.0542(9) Uani 1 1 d . . . . .
C117 C 0.64535(19) 0.2560(2) 0.2598(2) 0.0639(11) Uani 1 1 d . . . . .
H117 H 0.669243 0.217490 0.261897 0.077 Uiso 1 1 calc R U . . .
C80 C 0.57918(19) 0.2083(2) 0.1501(2) 0.0604(10) Uani 1 1 d . . . . .
C97 C 0.56265(17) 0.3170(2) 0.2073(2) 0.0559(10) Uani 1 1 d . . . . .
C124 C 0.69476(19) 0.4834(2) 0.4522(3) 0.0608(11) Uani 1 1 d . . . . .
H124 H 0.727424 0.485026 0.488206 0.073 Uiso 1 1 calc R U . . .
C88 C 0.65838(18) 0.3099(2) 0.3103(2) 0.0611(10) Uani 1 1 d . . . . .
C106 C 0.7080(2) 0.3103(3) 0.3659(3) 0.0708(13) Uani 1 1 d . . . . .
H106 H 0.732629 0.272213 0.370258 0.085 Uiso 1 1 calc R U . . .
C107 C 0.4498(2) 0.2976(3) 0.0429(3) 0.0719(12) Uani 1 1 d . . . . .
H10A H 0.454929 0.284818 -0.000053 0.086 Uiso 1 1 calc R U . . .
H10B H 0.442526 0.350132 0.042073 0.086 Uiso 1 1 calc R U . . .
C91 C 0.6099(2) 0.1470(2) 0.1466(3) 0.0694(12) Uani 1 1 d . . . . .
H91 H 0.642128 0.138329 0.182061 0.083 Uiso 1 1 calc R U . . .
C108 C 0.68282(18) 0.4247(2) 0.4071(2) 0.0577(10) Uani 1 1 d . . . . .
C111 C 0.5148(2) 0.1704(3) 0.0451(3) 0.0753(13) Uani 1 1 d . . . . .
H111 H 0.481918 0.177344 0.010372 0.090 Uiso 1 1 calc R U . . .
C102 C 0.59727(18) 0.2595(2) 0.2066(2) 0.0584(10) Uani 1 1 d . . . . .
C132 C 0.51240(18) 0.3299(2) 0.1531(2) 0.0576(10) Uani 1 1 d . . . . .
C110 C 0.6776(2) 0.7271(3) 0.5671(3) 0.0793(15) Uani 1 1 d . . . . .
H110 H 0.681196 0.768600 0.594812 0.095 Uiso 1 1 calc R U . . .
C84 C 0.6301(2) 0.7161(3) 0.5153(3) 0.0788(14) Uani 1 1 d . . . . .
H84 H 0.602293 0.750213 0.508009 0.095 Uiso 1 1 calc R U . . .
C74 C 0.72050(19) 0.6793(3) 0.5801(2) 0.0716(12) Uani 1 1 d D . . . .
C75 C 0.7123(2) 0.6182(3) 0.5387(2) 0.0671(11) Uani 1 1 d . . . . .
H75 H 0.740089 0.583921 0.546808 0.080 Uiso 1 1 calc R U . . .
C126 C 0.5297(2) 0.6948(3) 0.4077(3) 0.0717(13) Uani 0.630(14) 1 d D . P B 1
H12A H 0.529804 0.714296 0.451391 0.086 Uiso 0.630(14) 1 calc R U P B 1
H12B H 0.496231 0.667998 0.387171 0.086 Uiso 0.630(14) 1 calc R U P B 1
C81 C 0.71941(19) 0.3650(3) 0.4121(3) 0.0690(12) Uani 1 1 d . . . . .
H81 H 0.751961 0.364138 0.448321 0.083 Uiso 1 1 calc R U . . .
C112 C 0.5457(3) 0.1119(3) 0.0421(3) 0.0814(15) Uani 1 1 d . . . . .
H112 H 0.533627 0.079947 0.004905 0.098 Uiso 1 1 calc R U . . .
C94 C 0.5330(10) 0.7573(10) 0.3615(15) 0.102(2) Uani 0.630(14) 1 d D U P B 1
H94A H 0.530836 0.737089 0.317232 0.123 Uiso 0.630(14) 1 calc R U P B 1
H94B H 0.567893 0.780844 0.380704 0.123 Uiso 0.630(14) 1 calc R U P B 1
C113 C 0.4018(2) 0.2563(4) 0.0482(3) 0.0864(16) Uani 1 1 d D . . . .
H11A H 0.395863 0.270853 0.090241 0.104 Uiso 0.60(4) 1 calc R U P A 1
H11B H 0.409906 0.203991 0.051304 0.104 Uiso 0.60(4) 1 calc R U P A 1
H11C H 0.394731 0.270158 0.089694 0.104 Uiso 0.40(4) 1 calc R U P A 2
H11D H 0.408120 0.203572 0.049062 0.104 Uiso 0.40(4) 1 calc R U P A 2
C114 C 0.3498(9) 0.269(2) -0.0120(11) 0.116(4) Uani 0.60(4) 1 d D . P A 1
H11E H 0.322270 0.236553 -0.006775 0.139 Uiso 0.60(4) 1 calc R U P A 1
H11F H 0.337900 0.319472 -0.009108 0.139 Uiso 0.60(4) 1 calc R U P A 1
C115 C 0.4744(12) 0.7945(14) 0.3496(18) 0.115(4) Uani 0.370(14) 1 d D U P B 2
H11G H 0.465327 0.802925 0.390705 0.138 Uiso 0.370(14) 1 calc R U P B 2
H11H H 0.447626 0.762355 0.318847 0.138 Uiso 0.370(14) 1 calc R U P B 2
C129 C 0.7730(2) 0.6950(3) 0.6371(3) 0.0873(17) Uani 0.5 1 d D . P C 1
C130 C 0.7950(6) 0.7682(7) 0.6190(8) 0.103(4) Uani 0.5 1 d D U P C 1
H13A H 0.802055 0.762676 0.576603 0.155 Uiso 0.5 1 calc R U P C 1
H13B H 0.768863 0.806577 0.614337 0.155 Uiso 0.5 1 calc R U P C 1
H13C H 0.827882 0.780982 0.654853 0.155 Uiso 0.5 1 calc R U P C 1
C35 C 0.7624(7) 0.7049(12) 0.7034(7) 0.124(5) Uani 0.5 1 d D U P C 1
H35A H 0.735872 0.742907 0.698195 0.186 Uiso 0.5 1 calc R U P C 1
H35B H 0.749231 0.659448 0.715722 0.186 Uiso 0.5 1 calc R U P C 1
H35C H 0.795218 0.718701 0.738770 0.186 Uiso 0.5 1 calc R U P C 1
C37 C 0.8148(7) 0.6350(9) 0.6471(11) 0.118(7) Uani 0.5 1 d D U P C 1
H37A H 0.822251 0.627668 0.605217 0.177 Uiso 0.5 1 calc R U P C 1
H37B H 0.847328 0.649169 0.682831 0.177 Uiso 0.5 1 calc R U P C 1
H37C H 0.801341 0.589916 0.659783 0.177 Uiso 0.5 1 calc R U P C 1
C15 C 0.7730(2) 0.6950(3) 0.6371(3) 0.0873(17) Uani 0.5 1 d D . P C 2
C19 C 0.7800(8) 0.7743(9) 0.6551(11) 0.153(7) Uani 0.5 1 d D U P C 2
H19A H 0.748426 0.792306 0.663534 0.229 Uiso 0.5 1 calc R U P C 2
H19B H 0.810928 0.780657 0.695628 0.229 Uiso 0.5 1 calc R U P C 2
H19C H 0.785163 0.801410 0.617917 0.229 Uiso 0.5 1 calc R U P C 2
C16 C 0.7699(8) 0.6509(13) 0.7015(8) 0.140(6) Uani 0.5 1 d D U P C 2
H16A H 0.765396 0.599268 0.690675 0.211 Uiso 0.5 1 calc R U P C 2
H16B H 0.802640 0.658239 0.739371 0.211 Uiso 0.5 1 calc R U P C 2
H16C H 0.739822 0.668326 0.713668 0.211 Uiso 0.5 1 calc R U P C 2
C32 C 0.8201(6) 0.6600(11) 0.6226(10) 0.112(6) Uani 0.5 1 d D U P C 2
H32A H 0.812392 0.608834 0.611439 0.168 Uiso 0.5 1 calc R U P C 2
H32B H 0.826056 0.684730 0.584760 0.168 Uiso 0.5 1 calc R U P C 2
H32C H 0.851821 0.663978 0.662471 0.168 Uiso 0.5 1 calc R U P C 2
Cl47 Cl 0.6904(2) 0.0913(2) 0.3764(3) 0.1217(11) Uani 0.492(2) 1 d D U P D 1
O44 O 0.6921(8) 0.0923(9) 0.3078(6) 0.177(4) Uani 0.492(2) 1 d D U P D 1
O67 O 0.7366(6) 0.1343(9) 0.4168(9) 0.191(6) Uani 0.492(2) 1 d D U P D 1
O43 O 0.6457(6) 0.1330(10) 0.3781(10) 0.214(6) Uani 0.492(2) 1 d D U P D 1
O64 O 0.6981(7) 0.0247(5) 0.4100(8) 0.157(5) Uani 0.492(2) 1 d D U P D 1
Cl56 Cl 0.7208(2) 0.0895(2) 0.3582(3) 0.1217(11) Uani 0.508(2) 1 d D U P E 2
O68 O 0.6683(5) 0.0646(10) 0.3134(8) 0.177(4) Uani 0.508(2) 1 d D U P E 2
O45 O 0.7395(5) 0.1359(7) 0.3158(7) 0.156(4) Uani 0.508(2) 1 d D U P E 2
O17 O 0.7571(6) 0.0329(6) 0.3836(9) 0.180(6) Uani 0.508(2) 1 d D U P E 2
O60 O 0.7044(8) 0.1358(10) 0.4044(8) 0.193(5) Uani 0.508(2) 1 d D U P E 2
C48 C 0.5959(9) -0.0378(8) 0.0753(17) 0.159(8) Uani 0.450(12) 1 d D U P F 1
H48A H 0.563751 -0.031134 0.036377 0.239 Uiso 0.450(12) 1 calc R U P F 1
H48B H 0.616884 -0.077317 0.066224 0.239 Uiso 0.450(12) 1 calc R U P F 1
H48C H 0.586191 -0.049599 0.114882 0.239 Uiso 0.450(12) 1 calc R U P F 1
C51 C 0.6286(3) 0.0325(3) 0.0883(4) 0.100(2) Uani 0.450(12) 1 d D . P F 1
C34 C 0.5937(2) 0.0983(3) 0.0915(3) 0.0771(14) Uani 1 1 d D . . . .
C28 C 0.6470(11) 0.0476(12) 0.0267(10) 0.158(7) Uani 0.450(12) 1 d D U P F 1
H28A H 0.667892 0.092229 0.034441 0.237 Uiso 0.450(12) 1 calc R U P F 1
H28B H 0.668696 0.007207 0.020853 0.237 Uiso 0.450(12) 1 calc R U P F 1
H28C H 0.616005 0.052924 -0.013875 0.237 Uiso 0.450(12) 1 calc R U P F 1
C40 C 0.6803(7) 0.0266(11) 0.1492(10) 0.153(8) Uani 0.450(12) 1 d D U P F 1
H40A H 0.699514 0.072566 0.155155 0.229 Uiso 0.450(12) 1 calc R U P F 1
H40B H 0.671720 0.015657 0.189735 0.229 Uiso 0.450(12) 1 calc R U P F 1
H40C H 0.702413 -0.012061 0.141078 0.229 Uiso 0.450(12) 1 calc R U P F 1
C62 C 0.6072(8) -0.0092(11) 0.0211(8) 0.158(7) Uani 0.550(12) 1 d D U P F 2
H62A H 0.571188 -0.026014 0.014702 0.237 Uiso 0.550(12) 1 calc R U P F 2
H62B H 0.606792 0.022764 -0.016014 0.237 Uiso 0.550(12) 1 calc R U P F 2
H62C H 0.629990 -0.050914 0.022178 0.237 Uiso 0.550(12) 1 calc R U P F 2
C26 C 0.6286(3) 0.0325(3) 0.0883(4) 0.100(2) Uani 0.550(12) 1 d D . P F 2
C22 C 0.6291(10) -0.0203(8) 0.1462(9) 0.156(6) Uani 0.550(12) 1 d D U P F 2
H22A H 0.593019 -0.037056 0.139327 0.233 Uiso 0.550(12) 1 calc R U P F 2
H22B H 0.651737 -0.061794 0.146199 0.233 Uiso 0.550(12) 1 calc R U P F 2
H22C H 0.642742 0.004981 0.189349 0.233 Uiso 0.550(12) 1 calc R U P F 2
C31 C 0.6852(5) 0.0591(10) 0.0988(13) 0.157(7) Uani 0.550(12) 1 d D U P F 2
H31A H 0.698613 0.085464 0.141401 0.236 Uiso 0.550(12) 1 calc R U P F 2
H31B H 0.708152 0.017502 0.099966 0.236 Uiso 0.550(12) 1 calc R U P F 2
H31C H 0.684954 0.091181 0.061774 0.236 Uiso 0.550(12) 1 calc R U P F 2
Cl5 Cl 0.4868(4) 0.4908(4) 0.4841(3) 0.159(3) Uani 0.5 1 d D U P G -1
O10 O 0.5427(6) 0.4853(12) 0.4907(13) 0.201(8) Uani 0.5 1 d D U P G -1
O14 O 0.4705(8) 0.5537(6) 0.4411(7) 0.177(5) Uani 0.5 1 d D U P G -1
O4 O 0.4807(10) 0.5068(11) 0.5468(7) 0.172(6) Uani 0.5 1 d D U P G -1
O7 O 0.4600(6) 0.4265(6) 0.4544(7) 0.154(4) Uani 0.5 1 d D U P G -1
C8 C 0.5297(2) 0.6948(3) 0.4077(3) 0.0717(13) Uani 0.370(14) 1 d D . P B 2
H8A H 0.528343 0.709965 0.452047 0.086 Uiso 0.370(14) 1 calc R U P B 2
H8B H 0.496738 0.667878 0.384583 0.086 Uiso 0.370(14) 1 calc R U P B 2
C12 C 0.5308(16) 0.7631(18) 0.366(3) 0.102(2) Uani 0.370(14) 1 d D U P B 2
H12C H 0.538473 0.750721 0.324918 0.123 Uiso 0.370(14) 1 calc R U P B 2
H12D H 0.557739 0.797862 0.393020 0.123 Uiso 0.370(14) 1 calc R U P B 2
C156 C 0.4897(6) 0.8152(8) 0.3506(10) 0.115(3) Uani 0.630(14) 1 d D U P B 1
H15A H 0.497147 0.856556 0.325329 0.138 Uiso 0.630(14) 1 calc R U P B 1
H15B H 0.488988 0.833084 0.394443 0.138 Uiso 0.630(14) 1 calc R U P B 1
C146 C 0.4357(6) 0.7806(10) 0.3104(8) 0.154(5) Uani 0.630(14) 1 d D U P B 1
H14A H 0.418834 0.762019 0.341689 0.231 Uiso 0.630(14) 1 calc R U P B 1
H14B H 0.441329 0.740838 0.282855 0.231 Uiso 0.630(14) 1 calc R U P B 1
H14C H 0.412891 0.817183 0.281223 0.231 Uiso 0.630(14) 1 calc R U P B 1
C151 C 0.4798(12) 0.8670(13) 0.3146(14) 0.154(6) Uani 0.370(14) 1 d D U P B 2
H15C H 0.515884 0.885471 0.334301 0.231 Uiso 0.370(14) 1 calc R U P B 2
H15D H 0.454776 0.902397 0.321178 0.231 Uiso 0.370(14) 1 calc R U P B 2
H15E H 0.471998 0.858595 0.266460 0.231 Uiso 0.370(14) 1 calc R U P B 2
C1 C 0.3542(16) 0.278(3) -0.0152(17) 0.116(4) Uani 0.40(4) 1 d D . P A 2
H1A H 0.320416 0.274602 -0.005940 0.139 Uiso 0.40(4) 1 calc R U P A 2
H1B H 0.358446 0.327180 -0.030204 0.139 Uiso 0.40(4) 1 calc R U P A 2
C96A C 0.356(2) 0.221(3) -0.069(3) 0.125(8) Uani 0.40(4) 1 d D . P A 2
H96D H 0.321257 0.218117 -0.103701 0.188 Uiso 0.40(4) 1 calc R U P A 2
H96E H 0.365297 0.173553 -0.047152 0.188 Uiso 0.40(4) 1 calc R U P A 2
H96F H 0.382565 0.235383 -0.088638 0.188 Uiso 0.40(4) 1 calc R 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
Eu1 O86 2.505(3) 2_655 ?
Eu1 O86 2.505(3) . ?
Eu1 O99 2.492(3) . ?
Eu1 O99 2.492(3) 2_655 ?
Eu1 N123 2.680(3) 2_655 ?
Eu1 N123 2.680(3) . ?
Eu1 N121 2.687(4) 2_655 ?
Eu1 N121 2.687(4) . ?
O86 C79 1.235(5) . ?
O99 C132 1.235(5) . ?
N123 C95 1.335(6) . ?
N123 C97 1.345(5) . ?
N121 C103 1.333(5) . ?
N121 C82 1.332(5) . ?
N131 C83 1.415(6) . ?
N131 C107 1.466(7) . ?
N131 C132 1.382(5) . ?
N78 C122 1.410(6) . ?
N78 C79 1.361(5) . ?
N78 C126 1.462(6) . ?
N78 C8 1.462(6) . ?
C103 C87 1.397(7) . ?
C103 C79 1.477(6) . ?
C82 C95 1.452(6) . ?
C82 C108 1.401(6) . ?
C87 C90 1.461(6) . ?
C87 C124 1.401(6) . ?
C95 C88 1.406(6) . ?
C122 C90 1.398(6) . ?
C122 C84 1.397(7) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C96 C114 1.534(10) . ?
C90 C75 1.393(7) . ?
C83 C80 1.386(7) . ?
C83 C111 1.395(6) . ?
C117 H117 0.9400 . ?
C117 C88 1.401(6) . ?
C117 C102 1.386(7) . ?
C80 C91 1.404(7) . ?
C80 C102 1.458(6) . ?
C97 C102 1.402(6) . ?
C97 C132 1.454(7) . ?
C124 H124 0.9400 . ?
C124 C108 1.395(6) . ?
C88 C106 1.437(7) . ?
C106 H106 0.9400 . ?
C106 C81 1.355(7) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 C113 1.517(8) . ?
C91 H91 0.9400 . ?
C91 C34 1.406(7) . ?
C108 C81 1.442(6) . ?
C111 H111 0.9400 . ?
C111 C112 1.362(8) . ?
C110 H110 0.9400 . ?
C110 C84 1.377(8) . ?
C110 C74 1.390(8) . ?
C84 H84 0.9400 . ?
C74 C75 1.386(6) . ?
C74 C129 1.530(5) . ?
C74 C15 1.530(5) . ?
C75 H75 0.9400 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 C94 1.519(9) . ?
C81 H81 0.9400 . ?
C112 H112 0.9400 . ?
C112 C34 1.370(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 C156 1.523(9) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 C114 1.546(9) . ?
C113 C1 1.545(10) . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 C12 1.531(10) . ?
C115 C151 1.544(10) . ?
C129 C130 1.559(9) . ?
C129 C35 1.515(15) . ?
C129 C37 1.525(9) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C130 H13C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C15 C19 1.497(16) . ?
C15 C16 1.595(18) . ?
C15 C32 1.522(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
Cl47 O44 1.447(9) . ?
Cl47 O67 1.466(9) . ?
Cl47 O43 1.421(9) . ?
Cl47 O64 1.388(8) . ?
Cl56 O68 1.470(9) . ?
Cl56 O45 1.430(8) . ?
Cl56 O17 1.394(8) . ?
Cl56 O60 1.458(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 C51 1.526(9) . ?
C51 C34 1.536(5) . ?
C51 C28 1.547(7) . ?
C51 C40 1.533(7) . ?
C34 C26 1.536(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C62 C26 1.531(9) . ?
C26 C22 1.545(9) . ?
C26 C31 1.525(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
Cl5 O10 1.447(10) . ?
Cl5 O14 1.435(9) . ?
Cl5 O4 1.403(8) . ?
Cl5 O7 1.409(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C12 1.527(10) . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C156 H15A 0.9800 . ?
C156 H15B 0.9800 . ?
C156 C146 1.537(9) . ?
C146 H14A 0.9700 . ?
C146 H14B 0.9700 . ?
C146 H14C 0.9700 . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C151 H15E 0.9700 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C96A 1.536(10) . ?
C96A H96D 0.9700 . ?
C96A H96E 0.9700 . ?
C96A H96F 0.9700 . ?

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
O86 Eu1 O86 71.47(15) . 2_655 ?
O86 Eu1 N123 119.13(10) 2_655 2_655 ?
O86 Eu1 N123 119.13(10) . . ?
O86 Eu1 N123 130.73(11) . 2_655 ?
O86 Eu1 N123 130.73(11) 2_655 . ?
O86 Eu1 N121 115.34(10) 2_655 . ?
O86 Eu1 N121 60.27(10) . . ?
O86 Eu1 N121 115.34(10) . 2_655 ?
O86 Eu1 N121 60.28(10) 2_655 2_655 ?
O99 Eu1 O86 163.12(12) . . ?
O99 Eu1 O86 95.73(11) 2_655 . ?
O99 Eu1 O86 163.12(11) 2_655 2_655 ?
O99 Eu1 O86 95.73(11) . 2_655 ?
O99 Eu1 O99 98.78(15) . 2_655 ?
O99 Eu1 N123 64.85(11) . 2_655 ?
O99 Eu1 N123 60.75(10) 2_655 2_655 ?
O99 Eu1 N123 60.75(10) . . ?
O99 Eu1 N123 64.85(11) 2_655 . ?
O99 Eu1 N121 64.26(10) 2_655 . ?
O99 Eu1 N121 119.25(10) . . ?
O99 Eu1 N121 64.26(10) . 2_655 ?
O99 Eu1 N121 119.25(10) 2_655 2_655 ?
N123 Eu1 N123 90.86(14) 2_655 . ?
N123 Eu1 N121 59.39(10) 2_655 2_655 ?
N123 Eu1 N121 124.59(10) . 2_655 ?
N123 Eu1 N121 59.39(10) . . ?
N123 Eu1 N121 124.59(10) 2_655 . ?
N121 Eu1 N121 175.21(13) 2_655 . ?
C79 O86 Eu1 126.3(3) . . ?
C132 O99 Eu1 125.8(3) . . ?
C95 N123 Eu1 123.2(3) . . ?
C95 N123 C97 117.7(4) . . ?
C97 N123 Eu1 119.1(3) . . ?
C103 N121 Eu1 120.0(3) . . ?
C82 N121 Eu1 123.1(3) . . ?
C82 N121 C103 116.8(4) . . ?
C83 N131 C107 122.1(4) . . ?
C132 N131 C83 121.4(4) . . ?
C132 N131 C107 116.5(4) . . ?
C122 N78 C126 121.3(4) . . ?
C122 N78 C8 121.3(4) . . ?
C79 N78 C122 122.6(4) . . ?
C79 N78 C126 116.1(4) . . ?
C79 N78 C8 116.1(4) . . ?
N121 C103 C87 125.4(4) . . ?
N121 C103 C79 112.6(4) . . ?
C87 C103 C79 122.0(4) . . ?
N121 C82 C95 116.8(4) . . ?
N121 C82 C108 123.6(4) . . ?
C108 C82 C95 119.6(4) . . ?
C103 C87 C90 118.1(4) . . ?
C103 C87 C124 116.7(4) . . ?
C124 C87 C90 125.2(4) . . ?
N123 C95 C82 117.0(4) . . ?
N123 C95 C88 123.3(4) . . ?
C88 C95 C82 119.6(4) . . ?
C90 C122 N78 121.2(4) . . ?
C90 C122 C84 118.1(4) . . ?
C84 C122 N78 120.7(4) . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C114 C96 H96A 109.5 . . ?
C114 C96 H96B 109.5 . . ?
C114 C96 H96C 109.5 . . ?
C122 C90 C87 118.9(4) . . ?
C75 C90 C87 121.7(4) . . ?
C75 C90 C122 119.4(4) . . ?
C80 C83 N131 121.4(4) . . ?
C80 C83 C111 118.6(4) . . ?
C111 C83 N131 120.0(5) . . ?
O86 C79 N78 123.2(4) . . ?
O86 C79 C103 119.9(4) . . ?
N78 C79 C103 116.9(4) . . ?
C88 C117 H117 119.9 . . ?
C102 C117 H117 119.9 . . ?
C102 C117 C88 120.1(4) . . ?
C83 C80 C91 119.1(4) . . ?
C83 C80 C102 119.9(4) . . ?
C91 C80 C102 121.0(4) . . ?
N123 C97 C102 124.0(4) . . ?
N123 C97 C132 112.7(4) . . ?
C102 C97 C132 123.3(4) . . ?
C87 C124 H124 120.4 . . ?
C108 C124 C87 119.2(4) . . ?
C108 C124 H124 120.4 . . ?
C95 C88 C106 119.5(4) . . ?
C117 C88 C95 117.6(4) . . ?
C117 C88 C106 122.9(4) . . ?
C88 C106 H106 119.7 . . ?
C81 C106 C88 120.5(4) . . ?
C81 C106 H106 119.7 . . ?
N131 C107 H10A 109.0 . . ?
N131 C107 H10B 109.0 . . ?
N131 C107 C113 113.0(4) . . ?
H10A C107 H10B 107.8 . . ?
C113 C107 H10A 109.0 . . ?
C113 C107 H10B 109.0 . . ?
C80 C91 H91 119.2 . . ?
C80 C91 C34 121.7(5) . . ?
C34 C91 H91 119.2 . . ?
C82 C108 C81 119.1(4) . . ?
C124 C108 C82 118.3(4) . . ?
C124 C108 C81 122.6(4) . . ?
C83 C111 H111 119.3 . . ?
C112 C111 C83 121.4(5) . . ?
C112 C111 H111 119.3 . . ?
C117 C102 C80 125.9(4) . . ?
C117 C102 C97 117.3(4) . . ?
C97 C102 C80 116.8(4) . . ?
O99 C132 N131 121.7(4) . . ?
O99 C132 C97 121.3(4) . . ?
N131 C132 C97 117.0(4) . . ?
C84 C110 H110 118.7 . . ?
C84 C110 C74 122.5(5) . . ?
C74 C110 H110 118.7 . . ?
C122 C84 H84 119.6 . . ?
C110 C84 C122 120.7(5) . . ?
C110 C84 H84 119.6 . . ?
C110 C74 C75 116.0(4) . . ?
C110 C74 C129 120.6(4) . . ?
C110 C74 C15 120.6(4) . . ?
C75 C74 C129 123.4(5) . . ?
C75 C74 C15 123.4(5) . . ?
C90 C75 H75 118.4 . . ?
C74 C75 C90 123.1(5) . . ?
C74 C75 H75 118.4 . . ?
N78 C126 H12A 109.5 . . ?
N78 C126 H12B 109.5 . . ?
N78 C126 C94 110.6(7) . . ?
H12A C126 H12B 108.1 . . ?
C94 C126 H12A 109.5 . . ?
C94 C126 H12B 109.5 . . ?
C106 C81 C108 121.5(4) . . ?
C106 C81 H81 119.2 . . ?
C108 C81 H81 119.2 . . ?
C111 C112 H112 118.9 . . ?
C111 C112 C34 122.1(5) . . ?
C34 C112 H112 118.9 . . ?
C126 C94 H94A 108.6 . . ?
C126 C94 H94B 108.6 . . ?
C126 C94 C156 114.9(12) . . ?
H94A C94 H94B 107.5 . . ?
C156 C94 H94A 108.6 . . ?
C156 C94 H94B 108.6 . . ?
C107 C113 H11A 108.7 . . ?
C107 C113 H11B 108.7 . . ?
C107 C113 H11C 110.5 . . ?
C107 C113 H11D 110.5 . . ?
C107 C113 C114 114.1(15) . . ?
C107 C113 C1 106(2) . . ?
H11A C113 H11B 107.6 . . ?
H11C C113 H11D 108.7 . . ?
C114 C113 H11A 108.7 . . ?
C114 C113 H11B 108.7 . . ?
C1 C113 H11C 110.5 . . ?
C1 C113 H11D 110.5 . . ?
C96 C114 C113 116(2) . . ?
C96 C114 H11E 108.2 . . ?
C96 C114 H11F 108.2 . . ?
C113 C114 H11E 108.2 . . ?
C113 C114 H11F 108.2 . . ?
H11E C114 H11F 107.4 . . ?
H11G C115 H11H 109.4 . . ?
C12 C115 H11G 111.5 . . ?
C12 C115 H11H 111.5 . . ?
C12 C115 C151 101.2(17) . . ?
C151 C115 H11G 111.5 . . ?
C151 C115 H11H 111.5 . . ?
C74 C129 C130 106.9(7) . . ?
C35 C129 C74 109.6(8) . . ?
C35 C129 C130 108.5(9) . . ?
C35 C129 C37 108.0(11) . . ?
C37 C129 C74 113.9(9) . . ?
C37 C129 C130 109.8(10) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C35 H35A 109.5 . . ?
C129 C35 H35B 109.5 . . ?
C129 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C129 C37 H37A 109.5 . . ?
C129 C37 H37B 109.5 . . ?
C129 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C74 C15 C16 105.8(8) . . ?
C19 C15 C74 112.5(8) . . ?
C19 C15 C16 108.4(11) . . ?
C19 C15 C32 114.7(11) . . ?
C32 C15 C74 111.2(9) . . ?
C32 C15 C16 103.4(11) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O44 Cl47 O67 105.5(11) . . ?
O43 Cl47 O44 108.6(10) . . ?
O43 Cl47 O67 104.1(10) . . ?
O64 Cl47 O44 117.6(10) . . ?
O64 Cl47 O67 103.1(10) . . ?
O64 Cl47 O43 116.3(11) . . ?
O45 Cl56 O68 103.9(9) . . ?
O45 Cl56 O60 108.0(10) . . ?
O17 Cl56 O68 113.6(10) . . ?
O17 Cl56 O45 109.8(9) . . ?
O17 Cl56 O60 120.1(11) . . ?
O60 Cl56 O68 99.9(10) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C48 H48A 109.5 . . ?
C51 C48 H48B 109.5 . . ?
C51 C48 H48C 109.5 . . ?
C48 C51 C34 110.6(11) . . ?
C48 C51 C28 108.8(13) . . ?
C48 C51 C40 112.9(12) . . ?
C34 C51 C28 105.0(9) . . ?
C40 C51 C34 113.9(7) . . ?
C40 C51 C28 105.0(13) . . ?
C91 C34 C51 120.6(5) . . ?
C91 C34 C26 120.6(5) . . ?
C112 C34 C91 117.1(4) . . ?
C112 C34 C51 122.3(5) . . ?
C112 C34 C26 122.3(5) . . ?
C51 C28 H28A 109.5 . . ?
C51 C28 H28B 109.5 . . ?
C51 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C51 C40 H40A 109.5 . . ?
C51 C40 H40B 109.5 . . ?
C51 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C26 C62 H62A 109.5 . . ?
C26 C62 H62B 109.5 . . ?
C26 C62 H62C 109.5 . . ?
C34 C26 C22 107.6(8) . . ?
C62 C26 C34 112.7(8) . . ?
C62 C26 C22 108.0(11) . . ?
C31 C26 C34 108.9(8) . . ?
C31 C26 C62 109.8(11) . . ?
C31 C26 C22 109.7(12) . . ?
C26 C22 H22A 109.5 . . ?
C26 C22 H22B 109.5 . . ?
C26 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 Cl5 O10 101.6(12) . . ?
O4 Cl5 O10 111.1(11) . . ?
O4 Cl5 O14 108.2(10) . . ?
O4 Cl5 O7 112.7(11) . . ?
O7 Cl5 O10 109.6(11) . . ?
O7 Cl5 O14 113.0(9) . . ?
N78 C8 H8A 108.4 . . ?
N78 C8 H8B 108.4 . . ?
N78 C8 C12 115.5(12) . . ?
H8A C8 H8B 107.5 . . ?
C12 C8 H8A 108.4 . . ?
C12 C8 H8B 108.4 . . ?
C115 C12 H12C 111.0 . . ?
C115 C12 H12D 111.0 . . ?
C8 C12 C115 103.6(16) . . ?
C8 C12 H12C 111.0 . . ?
C8 C12 H12D 111.0 . . ?
H12C C12 H12D 109.0 . . ?
C94 C156 H15A 110.0 . . ?
C94 C156 H15B 110.0 . . ?
C94 C156 C146 108.4(18) . . ?
H15A C156 H15B 108.4 . . ?
C146 C156 H15A 110.0 . . ?
C146 C156 H15B 110.0 . . ?
C156 C146 H14A 109.5 . . ?
C156 C146 H14B 109.5 . . ?
C156 C146 H14C 109.5 . . ?
H14A C146 H14B 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C115 C151 H15C 109.5 . . ?
C115 C151 H15D 109.5 . . ?
C115 C151 H15E 109.5 . . ?
H15C C151 H15D 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C113 C1 H1A 111.0 . . ?
C113 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C96A C1 C113 104(3) . . ?
C96A C1 H1A 111.0 . . ?
C96A C1 H1B 111.0 . . ?
C1 C96A H96D 109.5 . . ?
C1 C96A H96E 109.5 . . ?
C1 C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 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 O86 C79 N78 -167.8(3) . . . . ?
Eu1 O86 C79 C103 10.6(6) . . . . ?
Eu1 O99 C132 N131 177.3(3) . . . . ?
Eu1 O99 C132 C97 -4.3(6) . . . . ?
Eu1 N123 C95 C82 -5.3(5) . . . . ?
Eu1 N123 C95 C88 178.0(3) . . . . ?
Eu1 N123 C97 C102 -177.8(3) . . . . ?
Eu1 N123 C97 C132 5.3(5) . . . . ?
Eu1 N121 C103 C87 175.7(3) . . . . ?
Eu1 N121 C103 C79 -4.3(5) . . . . ?
Eu1 N121 C82 C95 6.9(5) . . . . ?
Eu1 N121 C82 C108 -176.1(3) . . . . ?
N123 C95 C88 C117 -0.2(7) . . . . ?
N123 C95 C88 C106 -179.4(4) . . . . ?
N123 C97 C102 C117 -0.2(7) . . . . ?
N123 C97 C102 C80 179.5(4) . . . . ?
N123 C97 C132 O99 -1.1(6) . . . . ?
N123 C97 C132 N131 177.3(4) . . . . ?
N121 C103 C87 C90 179.8(4) . . . . ?
N121 C103 C87 C124 0.1(7) . . . . ?
N121 C103 C79 O86 -3.4(6) . . . . ?
N121 C103 C79 N78 175.1(4) . . . . ?
N121 C82 C95 N123 -1.1(6) . . . . ?
N121 C82 C95 C88 175.7(4) . . . . ?
N121 C82 C108 C124 1.0(7) . . . . ?
N121 C82 C108 C81 -179.0(4) . . . . ?
N131 C83 C80 C91 -178.8(4) . . . . ?
N131 C83 C80 C102 1.0(7) . . . . ?
N131 C83 C111 C112 177.7(5) . . . . ?
N131 C107 C113 C114 -177.4(15) . . . . ?
N131 C107 C113 C1 -178.6(19) . . . . ?
N78 C122 C90 C87 -3.2(7) . . . . ?
N78 C122 C90 C75 177.5(4) . . . . ?
N78 C122 C84 C110 -177.6(5) . . . . ?
N78 C126 C94 C156 -176.1(18) . . . . ?
N78 C8 C12 C115 168(2) . . . . ?
C103 N121 C82 C95 -177.3(4) . . . . ?
C103 N121 C82 C108 -0.3(6) . . . . ?
C103 C87 C90 C122 4.2(7) . . . . ?
C103 C87 C90 C75 -176.5(4) . . . . ?
C103 C87 C124 C108 0.5(7) . . . . ?
C82 N121 C103 C87 -0.2(7) . . . . ?
C82 N121 C103 C79 179.8(4) . . . . ?
C82 C95 C88 C117 -176.8(4) . . . . ?
C82 C95 C88 C106 4.0(7) . . . . ?
C82 C108 C81 C106 3.0(8) . . . . ?
C87 C103 C79 O86 176.6(4) . . . . ?
C87 C103 C79 N78 -4.9(6) . . . . ?
C87 C90 C75 C74 -179.9(5) . . . . ?
C87 C124 C108 C82 -1.0(7) . . . . ?
C87 C124 C108 C81 178.9(5) . . . . ?
C95 N123 C97 C102 1.9(6) . . . . ?
C95 N123 C97 C132 -174.9(4) . . . . ?
C95 C82 C108 C124 177.9(4) . . . . ?
C95 C82 C108 C81 -2.1(7) . . . . ?
C95 C88 C106 C81 -3.1(8) . . . . ?
C122 N78 C79 O86 -175.4(4) . . . . ?
C122 N78 C79 C103 6.1(6) . . . . ?
C122 N78 C126 C94 90.6(15) . . . . ?
C122 N78 C8 C12 86(3) . . . . ?
C122 C90 C75 C74 -0.6(8) . . . . ?
C90 C87 C124 C108 -179.1(4) . . . . ?
C90 C122 C84 C110 0.4(8) . . . . ?
C83 N131 C107 C113 83.9(6) . . . . ?
C83 N131 C132 O99 -177.5(4) . . . . ?
C83 N131 C132 C97 4.0(6) . . . . ?
C83 C80 C91 C34 1.6(7) . . . . ?
C83 C80 C102 C117 -177.1(5) . . . . ?
C83 C80 C102 C97 3.2(6) . . . . ?
C83 C111 C112 C34 0.8(9) . . . . ?
C79 N78 C122 C90 -2.3(7) . . . . ?
C79 N78 C122 C84 175.7(5) . . . . ?
C79 N78 C126 C94 -90.5(15) . . . . ?
C79 N78 C8 C12 -95(3) . . . . ?
C79 C103 C87 C90 -0.2(7) . . . . ?
C79 C103 C87 C124 -179.9(4) . . . . ?
C117 C88 C106 C81 177.7(5) . . . . ?
C80 C83 C111 C112 -1.2(8) . . . . ?
C80 C91 C34 C112 -1.9(8) . . . . ?
C80 C91 C34 C51 178.7(5) . . . . ?
C80 C91 C34 C26 178.7(5) . . . . ?
C97 N123 C95 C82 175.0(4) . . . . ?
C97 N123 C95 C88 -1.7(6) . . . . ?
C124 C87 C90 C122 -176.1(5) . . . . ?
C124 C87 C90 C75 3.1(8) . . . . ?
C124 C108 C81 C106 -176.9(5) . . . . ?
C88 C117 C102 C80 178.5(4) . . . . ?
C88 C117 C102 C97 -1.8(7) . . . . ?
C88 C106 C81 C108 -0.4(9) . . . . ?
C107 N131 C83 C80 175.9(4) . . . . ?
C107 N131 C83 C111 -2.9(7) . . . . ?
C107 N131 C132 O99 1.7(6) . . . . ?
C107 N131 C132 C97 -176.7(4) . . . . ?
C107 C113 C114 C96 52(3) . . . . ?
C107 C113 C1 C96A 89(4) . . . . ?
C91 C80 C102 C117 2.7(7) . . . . ?
C91 C80 C102 C97 -176.9(4) . . . . ?
C91 C34 C26 C62 -173.9(12) . . . . ?
C91 C34 C26 C22 67.1(12) . . . . ?
C91 C34 C26 C31 -51.7(13) . . . . ?
C108 C82 C95 N123 -178.2(4) . . . . ?
C108 C82 C95 C88 -1.4(6) . . . . ?
C111 C83 C80 C91 0.0(7) . . . . ?
C111 C83 C80 C102 179.8(4) . . . . ?
C111 C112 C34 C91 0.7(9) . . . . ?
C111 C112 C34 C51 -179.9(6) . . . . ?
C111 C112 C34 C26 -179.9(6) . . . . ?
C102 C117 C88 C95 2.0(7) . . . . ?
C102 C117 C88 C106 -178.8(5) . . . . ?
C102 C80 C91 C34 -178.3(5) . . . . ?
C102 C97 C132 O99 -178.0(4) . . . . ?
C102 C97 C132 N131 0.5(6) . . . . ?
C132 N131 C83 C80 -4.8(7) . . . . ?
C132 N131 C83 C111 176.4(4) . . . . ?
C132 N131 C107 C113 -95.4(5) . . . . ?
C132 C97 C102 C117 176.3(4) . . . . ?
C132 C97 C102 C80 -4.0(6) . . . . ?
C110 C74 C75 C90 1.7(8) . . . . ?
C110 C74 C129 C130 -61.9(9) . . . . ?
C110 C74 C129 C35 55.6(11) . . . . ?
C110 C74 C129 C37 176.7(10) . . . . ?
C110 C74 C15 C19 -22.9(13) . . . . ?
C110 C74 C15 C16 95.2(11) . . . . ?
C110 C74 C15 C32 -153.2(10) . . . . ?
C84 C122 C90 C87 178.8(5) . . . . ?
C84 C122 C90 C75 -0.5(7) . . . . ?
C84 C110 C74 C75 -1.7(9) . . . . ?
C84 C110 C74 C129 178.3(6) . . . . ?
C84 C110 C74 C15 178.3(6) . . . . ?
C74 C110 C84 C122 0.7(10) . . . . ?
C75 C74 C129 C130 118.2(8) . . . . ?
C75 C74 C129 C35 -124.4(10) . . . . ?
C75 C74 C129 C37 -3.3(12) . . . . ?
C75 C74 C15 C19 157.1(12) . . . . ?
C75 C74 C15 C16 -84.7(11) . . . . ?
C75 C74 C15 C32 26.9(12) . . . . ?
C126 N78 C122 C90 176.6(4) . . . . ?
C126 N78 C122 C84 -5.5(7) . . . . ?
C126 N78 C79 O86 5.7(6) . . . . ?
C126 N78 C79 C103 -172.8(4) . . . . ?
C126 C94 C156 C146 -67(3) . . . . ?
C112 C34 C26 C62 6.7(13) . . . . ?
C112 C34 C26 C22 -112.2(11) . . . . ?
C112 C34 C26 C31 128.9(12) . . . . ?
C129 C74 C75 C90 -178.4(5) . . . . ?
C15 C74 C75 C90 -178.4(5) . . . . ?
C48 C51 C34 C91 128.6(14) . . . . ?
C48 C51 C34 C112 -50.8(15) . . . . ?
C28 C51 C34 C91 -114.2(12) . . . . ?
C28 C51 C34 C112 66.5(13) . . . . ?
C40 C51 C34 C91 0.2(15) . . . . ?
C40 C51 C34 C112 -179.1(14) . . . . ?
C8 N78 C122 C90 176.6(4) . . . . ?
C8 N78 C122 C84 -5.5(7) . . . . ?
C8 N78 C79 O86 5.7(6) . . . . ?
C8 N78 C79 C103 -172.8(4) . . . . ?
C151 C115 C12 C8 174(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.443 0.750 168.4 22.1 '2 H2O'
2 0.000 0.557 0.250 168.4 24.1 '2 H2O'
3 0.151 0.030 0.208 117.1 21.1 '2 H2O'
4 0.151 0.970 0.708 117.1 21.5 '2 H2O'
5 0.349 0.530 0.292 117.1 21.8 '2 H2O'
6 0.349 0.470 0.792 117.1 22.2 '2 H2O'
7 0.500 -0.057 0.750 168.4 22.1 '2 H2O'
8 0.500 0.057 0.250 168.4 24.1 '2 H2O'
9 0.651 0.470 0.708 117.1 21.5 '2 H2O'
10 0.651 0.530 0.208 117.1 21.1 '2 H2O'
11 0.849 0.030 0.292 117.1 21.8 '2 H2O'
12 0.849 -0.030 0.792 117.1 22.2 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z_ccdc1_amended
_database_code_depnum_ccdc_archive 'CCDC 2512427'
loop_
_audit_author_name
_audit_author_address
'Fengxin Gao'
;Zhejiang University
China
;
_audit_update_record             
;
2026-03-15 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2026-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C42 H46 Er N7 O11), 3(C H4 O), 4(C H Cl3)'
_chemical_formula_sum            'C343 H384 Cl12 Er8 N56 O91'
_chemical_formula_weight         8510.52
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7123(3)
_cell_length_b                   34.4168(11)
_cell_length_c                   24.4695(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.404(2)
_cell_angle_gamma                90
_cell_volume                     8994.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      50.408
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    4.857
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4310
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1901
_diffrn_reflns_av_unetI/netI     0.1821
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51709
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        54.998
_diffrn_reflns_theta_max         54.998
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5822
_reflns_number_total             11250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B(?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         11250
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.003
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C55, C55A}
2. Restrained distances
 C77-C55 = C77-C55A = C55-C116 = C55A-C5 = C116-C109 = C5-C6
 1.53 with sigma of 0.01
 O124-N132 = O1-N1 = O89-N132 = O89A-N1 = O111-N8A = O4-N8 = O2-N8 = O115-N8A
 1.24 with sigma of 0.01
 O60A-N1 = O60-N132 = O3-N8A = O141-N8
 1.2 with sigma of 0.01
 Cl4-C1 = Cl5A-C1A = Cl5-C1 = Cl3A-C1A = Cl4A-C1A = Cl3-C1
 1.78 with sigma of 0.01
 O117-C107
 1.42 with sigma of 0.01
 Er1-N132 \\sim Er1-N1
 with sigma of 0.04
 O60-O89 \\sim O60A-O89A \\sim O60-O124 \\sim O60A-O1 \\sim O89-O124 \\sim
O89A-O1
 with sigma of 0.03
 Er1-N8 \\sim Er1-N8A
 with sigma of 0.04
 O141-O115 \\sim O3-O4 \\sim O141-O111 \\sim O3-O2 \\sim O115-O111 \\sim O4-O2
 with sigma of 0.04
 Er1-O111 \\sim Er1-O4 \\sim Er1-O115 \\sim Er1-O2 \\sim Er1-O124 \\sim Er1-O1
\\sim Er1-O89A \\sim Er1-O89
 with sigma of 0.01
3. Restrained planarity
 O124, N132, O89, O60
 with sigma of 0.1
 O111, N8, O141, O115
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C109 \\sim C6 \\sim C116 \\sim C5 \\sim C55A \\sim C55: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C227 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl3 \\sim Cl4A \\sim Cl3A \\sim Cl5 \\sim Cl5A \\sim Cl4: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N132 \\sim O60 \\sim O89 \\sim O124 \\sim O1 \\sim N1 \\sim O60A \\sim O89A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O111 \\sim O4 \\sim N8 \\sim N8A \\sim O3 \\sim O141 \\sim O2 \\sim O115:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C55) = Uanis(C55A)
Uanis(C1) = Uanis(C1A)
Uanis(C5) = Uanis(C116)
Uanis(Cl3) = Uanis(Cl4A)
Uanis(N132) = Uanis(N1)
Uanis(N8A) = Uanis(N8)
Uanis(C6) = Uanis(C109)
5. Others
 Sof(Cl5A)=Sof(C1A)=Sof(H1A)=Sof(Cl3A)=Sof(Cl4A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=FVAR(1)
 Sof(O1)=Sof(N1)=Sof(O60A)=Sof(O89A)=1-FVAR(2)
 Sof(N132)=Sof(O60)=Sof(O89)=Sof(O124)=FVAR(2)
 Sof(O2)=Sof(O3)=Sof(N8A)=Sof(O4)=1-FVAR(3)
 Sof(N8)=Sof(O141)=Sof(O115)=Sof(O111)=FVAR(3)
 Sof(H77C)=Sof(H77D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(4)
 Sof(H77A)=Sof(H77B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C109)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C116)=Sof(H11A)=Sof(H11B)=FVAR(4)
 Fixed Sof: O117(0.75) H117(0.75) C107(0.75) H10D(0.75) H10E(0.75) H10F(0.75)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C12(H12A,H12B), C15(H15A,H15B), C227(H22A,H22B), C232(H23A,
 H23B), C221(H22C,H22D), C155(H15C,H15D), C85(H85A,H85B), C87(H87A,H87B),
 C77(H77A,H77B), C77(H77C,H77D), C55(H55A,H55B), C116(H11A,H11B), C55A(H55C,
 H55D), C5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C159(H159), C206(H206), C214(H214), C187(H187), C215(H215), C191(H191),
 C218(H218), C16(H16), C3(H3), C9(H9), C19(H19), C129(H129), C134(H134),
 C136(H136), C235(H235), C236(H236), C222(H222), C145(H145), C88(H88), C65(H65)
6.d Idealised Me refined as rotating group:
 C148(H14A,H14B,H14C), C143(H14D,H14E,H14F), C69(H69A,H69B,H69C), C67(H67A,
 H67B,H67C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C53(H53A,H53B,H53C),
 C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C27(H27A,H27B,
 H27C), C47(H47A,H47B,H47C), C36(H36A,H36B,H36C), C98(H98A,H98B,H98C),
 C126(H12C,H12D,H12E), C109(H10A,H10B,H10C), C107(H10D,H10E,H10F), C6(H6A,H6B,
 H6C)
6.e Idealised tetrahedral OH refined as rotating group:
 O117(H117)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.14652(7) 0.37665(2) 0.54531(3) 0.0588(3) Uani 1 1 d D . . . .
Er16 Er 0.68711(7) 0.33096(2) 0.86590(3) 0.0574(3) Uani 1 1 d . . . . .
O179 O 0.4894(8) 0.3643(3) 0.8769(3) 0.059(2) Uani 1 1 d . . . . .
O216 O 0.8314(8) 0.2782(2) 0.8608(3) 0.063(2) Uani 1 1 d . . . . .
O204 O 0.5571(8) 0.2852(2) 0.8120(4) 0.068(3) Uani 1 1 d . . . . .
O198 O 0.3354(8) 0.3406(3) 0.5294(4) 0.069(3) Uani 1 1 d . . . . .
N188 N 0.0668(9) 0.3880(3) 0.6403(4) 0.051(3) Uani 1 1 d . . . . .
N183 N 0.7691(9) 0.3188(3) 0.7728(4) 0.047(2) Uani 1 1 d . . . . .
O193 O 0.7746(11) 0.3952(3) 0.8480(4) 0.079(3) Uani 1 1 d . . . . .
O217 O -0.0186(8) 0.4248(2) 0.5520(4) 0.072(3) Uani 1 1 d . . . . .
N205 N 0.9798(9) 0.2433(3) 0.8199(4) 0.053(3) Uani 1 1 d . . . . .
N184 N 0.5809(9) 0.3668(3) 0.7821(4) 0.053(3) Uani 1 1 d . . . . .
N158 N 0.4748(9) 0.2917(3) 0.5501(4) 0.057(3) Uani 1 1 d . . . . .
N185 N 0.2495(9) 0.3388(3) 0.6263(4) 0.051(3) Uani 1 1 d . . . . .
O208 O 0.5536(9) 0.2803(3) 0.8990(4) 0.077(3) Uani 1 1 d . . . . .
N194 N 0.3424(9) 0.4107(3) 0.8535(4) 0.055(3) Uani 1 1 d . . . . .
O210 O 0.9029(9) 0.3545(3) 0.8838(4) 0.079(3) Uani 1 1 d . . . . .
O209 O -0.0453(9) 0.3407(3) 0.5520(5) 0.089(3) Uani 1 1 d . . . . .
O212 O 0.9586(11) 0.4146(3) 0.8761(4) 0.096(4) Uani 1 1 d . . . . .
N160 N -0.1515(10) 0.4620(3) 0.5975(5) 0.065(3) Uani 1 1 d . . . . .
C159 C 0.5515(12) 0.2370(4) 0.6784(5) 0.061(4) Uani 1 1 d . . . . .
H159 H 0.526081 0.236527 0.714337 0.073 Uiso 1 1 calc R . . . .
C167 C 0.9031(11) 0.2802(3) 0.7192(5) 0.048(3) Uani 1 1 d . . . . .
C174 C 0.6285(11) 0.3644(3) 0.7341(5) 0.048(3) Uani 1 1 d . . . . .
O181 O 0.6998(9) 0.3701(3) 0.9482(4) 0.079(3) Uani 1 1 d . . . . .
O176 O 0.7518(12) 0.3106(3) 0.9596(4) 0.100(4) Uani 1 1 d . . . . .
C211 C 0.3354(11) 0.4411(3) 0.7639(5) 0.049(3) Uani 1 1 d . . . . .
C168 C 0.4866(11) 0.3902(3) 0.7880(5) 0.050(3) Uani 1 1 d . . . . .
C213 C 0.1103(12) 0.3691(3) 0.6844(5) 0.048(3) Uani 1 1 d . . . . .
C171 C 0.2098(11) 0.3409(3) 0.6763(5) 0.050(3) Uani 1 1 d . . . . .
C201 C -0.0685(12) 0.4243(3) 0.6972(5) 0.056(3) Uani 1 1 d . . . . .
C182 C -0.0232(11) 0.4147(3) 0.6463(5) 0.054(3) Uani 1 1 d . . . . .
C170 C 0.9927(12) 0.2486(3) 0.7206(5) 0.056(3) Uani 1 1 d . . . . .
N195 N 0.5113(11) 0.2693(4) 0.8511(6) 0.077(4) Uani 1 1 d . . . . .
O172 O 0.4367(11) 0.2433(3) 0.8444(5) 0.099(4) Uani 1 1 d . . . . .
O177 O -0.0764(10) 0.2803(3) 0.5361(5) 0.095(3) Uani 1 1 d . . . . .
C206 C 0.4853(12) 0.4136(3) 0.6967(5) 0.051(3) Uani 1 1 d . . . . .
H206 H 0.456431 0.430490 0.668238 0.061 Uiso 1 1 calc R . . . .
C178 C 0.3445(12) 0.3152(3) 0.6184(5) 0.059(4) Uani 1 1 d . . . . .
O162 O 0.7682(12) 0.3496(3) 1.0293(5) 0.111(4) Uani 1 1 d . . . . .
C173 C 0.8550(11) 0.2910(3) 0.7675(5) 0.048(3) Uani 1 1 d . . . . .
C207 C 0.6403(12) 0.2089(3) 0.6649(6) 0.060(4) Uani 1 1 d . . . . .
C214 C 0.6303(12) 0.3799(4) 0.6360(5) 0.063(4) Uani 1 1 d . . . . .
H214 H 0.601154 0.394963 0.605573 0.075 Uiso 1 1 calc R . . . .
N186 N 0.7407(13) 0.3432(5) 0.9810(6) 0.087(4) Uani 1 1 d . . . . .
C187 C 0.2890(11) 0.4707(3) 0.7280(5) 0.058(3) Uani 1 1 d . . . . .
H187 H 0.319242 0.472209 0.692996 0.069 Uiso 1 1 calc R . . . .
C189 C 0.4345(11) 0.4155(3) 0.7481(5) 0.048(3) Uani 1 1 d . . . . .
C215 C 1.0354(12) 0.2329(4) 0.6720(5) 0.064(4) Uani 1 1 d . . . . .
H215 H 1.009210 0.244287 0.638108 0.077 Uiso 1 1 calc R . . . .
C191 C 0.3564(12) 0.2925(4) 0.7112(5) 0.061(4) Uani 1 1 d . . . . .
H191 H 0.389941 0.275920 0.739190 0.074 Uiso 1 1 calc R . . . .
C161 C 0.7696(11) 0.3306(3) 0.6749(5) 0.050(3) Uani 1 1 d . . . . .
C196 C 1.1154(12) 0.2011(3) 0.6733(6) 0.062(4) Uani 1 1 d . . . . .
C163 C 0.2017(12) 0.4972(4) 0.7419(5) 0.059(3) Uani 1 1 d . . . . .
C192 C 0.5787(11) 0.3865(3) 0.6885(5) 0.049(3) Uani 1 1 d . . . . .
N197 N -0.0053(14) 0.3082(4) 0.5394(5) 0.078(4) Uani 1 1 d . . . . .
O164 O 0.1037(11) 0.3063(3) 0.5293(5) 0.112(4) Uani 1 1 d . . . . .
C200 C -0.1610(12) 0.4555(3) 0.6970(6) 0.060(4) Uani 1 1 d . . . . .
C166 C 1.0323(13) 0.2320(4) 0.7709(6) 0.062(4) Uani 1 1 d . . . . .
C203 C 0.7289(10) 0.3379(3) 0.7281(5) 0.045(3) Uani 1 1 d . . . . .
C218 C -0.0214(12) 0.4037(3) 0.7417(6) 0.060(4) Uani 1 1 d . . . . .
H218 H -0.051790 0.408573 0.776071 0.072 Uiso 1 1 calc R . . . .
C220 C 0.2616(12) 0.3189(3) 0.7213(5) 0.053(3) Uani 1 1 d . . . . .
C22 C 0.2911(12) 0.4383(3) 0.8157(5) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.0712(11) 0.3754(3) 0.7372(5) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.5332(12) 0.2662(3) 0.5890(5) 0.056(3) Uani 1 1 d . . . . .
C23 C 0.3833(12) 0.3167(4) 0.5618(5) 0.055(3) Uani 1 1 d . . . . .
C18 C 0.6223(13) 0.3170(4) 0.4837(5) 0.067(4) Uani 1 1 d . . . . .
H18A H 0.601557 0.344117 0.491314 0.080 Uiso 1 1 calc R . . . .
H18B H 0.691585 0.309226 0.509883 0.080 Uiso 1 1 calc R . . . .
C25 C -0.0628(11) 0.4337(4) 0.5954(6) 0.060(4) Uani 1 1 d . . . . .
C12 C 1.0156(12) 0.2225(4) 0.8732(5) 0.059(3) Uani 1 1 d . . . . .
H12A H 1.024270 0.194638 0.866226 0.071 Uiso 1 1 calc R . . . .
H12B H 0.949413 0.225986 0.898257 0.071 Uiso 1 1 calc R . . . .
N8 N 0.312(3) 0.4409(8) 0.5663(5) 0.086(3) Uani 0.395(10) 1 d D U P A 1
C16 C 0.8615(10) 0.3011(3) 0.6723(5) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.894844 0.295602 0.638696 0.061 Uiso 1 1 calc R . . . .
C3 C 0.1994(12) 0.4633(4) 0.8289(6) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.165464 0.460777 0.862978 0.082 Uiso 1 1 calc R . . . .
C4 C 0.4990(12) 0.2649(3) 0.6434(5) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.2129(13) 0.3250(3) 0.7749(5) 0.061(4) Uani 1 1 d . . . . .
H9 H 0.243789 0.309646 0.804759 0.074 Uiso 1 1 calc R . . . .
C15 C 1.1375(13) 0.2383(4) 0.8993(5) 0.067(4) Uani 1 1 d . . . . .
H15A H 1.200100 0.237760 0.872094 0.081 Uiso 1 1 calc R . . . .
H15B H 1.167005 0.221161 0.929518 0.081 Uiso 1 1 calc R . . . .
C19 C 0.7185(11) 0.3528(3) 0.6297(5) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.746844 0.348528 0.594828 0.061 Uiso 1 1 calc R . . . .
N131 N 0.8805(14) 0.3888(4) 0.8707(5) 0.080(4) Uani 1 1 d . . . . .
O141 O 0.406(3) 0.4597(10) 0.5674(12) 0.089(6) Uani 0.395(10) 1 d D U P A 1
N132 N 0.0893(16) 0.3812(6) 0.4277(6) 0.108(3) Uani 0.565(10) 1 d D U P A 1
C140 C 0.4415(13) 0.3874(4) 0.8433(5) 0.063(4) Uani 1 1 d . . . . .
C133 C 0.4009(11) 0.2910(3) 0.6583(5) 0.054(3) Uani 1 1 d . . . . .
C139 C -0.2020(13) 0.4731(4) 0.6480(6) 0.069(4) Uani 1 1 d . . . . .
C129 C -0.2036(12) 0.4692(3) 0.7459(6) 0.066(4) Uani 1 1 d . . . . .
H129 H -0.175083 0.457133 0.778946 0.079 Uiso 1 1 calc R . . . .
C138 C 0.8897(13) 0.2702(4) 0.8203(6) 0.064(4) Uani 1 1 d . . . . .
C134 C 0.1552(12) 0.4923(4) 0.7934(6) 0.062(4) Uani 1 1 d . . . . .
H134 H 0.092355 0.509099 0.804058 0.075 Uiso 1 1 calc R . . . .
C136 C 0.6741(13) 0.2136(4) 0.6110(6) 0.074(4) Uani 1 1 d . . . . .
H136 H 0.734580 0.196516 0.598882 0.089 Uiso 1 1 calc R . . . .
C227 C -0.1879(15) 0.4841(4) 0.5467(6) 0.085(4) Uani 1 1 d . U . . .
H22A H -0.124491 0.480014 0.520456 0.103 Uiso 1 1 calc R . . . .
H22B H -0.189142 0.511890 0.555415 0.103 Uiso 1 1 calc R . . . .
C235 C 0.1255(12) 0.3518(3) 0.7825(5) 0.056(3) Uani 1 1 d . . . . .
H235 H 0.098371 0.355455 0.817793 0.067 Uiso 1 1 calc R . . . .
C236 C 1.1181(13) 0.2010(4) 0.7718(6) 0.072(4) Uani 1 1 d . . . . .
H236 H 1.149679 0.190383 0.805450 0.086 Uiso 1 1 calc R . . . .
C228 C 0.1582(14) 0.5315(4) 0.7026(6) 0.069(4) Uani 1 1 d . . . . .
C225 C -0.2850(13) 0.4995(4) 0.7476(6) 0.067(4) Uani 1 1 d . . . . .
C232 C 0.5092(13) 0.2916(4) 0.4917(5) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.437822 0.300891 0.467844 0.086 Uiso 1 1 calc R . . . .
H23B H 0.527401 0.264890 0.480856 0.086 Uiso 1 1 calc R . . . .
C221 C 0.6635(14) 0.3140(4) 0.4264(5) 0.077(4) Uani 1 1 d . . . . .
H22C H 0.694136 0.287654 0.420523 0.092 Uiso 1 1 calc R . . . .
H22D H 0.591067 0.318456 0.400179 0.092 Uiso 1 1 calc R . . . .
C222 C -0.2893(13) 0.5037(4) 0.6487(6) 0.075(4) Uani 1 1 d . . . . .
H222 H -0.320249 0.515520 0.615732 0.091 Uiso 1 1 calc R . . . .
C148 C 0.1188(14) 0.5172(4) 0.6483(6) 0.077(4) Uani 1 1 d . . . . .
H14A H 0.049029 0.499466 0.650575 0.115 Uiso 1 1 calc GR . . . .
H14B H 0.187863 0.503728 0.633282 0.115 Uiso 1 1 calc GR . . . .
H14C H 0.093027 0.538911 0.624787 0.115 Uiso 1 1 calc GR . . . .
C145 C 0.6255(14) 0.2414(4) 0.5742(6) 0.075(4) Uani 1 1 d . . . . .
H145 H 0.655649 0.243317 0.539191 0.090 Uiso 1 1 calc R . . . .
C142 C 0.6722(13) 0.1750(4) 0.7015(6) 0.065(4) Uani 1 1 d . . . . .
C152 C 1.1506(13) 0.1817(4) 0.6195(5) 0.063(4) Uani 1 1 d . . . . .
C143 C -0.1997(15) 0.5287(5) 0.8361(7) 0.106(6) Uani 1 1 d . . . . .
H14D H -0.219540 0.538434 0.871628 0.159 Uiso 1 1 calc GR . . . .
H14E H -0.159149 0.549054 0.816452 0.159 Uiso 1 1 calc GR . . . .
H14F H -0.143973 0.506594 0.841049 0.159 Uiso 1 1 calc GR . . . .
C155 C 1.1285(14) 0.2793(4) 0.9210(6) 0.074(4) Uani 1 1 d . . . . .
H15C H 1.101989 0.296555 0.890431 0.089 Uiso 1 1 calc R . . . .
H15D H 1.063633 0.280004 0.947092 0.089 Uiso 1 1 calc R . . . .
C88 C -0.3285(14) 0.5161(4) 0.6975(7) 0.082(5) Uani 1 1 d . . . . .
H88 H -0.386901 0.536506 0.697443 0.099 Uiso 1 1 calc R . . . .
O60 O 0.060(2) 0.3813(7) 0.3794(5) 0.107(5) Uani 0.565(10) 1 d D U P A 1
C85 C -0.3158(17) 0.4370(5) 0.4895(7) 0.098(5) Uani 1 1 d . . . . .
H85A H -0.297479 0.415291 0.514727 0.118 Uiso 1 1 calc R . . . .
H85B H -0.250063 0.438096 0.463825 0.118 Uiso 1 1 calc R . . . .
C65 C 1.1558(12) 0.1864(4) 0.7237(6) 0.069(4) Uani 1 1 d . . . . .
H65 H 1.211835 0.165339 0.725286 0.083 Uiso 1 1 calc R . . . .
C87 C -0.3179(16) 0.4722(5) 0.5193(7) 0.095(4) Uani 1 1 d . U . . .
H87A H -0.376882 0.469590 0.547819 0.114 Uiso 1 1 calc R . . . .
H87B H -0.348776 0.493045 0.494493 0.114 Uiso 1 1 calc R . . . .
C69 C 0.0521(15) 0.5547(4) 0.7263(7) 0.105(6) Uani 1 1 d . . . . .
H69A H 0.030332 0.576751 0.702768 0.158 Uiso 1 1 calc GR . . . .
H69B H 0.079823 0.563918 0.762724 0.158 Uiso 1 1 calc GR . . . .
H69C H -0.020557 0.538146 0.728418 0.158 Uiso 1 1 calc GR . . . .
C71 C -0.3204(16) 0.5163(4) 0.8032(7) 0.087(5) Uani 1 1 d . . . . .
O89 O 0.0243(14) 0.3969(6) 0.4611(4) 0.104(4) Uani 0.565(10) 1 d D U P A 1
C67 C -0.3804(15) 0.4856(4) 0.8354(7) 0.104(6) Uani 1 1 d . . . . .
H67A H -0.327187 0.462805 0.838079 0.156 Uiso 1 1 calc GR . . . .
H67B H -0.461087 0.478834 0.817260 0.156 Uiso 1 1 calc GR . . . .
H67C H -0.391928 0.495336 0.871934 0.156 Uiso 1 1 calc GR . . . .
C80 C 0.7647(15) 0.3426(4) 0.4151(6) 0.093(5) Uani 1 1 d . . . . .
H80A H 0.801430 0.335330 0.381505 0.139 Uiso 1 1 calc GR . . . .
H80B H 0.828856 0.342355 0.445272 0.139 Uiso 1 1 calc GR . . . .
H80C H 0.729041 0.368414 0.411113 0.139 Uiso 1 1 calc GR . . . .
C77 C 0.3009(14) 0.4079(4) 0.9104(5) 0.085(5) Uani 1 1 d D . . . .
H77A H 0.311936 0.381123 0.923649 0.102 Uiso 0.64(3) 1 calc R . P B 1
H77B H 0.211692 0.414277 0.909831 0.102 Uiso 0.64(3) 1 calc R . P B 1
H77C H 0.311936 0.381123 0.923649 0.102 Uiso 0.36(3) 1 calc R . P B 2
H77D H 0.211692 0.414277 0.909831 0.102 Uiso 0.36(3) 1 calc R . P B 2
C76 C 0.7898(15) 0.1549(5) 0.6845(8) 0.109(7) Uani 1 1 d . . . . .
H76A H 0.852683 0.174304 0.677889 0.164 Uiso 1 1 calc GR . . . .
H76B H 0.769822 0.140087 0.651309 0.164 Uiso 1 1 calc GR . . . .
H76C H 0.821865 0.137630 0.713577 0.164 Uiso 1 1 calc GR . . . .
C53 C 0.6992(16) 0.1881(5) 0.7602(7) 0.104(6) Uani 1 1 d . . . . .
H53A H 0.726655 0.166026 0.782702 0.156 Uiso 1 1 calc GR . . . .
H53B H 0.623736 0.198928 0.773699 0.156 Uiso 1 1 calc GR . . . .
H53C H 0.764375 0.207708 0.762010 0.156 Uiso 1 1 calc GR . . . .
C29 C 1.0559(15) 0.1883(6) 0.5730(7) 0.112(7) Uani 1 1 d . . . . .
H29A H 1.081752 0.175187 0.540682 0.167 Uiso 1 1 calc GR . . . .
H29B H 1.048178 0.215947 0.565801 0.167 Uiso 1 1 calc GR . . . .
H29C H 0.975667 0.178091 0.582167 0.167 Uiso 1 1 calc GR . . . .
C38 C 0.2716(13) 0.5588(4) 0.7014(8) 0.099(6) Uani 1 1 d . . . . .
H38A H 0.333661 0.547192 0.679584 0.149 Uiso 1 1 calc GR . . . .
H38B H 0.307911 0.563068 0.738430 0.149 Uiso 1 1 calc GR . . . .
H38C H 0.244760 0.583510 0.685277 0.149 Uiso 1 1 calc GR . . . .
C55 C 0.3756(18) 0.4354(5) 0.9496(6) 0.128(3) Uani 0.64(3) 1 d D U P B 1
H55A H 0.461449 0.434765 0.938460 0.154 Uiso 0.64(3) 1 calc R . P B 1
H55B H 0.343614 0.461506 0.940397 0.154 Uiso 0.64(3) 1 calc R . P B 1
C35 C -0.4094(19) 0.5507(5) 0.7961(8) 0.145(9) Uani 1 1 d . . . . .
H35A H -0.424501 0.561236 0.831813 0.218 Uiso 1 1 calc GR . . . .
H35B H -0.488085 0.542255 0.777642 0.218 Uiso 1 1 calc GR . . . .
H35C H -0.372495 0.570642 0.774399 0.218 Uiso 1 1 calc GR . . . .
C27 C 1.168(2) 0.1389(4) 0.6296(7) 0.124(8) Uani 1 1 d . . . . .
H27A H 1.088032 0.127162 0.635962 0.186 Uiso 1 1 calc GR . . . .
H27B H 1.226093 0.134937 0.661564 0.186 Uiso 1 1 calc GR . . . .
H27C H 1.201184 0.126904 0.597921 0.186 Uiso 1 1 calc GR . . . .
C47 C -0.4474(19) 0.4306(6) 0.4569(8) 0.126(7) Uani 1 1 d . . . . .
H47A H -0.456162 0.448368 0.426077 0.190 Uiso 1 1 calc GR . . . .
H47B H -0.513508 0.435470 0.481025 0.190 Uiso 1 1 calc GR . . . .
H47C H -0.453400 0.404065 0.443664 0.190 Uiso 1 1 calc GR . . . .
C36 C 1.2491(15) 0.2945(5) 0.9488(7) 0.109(6) Uani 1 1 d . . . . .
H36A H 1.301425 0.304620 0.921485 0.164 Uiso 1 1 calc GR . . . .
H36B H 1.292770 0.273566 0.968822 0.164 Uiso 1 1 calc GR . . . .
H36C H 1.230778 0.315047 0.974105 0.164 Uiso 1 1 calc GR . . . .
C98 C 0.5647(16) 0.1473(5) 0.6981(9) 0.130(8) Uani 1 1 d . . . . .
H98A H 0.548262 0.138505 0.660613 0.195 Uiso 1 1 calc GR . . . .
H98B H 0.490900 0.160189 0.710001 0.195 Uiso 1 1 calc GR . . . .
H98C H 0.584996 0.125133 0.721679 0.195 Uiso 1 1 calc GR . . . .
C126 C 1.2744(16) 0.1988(6) 0.6057(7) 0.133(8) Uani 1 1 d . . . . .
H12C H 1.321152 0.179533 0.586849 0.199 Uiso 1 1 calc GR . . . .
H12D H 1.322169 0.206601 0.639235 0.199 Uiso 1 1 calc GR . . . .
H12E H 1.259285 0.221324 0.582274 0.199 Uiso 1 1 calc GR . . . .
O124 O 0.1834(18) 0.3645(7) 0.4495(4) 0.117(4) Uani 0.565(10) 1 d D U P A 1
C109 C 0.434(4) 0.3920(8) 1.0220(15) 0.140(5) Uani 0.64(3) 1 d D U P B 1
H10A H 0.455109 0.380697 0.987706 0.210 Uiso 0.64(3) 1 calc GR . P B 1
H10B H 0.367647 0.376813 1.036758 0.210 Uiso 0.64(3) 1 calc GR . P B 1
H10C H 0.506755 0.392076 1.047975 0.210 Uiso 0.64(3) 1 calc GR . P B 1
C116 C 0.388(4) 0.4338(8) 1.0121(7) 0.133(4) Uani 0.64(3) 1 d D U P B 1
H11A H 0.307425 0.438324 1.027454 0.160 Uiso 0.64(3) 1 calc R . P B 1
H11B H 0.449339 0.452739 1.027545 0.160 Uiso 0.64(3) 1 calc R . P B 1
O115 O 0.2027(19) 0.4451(3) 0.5590(10) 0.087(3) Uani 0.395(10) 1 d D U P A 2
O111 O 0.3483(13) 0.4056(6) 0.5766(10) 0.087(3) Uani 0.395(10) 1 d D U P A 2
O117 O 0.296(2) 0.3814(6) 0.3101(8) 0.137(7) Uani 0.75 1 d D . P . .
H117 H 0.248255 0.394448 0.327819 0.205 Uiso 0.75 1 calc GR . P . .
C107 C 0.386(3) 0.3627(10) 0.3466(12) 0.183(16) Uani 0.75 1 d D . P . .
H10D H 0.446180 0.349149 0.325774 0.275 Uiso 0.75 1 calc GR . P . .
H10E H 0.344602 0.344274 0.369025 0.275 Uiso 0.75 1 calc GR . P . .
H10F H 0.429425 0.382002 0.369952 0.275 Uiso 0.75 1 calc GR . P . .
C1 C -0.206(2) 0.438(2) 1.0398(13) 0.160(15) Uani 0.498(10) 1 d D . P C 1
H1 H -0.214029 0.411068 1.027944 0.192 Uiso 0.498(10) 1 calc R . P C 1
Cl3 Cl -0.200(4) 0.4708(17) 0.983(3) 0.251(7) Uani 0.498(10) 1 d D U P C 1
Cl4 Cl -0.308(2) 0.4501(5) 1.0915(7) 0.206(7) Uani 0.498(10) 1 d D U P C 1
Cl5 Cl -0.053(2) 0.4492(7) 1.0689(10) 0.254(7) Uani 0.498(10) 1 d D U P C 1
Cl5A Cl -0.173(2) 0.4465(6) 1.0914(8) 0.230(7) Uani 0.502(10) 1 d D U P C 2
C1A C -0.159(2) 0.4376(19) 1.0206(9) 0.160(15) Uani 0.502(10) 1 d D . P C 2
H1A H -0.202092 0.412739 1.011677 0.192 Uiso 0.502(10) 1 calc R . P C 2
Cl3A Cl 0.0030(17) 0.4296(6) 1.0152(9) 0.237(8) Uani 0.502(10) 1 d D U P C 2
Cl4A Cl -0.248(4) 0.4747(17) 0.986(3) 0.251(7) Uani 0.502(10) 1 d D U P C 2
O1 O 0.074(2) 0.3624(7) 0.4505(4) 0.111(4) Uani 0.435(10) 1 d D U P A 2
N1 N 0.128(3) 0.3905(8) 0.4305(7) 0.108(3) Uani 0.435(10) 1 d D U P A 2
O60A O 0.127(3) 0.3942(9) 0.3817(7) 0.117(6) Uani 0.435(10) 1 d D U P A 2
O89A O 0.211(2) 0.4064(7) 0.4613(6) 0.109(4) Uani 0.435(10) 1 d D U P A 2
O2 O 0.2677(14) 0.4328(4) 0.5186(6) 0.089(3) Uani 0.605(10) 1 d D U P A 1
O3 O 0.3803(17) 0.4676(5) 0.5892(8) 0.080(5) Uani 0.605(10) 1 d D U P A 2
N8A N 0.315(2) 0.4401(5) 0.5752(9) 0.086(3) Uani 0.605(10) 1 d D U P A 2
O4 O 0.2800(14) 0.4196(4) 0.6033(5) 0.085(3) Uani 0.605(10) 1 d D U P A 1
C55A C 0.3756(18) 0.4354(5) 0.9496(6) 0.128(3) Uani 0.36(3) 1 d D U P B 2
H55C H 0.355415 0.462853 0.942538 0.154 Uiso 0.36(3) 1 calc R . P B 2
H55D H 0.466165 0.431311 0.950244 0.154 Uiso 0.36(3) 1 calc R . P B 2
C5 C 0.319(5) 0.4198(18) 1.0009(17) 0.133(4) Uani 0.36(3) 1 d D U P B 2
H5A H 0.268127 0.396709 0.991742 0.160 Uiso 0.36(3) 1 calc R . P B 2
H5B H 0.265890 0.439519 1.016187 0.160 Uiso 0.36(3) 1 calc R . P B 2
C6 C 0.428(6) 0.409(2) 1.042(2) 0.140(5) Uani 0.36(3) 1 d D U P B 2
H6A H 0.489499 0.394132 1.024413 0.210 Uiso 0.36(3) 1 calc GR . P B 2
H6B H 0.397488 0.394385 1.072088 0.210 Uiso 0.36(3) 1 calc GR . P B 2
H6C H 0.467462 0.433012 1.056950 0.210 Uiso 0.36(3) 1 calc GR . P B 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
Er1 O198 2.430(9) . ?
Er1 O217 2.439(8) . ?
Er1 O209 2.414(9) . ?
Er1 O164 2.491(11) . ?
Er1 O89 2.456(9) . ?
Er1 O124 2.443(9) . ?
Er1 O115 2.447(9) . ?
Er1 O111 2.449(9) . ?
Er1 O1 2.439(9) . ?
Er1 O89A 2.444(9) . ?
Er1 O2 2.444(8) . ?
Er1 O4 2.434(9) . ?
Er16 O179 2.442(8) . ?
Er16 O216 2.395(7) . ?
Er16 O204 2.425(9) . ?
Er16 N183 2.539(8) . ?
Er16 O193 2.456(10) . ?
Er16 N184 2.581(10) . ?
Er16 O208 2.432(9) . ?
Er16 O210 2.457(10) . ?
Er16 O181 2.417(9) . ?
Er16 O176 2.446(11) . ?
Er16 N195 2.843(13) . ?
Er16 N186 2.863(15) . ?
O179 C140 1.227(15) . ?
O216 C138 1.243(13) . ?
O204 N195 1.238(13) . ?
O198 C23 1.227(15) . ?
N188 C213 1.314(14) . ?
N188 C182 1.349(14) . ?
N183 C173 1.340(14) . ?
N183 C203 1.318(14) . ?
O193 N131 1.245(16) . ?
O217 C25 1.233(14) . ?
N205 C166 1.418(15) . ?
N205 C12 1.509(15) . ?
N205 C138 1.338(15) . ?
N184 C174 1.319(13) . ?
N184 C168 1.307(14) . ?
N158 C13 1.406(16) . ?
N158 C23 1.351(15) . ?
N158 C232 1.504(15) . ?
N185 C171 1.329(14) . ?
N185 C178 1.328(14) . ?
O208 N195 1.282(15) . ?
N194 C22 1.408(15) . ?
N194 C140 1.368(16) . ?
N194 C77 1.498(15) . ?
O210 N131 1.241(15) . ?
O209 N197 1.246(14) . ?
O212 N131 1.220(15) . ?
N160 C25 1.365(15) . ?
N160 C139 1.438(16) . ?
N160 C227 1.484(17) . ?
C159 H159 0.9400 . ?
C159 C207 1.411(16) . ?
C159 C4 1.379(17) . ?
C167 C170 1.448(16) . ?
C167 C173 1.377(15) . ?
C167 C16 1.399(16) . ?
C174 C192 1.419(16) . ?
C174 C203 1.427(15) . ?
O181 N186 1.281(14) . ?
O176 N186 1.249(15) . ?
C211 C187 1.409(16) . ?
C211 C189 1.456(15) . ?
C211 C22 1.390(15) . ?
C168 C189 1.393(16) . ?
C168 C140 1.474(16) . ?
C213 C171 1.465(15) . ?
C213 C2 1.407(16) . ?
C171 C220 1.414(17) . ?
C201 C182 1.411(16) . ?
C201 C200 1.459(17) . ?
C201 C218 1.364(17) . ?
C182 C25 1.442(18) . ?
C170 C215 1.414(16) . ?
C170 C166 1.393(18) . ?
N195 O172 1.202(14) . ?
O177 N197 1.224(14) . ?
C206 H206 0.9400 . ?
C206 C189 1.409(15) . ?
C206 C192 1.394(15) . ?
C178 C23 1.477(17) . ?
C178 C133 1.387(17) . ?
O162 N186 1.215(16) . ?
C173 C138 1.499(18) . ?
C207 C136 1.403(18) . ?
C207 C142 1.493(18) . ?
C214 H214 0.9400 . ?
C214 C192 1.456(16) . ?
C214 C19 1.344(16) . ?
C187 H187 0.9400 . ?
C187 C163 1.369(16) . ?
C215 H215 0.9400 . ?
C215 C196 1.389(16) . ?
C191 H191 0.9400 . ?
C191 C220 1.401(16) . ?
C191 C133 1.414(16) . ?
C161 C203 1.426(15) . ?
C161 C16 1.419(16) . ?
C161 C19 1.419(16) . ?
C196 C152 1.548(16) . ?
C196 C65 1.372(18) . ?
C163 C134 1.400(16) . ?
C163 C228 1.569(18) . ?
N197 O164 1.214(14) . ?
C200 C139 1.385(19) . ?
C200 C129 1.396(17) . ?
C166 C236 1.406(17) . ?
C218 H218 0.9400 . ?
C218 C2 1.400(16) . ?
C220 C9 1.463(16) . ?
C22 C3 1.363(16) . ?
C2 C235 1.460(17) . ?
C13 C4 1.409(16) . ?
C13 C145 1.375(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C232 1.519(17) . ?
C18 C221 1.506(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C15 1.510(17) . ?
N8 O141 1.201(10) . ?
N8 O2 1.255(10) . ?
N8 O4 1.232(10) . ?
C16 H16 0.9400 . ?
C3 H3 0.9400 . ?
C3 C134 1.383(17) . ?
C4 C133 1.451(16) . ?
C9 H9 0.9400 . ?
C9 C235 1.338(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C155 1.512(18) . ?
C19 H19 0.9400 . ?
N132 O60 1.198(9) . ?
N132 O89 1.239(10) . ?
N132 O124 1.243(10) . ?
C139 C222 1.410(17) . ?
C129 H129 0.9400 . ?
C129 C225 1.362(16) . ?
C134 H134 0.9400 . ?
C136 H136 0.9400 . ?
C136 C145 1.389(19) . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 C87 1.55(2) . ?
C235 H235 0.9400 . ?
C236 H236 0.9400 . ?
C236 C65 1.369(17) . ?
C228 C148 1.448(19) . ?
C228 C69 1.539(17) . ?
C228 C38 1.539(18) . ?
C225 C88 1.399(19) . ?
C225 C71 1.553(19) . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C221 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 C80 1.503(18) . ?
C222 H222 0.9400 . ?
C222 C88 1.364(19) . ?
C148 H14A 0.9700 . ?
C148 H14B 0.9700 . ?
C148 H14C 0.9700 . ?
C145 H145 0.9400 . ?
C142 C76 1.523(18) . ?
C142 C53 1.51(2) . ?
C142 C98 1.49(2) . ?
C152 C29 1.483(19) . ?
C152 C27 1.504(18) . ?
C152 C126 1.513(19) . ?
C143 H14D 0.9700 . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C143 C71 1.53(2) . ?
C155 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 C36 1.51(2) . ?
C88 H88 0.9400 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 C87 1.42(2) . ?
C85 C47 1.58(2) . ?
C65 H65 0.9400 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C71 C67 1.49(2) . ?
C71 C35 1.52(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 C55 1.531(7) . ?
C77 C55A 1.531(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C116 1.525(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C126 H12C 0.9700 . ?
C126 H12D 0.9700 . ?
C126 H12E 0.9700 . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C109 H10C 0.9700 . ?
C109 C116 1.533(10) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
O115 N8A 1.248(10) . ?
O111 N8A 1.239(10) . ?
O117 H117 0.8300 . ?
O117 C107 1.417(10) . ?
C107 H10D 0.9700 . ?
C107 H10E 0.9700 . ?
C107 H10F 0.9700 . ?
C1 H1 0.9900 . ?
C1 Cl3 1.775(10) . ?
C1 Cl4 1.779(10) . ?
C1 Cl5 1.776(10) . ?
Cl5A C1A 1.776(10) . ?
C1A H1A 0.9900 . ?
C1A Cl3A 1.772(10) . ?
C1A Cl4A 1.772(10) . ?
O1 N1 1.244(10) . ?
N1 O60A 1.202(10) . ?
N1 O89A 1.250(10) . ?
O3 N8A 1.212(10) . ?
C55A H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A C5 1.532(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.532(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?

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
O198 Er1 O217 167.1(3) . . ?
O198 Er1 O164 67.9(3) . . ?
O198 Er1 O89 114.0(4) . . ?
O198 Er1 O124 64.0(4) . . ?
O198 Er1 O115 108.3(5) . . ?
O198 Er1 O111 62.1(6) . . ?
O198 Er1 O1 87.2(7) . . ?
O198 Er1 O89A 77.6(7) . . ?
O198 Er1 O2 84.0(5) . . ?
O198 Er1 O4 86.8(5) . . ?
O217 Er1 O164 123.1(3) . . ?
O217 Er1 O89 61.4(4) . . ?
O217 Er1 O124 110.6(4) . . ?
O217 Er1 O115 60.6(5) . . ?
O217 Er1 O111 109.3(6) . . ?
O217 Er1 O1 91.3(7) . . ?
O217 Er1 O89A 91.5(7) . . ?
O217 Er1 O2 83.3(5) . . ?
O209 Er1 O198 118.2(3) . . ?
O209 Er1 O217 73.6(3) . . ?
O209 Er1 O164 50.6(3) . . ?
O209 Er1 O89 78.5(6) . . ?
O209 Er1 O124 100.3(6) . . ?
O209 Er1 O115 133.2(6) . . ?
O209 Er1 O111 157.3(7) . . ?
O209 Er1 O1 75.6(6) . . ?
O209 Er1 O89A 124.7(6) . . ?
O209 Er1 O2 153.5(5) . . ?
O209 Er1 O4 137.4(4) . . ?
O89 Er1 O164 93.7(6) . . ?
O124 Er1 O164 74.0(7) . . ?
O124 Er1 O89 50.1(4) . . ?
O124 Er1 O2 75.5(7) . . ?
O115 Er1 O164 176.1(6) . . ?
O115 Er1 O111 50.5(5) . . ?
O111 Er1 O164 126.3(6) . . ?
O1 Er1 O164 67.2(6) . . ?
O1 Er1 O115 112.4(8) . . ?
O1 Er1 O111 126.0(8) . . ?
O1 Er1 O89A 51.2(5) . . ?
O89A Er1 O164 109.6(6) . . ?
O89A Er1 O115 68.3(8) . . ?
O89A Er1 O111 78.0(8) . . ?
O2 Er1 O164 145.2(5) . . ?
O2 Er1 O89 79.1(6) . . ?
O4 Er1 O217 86.8(5) . . ?
O4 Er1 O164 140.8(5) . . ?
O4 Er1 O89 124.6(6) . . ?
O4 Er1 O124 122.1(7) . . ?
O4 Er1 O2 51.4(4) . . ?
O179 Er16 N183 122.6(3) . . ?
O179 Er16 O193 86.7(3) . . ?
O179 Er16 N184 61.9(3) . . ?
O179 Er16 O210 129.6(3) . . ?
O179 Er16 O176 102.6(4) . . ?
O179 Er16 N195 78.0(3) . . ?
O179 Er16 N186 86.1(3) . . ?
O216 Er16 O179 158.6(3) . . ?
O216 Er16 O204 79.9(3) . . ?
O216 Er16 N183 63.9(3) . . ?
O216 Er16 O193 114.7(3) . . ?
O216 Er16 N184 124.6(3) . . ?
O216 Er16 O208 82.7(3) . . ?
O216 Er16 O210 69.9(3) . . ?
O216 Er16 O181 118.1(3) . . ?
O216 Er16 O176 72.1(4) . . ?
O216 Er16 N195 81.4(3) . . ?
O216 Er16 N186 94.6(4) . . ?
O204 Er16 O179 84.2(3) . . ?
O204 Er16 N183 68.2(3) . . ?
O204 Er16 O193 134.4(3) . . ?
O204 Er16 N184 71.3(3) . . ?
O204 Er16 O208 52.3(3) . . ?
O204 Er16 O210 143.6(3) . . ?
O204 Er16 O176 115.7(3) . . ?
O204 Er16 N195 25.6(3) . . ?
O204 Er16 N186 134.0(4) . . ?
N183 Er16 N184 61.8(3) . . ?
N183 Er16 N195 92.0(3) . . ?
N183 Er16 N186 148.3(4) . . ?
O193 Er16 N183 79.9(3) . . ?
O193 Er16 N184 65.1(3) . . ?
O193 Er16 O210 50.8(3) . . ?
O193 Er16 N195 155.3(4) . . ?
O193 Er16 N186 89.6(4) . . ?
N184 Er16 N195 90.5(4) . . ?
N184 Er16 N186 139.0(4) . . ?
O208 Er16 O179 76.3(3) . . ?
O208 Er16 N183 115.7(3) . . ?
O208 Er16 O193 161.3(3) . . ?
O208 Er16 N184 111.9(3) . . ?
O208 Er16 O210 138.2(4) . . ?
O208 Er16 O176 67.3(4) . . ?
O208 Er16 N195 26.7(3) . . ?
O208 Er16 N186 81.7(4) . . ?
O210 Er16 N183 80.2(3) . . ?
O210 Er16 N184 109.6(3) . . ?
O210 Er16 N195 150.9(4) . . ?
O210 Er16 N186 70.2(4) . . ?
O181 Er16 O179 68.9(3) . . ?
O181 Er16 O204 144.0(3) . . ?
O181 Er16 N183 146.9(3) . . ?
O181 Er16 O193 69.4(3) . . ?
O181 Er16 N184 112.8(3) . . ?
O181 Er16 O208 96.8(4) . . ?
O181 Er16 O210 71.1(3) . . ?
O181 Er16 O176 52.1(4) . . ?
O181 Er16 N195 121.1(4) . . ?
O181 Er16 N186 26.4(3) . . ?
O176 Er16 N183 134.5(4) . . ?
O176 Er16 O193 110.0(4) . . ?
O176 Er16 N184 163.2(4) . . ?
O176 Er16 O210 74.5(4) . . ?
O176 Er16 N195 92.4(4) . . ?
O176 Er16 N186 25.7(3) . . ?
N195 Er16 N186 108.4(4) . . ?
C140 O179 Er16 123.5(7) . . ?
C138 O216 Er16 125.1(8) . . ?
N195 O204 Er16 96.4(9) . . ?
C23 O198 Er1 123.4(7) . . ?
C213 N188 Er1 123.1(7) . . ?
C213 N188 C182 117.4(10) . . ?
C182 N188 Er1 119.5(8) . . ?
C173 N183 Er16 119.4(8) . . ?
C203 N183 Er16 123.3(7) . . ?
C203 N183 C173 117.3(9) . . ?
N131 O193 Er16 96.1(9) . . ?
C25 O217 Er1 123.7(9) . . ?
C166 N205 C12 120.6(10) . . ?
C138 N205 C166 121.9(11) . . ?
C138 N205 C12 117.2(10) . . ?
C174 N184 Er16 120.1(8) . . ?
C168 N184 Er16 120.3(7) . . ?
C168 N184 C174 119.4(10) . . ?
C13 N158 C232 120.8(10) . . ?
C23 N158 C13 123.2(10) . . ?
C23 N158 C232 115.9(11) . . ?
C171 N185 Er1 122.6(8) . . ?
C178 N185 Er1 119.4(8) . . ?
C178 N185 C171 118.0(10) . . ?
N195 O208 Er16 94.8(7) . . ?
C22 N194 C77 121.7(10) . . ?
C140 N194 C22 123.0(10) . . ?
C140 N194 C77 115.0(10) . . ?
N131 O210 Er16 96.1(9) . . ?
N197 O209 Er1 97.6(8) . . ?
C25 N160 C139 122.1(12) . . ?
C25 N160 C227 118.2(11) . . ?
C139 N160 C227 119.5(11) . . ?
C207 C159 H159 117.2 . . ?
C4 C159 H159 117.2 . . ?
C4 C159 C207 125.5(12) . . ?
C173 C167 C170 118.3(11) . . ?
C173 C167 C16 116.6(11) . . ?
C16 C167 C170 125.1(11) . . ?
N184 C174 C192 121.3(10) . . ?
N184 C174 C203 118.5(11) . . ?
C192 C174 C203 120.2(10) . . ?
N186 O181 Er16 96.6(9) . . ?
N186 O176 Er16 96.1(9) . . ?
C187 C211 C189 120.1(10) . . ?
C22 C211 C187 119.4(10) . . ?
C22 C211 C189 120.4(11) . . ?
N184 C168 C189 125.4(10) . . ?
N184 C168 C140 111.8(11) . . ?
C189 C168 C140 122.8(11) . . ?
N188 C213 C171 115.7(10) . . ?
N188 C213 C2 124.4(11) . . ?
C2 C213 C171 119.9(11) . . ?
N185 C171 C213 116.5(11) . . ?
N185 C171 C220 123.8(10) . . ?
C220 C171 C213 119.6(10) . . ?
C182 C201 C200 116.8(12) . . ?
C218 C201 C182 116.8(11) . . ?
C218 C201 C200 126.4(11) . . ?
N188 C182 C201 123.7(12) . . ?
N188 C182 C25 112.4(11) . . ?
C201 C182 C25 123.9(12) . . ?
C215 C170 C167 121.5(13) . . ?
C166 C170 C167 119.1(11) . . ?
C166 C170 C215 119.3(12) . . ?
O204 N195 Er16 57.9(7) . . ?
O204 N195 O208 116.3(12) . . ?
O208 N195 Er16 58.5(6) . . ?
O172 N195 Er16 179.4(13) . . ?
O172 N195 O204 121.5(15) . . ?
O172 N195 O208 122.1(13) . . ?
C189 C206 H206 120.4 . . ?
C192 C206 H206 120.4 . . ?
C192 C206 C189 119.3(11) . . ?
N185 C178 C23 112.9(12) . . ?
N185 C178 C133 124.2(11) . . ?
C133 C178 C23 122.9(11) . . ?
N183 C173 C167 125.5(11) . . ?
N183 C173 C138 112.7(10) . . ?
C167 C173 C138 121.7(11) . . ?
C159 C207 C142 121.4(11) . . ?
C136 C207 C159 111.7(12) . . ?
C136 C207 C142 126.1(11) . . ?
C192 C214 H214 119.1 . . ?
C19 C214 H214 119.1 . . ?
C19 C214 C192 121.8(12) . . ?
O181 N186 Er16 57.0(7) . . ?
O176 N186 Er16 58.2(8) . . ?
O176 N186 O181 115.1(14) . . ?
O162 N186 Er16 176.9(12) . . ?
O162 N186 O181 121.7(15) . . ?
O162 N186 O176 123.1(14) . . ?
C211 C187 H187 118.6 . . ?
C163 C187 C211 122.8(11) . . ?
C163 C187 H187 118.6 . . ?
C168 C189 C211 117.0(10) . . ?
C168 C189 C206 115.9(10) . . ?
C206 C189 C211 127.1(11) . . ?
C170 C215 H215 119.3 . . ?
C196 C215 C170 121.3(13) . . ?
C196 C215 H215 119.3 . . ?
C220 C191 H191 120.5 . . ?
C220 C191 C133 119.0(12) . . ?
C133 C191 H191 120.5 . . ?
C16 C161 C203 115.4(11) . . ?
C16 C161 C19 125.3(10) . . ?
C19 C161 C203 119.3(10) . . ?
C215 C196 C152 120.7(13) . . ?
C65 C196 C215 117.6(11) . . ?
C65 C196 C152 121.6(11) . . ?
C187 C163 C134 116.1(12) . . ?
C187 C163 C228 121.7(11) . . ?
C134 C163 C228 122.2(11) . . ?
C174 C192 C214 117.7(11) . . ?
C206 C192 C174 118.5(10) . . ?
C206 C192 C214 123.9(12) . . ?
O209 N197 Er1 56.8(7) . . ?
O177 N197 Er1 176.2(11) . . ?
O177 N197 O209 119.9(13) . . ?
O164 N197 Er1 60.2(8) . . ?
O164 N197 O209 117.0(13) . . ?
O164 N197 O177 123.1(13) . . ?
N197 O164 Er1 94.7(9) . . ?
C139 C200 C201 119.6(12) . . ?
C139 C200 C129 119.4(12) . . ?
C129 C200 C201 120.9(13) . . ?
C170 C166 N205 121.3(11) . . ?
C170 C166 C236 118.7(11) . . ?
C236 C166 N205 119.7(12) . . ?
N183 C203 C174 115.8(10) . . ?
N183 C203 C161 124.4(11) . . ?
C161 C203 C174 119.5(11) . . ?
C201 C218 H218 119.3 . . ?
C201 C218 C2 121.3(11) . . ?
C2 C218 H218 119.3 . . ?
C171 C220 C9 118.5(11) . . ?
C191 C220 C171 117.1(10) . . ?
C191 C220 C9 124.3(12) . . ?
C211 C22 N194 120.2(10) . . ?
C3 C22 N194 121.5(11) . . ?
C3 C22 C211 118.3(12) . . ?
C213 C2 C235 118.8(10) . . ?
C218 C2 C213 116.3(12) . . ?
C218 C2 C235 124.8(11) . . ?
N158 C13 C4 121.6(11) . . ?
C145 C13 N158 120.0(12) . . ?
C145 C13 C4 118.3(12) . . ?
O198 C23 N158 124.4(11) . . ?
O198 C23 C178 119.7(11) . . ?
N158 C23 C178 115.9(12) . . ?
H18A C18 H18B 107.9 . . ?
C232 C18 H18A 109.2 . . ?
C232 C18 H18B 109.2 . . ?
C221 C18 H18A 109.2 . . ?
C221 C18 H18B 109.2 . . ?
C221 C18 C232 112.0(11) . . ?
O217 C25 N160 121.6(13) . . ?
O217 C25 C182 121.6(11) . . ?
N160 C25 C182 116.8(12) . . ?
N205 C12 H12A 109.6 . . ?
N205 C12 H12B 109.6 . . ?
N205 C12 C15 110.4(10) . . ?
H12A C12 H12B 108.1 . . ?
C15 C12 H12A 109.6 . . ?
C15 C12 H12B 109.6 . . ?
O141 N8 Er1 159(3) . . ?
O141 N8 O2 113.4(15) . . ?
O141 N8 O4 126(2) . . ?
O2 N8 Er1 58.5(8) . . ?
O4 N8 Er1 57.9(8) . . ?
O4 N8 O2 116.5(15) . . ?
C167 C16 C161 120.6(10) . . ?
C167 C16 H16 119.7 . . ?
C161 C16 H16 119.7 . . ?
C22 C3 H3 119.2 . . ?
C22 C3 C134 121.7(12) . . ?
C134 C3 H3 119.2 . . ?
C159 C4 C13 119.0(11) . . ?
C159 C4 C133 123.0(11) . . ?
C13 C4 C133 117.7(12) . . ?
C220 C9 H9 119.2 . . ?
C235 C9 C220 121.6(12) . . ?
C235 C9 H9 119.2 . . ?
C12 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
C12 C15 C155 114.0(12) . . ?
H15A C15 H15B 107.6 . . ?
C155 C15 H15A 108.7 . . ?
C155 C15 H15B 108.7 . . ?
C214 C19 C161 121.2(11) . . ?
C214 C19 H19 119.4 . . ?
C161 C19 H19 119.4 . . ?
O193 N131 Er16 58.3(8) . . ?
O210 N131 Er16 58.4(8) . . ?
O210 N131 O193 115.9(15) . . ?
O212 N131 Er16 175.1(10) . . ?
O212 N131 O193 120.8(15) . . ?
O212 N131 O210 123.1(16) . . ?
O60 N132 Er1 176.1(17) . . ?
O60 N132 O89 122.2(14) . . ?
O60 N132 O124 124.3(14) . . ?
O89 N132 Er1 57.0(6) . . ?
O89 N132 O124 113.4(12) . . ?
O124 N132 Er1 56.5(6) . . ?
O179 C140 N194 123.1(10) . . ?
O179 C140 C168 120.5(12) . . ?
N194 C140 C168 116.3(12) . . ?
C178 C133 C191 117.7(10) . . ?
C178 C133 C4 118.6(11) . . ?
C191 C133 C4 123.6(12) . . ?
C200 C139 N160 120.8(12) . . ?
C200 C139 C222 118.9(13) . . ?
C222 C139 N160 120.1(14) . . ?
C200 C129 H129 118.7 . . ?
C225 C129 C200 122.6(14) . . ?
C225 C129 H129 118.7 . . ?
O216 C138 N205 124.4(13) . . ?
O216 C138 C173 118.4(12) . . ?
N205 C138 C173 117.2(11) . . ?
C163 C134 H134 119.2 . . ?
C3 C134 C163 121.6(11) . . ?
C3 C134 H134 119.2 . . ?
C207 C136 H136 117.3 . . ?
C145 C136 C207 125.3(11) . . ?
C145 C136 H136 117.3 . . ?
N160 C227 H22A 108.9 . . ?
N160 C227 H22B 108.9 . . ?
N160 C227 C87 113.3(13) . . ?
H22A C227 H22B 107.7 . . ?
C87 C227 H22A 108.9 . . ?
C87 C227 H22B 108.9 . . ?
C2 C235 H235 119.3 . . ?
C9 C235 C2 121.4(11) . . ?
C9 C235 H235 119.3 . . ?
C166 C236 H236 120.0 . . ?
C65 C236 C166 120.0(13) . . ?
C65 C236 H236 120.0 . . ?
C148 C228 C163 111.0(11) . . ?
C148 C228 C69 110.5(13) . . ?
C148 C228 C38 111.4(13) . . ?
C69 C228 C163 110.7(11) . . ?
C69 C228 C38 107.2(12) . . ?
C38 C228 C163 105.9(12) . . ?
C129 C225 C88 117.2(12) . . ?
C129 C225 C71 120.7(14) . . ?
C88 C225 C71 122.0(12) . . ?
N158 C232 C18 112.2(11) . . ?
N158 C232 H23A 109.2 . . ?
N158 C232 H23B 109.2 . . ?
C18 C232 H23A 109.2 . . ?
C18 C232 H23B 109.2 . . ?
H23A C232 H23B 107.9 . . ?
C18 C221 H22C 108.9 . . ?
C18 C221 H22D 108.9 . . ?
H22C C221 H22D 107.7 . . ?
C80 C221 C18 113.2(12) . . ?
C80 C221 H22C 108.9 . . ?
C80 C221 H22D 108.9 . . ?
C139 C222 H222 120.2 . . ?
C88 C222 C139 119.5(14) . . ?
C88 C222 H222 120.2 . . ?
C228 C148 H14A 109.5 . . ?
C228 C148 H14B 109.5 . . ?
C228 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C13 C145 C136 119.8(12) . . ?
C13 C145 H145 120.1 . . ?
C136 C145 H145 120.1 . . ?
C207 C142 C76 110.3(11) . . ?
C207 C142 C53 110.8(11) . . ?
C207 C142 C98 109.1(13) . . ?
C53 C142 C76 107.0(14) . . ?
C98 C142 C76 110.2(13) . . ?
C98 C142 C53 109.4(13) . . ?
C29 C152 C196 112.9(11) . . ?
C29 C152 C27 110.2(14) . . ?
C29 C152 C126 109.2(14) . . ?
C27 C152 C196 108.6(11) . . ?
C27 C152 C126 108.5(14) . . ?
C126 C152 C196 107.3(12) . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C71 C143 H14D 109.5 . . ?
C71 C143 H14E 109.5 . . ?
C71 C143 H14F 109.5 . . ?
C15 C155 H15C 108.7 . . ?
C15 C155 H15D 108.7 . . ?
H15C C155 H15D 107.6 . . ?
C36 C155 C15 114.0(13) . . ?
C36 C155 H15C 108.7 . . ?
C36 C155 H15D 108.7 . . ?
C225 C88 H88 118.8 . . ?
C222 C88 C225 122.3(13) . . ?
C222 C88 H88 118.8 . . ?
H85A C85 H85B 108.3 . . ?
C87 C85 H85A 109.8 . . ?
C87 C85 H85B 109.8 . . ?
C87 C85 C47 109.3(14) . . ?
C47 C85 H85A 109.8 . . ?
C47 C85 H85B 109.8 . . ?
C196 C65 H65 118.6 . . ?
C236 C65 C196 122.9(12) . . ?
C236 C65 H65 118.6 . . ?
C227 C87 H87A 108.9 . . ?
C227 C87 H87B 108.9 . . ?
C85 C87 C227 113.5(14) . . ?
C85 C87 H87A 108.9 . . ?
C85 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C228 C69 H69A 109.5 . . ?
C228 C69 H69B 109.5 . . ?
C228 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C143 C71 C225 108.2(12) . . ?
C67 C71 C225 110.1(12) . . ?
C67 C71 C143 107.5(16) . . ?
C67 C71 C35 108.6(14) . . ?
C35 C71 C225 112.5(15) . . ?
C35 C71 C143 109.8(14) . . ?
N132 O89 Er1 98.0(8) . . ?
C71 C67 H67A 109.5 . . ?
C71 C67 H67B 109.5 . . ?
C71 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C221 C80 H80A 109.5 . . ?
C221 C80 H80B 109.5 . . ?
C221 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N194 C77 H77A 109.3 . . ?
N194 C77 H77B 109.3 . . ?
N194 C77 H77C 109.3 . . ?
N194 C77 H77D 109.3 . . ?
N194 C77 C55 111.4(11) . . ?
N194 C77 C55A 111.4(11) . . ?
H77A C77 H77B 108.0 . . ?
H77C C77 H77D 108.0 . . ?
C55 C77 H77A 109.3 . . ?
C55 C77 H77B 109.3 . . ?
C55A C77 H77C 109.3 . . ?
C55A C77 H77D 109.3 . . ?
C142 C76 H76A 109.5 . . ?
C142 C76 H76B 109.5 . . ?
C142 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C142 C53 H53A 109.5 . . ?
C142 C53 H53B 109.5 . . ?
C142 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C152 C29 H29A 109.5 . . ?
C152 C29 H29B 109.5 . . ?
C152 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C228 C38 H38A 109.5 . . ?
C228 C38 H38B 109.5 . . ?
C228 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C77 C55 H55A 105.5 . . ?
C77 C55 H55B 105.5 . . ?
H55A C55 H55B 106.0 . . ?
C116 C55 C77 127(2) . . ?
C116 C55 H55A 105.5 . . ?
C116 C55 H55B 105.5 . . ?
C71 C35 H35A 109.5 . . ?
C71 C35 H35B 109.5 . . ?
C71 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C152 C27 H27A 109.5 . . ?
C152 C27 H27B 109.5 . . ?
C152 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C85 C47 H47A 109.5 . . ?
C85 C47 H47B 109.5 . . ?
C85 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C155 C36 H36A 109.5 . . ?
C155 C36 H36B 109.5 . . ?
C155 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C142 C98 H98A 109.5 . . ?
C142 C98 H98B 109.5 . . ?
C142 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C152 C126 H12C 109.5 . . ?
C152 C126 H12D 109.5 . . ?
C152 C126 H12E 109.5 . . ?
H12C C126 H12D 109.5 . . ?
H12C C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
N132 O124 Er1 98.4(8) . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C116 C109 H10A 109.5 . . ?
C116 C109 H10B 109.5 . . ?
C116 C109 H10C 109.5 . . ?
C55 C116 C109 101(2) . . ?
C55 C116 H11A 111.5 . . ?
C55 C116 H11B 111.5 . . ?
C109 C116 H11A 111.5 . . ?
C109 C116 H11B 111.5 . . ?
H11A C116 H11B 109.3 . . ?
N8A O115 Er1 97.6(10) . . ?
N8A O111 Er1 97.8(10) . . ?
C107 O117 H117 109.5 . . ?
O117 C107 H10D 109.5 . . ?
O117 C107 H10E 109.5 . . ?
O117 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
Cl3 C1 H1 112.1 . . ?
Cl3 C1 Cl4 118(4) . . ?
Cl3 C1 Cl5 95(3) . . ?
Cl4 C1 H1 112.1 . . ?
Cl5 C1 H1 112.1 . . ?
Cl5 C1 Cl4 105.6(16) . . ?
Cl5A C1A H1A 106.9 . . ?
Cl3A C1A Cl5A 104.9(15) . . ?
Cl3A C1A H1A 106.9 . . ?
Cl3A C1A Cl4A 125(3) . . ?
Cl4A C1A Cl5A 106(3) . . ?
Cl4A C1A H1A 106.9 . . ?
N1 O1 Er1 95.4(9) . . ?
O1 N1 Er1 58.8(7) . . ?
O1 N1 O89A 115.7(15) . . ?
O60A N1 Er1 175(3) . . ?
O60A N1 O1 120.3(17) . . ?
O60A N1 O89A 120.2(17) . . ?
O89A N1 Er1 59.0(7) . . ?
N1 O89A Er1 95.0(9) . . ?
N8 O2 Er1 95.5(10) . . ?
O115 N8A Er1 57.0(8) . . ?
O111 N8A Er1 57.1(8) . . ?
O111 N8A O115 114.1(15) . . ?
O3 N8A Er1 176.4(19) . . ?
O3 N8A O115 120(2) . . ?
O3 N8A O111 126(2) . . ?
N8 O4 Er1 96.7(10) . . ?
C77 C55A H55C 112.9 . . ?
C77 C55A H55D 112.9 . . ?
C77 C55A C5 94(3) . . ?
H55C C55A H55D 110.3 . . ?
C5 C55A H55C 112.9 . . ?
C5 C55A H55D 112.9 . . ?
C55A C5 H5A 110.3 . . ?
C55A C5 H5B 110.3 . . ?
C55A C5 C6 107(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Er1 O198 C23 N158 168.2(9) . . . . ?
Er1 O198 C23 C178 -14.3(17) . . . . ?
Er1 N188 C213 C171 0.6(14) . . . . ?
Er1 N188 C213 C2 178.0(8) . . . . ?
Er1 N188 C182 C201 -176.7(9) . . . . ?
Er1 N188 C182 C25 0.2(14) . . . . ?
Er1 O217 C25 N160 177.2(9) . . . . ?
Er1 O217 C25 C182 -2.8(17) . . . . ?
Er1 N185 C171 C213 -5.6(15) . . . . ?
Er1 N185 C171 C220 177.1(9) . . . . ?
Er1 N185 C178 C23 4.1(14) . . . . ?
Er1 N185 C178 C133 -174.7(10) . . . . ?
Er1 O209 N197 O177 -177.9(11) . . . . ?
Er1 O209 N197 O164 -0.2(15) . . . . ?
Er1 O115 N8A O111 1(3) . . . . ?
Er1 O115 N8A O3 -177(2) . . . . ?
Er1 O111 N8A O115 -1(3) . . . . ?
Er1 O111 N8A O3 177(2) . . . . ?
Er1 O1 N1 O60A 174(3) . . . . ?
Er1 O1 N1 O89A 16(4) . . . . ?
Er16 O179 C140 N194 -168.9(9) . . . . ?
Er16 O179 C140 C168 13.5(18) . . . . ?
Er16 O216 C138 N205 172.5(9) . . . . ?
Er16 O216 C138 C173 -9.4(17) . . . . ?
Er16 O204 N195 O208 -4.5(12) . . . . ?
Er16 O204 N195 O172 179.8(12) . . . . ?
Er16 N183 C173 C167 176.8(9) . . . . ?
Er16 N183 C173 C138 0.6(13) . . . . ?
Er16 N183 C203 C174 -4.3(14) . . . . ?
Er16 N183 C203 C161 -177.3(8) . . . . ?
Er16 O193 N131 O210 10.2(12) . . . . ?
Er16 O193 N131 O212 -174.3(11) . . . . ?
Er16 N184 C174 C192 -174.4(8) . . . . ?
Er16 N184 C174 C203 8.0(14) . . . . ?
Er16 N184 C168 C189 169.5(10) . . . . ?
Er16 N184 C168 C140 -9.3(14) . . . . ?
Er16 O208 N195 O204 4.5(12) . . . . ?
Er16 O208 N195 O172 -179.8(12) . . . . ?
Er16 O210 N131 O193 -10.2(12) . . . . ?
Er16 O210 N131 O212 174.5(11) . . . . ?
Er16 O181 N186 O176 -2.3(14) . . . . ?
Er16 O181 N186 O162 176.6(13) . . . . ?
Er16 O176 N186 O181 2.3(13) . . . . ?
Er16 O176 N186 O162 -176.6(13) . . . . ?
N188 C213 C171 N185 3.2(16) . . . . ?
N188 C213 C171 C220 -179.4(11) . . . . ?
N188 C213 C2 C218 0.8(18) . . . . ?
N188 C213 C2 C235 178.7(11) . . . . ?
N188 C182 C25 O217 1.6(18) . . . . ?
N188 C182 C25 N160 -178.4(11) . . . . ?
N183 C173 C138 O216 5.3(17) . . . . ?
N183 C173 C138 N205 -176.5(11) . . . . ?
N205 C166 C236 C65 170.8(13) . . . . ?
N205 C12 C15 C155 69.6(13) . . . . ?
N184 C174 C192 C206 5.8(18) . . . . ?
N184 C174 C192 C214 -175.2(11) . . . . ?
N184 C174 C203 N183 -2.6(16) . . . . ?
N184 C174 C203 C161 170.8(10) . . . . ?
N184 C168 C189 C211 -175.7(11) . . . . ?
N184 C168 C189 C206 3.5(19) . . . . ?
N184 C168 C140 O179 -2.1(18) . . . . ?
N184 C168 C140 N194 -179.8(11) . . . . ?
N158 C13 C4 C159 174.3(12) . . . . ?
N158 C13 C4 C133 -0.2(18) . . . . ?
N158 C13 C145 C136 -173.5(13) . . . . ?
N185 C171 C220 C191 -2.8(19) . . . . ?
N185 C171 C220 C9 177.6(12) . . . . ?
N185 C178 C23 O198 6.0(18) . . . . ?
N185 C178 C23 N158 -176.3(11) . . . . ?
N185 C178 C133 C191 -2(2) . . . . ?
N185 C178 C133 C4 176.2(12) . . . . ?
N194 C22 C3 C134 175.2(13) . . . . ?
N194 C77 C55 C116 -162(2) . . . . ?
N194 C77 C55A C5 -173(2) . . . . ?
O209 N197 O164 Er1 0.2(14) . . . . ?
N160 C139 C222 C88 -174.5(13) . . . . ?
N160 C227 C87 C85 -77.8(18) . . . . ?
C159 C207 C136 C145 -2(2) . . . . ?
C159 C207 C142 C76 -166.9(14) . . . . ?
C159 C207 C142 C53 -48.6(18) . . . . ?
C159 C207 C142 C98 71.9(18) . . . . ?
C159 C4 C133 C178 -173.0(13) . . . . ?
C159 C4 C133 C191 5(2) . . . . ?
C167 C170 C215 C196 -175.9(12) . . . . ?
C167 C170 C166 N205 4.8(19) . . . . ?
C167 C170 C166 C236 179.2(12) . . . . ?
C167 C173 C138 O216 -171.1(11) . . . . ?
C167 C173 C138 N205 7.1(18) . . . . ?
C174 N184 C168 C189 -4.3(19) . . . . ?
C174 N184 C168 C140 176.9(11) . . . . ?
C211 C187 C163 C134 -3(2) . . . . ?
C211 C187 C163 C228 175.8(12) . . . . ?
C211 C22 C3 C134 -3(2) . . . . ?
C168 N184 C174 C192 -0.5(18) . . . . ?
C168 N184 C174 C203 -178.1(11) . . . . ?
C213 N188 C182 C201 2.6(18) . . . . ?
C213 N188 C182 C25 179.6(10) . . . . ?
C213 C171 C220 C191 -180.0(11) . . . . ?
C213 C171 C220 C9 0.4(18) . . . . ?
C213 C2 C235 C9 1.5(19) . . . . ?
C171 N185 C178 C23 -177.6(11) . . . . ?
C171 N185 C178 C133 3.5(19) . . . . ?
C171 C213 C2 C218 178.0(11) . . . . ?
C171 C213 C2 C235 -4.1(17) . . . . ?
C171 C220 C9 C235 -3.1(19) . . . . ?
C201 C182 C25 O217 178.5(12) . . . . ?
C201 C182 C25 N160 -1.5(19) . . . . ?
C201 C200 C139 N160 -2(2) . . . . ?
C201 C200 C139 C222 -178.6(12) . . . . ?
C201 C200 C129 C225 176.5(12) . . . . ?
C201 C218 C2 C213 -1.4(18) . . . . ?
C201 C218 C2 C235 -179.2(12) . . . . ?
C182 N188 C213 C171 -178.7(10) . . . . ?
C182 N188 C213 C2 -1.4(17) . . . . ?
C182 C201 C200 C139 1.7(19) . . . . ?
C182 C201 C200 C129 -174.7(12) . . . . ?
C182 C201 C218 C2 2.5(19) . . . . ?
C170 C167 C173 N183 -178.1(11) . . . . ?
C170 C167 C173 C138 -2.2(17) . . . . ?
C170 C167 C16 C161 177.6(11) . . . . ?
C170 C215 C196 C152 173.7(12) . . . . ?
C170 C215 C196 C65 -3(2) . . . . ?
C170 C166 C236 C65 -4(2) . . . . ?
O177 N197 O164 Er1 177.8(13) . . . . ?
C178 N185 C171 C213 176.2(11) . . . . ?
C178 N185 C171 C220 -1.1(18) . . . . ?
C173 N183 C203 C174 173.8(10) . . . . ?
C173 N183 C203 C161 0.8(17) . . . . ?
C173 C167 C170 C215 172.8(11) . . . . ?
C173 C167 C170 C166 -3.6(18) . . . . ?
C173 C167 C16 C161 -3.1(17) . . . . ?
C207 C159 C4 C13 1(2) . . . . ?
C207 C159 C4 C133 175.1(13) . . . . ?
C207 C136 C145 C13 -3(2) . . . . ?
C187 C211 C189 C168 172.3(12) . . . . ?
C187 C211 C189 C206 -6.8(19) . . . . ?
C187 C211 C22 N194 -175.7(11) . . . . ?
C187 C211 C22 C3 2.9(19) . . . . ?
C187 C163 C134 C3 3(2) . . . . ?
C187 C163 C228 C148 52.2(18) . . . . ?
C187 C163 C228 C69 175.3(13) . . . . ?
C187 C163 C228 C38 -68.8(16) . . . . ?
C189 C211 C187 C163 -175.8(12) . . . . ?
C189 C211 C22 N194 0.6(19) . . . . ?
C189 C211 C22 C3 179.1(12) . . . . ?
C189 C168 C140 O179 179.1(12) . . . . ?
C189 C168 C140 N194 1.4(19) . . . . ?
C189 C206 C192 C174 -6.4(18) . . . . ?
C189 C206 C192 C214 174.7(11) . . . . ?
C215 C170 C166 N205 -171.7(12) . . . . ?
C215 C170 C166 C236 2.7(19) . . . . ?
C215 C196 C152 C29 -24.4(19) . . . . ?
C215 C196 C152 C27 -146.9(14) . . . . ?
C215 C196 C152 C126 96.0(17) . . . . ?
C215 C196 C65 C236 2(2) . . . . ?
C191 C220 C9 C235 177.4(13) . . . . ?
C192 C174 C203 N183 179.8(10) . . . . ?
C192 C174 C203 C161 -6.8(17) . . . . ?
C192 C206 C189 C211 -178.8(11) . . . . ?
C192 C206 C189 C168 2.1(17) . . . . ?
C192 C214 C19 C161 -2.9(19) . . . . ?
C200 C201 C182 N188 176.7(11) . . . . ?
C200 C201 C182 C25 0.1(19) . . . . ?
C200 C201 C218 C2 -177.4(12) . . . . ?
C200 C139 C222 C88 2(2) . . . . ?
C200 C129 C225 C88 2(2) . . . . ?
C200 C129 C225 C71 -174.3(13) . . . . ?
C166 N205 C12 C15 82.3(14) . . . . ?
C166 N205 C138 O216 172.0(12) . . . . ?
C166 N205 C138 C173 -6.0(18) . . . . ?
C166 C170 C215 C196 0(2) . . . . ?
C166 C236 C65 C196 1(2) . . . . ?
C203 N183 C173 C167 -1.4(17) . . . . ?
C203 N183 C173 C138 -177.6(10) . . . . ?
C203 C174 C192 C206 -176.6(11) . . . . ?
C203 C174 C192 C214 2.4(17) . . . . ?
C203 C161 C16 C167 2.6(16) . . . . ?
C203 C161 C19 C214 -1.7(18) . . . . ?
C218 C201 C182 N188 -3.3(19) . . . . ?
C218 C201 C182 C25 -179.8(12) . . . . ?
C218 C201 C200 C139 -178.4(13) . . . . ?
C218 C201 C200 C129 5(2) . . . . ?
C218 C2 C235 C9 179.2(12) . . . . ?
C220 C191 C133 C178 -2.3(19) . . . . ?
C220 C191 C133 C4 179.8(12) . . . . ?
C220 C9 C235 C2 2(2) . . . . ?
C22 N194 C140 O179 177.3(12) . . . . ?
C22 N194 C140 C168 -5.0(18) . . . . ?
C22 N194 C77 C55 -87.1(16) . . . . ?
C22 N194 C77 C55A -87.1(16) . . . . ?
C22 C211 C187 C163 0(2) . . . . ?
C22 C211 C189 C168 -3.9(18) . . . . ?
C22 C211 C189 C206 177.0(12) . . . . ?
C22 C3 C134 C163 0(2) . . . . ?
C2 C213 C171 N185 -174.3(11) . . . . ?
C2 C213 C171 C220 3.1(17) . . . . ?
C13 N158 C23 O198 176.1(12) . . . . ?
C13 N158 C23 C178 -1.5(18) . . . . ?
C13 N158 C232 C18 -85.3(14) . . . . ?
C13 C4 C133 C178 1.3(18) . . . . ?
C13 C4 C133 C191 179.2(12) . . . . ?
C23 N158 C13 C4 0.4(19) . . . . ?
C23 N158 C13 C145 179.8(12) . . . . ?
C23 N158 C232 C18 96.4(14) . . . . ?
C23 C178 C133 C191 179.4(12) . . . . ?
C23 C178 C133 C4 -3(2) . . . . ?
C25 N160 C139 C200 1(2) . . . . ?
C25 N160 C139 C222 177.1(13) . . . . ?
C25 N160 C227 C87 105.2(14) . . . . ?
C12 N205 C166 C170 174.6(11) . . . . ?
C12 N205 C166 C236 0.3(19) . . . . ?
C12 N205 C138 O216 -2.4(19) . . . . ?
C12 N205 C138 C173 179.5(10) . . . . ?
C12 C15 C155 C36 177.9(12) . . . . ?
C16 C167 C170 C215 -7.9(19) . . . . ?
C16 C167 C170 C166 175.7(12) . . . . ?
C16 C167 C173 N183 2.5(18) . . . . ?
C16 C167 C173 C138 178.4(11) . . . . ?
C16 C161 C203 N183 -1.4(17) . . . . ?
C16 C161 C203 C174 -174.2(10) . . . . ?
C16 C161 C19 C214 179.1(12) . . . . ?
C4 C159 C207 C136 2(2) . . . . ?
C4 C159 C207 C142 -167.3(13) . . . . ?
C4 C13 C145 C136 6(2) . . . . ?
C19 C214 C192 C174 2.6(18) . . . . ?
C19 C214 C192 C206 -178.5(12) . . . . ?
C19 C161 C203 N183 179.3(11) . . . . ?
C19 C161 C203 C174 6.5(17) . . . . ?
C19 C161 C16 C167 -178.2(11) . . . . ?
O141 N8 O2 Er1 158(3) . . . . ?
O141 N8 O4 Er1 -155(3) . . . . ?
C140 N194 C22 C211 4.2(19) . . . . ?
C140 N194 C22 C3 -174.3(13) . . . . ?
C140 N194 C77 C55 86.5(15) . . . . ?
C140 N194 C77 C55A 86.5(15) . . . . ?
C140 C168 C189 C211 3.0(18) . . . . ?
C140 C168 C189 C206 -177.8(11) . . . . ?
C133 C178 C23 O198 -175.1(13) . . . . ?
C133 C178 C23 N158 2.6(19) . . . . ?
C133 C191 C220 C171 4.4(19) . . . . ?
C133 C191 C220 C9 -176.1(12) . . . . ?
C139 N160 C25 O217 -178.9(12) . . . . ?
C139 N160 C25 C182 1.1(18) . . . . ?
C139 N160 C227 C87 -80.0(16) . . . . ?
C139 C200 C129 C225 0(2) . . . . ?
C139 C222 C88 C225 0(2) . . . . ?
C129 C200 C139 N160 174.3(12) . . . . ?
C129 C200 C139 C222 -2(2) . . . . ?
C129 C225 C88 C222 -2(2) . . . . ?
C129 C225 C71 C143 56.9(18) . . . . ?
C129 C225 C71 C67 -60(2) . . . . ?
C129 C225 C71 C35 178.4(15) . . . . ?
C138 N205 C166 C170 0.3(19) . . . . ?
C138 N205 C166 C236 -174.0(13) . . . . ?
C138 N205 C12 C15 -103.1(13) . . . . ?
C134 C163 C228 C148 -128.7(14) . . . . ?
C134 C163 C228 C69 -6(2) . . . . ?
C134 C163 C228 C38 110.3(15) . . . . ?
C136 C207 C142 C76 25(2) . . . . ?
C136 C207 C142 C53 143.3(15) . . . . ?
C136 C207 C142 C98 -96.3(17) . . . . ?
C227 N160 C25 O217 -4(2) . . . . ?
C227 N160 C25 C182 175.7(12) . . . . ?
C227 N160 C139 C200 -173.9(13) . . . . ?
C227 N160 C139 C222 2(2) . . . . ?
C228 C163 C134 C3 -176.3(13) . . . . ?
C232 N158 C13 C4 -177.7(11) . . . . ?
C232 N158 C13 C145 1.7(18) . . . . ?
C232 N158 C23 O198 -5.7(19) . . . . ?
C232 N158 C23 C178 176.7(11) . . . . ?
C232 C18 C221 C80 172.7(12) . . . . ?
C221 C18 C232 N158 174.9(11) . . . . ?
C145 C13 C4 C159 -5(2) . . . . ?
C145 C13 C4 C133 -179.6(12) . . . . ?
C142 C207 C136 C145 167.5(15) . . . . ?
C152 C196 C65 C236 -174.6(13) . . . . ?
C88 C225 C71 C143 -119.2(17) . . . . ?
C88 C225 C71 C67 123.6(17) . . . . ?
C88 C225 C71 C35 2(2) . . . . ?
O60 N132 O89 Er1 175(2) . . . . ?
O60 N132 O124 Er1 -175(2) . . . . ?
C65 C196 C152 C29 152.0(15) . . . . ?
C65 C196 C152 C27 29(2) . . . . ?
C65 C196 C152 C126 -87.7(17) . . . . ?
C71 C225 C88 C222 174.1(14) . . . . ?
O89 N132 O124 Er1 3(2) . . . . ?
C77 N194 C22 C211 177.3(12) . . . . ?
C77 N194 C22 C3 -1.2(19) . . . . ?
C77 N194 C140 O179 3.8(19) . . . . ?
C77 N194 C140 C168 -178.6(11) . . . . ?
C77 C55 C116 C109 54(4) . . . . ?
C77 C55A C5 C6 128(5) . . . . ?
C47 C85 C87 C227 -172.3(14) . . . . ?
O124 N132 O89 Er1 -2(2) . . . . ?
O1 N1 O89A Er1 -16(4) . . . . ?
O60A N1 O89A Er1 -174(3) . . . . ?
O2 N8 O4 Er1 0(3) . . . . ?
O4 N8 O2 Er1 0(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_z_ccdc1_amended     
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.190 Report
RESPONSE: Despite the moderate crystal quality, the best dataset 
was selected from several collections, yielding a reliable structural 
model.
;
_vrf_PLAT973_z_ccdc1_amended     
;
PROBLEM: Check Calcd Positive Resid. Density on      Er16       1.72 eA-3
RESPONSE: Residual density near the metal site appears at chemically 
meaningless distances and is most likely a truncation effect, but it does
 not interfere with the solution of the correct structural model.
;
_vrf_RINTA01_z_ccdc1_amended     
;
PROBLEM: The Value of Rint is Greater Than 0.18 .........      0.190 Report
RESPONSE: Despite the moderate crystal quality, the best dataset 
was selected from several collections, yielding a reliable structural 
model.
;
# start Validation Reply Form
_vrf_THETM01_z_ccdc1_amended     
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.53 Ang-1
RESPONSE: The crystal quality was modest. Despite numerous attempts 
and the collection of full-sphere data, the high-angle reflections remained 
weak. The best available dataset was selected for refinement; nevertheless, 
this alert persists.
;
