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

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

data_mxm393cc
_database_code_depnum_ccdc_archive 'CCDC 2022326'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT306_mxm393cc            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O01W Check

RESPONSE: It is not possible to localize H-atoms from experimental data.
;

_vrf_PLAT430_mxm393cc            
;
PROBLEM: Short Inter D...A Contact

RESPONSE: These distances lie within the typical OH...N and OH...O H-bonds.
It is not possible to localize H-atoms from experimental data.
;

_vrf_PLAT431_mxm393cc            
;
PROBLEM: Short Inter D...A Contact

RESPONSE: These distances lie within the typical OH...N and OH...O H-bonds.
It is not possible to localize H-atoms from experimental data.
;


_vrf_PLAT971_mxm393cc            
;
PROBLEM: Check Calcd Resid. Dens. 1.21A From Cl3 2.57 eA-3

RESPONSE: This might be caused by unaccounted for twinning.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H37 Cl2 Dy3 N6 O12, 2(Cl), 7(H2 O)'
_chemical_formula_sum            'C39 H51 Cl4 Dy3 N6 O19'
_chemical_formula_weight         1537.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1440(3)
_cell_length_b                   17.5135(4)
_cell_length_c                   17.9653(4)
_cell_angle_alpha                62.865(2)
_cell_angle_beta                 73.868(2)
_cell_angle_gamma                78.120(2)
_cell_volume                     2716.81(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10334
_cell_measurement_theta_min      2.240
_cell_measurement_theta_max      29.301
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0559038
_diffrn_orient_matrix_UB_12      0.0156906
_diffrn_orient_matrix_UB_13      0.0036850
_diffrn_orient_matrix_UB_21      0.0205588
_diffrn_orient_matrix_UB_22      -0.0422692
_diffrn_orient_matrix_UB_23      0.0284298
_diffrn_orient_matrix_UB_31      0.0423813
_diffrn_orient_matrix_UB_32      -0.0074909
_diffrn_orient_matrix_UB_33      -0.0351899

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             1490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    4.353
_shelx_estimated_absorpt_T_min   0.489
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66799
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            58606
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         32.261
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17881
_reflns_number_gt                10524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+5.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17881
_refine_ls_number_parameters     745
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.11037(3) 0.40486(2) 0.31733(2) 0.02602(9) Uani 1 1 d D . . . .
Dy2 Dy 0.28879(4) 0.23756(2) 0.46997(2) 0.02972(9) Uani 1 1 d D . . . .
Dy3 Dy 0.39726(3) 0.27877(2) 0.25123(2) 0.02879(9) Uani 1 1 d D . . . .
Cl1 Cl 0.21363(19) 0.55308(11) 0.26089(11) 0.0334(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1258(6) 0.1192(3) 0.5464(3) 0.1511(19) Uani 1 1 d . U . . .
Cl3 Cl -0.0112(5) 0.1850(4) 0.2917(4) 0.1088(17) Uani 0.655(5) 1 d . U P A 1
Cl3' Cl -0.0023(10) 0.0881(8) 0.4392(8) 0.1088(17) Uani 0.345(5) 1 d . U P A 2
Cl4 Cl 0.6142(2) 0.43739(14) 0.32559(13) 0.0433(5) Uani 1 1 d . . . . .
O1 O -0.0874(4) 0.3348(3) 0.3516(4) 0.0412(13) Uani 1 1 d D . . . .
H1A H -0.165050 0.358160 0.358760 0.062 Uiso 1 1 d D U . . .
H1B H -0.087520 0.294150 0.338180 0.062 Uiso 1 1 d D U . . .
O2 O 0.4633(6) 0.2957(3) 0.4828(3) 0.0413(13) Uani 1 1 d D . . . .
H2A H 0.453(4) 0.300(4) 0.5292(16) 0.062 Uiso 1 1 d D U . . .
H2B H 0.493(5) 0.341(2) 0.4405(16) 0.062 Uiso 1 1 d D U . . .
O3 O 0.2891(6) 0.1977(3) 0.2177(3) 0.0410(13) Uani 1 1 d D . . . .
H3A H 0.335(2) 0.154(3) 0.212(4) 0.062 Uiso 1 1 d D U . . .
H3B H 0.207(2) 0.187(4) 0.244(3) 0.062 Uiso 1 1 d D U . . .
O4 O 0.5902(4) 0.3470(4) 0.2197(3) 0.0399(13) Uani 1 1 d D . . . .
H4A H 0.612020 0.348340 0.261110 0.060 Uiso 1 1 d D U . . .
H4B H 0.658320 0.333290 0.188520 0.060 Uiso 1 1 d D U . . .
O01W O 0.5319(9) 0.3641(7) 0.7105(6) 0.106(3) Uani 1 1 d . . . . .
O02W O 0.8392(10) 0.3005(14) 0.1438(7) 0.069(5) Uani 0.78(3) 1 d . . P B 1
O03W O 0.4378(19) 0.1129(11) 0.1274(9) 0.075(5) Uani 0.614(19) 1 d . . P C 1
O04W O 0.5725(14) 0.2548(8) 0.6312(8) 0.052(3) Uani 0.582(14) 1 d . . P D 1
O05W O 0.242(3) -0.151(2) 0.320(2) 0.113(10) Uiso 0.3333 1 d . . P E 1
O06W O 0.847(4) 0.347(4) 0.145(3) 0.069(5) Uani 0.22(3) 1 d . . P B 2
O07W O 0.389(3) 0.0797(18) 0.1277(15) 0.075(5) Uani 0.386(19) 1 d . . P C 2
O08W O 0.491(2) 0.2488(11) 0.6473(11) 0.052(3) Uani 0.418(14) 1 d . . P D 2
O09W O 0.342(2) -0.0924(15) 0.2148(14) 0.125(7) Uani 0.5 1 d . U P F 2
O10W O -0.2884(16) 0.2463(10) 0.7930(10) 0.119(5) Uani 0.6667 1 d . U P . .
O11W O 0.3814(16) -0.1356(12) 0.0429(11) 0.104(6) Uani 0.5 1 d . . P . .
O12W O 0.369(2) 0.0149(13) 0.0461(13) 0.114(7) Uani 0.5 1 d . . P G 1
O13W O -0.186(2) 0.2206(11) 0.5185(12) 0.106(6) Uani 0.5 1 d . . P H 2
C10 C 0.1351(7) 0.5003(5) 0.0790(5) 0.0329(17) Uani 1 1 d . . . . .
H10 H 0.143925 0.529880 0.018688 0.039 Uiso 1 1 calc R U . . .
O11 O -0.0094(5) 0.4888(3) 0.2112(3) 0.0348(12) Uani 1 1 d . . . . .
O12 O 0.2377(5) 0.3934(3) 0.1906(3) 0.0320(12) Uani 1 1 d . . . . .
C110 C 0.0175(8) 0.5236(5) 0.1311(5) 0.0330(17) Uani 1 1 d . . . . .
C111 C -0.0876(8) 0.5953(5) 0.0888(4) 0.0321(16) Uani 1 1 d . . . . .
C112 C -0.2142(8) 0.6070(5) 0.1392(5) 0.0388(19) Uani 1 1 d . . . . .
H112 H -0.235926 0.570135 0.198563 0.047 Uiso 1 1 calc R U . . .
C113 C -0.3076(8) 0.6734(5) 0.1008(5) 0.042(2) Uani 1 1 d . . . . .
H113 H -0.396245 0.682178 0.133083 0.051 Uiso 1 1 calc R U . . .
C114 C -0.2700(9) 0.7274(6) 0.0142(5) 0.048(2) Uani 1 1 d . . . . .
H114 H -0.330585 0.774983 -0.013616 0.057 Uiso 1 1 calc R U . . .
C115 C -0.1420(9) 0.7095(6) -0.0299(5) 0.047(2) Uani 1 1 d . . . . .
H115 H -0.117343 0.745603 -0.089341 0.057 Uiso 1 1 calc R U . . .
N116 N -0.0506(7) 0.6451(5) 0.0050(4) 0.0416(17) Uani 1 1 d . . . . .
C120 C 0.2340(7) 0.4398(4) 0.1088(4) 0.0256(14) Uani 1 1 d . . . . .
C121 C 0.3610(8) 0.4177(5) 0.0498(4) 0.0330(17) Uani 1 1 d . . . . .
N122 N 0.4501(6) 0.3524(4) 0.0903(4) 0.0339(15) Uani 1 1 d . . . . .
O123 O 0.1907(5) 0.2560(3) 0.3561(3) 0.0302(11) Uani 1 1 d . . . . .
H123 H 0.128173 0.214003 0.364715 0.036 Uiso 1 1 calc R U . . .
C123 C 0.5636(8) 0.3312(5) 0.0415(5) 0.0379(19) Uani 1 1 d . . . . .
H12A H 0.624703 0.283538 0.068640 0.045 Uiso 1 1 calc R U . . .
C124 C 0.5959(9) 0.3749(5) -0.0457(5) 0.0398(19) Uani 1 1 d . . . . .
H124 H 0.679342 0.359493 -0.078012 0.048 Uiso 1 1 calc R U . . .
C125 C 0.5048(8) 0.4418(5) -0.0857(4) 0.0358(18) Uani 1 1 d . . . . .
H125 H 0.524129 0.472497 -0.146228 0.043 Uiso 1 1 calc R U . . .
C126 C 0.3857(8) 0.4638(5) -0.0373(4) 0.0355(18) Uani 1 1 d . . . . .
H126 H 0.321925 0.509895 -0.063789 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0110(8) 0.3235(5) 0.6092(5) 0.040(2) Uani 1 1 d . . . . .
H20 H -0.064952 0.338512 0.646566 0.048 Uiso 1 1 calc R U . . .
O21 O 0.2196(6) 0.2338(4) 0.6040(3) 0.0459(15) Uani 1 1 d . . . . .
O22 O 0.1016(5) 0.3409(3) 0.4662(3) 0.0316(11) Uani 1 1 d . . . . .
C210 C 0.1167(9) 0.2631(5) 0.6456(5) 0.0403(19) Uani 1 1 d . . . . .
C211 C 0.1138(10) 0.2339(5) 0.7378(5) 0.046(2) Uani 1 1 d . . . . .
N212 N 0.2386(10) 0.2015(6) 0.7634(5) 0.067(2) Uani 1 1 d . . . . .
C213 C 0.2379(12) 0.1720(7) 0.8501(6) 0.064(3) Uani 1 1 d . . . . .
H213 H 0.321405 0.150745 0.870045 0.077 Uiso 1 1 calc R U . . .
C214 C 0.1142(12) 0.1740(7) 0.9063(6) 0.063(3) Uani 1 1 d . . . . .
H214 H 0.112253 0.151886 0.965666 0.075 Uiso 1 1 calc R U . . .
C215 C -0.0044(11) 0.2072(6) 0.8776(5) 0.059(3) Uani 1 1 d . . . . .
H215 H -0.088282 0.209434 0.916991 0.071 Uiso 1 1 calc R U . . .
C216 C -0.0052(8) 0.2372(5) 0.7934(4) 0.041(2) Uani 1 1 d . . . . .
H216 H -0.088969 0.260379 0.773945 0.049 Uiso 1 1 calc R U . . .
C220 C 0.0104(7) 0.3623(4) 0.5232(4) 0.0265(15) Uani 1 1 d . . . . .
C221 C -0.0983(7) 0.4314(5) 0.4868(4) 0.0284(15) Uani 1 1 d . . . . .
N222 N -0.0733(6) 0.4713(4) 0.4012(4) 0.0315(14) Uani 1 1 d . . . . .
C223 C -0.1644(8) 0.5351(5) 0.3668(5) 0.0339(17) Uani 1 1 d . . . . .
H223 H -0.148156 0.563758 0.306148 0.041 Uiso 1 1 calc R U . . .
C224 C -0.2804(8) 0.5630(5) 0.4119(5) 0.0413(19) Uani 1 1 d . . . . .
H224 H -0.340306 0.610646 0.383423 0.050 Uiso 1 1 calc R U . . .
C225 C -0.3076(8) 0.5200(5) 0.4997(5) 0.0401(19) Uani 1 1 d . . . . .
H225 H -0.389202 0.535624 0.533220 0.048 Uiso 1 1 calc R U . . .
C226 C -0.2148(8) 0.4541(5) 0.5379(5) 0.0394(19) Uani 1 1 d . . . . .
H226 H -0.229799 0.424300 0.598457 0.047 Uiso 1 1 calc R U . . .
C310 C 0.6585(9) 0.1267(6) 0.2640(6) 0.050(2) Uani 1 1 d D . . . .
C30 C 0.6609(8) 0.1014(6) 0.3488(6) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.737771 0.064254 0.369573 0.055 Uiso 1 1 calc R U . . .
O31 O 0.5714(6) 0.1804(4) 0.2248(4) 0.0464(15) Uani 1 1 d . . . . .
O32 O 0.4547(5) 0.1823(3) 0.3824(3) 0.0333(12) Uani 1 1 d . . . . .
C311 C 0.7696(17) 0.0917(11) 0.2072(11) 0.048(4) Uani 0.6667 1 d D U P G 1
N312 N 0.7290(14) 0.0832(8) 0.1450(7) 0.053(4) Uani 0.6667 1 d D U P G 1
C313 C 0.8241(17) 0.0432(10) 0.0981(9) 0.056(4) Uani 0.6667 1 d D U P G 1
H313 H 0.799118 0.036145 0.054529 0.068 Uiso 0.6667 1 calc R U P G 1
C314 C 0.9518(17) 0.0143(12) 0.1145(10) 0.069(5) Uani 0.6667 1 d D U P G 1
H314 H 1.015782 -0.013356 0.082527 0.083 Uiso 0.6667 1 calc R U P G 1
C315 C 0.9892(15) 0.0241(11) 0.1753(10) 0.068(4) Uani 0.6667 1 d D U P G 1
H315 H 1.079475 0.003584 0.185789 0.082 Uiso 0.6667 1 calc R U P G 1
C316 C 0.8955(14) 0.0647(10) 0.2240(9) 0.058(4) Uani 0.6667 1 d D U P G 1
H316 H 0.921256 0.072420 0.266877 0.070 Uiso 0.6667 1 calc R U P G 1
C31' C 0.763(3) 0.0679(14) 0.2296(13) 0.040(8) Uani 0.3333 1 d D U P G 2
N32' N 0.8438(19) 0.0032(12) 0.2791(10) 0.039(5) Uani 0.3333 1 d D U P G 2
C33' C 0.945(2) -0.0413(15) 0.2398(13) 0.053(7) Uani 0.3333 1 d D U P G 2
H33' H 1.002719 -0.087400 0.272267 0.064 Uiso 0.3333 1 calc R U P G 2
C34' C 0.961(3) -0.0191(16) 0.1553(13) 0.051(7) Uani 0.3333 1 d D U P G 2
H34' H 1.029357 -0.050569 0.129248 0.061 Uiso 0.3333 1 calc R U P G 2
C35' C 0.882(3) 0.0466(15) 0.1076(12) 0.035(6) Uani 0.3333 1 d D U P G 2
H35' H 0.896039 0.061899 0.048142 0.042 Uiso 0.3333 1 calc R U P G 2
C36' C 0.778(2) 0.0930(16) 0.1461(12) 0.035(6) Uani 0.3333 1 d D U P G 2
H36' H 0.721371 0.140168 0.113534 0.042 Uiso 0.3333 1 calc R U P G 2
C320 C 0.5608(7) 0.1259(5) 0.4055(5) 0.0286(15) Uani 1 1 d . . . . .
O321 O 0.3381(5) 0.3564(3) 0.3369(3) 0.0287(11) Uani 1 1 d . . . . .
H321 H 0.400864 0.398185 0.328333 0.034 Uiso 1 1 calc R U . . .
C321 C 0.5606(8) 0.0889(5) 0.4974(5) 0.0339(17) Uani 1 1 d . . . . .
N322 N 0.4472(8) 0.1147(4) 0.5455(4) 0.0432(17) Uani 1 1 d . . . . .
C323 C 0.4426(11) 0.0816(5) 0.6297(5) 0.053(2) Uani 1 1 d . . . . .
H323 H 0.364404 0.098547 0.664362 0.063 Uiso 1 1 calc R U . . .
C324 C 0.5431(11) 0.0253(6) 0.6685(6) 0.057(3) Uani 1 1 d . . . . .
H324 H 0.533911 0.003626 0.728592 0.068 Uiso 1 1 calc R U . . .
C325 C 0.6570(10) 0.0003(6) 0.6203(6) 0.060(3) Uani 1 1 d . . . . .
H325 H 0.729578 -0.037636 0.645840 0.073 Uiso 1 1 calc R U . . .
C326 C 0.6647(9) 0.0317(6) 0.5329(6) 0.049(2) Uani 1 1 d . . . . .
H326 H 0.741297 0.013657 0.498118 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O11 2.295(5) . ?
Dy1 O1 2.355(4) . ?
Dy1 O321 2.356(5) . ?
Dy1 O12 2.359(4) . ?
Dy1 O22 2.365(5) . ?
Dy1 O123 2.394(5) . ?
Dy1 N222 2.499(5) . ?
Dy1 Cl1 2.6443(19) . ?
Dy1 Dy3 3.5471(4) . ?
Dy1 Dy2 3.5533(5) . ?
Dy2 O21 2.288(5) . ?
Dy2 O2 2.325(6) . ?
Dy2 O22 2.331(5) . ?
Dy2 O32 2.344(5) . ?
Dy2 O321 2.350(5) . ?
Dy2 O123 2.382(5) . ?
Dy2 N322 2.485(7) . ?
Dy2 Cl2 2.544(6) . ?
Dy2 Dy3 3.5371(5) . ?
Dy3 O4 2.304(5) . ?
Dy3 O31 2.311(5) . ?
Dy3 O3 2.318(6) . ?
Dy3 O32 2.340(5) . ?
Dy3 O12 2.341(5) . ?
Dy3 O123 2.359(5) . ?
Dy3 O321 2.374(4) . ?
Dy3 N122 2.516(6) . ?
O1 H1A 0.8148 . ?
O1 H1B 0.8497 . ?
O2 H2A 0.849(5) . ?
O2 H2B 0.848(5) . ?
O3 H3A 0.846(5) . ?
O3 H3B 0.848(5) . ?
O4 H4A 0.8442 . ?
O4 H4B 0.8295 . ?
C10 C120 1.327(9) . ?
C10 C110 1.412(9) . ?
C10 H10 0.9500 . ?
O11 C110 1.252(8) . ?
O12 C120 1.324(8) . ?
C110 C111 1.523(10) . ?
C111 N116 1.338(9) . ?
C111 C112 1.387(10) . ?
C112 C113 1.380(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(11) . ?
C114 H114 0.9500 . ?
C115 N116 1.331(10) . ?
C115 H115 0.9500 . ?
C120 C121 1.530(9) . ?
C121 N122 1.355(9) . ?
C121 C126 1.370(10) . ?
N122 C123 1.340(9) . ?
O123 H123 1.0000 . ?
C123 C124 1.368(10) . ?
C123 H12A 0.9500 . ?
C124 C125 1.377(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.376(10) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C20 C220 1.377(10) . ?
C20 C210 1.410(11) . ?
C20 H20 0.9500 . ?
O21 C210 1.268(9) . ?
O22 C220 1.313(7) . ?
C210 C211 1.486(10) . ?
C211 C216 1.347(11) . ?
C211 N212 1.388(12) . ?
N212 C213 1.398(11) . ?
C213 C214 1.381(14) . ?
C213 H213 0.9500 . ?
C214 C215 1.354(14) . ?
C214 H214 0.9500 . ?
C215 C216 1.358(11) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C220 C221 1.495(10) . ?
C221 N222 1.338(9) . ?
C221 C226 1.391(9) . ?
N222 C223 1.321(9) . ?
C223 C224 1.369(10) . ?
C223 H223 0.9500 . ?
C224 C225 1.375(11) . ?
C224 H224 0.9500 . ?
C225 C226 1.371(11) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C310 O31 1.249(10) . ?
C310 C30 1.386(12) . ?
C310 C31' 1.525(12) . ?
C310 C311 1.527(12) . ?
C30 C320 1.377(10) . ?
C30 H30 0.9500 . ?
O32 C320 1.319(8) . ?
C311 C316 1.33(2) . ?
C311 N312 1.37(2) . ?
N312 C313 1.394(16) . ?
C313 C314 1.35(2) . ?
C313 H313 0.9500 . ?
C314 C315 1.34(2) . ?
C314 H314 0.9500 . ?
C315 C316 1.414(17) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C31' C36' 1.33(2) . ?
C31' N32' 1.36(2) . ?
N32' C33' 1.388(17) . ?
C33' C34' 1.35(2) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.34(2) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.419(19) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
C320 C321 1.474(10) . ?
O321 H321 1.0000 . ?
C321 N322 1.365(10) . ?
C321 C326 1.371(11) . ?
N322 C323 1.341(10) . ?
C323 C324 1.361(12) . ?
C323 H323 0.9500 . ?
C324 C325 1.363(13) . ?
C324 H324 0.9500 . ?
C325 C326 1.392(13) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?

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
O11 Dy1 O1 73.96(19) . . ?
O11 Dy1 O321 140.64(16) . . ?
O1 Dy1 O321 133.84(16) . . ?
O11 Dy1 O12 72.27(16) . . ?
O1 Dy1 O12 103.36(17) . . ?
O321 Dy1 O12 73.82(16) . . ?
O11 Dy1 O22 145.51(16) . . ?
O1 Dy1 O22 86.20(18) . . ?
O321 Dy1 O22 72.67(16) . . ?
O12 Dy1 O22 141.04(16) . . ?
O11 Dy1 O123 125.42(18) . . ?
O1 Dy1 O123 74.63(15) . . ?
O321 Dy1 O123 60.27(17) . . ?
O12 Dy1 O123 73.11(16) . . ?
O22 Dy1 O123 73.34(16) . . ?
O11 Dy1 N222 82.77(18) . . ?
O1 Dy1 N222 74.70(17) . . ?
O321 Dy1 N222 126.42(18) . . ?
O12 Dy1 N222 154.29(18) . . ?
O22 Dy1 N222 64.65(18) . . ?
O123 Dy1 N222 128.80(18) . . ?
O11 Dy1 Cl1 80.58(15) . . ?
O1 Dy1 Cl1 146.73(11) . . ?
O321 Dy1 Cl1 79.17(13) . . ?
O12 Dy1 Cl1 88.55(13) . . ?
O22 Dy1 Cl1 104.01(13) . . ?
O123 Dy1 Cl1 138.54(12) . . ?
N222 Dy1 Cl1 81.25(15) . . ?
O11 Dy1 Dy3 112.38(11) . . ?
O1 Dy1 Dy3 107.26(8) . . ?
O321 Dy1 Dy3 41.60(11) . . ?
O12 Dy1 Dy3 40.82(11) . . ?
O22 Dy1 Dy3 100.22(11) . . ?
O123 Dy1 Dy3 41.36(11) . . ?
N222 Dy1 Dy3 164.78(14) . . ?
Cl1 Dy1 Dy3 102.01(4) . . ?
O11 Dy1 Dy2 167.17(13) . . ?
O1 Dy1 Dy2 98.03(12) . . ?
O321 Dy1 Dy2 40.91(11) . . ?
O12 Dy1 Dy2 100.57(11) . . ?
O22 Dy1 Dy2 40.46(11) . . ?
O123 Dy1 Dy2 41.80(12) . . ?
N222 Dy1 Dy2 105.09(14) . . ?
Cl1 Dy1 Dy2 110.34(4) . . ?
Dy3 Dy1 Dy2 59.757(9) . . ?
O21 Dy2 O2 75.6(2) . . ?
O21 Dy2 O22 73.12(18) . . ?
O2 Dy2 O22 103.55(18) . . ?
O21 Dy2 O32 144.65(18) . . ?
O2 Dy2 O32 88.60(19) . . ?
O22 Dy2 O32 142.06(16) . . ?
O21 Dy2 O321 129.17(18) . . ?
O2 Dy2 O321 76.44(18) . . ?
O22 Dy2 O321 73.40(15) . . ?
O32 Dy2 O321 74.89(16) . . ?
O21 Dy2 O123 139.33(19) . . ?
O2 Dy2 O123 135.95(18) . . ?
O22 Dy2 O123 74.18(16) . . ?
O32 Dy2 O123 72.37(16) . . ?
O321 Dy2 O123 60.53(17) . . ?
O21 Dy2 N322 80.1(2) . . ?
O2 Dy2 N322 73.0(2) . . ?
O22 Dy2 N322 152.91(19) . . ?
O32 Dy2 N322 64.97(19) . . ?
O321 Dy2 N322 129.3(2) . . ?
O123 Dy2 N322 127.47(19) . . ?
O21 Dy2 Cl2 77.7(2) . . ?
O2 Dy2 Cl2 144.81(18) . . ?
O22 Dy2 Cl2 90.07(17) . . ?
O32 Dy2 Cl2 100.42(17) . . ?
O321 Dy2 Cl2 138.75(17) . . ?
O123 Dy2 Cl2 78.79(17) . . ?
N322 Dy2 Cl2 80.2(2) . . ?
O21 Dy2 Dy3 170.94(15) . . ?
O2 Dy2 Dy3 99.37(13) . . ?
O22 Dy2 Dy3 101.22(11) . . ?
O32 Dy2 Dy3 40.91(12) . . ?
O321 Dy2 Dy3 41.77(11) . . ?
O123 Dy2 Dy3 41.50(11) . . ?
N322 Dy2 Dy3 105.86(15) . . ?
Cl2 Dy2 Dy3 109.72(12) . . ?
O21 Dy2 Dy1 113.96(13) . . ?
O2 Dy2 Dy1 108.30(13) . . ?
O22 Dy2 Dy1 41.18(11) . . ?
O32 Dy2 Dy1 100.91(12) . . ?
O321 Dy2 Dy1 41.04(11) . . ?
O123 Dy2 Dy1 42.07(11) . . ?
N322 Dy2 Dy1 165.88(15) . . ?
Cl2 Dy2 Dy1 103.29(12) . . ?
Dy3 Dy2 Dy1 60.034(9) . . ?
O4 Dy3 O31 78.54(19) . . ?
O4 Dy3 O3 146.65(15) . . ?
O31 Dy3 O3 76.0(2) . . ?
O4 Dy3 O32 88.31(17) . . ?
O31 Dy3 O32 72.83(18) . . ?
O3 Dy3 O32 104.14(18) . . ?
O4 Dy3 O12 102.75(18) . . ?
O31 Dy3 O12 144.35(18) . . ?
O3 Dy3 O12 86.24(18) . . ?
O32 Dy3 O12 142.35(15) . . ?
O4 Dy3 O123 134.91(15) . . ?
O31 Dy3 O123 129.97(19) . . ?
O3 Dy3 O123 78.41(18) . . ?
O32 Dy3 O123 72.86(16) . . ?
O12 Dy3 O123 74.08(16) . . ?
O4 Dy3 O321 75.21(15) . . ?
O31 Dy3 O321 138.27(19) . . ?
O3 Dy3 O321 137.71(17) . . ?
O32 Dy3 O321 74.53(16) . . ?
O12 Dy3 O321 73.84(16) . . ?
O123 Dy3 O321 60.53(17) . . ?
O4 Dy3 N122 76.90(18) . . ?
O31 Dy3 N122 81.31(19) . . ?
O3 Dy3 N122 78.3(2) . . ?
O32 Dy3 N122 152.33(18) . . ?
O12 Dy3 N122 64.77(17) . . ?
O123 Dy3 N122 133.53(19) . . ?
O321 Dy3 N122 122.43(18) . . ?
O4 Dy3 Dy2 98.22(9) . . ?
O31 Dy3 Dy2 113.77(14) . . ?
O3 Dy3 Dy2 111.55(13) . . ?
O32 Dy3 Dy2 41.00(11) . . ?
O12 Dy3 Dy2 101.41(11) . . ?
O123 Dy3 Dy2 42.00(12) . . ?
O321 Dy3 Dy2 41.26(11) . . ?
N122 Dy3 Dy2 163.23(13) . . ?
O4 Dy3 Dy1 106.90(11) . . ?
O31 Dy3 Dy1 172.03(15) . . ?
O3 Dy3 Dy1 100.93(13) . . ?
O32 Dy3 Dy1 101.18(11) . . ?
O12 Dy3 Dy1 41.20(11) . . ?
O123 Dy3 Dy1 42.12(11) . . ?
O321 Dy3 Dy1 41.23(11) . . ?
N122 Dy3 Dy1 105.42(13) . . ?
Dy2 Dy3 Dy1 60.209(9) . . ?
Dy1 O1 H1A 122.2 . . ?
Dy1 O1 H1B 123.1 . . ?
H1A O1 H1B 110.3 . . ?
Dy2 O2 H2A 116.9(11) . . ?
Dy2 O2 H2B 116.9(11) . . ?
H2A O2 H2B 110.1(13) . . ?
Dy3 O3 H3A 118.0(11) . . ?
Dy3 O3 H3B 117.6(11) . . ?
H3A O3 H3B 110.6(14) . . ?
Dy3 O4 H4A 116.7 . . ?
Dy3 O4 H4B 114.7 . . ?
H4A O4 H4B 111.5 . . ?
C120 C10 C110 124.2(7) . . ?
C120 C10 H10 117.9 . . ?
C110 C10 H10 117.9 . . ?
C110 O11 Dy1 136.5(5) . . ?
C120 O12 Dy3 128.5(4) . . ?
C120 O12 Dy1 133.2(4) . . ?
Dy3 O12 Dy1 97.98(17) . . ?
O11 C110 C10 124.9(7) . . ?
O11 C110 C111 116.1(6) . . ?
C10 C110 C111 119.0(6) . . ?
N116 C111 C112 123.7(7) . . ?
N116 C111 C110 117.7(6) . . ?
C112 C111 C110 118.5(6) . . ?
C113 C112 C111 118.3(7) . . ?
C113 C112 H112 120.9 . . ?
C111 C112 H112 120.9 . . ?
C112 C113 C114 119.0(7) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C115 C114 C113 117.9(7) . . ?
C115 C114 H114 121.1 . . ?
C113 C114 H114 121.1 . . ?
N116 C115 C114 124.5(8) . . ?
N116 C115 H115 117.8 . . ?
C114 C115 H115 117.8 . . ?
C115 N116 C111 116.7(7) . . ?
O12 C120 C10 125.4(6) . . ?
O12 C120 C121 112.2(6) . . ?
C10 C120 C121 122.4(6) . . ?
N122 C121 C126 122.7(6) . . ?
N122 C121 C120 115.1(6) . . ?
C126 C121 C120 122.1(6) . . ?
C123 N122 C121 117.3(6) . . ?
C123 N122 Dy3 123.5(5) . . ?
C121 N122 Dy3 119.2(4) . . ?
Dy3 O123 Dy2 96.50(18) . . ?
Dy3 O123 Dy1 96.52(17) . . ?
Dy2 O123 Dy1 96.13(17) . . ?
Dy3 O123 H123 120.6 . . ?
Dy2 O123 H123 120.6 . . ?
Dy1 O123 H123 120.6 . . ?
N122 C123 C124 123.2(7) . . ?
N122 C123 H12A 118.4 . . ?
C124 C123 H12A 118.4 . . ?
C123 C124 C125 118.6(7) . . ?
C123 C124 H124 120.7 . . ?
C125 C124 H124 120.7 . . ?
C126 C125 C124 119.6(7) . . ?
C126 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
C121 C126 C125 118.6(7) . . ?
C121 C126 H126 120.7 . . ?
C125 C126 H126 120.7 . . ?
C220 C20 C210 124.4(6) . . ?
C220 C20 H20 117.8 . . ?
C210 C20 H20 117.8 . . ?
C210 O21 Dy2 137.5(5) . . ?
C220 O22 Dy2 135.5(4) . . ?
C220 O22 Dy1 126.1(4) . . ?
Dy2 O22 Dy1 98.35(16) . . ?
O21 C210 C20 124.3(7) . . ?
O21 C210 C211 116.5(7) . . ?
C20 C210 C211 119.2(7) . . ?
C216 C211 N212 122.1(7) . . ?
C216 C211 C210 121.1(8) . . ?
N212 C211 C210 116.7(7) . . ?
C211 N212 C213 117.7(8) . . ?
C214 C213 N212 119.1(10) . . ?
C214 C213 H213 120.4 . . ?
N212 C213 H213 120.4 . . ?
C215 C214 C213 120.6(9) . . ?
C215 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
C214 C215 C216 120.9(9) . . ?
C214 C215 H215 119.5 . . ?
C216 C215 H215 119.5 . . ?
C211 C216 C215 119.4(8) . . ?
C211 C216 H216 120.3 . . ?
C215 C216 H216 120.3 . . ?
O22 C220 C20 123.7(6) . . ?
O22 C220 C221 113.9(6) . . ?
C20 C220 C221 122.4(6) . . ?
N222 C221 C226 122.4(7) . . ?
N222 C221 C220 115.0(6) . . ?
C226 C221 C220 122.6(6) . . ?
C223 N222 C221 116.7(6) . . ?
C223 N222 Dy1 123.3(5) . . ?
C221 N222 Dy1 118.9(4) . . ?
N222 C223 C224 125.0(7) . . ?
N222 C223 H223 117.5 . . ?
C224 C223 H223 117.5 . . ?
C223 C224 C225 118.0(7) . . ?
C223 C224 H224 121.0 . . ?
C225 C224 H224 121.0 . . ?
C226 C225 C224 118.7(7) . . ?
C226 C225 H225 120.7 . . ?
C224 C225 H225 120.7 . . ?
C225 C226 C221 119.1(7) . . ?
C225 C226 H226 120.4 . . ?
C221 C226 H226 120.4 . . ?
O31 C310 C30 125.6(7) . . ?
O31 C310 C31' 123.9(13) . . ?
C30 C310 C31' 109.7(12) . . ?
O31 C310 C311 112.7(10) . . ?
C30 C310 C311 121.7(10) . . ?
C320 C30 C310 125.2(7) . . ?
C320 C30 H30 117.4 . . ?
C310 C30 H30 117.4 . . ?
C310 O31 Dy3 135.9(5) . . ?
C320 O32 Dy3 134.7(4) . . ?
C320 O32 Dy2 125.7(4) . . ?
Dy3 O32 Dy2 98.09(17) . . ?
C316 C311 N312 123.2(10) . . ?
C316 C311 C310 120.0(15) . . ?
N312 C311 C310 116.5(13) . . ?
C311 N312 C313 117.9(12) . . ?
C314 C313 N312 120.1(14) . . ?
C314 C313 H313 120.0 . . ?
N312 C313 H313 120.0 . . ?
C315 C314 C313 120.8(13) . . ?
C315 C314 H314 119.6 . . ?
C313 C314 H314 119.6 . . ?
C314 C315 C316 120.6(14) . . ?
C314 C315 H315 119.7 . . ?
C316 C315 H315 119.7 . . ?
C311 C316 C315 117.4(14) . . ?
C311 C316 H316 121.3 . . ?
C315 C316 H316 121.3 . . ?
C36' C31' N32' 124.2(12) . . ?
C36' C31' C310 113.7(16) . . ?
N32' C31' C310 121.5(18) . . ?
C31' N32' C33' 117.4(14) . . ?
C34' C33' N32' 120.0(16) . . ?
C34' C33' H33' 120.0 . . ?
N32' C33' H33' 120.0 . . ?
C35' C34' C33' 121.3(15) . . ?
C35' C34' H34' 119.4 . . ?
C33' C34' H34' 119.4 . . ?
C34' C35' C36' 119.8(16) . . ?
C34' C35' H35' 120.1 . . ?
C36' C35' H35' 120.1 . . ?
C31' C36' C35' 117.2(16) . . ?
C31' C36' H36' 121.4 . . ?
C35' C36' H36' 121.4 . . ?
O32 C320 C30 122.7(7) . . ?
O32 C320 C321 114.5(6) . . ?
C30 C320 C321 122.7(7) . . ?
Dy2 O321 Dy1 98.05(17) . . ?
Dy2 O321 Dy3 96.97(17) . . ?
Dy1 O321 Dy3 97.16(18) . . ?
Dy2 O321 H321 119.8 . . ?
Dy1 O321 H321 119.8 . . ?
Dy3 O321 H321 119.8 . . ?
N322 C321 C326 122.1(7) . . ?
N322 C321 C320 114.8(6) . . ?
C326 C321 C320 123.0(7) . . ?
C323 N322 C321 116.6(7) . . ?
C323 N322 Dy2 124.1(6) . . ?
C321 N322 Dy2 118.3(5) . . ?
N322 C323 C324 124.1(9) . . ?
N322 C323 H323 118.0 . . ?
C324 C323 H323 118.0 . . ?
C323 C324 C325 119.3(9) . . ?
C323 C324 H324 120.4 . . ?
C325 C324 H324 120.4 . . ?
C324 C325 C326 118.6(8) . . ?
C324 C325 H325 120.7 . . ?
C326 C325 H325 120.7 . . ?
C321 C326 C325 119.3(8) . . ?
C321 C326 H326 120.3 . . ?
C325 C326 H326 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O11 C110 C10 18.7(13) . . . . ?
Dy1 O11 C110 C111 -162.3(5) . . . . ?
C120 C10 C110 O11 -2.0(13) . . . . ?
C120 C10 C110 C111 179.0(7) . . . . ?
O11 C110 C111 N116 167.2(7) . . . . ?
C10 C110 C111 N116 -13.7(11) . . . . ?
O11 C110 C111 C112 -11.0(11) . . . . ?
C10 C110 C111 C112 168.0(8) . . . . ?
N116 C111 C112 C113 0.2(13) . . . . ?
C110 C111 C112 C113 178.4(8) . . . . ?
C111 C112 C113 C114 -1.8(13) . . . . ?
C112 C113 C114 C115 2.4(14) . . . . ?
C113 C114 C115 N116 -1.4(15) . . . . ?
C114 C115 N116 C111 -0.2(14) . . . . ?
C112 C111 N116 C115 0.8(13) . . . . ?
C110 C111 N116 C115 -177.4(8) . . . . ?
Dy3 O12 C120 C10 175.2(6) . . . . ?
Dy1 O12 C120 C10 -12.1(12) . . . . ?
Dy3 O12 C120 C121 -6.3(9) . . . . ?
Dy1 O12 C120 C121 166.4(5) . . . . ?
C110 C10 C120 O12 -0.6(13) . . . . ?
C110 C10 C120 C121 -178.9(7) . . . . ?
O12 C120 C121 N122 3.6(10) . . . . ?
C10 C120 C121 N122 -177.9(7) . . . . ?
O12 C120 C121 C126 -173.2(7) . . . . ?
C10 C120 C121 C126 5.3(12) . . . . ?
C126 C121 N122 C123 -2.6(12) . . . . ?
C120 C121 N122 C123 -179.3(7) . . . . ?
C126 C121 N122 Dy3 176.7(6) . . . . ?
C120 C121 N122 Dy3 -0.1(9) . . . . ?
C121 N122 C123 C124 3.4(12) . . . . ?
Dy3 N122 C123 C124 -175.9(6) . . . . ?
N122 C123 C124 C125 -2.7(13) . . . . ?
C123 C124 C125 C126 1.1(13) . . . . ?
N122 C121 C126 C125 1.1(12) . . . . ?
C120 C121 C126 C125 177.7(7) . . . . ?
C124 C125 C126 C121 -0.3(12) . . . . ?
Dy2 O21 C210 C20 -9.5(14) . . . . ?
Dy2 O21 C210 C211 173.5(6) . . . . ?
C220 C20 C210 O21 -4.2(15) . . . . ?
C220 C20 C210 C211 172.7(8) . . . . ?
O21 C210 C211 C216 -158.4(8) . . . . ?
C20 C210 C211 C216 24.4(13) . . . . ?
O21 C210 C211 N212 20.2(13) . . . . ?
C20 C210 C211 N212 -156.9(9) . . . . ?
C216 C211 N212 C213 0.0(15) . . . . ?
C210 C211 N212 C213 -178.7(8) . . . . ?
C211 N212 C213 C214 1.7(15) . . . . ?
N212 C213 C214 C215 -2.5(17) . . . . ?
C213 C214 C215 C216 1.7(17) . . . . ?
N212 C211 C216 C215 -0.8(15) . . . . ?
C210 C211 C216 C215 177.8(9) . . . . ?
C214 C215 C216 C211 0.0(16) . . . . ?
Dy2 O22 C220 C20 2.8(12) . . . . ?
Dy1 O22 C220 C20 -179.2(6) . . . . ?
Dy2 O22 C220 C221 -175.5(5) . . . . ?
Dy1 O22 C220 C221 2.6(9) . . . . ?
C210 C20 C220 O22 7.1(14) . . . . ?
C210 C20 C220 C221 -174.8(8) . . . . ?
O22 C220 C221 N222 -11.3(9) . . . . ?
C20 C220 C221 N222 170.5(8) . . . . ?
O22 C220 C221 C226 170.3(7) . . . . ?
C20 C220 C221 C226 -8.0(12) . . . . ?
C226 C221 N222 C223 1.1(11) . . . . ?
C220 C221 N222 C223 -177.4(7) . . . . ?
C226 C221 N222 Dy1 -167.0(6) . . . . ?
C220 C221 N222 Dy1 14.5(8) . . . . ?
C221 N222 C223 C224 0.3(12) . . . . ?
Dy1 N222 C223 C224 167.8(6) . . . . ?
N222 C223 C224 C225 -2.3(13) . . . . ?
C223 C224 C225 C226 2.9(13) . . . . ?
C224 C225 C226 C221 -1.7(13) . . . . ?
N222 C221 C226 C225 -0.3(12) . . . . ?
C220 C221 C226 C225 178.0(7) . . . . ?
O31 C310 C30 C320 6.0(17) . . . . ?
C31' C310 C30 C320 -164.0(16) . . . . ?
C311 C310 C30 C320 -175.9(12) . . . . ?
C30 C310 O31 Dy3 10.5(16) . . . . ?
C31' C310 O31 Dy3 179.1(16) . . . . ?
C311 C310 O31 Dy3 -167.7(9) . . . . ?
O31 C310 C311 C316 151.7(15) . . . . ?
C30 C310 C311 C316 -27(2) . . . . ?
O31 C310 C311 N312 -33.6(19) . . . . ?
C30 C310 C311 N312 148.1(13) . . . . ?
C316 C311 N312 C313 1(3) . . . . ?
C310 C311 N312 C313 -173.4(13) . . . . ?
C311 N312 C313 C314 0(2) . . . . ?
N312 C313 C314 C315 0(3) . . . . ?
C313 C314 C315 C316 0(3) . . . . ?
N312 C311 C316 C315 -1(3) . . . . ?
C310 C311 C316 C315 173.1(14) . . . . ?
C314 C315 C316 C311 1(3) . . . . ?
O31 C310 C31' C36' 17(4) . . . . ?
C30 C310 C31' C36' -173(2) . . . . ?
O31 C310 C31' N32' -172(2) . . . . ?
C30 C310 C31' N32' -2(3) . . . . ?
C36' C31' N32' C33' -3(5) . . . . ?
C310 C31' N32' C33' -174(2) . . . . ?
C31' N32' C33' C34' 1(4) . . . . ?
N32' C33' C34' C35' 1(5) . . . . ?
C33' C34' C35' C36' -1(5) . . . . ?
N32' C31' C36' C35' 3(5) . . . . ?
C310 C31' C36' C35' 174(2) . . . . ?
C34' C35' C36' C31' -1(5) . . . . ?
Dy3 O32 C320 C30 -11.6(11) . . . . ?
Dy2 O32 C320 C30 -174.5(6) . . . . ?
Dy3 O32 C320 C321 170.6(5) . . . . ?
Dy2 O32 C320 C321 7.7(9) . . . . ?
C310 C30 C320 O32 -5.2(14) . . . . ?
C310 C30 C320 C321 172.5(9) . . . . ?
O32 C320 C321 N322 3.5(10) . . . . ?
C30 C320 C321 N322 -174.3(7) . . . . ?
O32 C320 C321 C326 -177.6(8) . . . . ?
C30 C320 C321 C326 4.6(12) . . . . ?
C326 C321 N322 C323 0.4(12) . . . . ?
C320 C321 N322 C323 179.3(7) . . . . ?
C326 C321 N322 Dy2 169.1(6) . . . . ?
C320 C321 N322 Dy2 -12.0(9) . . . . ?
C321 N322 C323 C324 0.2(14) . . . . ?
Dy2 N322 C323 C324 -167.7(8) . . . . ?
N322 C323 C324 C325 0.5(16) . . . . ?
C323 C324 C325 C326 -1.8(16) . . . . ?
N322 C321 C326 C325 -1.7(14) . . . . ?
C320 C321 C326 C325 179.5(8) . . . . ?
C324 C325 C326 C321 2.4(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl4 0.81 2.45 3.224(4) 158.9 1_455 yes
O1 H1B Cl3^a 0.85 2.33 3.150(7) 161.4 . yes
O2 H2A O04W^a 0.849(5) 2.23(4) 2.901(14) 136(5) . yes
O2 H2A O08W^b 0.849(5) 2.01(4) 2.763(19) 148(6) . yes
O2 H2B Cl4 0.848(5) 2.211(16) 3.040(6) 166(6) . yes
O3 H3A O03W^a 0.846(5) 1.93(4) 2.650(14) 143(6) . yes
O3 H3A O07W^b 0.846(5) 2.30(4) 3.03(2) 144(5) . yes
O3 H3B Cl3^a 0.848(5) 2.139(15) 2.976(8) 169(7) . yes
O4 H4A Cl4 0.84 2.33 3.057(5) 143.9 . yes
O4 H4B O02W^a 0.83 1.87 2.674(11) 162.0 . yes
O4 H4B O06W^b 0.83 1.87 2.58(4) 141.9 . yes
O123 H123 Cl3^a 1.00 2.43 3.280(8) 142.2 . yes
O123 H123 Cl3'^b 1.00 2.43 3.383(12) 158.0 . yes
O321 H321 Cl4 1.00 2.38 3.310(5) 153.8 . yes

_refine_diff_density_max         2.487
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.211

####################################################################### 
# 
# 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_mxm385cc
_database_code_depnum_ccdc_archive 'CCDC 2022330'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT306_mxm385cc            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check

RESPONSE: It is not possible to localize H-atoms from experimental data.
;

_vrf_PLAT430_mxm385cc            
;
PROBLEM: Short Inter D...A Contact

RESPONSE: These distances lie within the typical OH...N and OH...O H-bonds.
It is not possible to localize H-atoms from experimental data.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H37 Cl2 Er3 N6 O12, 2(Cl), 5(H2 O) [+ solvent]'
_chemical_formula_sum            'C39 H47 Cl4 Er3 N6 O17 [+ solvent]'
_chemical_formula_weight         1515.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1697(2)
_cell_length_b                   17.4740(3)
_cell_length_c                   17.7993(3)
_cell_angle_alpha                62.933(2)
_cell_angle_beta                 74.798(2)
_cell_angle_gamma                79.589(2)
_cell_volume                     2711.1(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15322
_cell_measurement_theta_min      2.333
_cell_measurement_theta_max      32.202
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556394
_diffrn_orient_matrix_UB_12      0.0157050
_diffrn_orient_matrix_UB_13      0.0046043
_diffrn_orient_matrix_UB_21      -0.0263524
_diffrn_orient_matrix_UB_22      0.0429144
_diffrn_orient_matrix_UB_23      -0.0221031
_diffrn_orient_matrix_UB_31      -0.0382155
_diffrn_orient_matrix_UB_32      -0.0005361
_diffrn_orient_matrix_UB_33      0.0397648

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             1462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    4.866
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81613
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            61314
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         32.853
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18503
_reflns_number_gt                12677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+6.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18503
_refine_ls_number_parameters     634
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.11556(3) 0.40518(2) 0.31691(2) 0.02686(7) Uani 1 1 d D . . . .
Er2 Er 0.28580(3) 0.23675(2) 0.47155(2) 0.02893(7) Uani 1 1 d D . . . .
Er3 Er 0.39153(3) 0.27960(2) 0.25187(2) 0.02881(7) Uani 1 1 d D . . . .
Cl1 Cl 0.22100(15) 0.55466(9) 0.26179(9) 0.0325(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1258(4) 0.1138(2) 0.5454(2) 0.1006(9) Uani 1 1 d . . . . .
Cl3 Cl -0.0181(3) 0.1758(2) 0.3070(2) 0.0969(10) Uani 1 1 d . . . . .
Cl4 Cl 0.62316(16) 0.43197(11) 0.32906(11) 0.0417(4) Uani 1 1 d . . . . .
O1 O -0.0842(4) 0.3358(3) 0.3498(3) 0.0436(11) Uani 1 1 d D . . . .
H1A H -0.165050 0.358160 0.358760 0.065 Uiso 1 1 d D U . . .
H1B H -0.087520 0.294150 0.338180 0.065 Uiso 1 1 d D U . . .
O2 O 0.4537(5) 0.2993(3) 0.4881(3) 0.0396(10) Uani 1 1 d D . . . .
H2A H 0.443(4) 0.301(3) 0.5362(14) 0.059 Uiso 1 1 d D U . . .
H2B H 0.480(5) 0.346(2) 0.4467(16) 0.059 Uiso 1 1 d D U . . .
O3 O 0.2790(5) 0.1985(3) 0.2198(3) 0.0404(10) Uani 1 1 d D . . . .
H3A H 0.3261(15) 0.168(3) 0.195(3) 0.061 Uiso 1 1 d D U . . .
H3B H 0.211(4) 0.172(3) 0.2565(19) 0.061 Uiso 1 1 d D U . . .
O4 O 0.5881(4) 0.3464(3) 0.2198(2) 0.0355(9) Uani 1 1 d D . . . .
H4A H 0.612020 0.348340 0.261110 0.053 Uiso 1 1 d D U . . .
H4B H 0.658320 0.333290 0.188520 0.053 Uiso 1 1 d D U . . .
O5 O 0.4232(7) 0.1144(4) 0.1277(4) 0.076(2) Uani 1 1 d . . . . .
O6 O 0.3500(7) 0.0134(5) 0.0524(5) 0.089(2) Uani 1 1 d . . . . .
O7 O 0.8335(6) 0.3045(5) 0.1479(4) 0.082(2) Uani 1 1 d . . . . .
O8 O 0.4947(8) 0.2569(4) 0.6495(4) 0.084(2) Uani 1 1 d . . . . .
O9 O 0.5216(7) 0.3768(6) 0.7104(4) 0.092(2) Uani 1 1 d . . . . .
C10 C 0.1381(6) 0.5020(4) 0.0769(4) 0.0327(13) Uani 1 1 d . . . . .
H10 H 0.145933 0.531436 0.016176 0.039 Uiso 1 1 calc R U . . .
O11 O -0.0014(4) 0.4913(3) 0.2094(3) 0.0353(9) Uani 1 1 d . . . . .
O12 O 0.2396(4) 0.3951(2) 0.1903(2) 0.0276(8) Uani 1 1 d . . . . .
C110 C 0.0236(6) 0.5253(4) 0.1285(4) 0.0312(12) Uani 1 1 d . . . . .
C111 C -0.0783(6) 0.5956(4) 0.0871(4) 0.0332(12) Uani 1 1 d . . . . .
C112 C -0.2050(6) 0.6062(4) 0.1365(4) 0.0343(13) Uani 1 1 d . . . . .
H112 H -0.228164 0.567701 0.195776 0.041 Uiso 1 1 calc R U . . .
C113 C -0.2969(7) 0.6728(4) 0.0989(4) 0.0387(14) Uani 1 1 d . . . . .
H113 H -0.382529 0.681933 0.132323 0.046 Uiso 1 1 calc R U . . .
C114 C -0.2626(7) 0.7262(5) 0.0117(4) 0.0426(15) Uani 1 1 d . . . . .
H114 H -0.324871 0.771483 -0.016420 0.051 Uiso 1 1 calc R U . . .
C115 C -0.1343(7) 0.7114(5) -0.0333(4) 0.0415(15) Uani 1 1 d . . . . .
H115 H -0.109539 0.749043 -0.092716 0.050 Uiso 1 1 calc R U . . .
N116 N -0.0429(5) 0.6472(3) 0.0021(3) 0.0365(12) Uani 1 1 d . . . . .
C120 C 0.2376(6) 0.4412(3) 0.1067(3) 0.0251(11) Uani 1 1 d . . . . .
C121 C 0.3594(6) 0.4186(4) 0.0504(4) 0.0296(12) Uani 1 1 d . . . . .
N122 N 0.4438(5) 0.3517(3) 0.0908(3) 0.0297(10) Uani 1 1 d . . . . .
O123 O 0.1885(4) 0.2582(2) 0.3551(2) 0.0293(8) Uani 1 1 d . . . . .
H123 H 0.124005 0.216920 0.362980 0.035 Uiso 1 1 calc R U . . .
C123 C 0.5547(7) 0.3304(4) 0.0423(4) 0.0371(14) Uani 1 1 d . . . . .
H12A H 0.613003 0.282084 0.070118 0.045 Uiso 1 1 calc R U . . .
C124 C 0.5885(7) 0.3749(4) -0.0461(4) 0.0374(14) Uani 1 1 d . . . . .
H124 H 0.669730 0.358556 -0.077962 0.045 Uiso 1 1 calc R U . . .
C125 C 0.5026(7) 0.4436(4) -0.0875(4) 0.0348(13) Uani 1 1 d . . . . .
H125 H 0.523549 0.475070 -0.148407 0.042 Uiso 1 1 calc R U . . .
C126 C 0.3862(6) 0.4660(4) -0.0394(4) 0.0318(12) Uani 1 1 d . . . . .
H126 H 0.325015 0.512760 -0.066557 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0134(6) 0.3215(4) 0.6102(4) 0.0340(13) Uani 1 1 d . . . . .
H20 H -0.061096 0.336614 0.647259 0.041 Uiso 1 1 calc R U . . .
O21 O 0.2152(5) 0.2309(3) 0.6065(3) 0.0392(10) Uani 1 1 d . . . . .
O22 O 0.1063(4) 0.3403(3) 0.4662(2) 0.0291(8) Uani 1 1 d . . . . .
C210 C 0.1158(6) 0.2615(4) 0.6472(4) 0.0338(13) Uani 1 1 d . . . . .
C211 C 0.1120(8) 0.2313(4) 0.7415(4) 0.0412(15) Uani 1 1 d . . . . .
N212 N 0.2332(7) 0.1989(4) 0.7666(4) 0.0498(15) Uani 1 1 d . . . . .
C213 C 0.2356(10) 0.1685(5) 0.8520(5) 0.058(2) Uani 1 1 d . . . . .
H213 H 0.319777 0.146816 0.870479 0.070 Uiso 1 1 calc R U . . .
C214 C 0.1163(10) 0.1690(5) 0.9122(5) 0.060(2) Uani 1 1 d . . . . .
H214 H 0.117431 0.146469 0.971731 0.072 Uiso 1 1 calc R U . . .
C215 C -0.0028(10) 0.2031(5) 0.8828(5) 0.059(2) Uani 1 1 d . . . . .
H215 H -0.085136 0.204058 0.922847 0.071 Uiso 1 1 calc R U . . .
C216 C -0.0060(8) 0.2359(5) 0.7969(4) 0.0487(18) Uani 1 1 d . . . . .
H216 H -0.088459 0.260931 0.776998 0.058 Uiso 1 1 calc R U . . .
C220 C 0.0140(5) 0.3598(3) 0.5239(3) 0.0249(11) Uani 1 1 d . . . . .
C221 C -0.0920(6) 0.4291(4) 0.4864(4) 0.0298(12) Uani 1 1 d . . . . .
N222 N -0.0648(5) 0.4702(3) 0.3994(3) 0.0285(10) Uani 1 1 d . . . . .
C223 C -0.1518(7) 0.5362(4) 0.3626(4) 0.0363(14) Uani 1 1 d . . . . .
H223 H -0.131307 0.567552 0.301612 0.044 Uiso 1 1 calc R U . . .
C224 C -0.2709(7) 0.5616(4) 0.4085(4) 0.0395(14) Uani 1 1 d . . . . .
H224 H -0.330451 0.608585 0.379889 0.047 Uiso 1 1 calc R U . . .
C225 C -0.2992(7) 0.5155(4) 0.4980(4) 0.0412(15) Uani 1 1 d . . . . .
H225 H -0.380483 0.529566 0.531594 0.049 Uiso 1 1 calc R U . . .
C226 C -0.2086(6) 0.4498(4) 0.5368(4) 0.0352(13) Uani 1 1 d . . . . .
H226 H -0.225461 0.418732 0.597827 0.042 Uiso 1 1 calc R U . . .
C310 C 0.6444(7) 0.1291(4) 0.2628(4) 0.0406(15) Uani 1 1 d . . . . .
C30 C 0.6485(7) 0.1024(4) 0.3502(4) 0.0403(15) Uani 1 1 d . . . . .
H30 H 0.723738 0.064997 0.371414 0.048 Uiso 1 1 calc R U . . .
O31 O 0.5572(5) 0.1830(3) 0.2241(3) 0.0397(10) Uani 1 1 d . . . . .
O32 O 0.4480(4) 0.1832(3) 0.3836(3) 0.0327(9) Uani 1 1 d . . . . .
C311 C 0.7479(8) 0.0869(5) 0.2125(5) 0.0521(19) Uani 1 1 d . . . . .
N312 N 0.7098(9) 0.0868(4) 0.1447(4) 0.070(2) Uani 1 1 d . . . . .
C313 C 0.8023(14) 0.0484(6) 0.0986(6) 0.088(4) Uani 1 1 d . . . . .
H313 H 0.776762 0.044634 0.052802 0.106 Uiso 1 1 calc R U . . .
C314 C 0.9266(12) 0.0162(7) 0.1147(7) 0.086(4) Uani 1 1 d . . . . .
H314 H 0.988064 -0.008612 0.080003 0.103 Uiso 1 1 calc R U . . .
C315 C 0.9635(10) 0.0189(7) 0.1791(8) 0.082(3) Uani 1 1 d . . . . .
H315 H 1.052110 -0.003748 0.190320 0.099 Uiso 1 1 calc R U . . .
C316 C 0.8724(9) 0.0553(7) 0.2318(7) 0.077(3) Uani 1 1 d . . . . .
H316 H 0.897858 0.057312 0.278551 0.092 Uiso 1 1 calc R U . . .
C320 C 0.5512(6) 0.1270(4) 0.4059(4) 0.0305(12) Uani 1 1 d . . . . .
O321 O 0.3392(4) 0.3564(2) 0.3375(2) 0.0270(8) Uani 1 1 d . . . . .
H321 H 0.403762 0.397717 0.329258 0.032 Uiso 1 1 calc R U . . .
C321 C 0.5555(6) 0.0916(4) 0.4988(4) 0.0331(13) Uani 1 1 d . . . . .
N322 N 0.4454(5) 0.1165(3) 0.5480(3) 0.0343(11) Uani 1 1 d . . . . .
C323 C 0.4429(8) 0.0849(4) 0.6327(4) 0.0411(15) Uani 1 1 d . . . . .
H323 H 0.364936 0.099631 0.667979 0.049 Uiso 1 1 calc R U . . .
C324 C 0.5470(8) 0.0324(4) 0.6711(5) 0.0481(17) Uani 1 1 d . . . . .
H324 H 0.542923 0.013496 0.730767 0.058 Uiso 1 1 calc R U . . .
C325 C 0.6565(8) 0.0080(5) 0.6211(5) 0.0490(18) Uani 1 1 d . . . . .
H325 H 0.729984 -0.028459 0.645802 0.059 Uiso 1 1 calc R U . . .
C326 C 0.6598(7) 0.0367(5) 0.5339(5) 0.0438(16) Uani 1 1 d . . . . .
H326 H 0.733791 0.018466 0.498990 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O11 2.295(4) . ?
Er1 O321 2.342(4) . ?
Er1 O12 2.344(4) . ?
Er1 O22 2.350(4) . ?
Er1 O1 2.357(4) . ?
Er1 O123 2.366(4) . ?
Er1 N222 2.482(5) . ?
Er1 Cl1 2.6578(15) . ?
Er1 Er3 3.5234(4) . ?
Er1 Er2 3.5384(4) . ?
Er2 O21 2.280(4) . ?
Er2 O22 2.314(4) . ?
Er2 O2 2.330(5) . ?
Er2 O32 2.338(4) . ?
Er2 O321 2.356(4) . ?
Er2 O123 2.377(4) . ?
Er2 N322 2.495(5) . ?
Er2 Cl2 2.561(3) . ?
Er2 Er3 3.5253(4) . ?
Er3 O31 2.286(4) . ?
Er3 O3 2.304(5) . ?
Er3 O4 2.307(4) . ?
Er3 O12 2.326(4) . ?
Er3 O32 2.329(4) . ?
Er3 O123 2.333(4) . ?
Er3 O321 2.362(4) . ?
Er3 N122 2.498(5) . ?
O1 H1A 0.8523 . ?
O1 H1B 0.8509 . ?
O2 H2A 0.848(5) . ?
O2 H2B 0.847(5) . ?
O3 H3A 0.849(5) . ?
O3 H3B 0.848(5) . ?
O4 H4A 0.8490 . ?
O4 H4B 0.8489 . ?
C10 C120 1.347(8) . ?
C10 C110 1.405(8) . ?
C10 H10 0.9500 . ?
O11 C110 1.254(7) . ?
O12 C120 1.335(6) . ?
C110 C111 1.498(8) . ?
C111 N116 1.350(8) . ?
C111 C112 1.391(8) . ?
C112 C113 1.379(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(9) . ?
C114 H114 0.9500 . ?
C115 N116 1.343(8) . ?
C115 H115 0.9500 . ?
C120 C121 1.492(8) . ?
C121 N122 1.349(7) . ?
C121 C126 1.400(8) . ?
N122 C123 1.337(7) . ?
O123 H123 1.0000 . ?
C123 C124 1.377(8) . ?
C123 H12A 0.9500 . ?
C124 C125 1.379(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.377(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C20 C220 1.367(8) . ?
C20 C210 1.398(9) . ?
C20 H20 0.9500 . ?
O21 C210 1.267(7) . ?
O22 C220 1.322(6) . ?
C210 C211 1.504(8) . ?
C211 C216 1.355(9) . ?
C211 N212 1.359(9) . ?
N212 C213 1.368(9) . ?
C213 C214 1.394(12) . ?
C213 H213 0.9500 . ?
C214 C215 1.373(12) . ?
C214 H214 0.9500 . ?
C215 C216 1.375(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C220 C221 1.498(8) . ?
C221 N222 1.351(7) . ?
C221 C226 1.388(8) . ?
N222 C223 1.338(7) . ?
C223 C224 1.397(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.393(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.369(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C310 O31 1.256(8) . ?
C310 C30 1.415(10) . ?
C310 C311 1.509(9) . ?
C30 C320 1.366(8) . ?
C30 H30 0.9500 . ?
O32 C320 1.310(7) . ?
C311 C316 1.353(11) . ?
C311 N312 1.362(11) . ?
N312 C313 1.370(11) . ?
C313 C314 1.336(16) . ?
C313 H313 0.9500 . ?
C314 C315 1.318(15) . ?
C314 H314 0.9500 . ?
C315 C316 1.421(12) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C320 C321 1.488(8) . ?
O321 H321 1.0000 . ?
C321 C326 1.366(9) . ?
C321 N322 1.367(8) . ?
N322 C323 1.344(8) . ?
C323 C324 1.373(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.367(10) . ?
C324 H324 0.9500 . ?
C325 C326 1.390(10) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?

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
O11 Er1 O321 140.51(14) . . ?
O11 Er1 O12 72.57(14) . . ?
O321 Er1 O12 73.58(13) . . ?
O11 Er1 O22 145.37(14) . . ?
O321 Er1 O22 72.78(13) . . ?
O12 Er1 O22 141.00(13) . . ?
O11 Er1 O1 74.21(16) . . ?
O321 Er1 O1 133.93(13) . . ?
O12 Er1 O1 103.52(14) . . ?
O22 Er1 O1 86.25(15) . . ?
O11 Er1 O123 125.79(15) . . ?
O321 Er1 O123 60.34(14) . . ?
O12 Er1 O123 73.10(13) . . ?
O22 Er1 O123 73.43(13) . . ?
O1 Er1 O123 74.63(13) . . ?
O11 Er1 N222 81.78(15) . . ?
O321 Er1 N222 127.45(14) . . ?
O12 Er1 N222 153.77(14) . . ?
O22 Er1 N222 65.22(14) . . ?
O1 Er1 N222 73.89(14) . . ?
O123 Er1 N222 128.81(14) . . ?
O11 Er1 Cl1 79.77(12) . . ?
O321 Er1 Cl1 79.88(10) . . ?
O12 Er1 Cl1 89.00(10) . . ?
O22 Er1 Cl1 103.88(10) . . ?
O1 Er1 Cl1 145.90(9) . . ?
O123 Er1 Cl1 139.40(10) . . ?
N222 Er1 Cl1 80.97(11) . . ?
O11 Er1 Er3 112.66(10) . . ?
O321 Er1 Er3 41.71(9) . . ?
O12 Er1 Er3 40.83(9) . . ?
O22 Er1 Er3 100.17(9) . . ?
O1 Er1 Er3 106.99(8) . . ?
O123 Er1 Er3 41.08(9) . . ?
N222 Er1 Er3 165.38(11) . . ?
Cl1 Er1 Er3 103.15(3) . . ?
O11 Er1 Er2 167.58(11) . . ?
O321 Er1 Er2 41.28(9) . . ?
O12 Er1 Er2 100.72(9) . . ?
O22 Er1 Er2 40.28(9) . . ?
O1 Er1 Er2 97.84(11) . . ?
O123 Er1 Er2 41.87(9) . . ?
N222 Er1 Er2 105.49(11) . . ?
Cl1 Er1 Er2 111.00(3) . . ?
Er3 Er1 Er2 59.895(7) . . ?
O21 Er2 O22 72.95(14) . . ?
O21 Er2 O2 74.74(17) . . ?
O22 Er2 O2 100.24(15) . . ?
O21 Er2 O32 145.16(15) . . ?
O22 Er2 O32 141.71(14) . . ?
O2 Er2 O32 91.14(16) . . ?
O21 Er2 O321 129.73(14) . . ?
O22 Er2 O321 73.18(13) . . ?
O2 Er2 O321 76.01(15) . . ?
O32 Er2 O321 74.40(13) . . ?
O21 Er2 O123 138.60(15) . . ?
O22 Er2 O123 73.87(13) . . ?
O2 Er2 O123 135.60(15) . . ?
O32 Er2 O123 72.56(14) . . ?
O321 Er2 O123 59.99(13) . . ?
O21 Er2 N322 80.21(16) . . ?
O22 Er2 N322 153.14(15) . . ?
O2 Er2 N322 73.24(16) . . ?
O32 Er2 N322 65.14(15) . . ?
O321 Er2 N322 127.73(15) . . ?
O123 Er2 N322 129.20(15) . . ?
O21 Er2 Cl2 78.40(14) . . ?
O22 Er2 Cl2 92.69(13) . . ?
O2 Er2 Cl2 145.08(13) . . ?
O32 Er2 Cl2 98.55(13) . . ?
O321 Er2 Cl2 138.91(12) . . ?
O123 Er2 Cl2 79.13(12) . . ?
N322 Er2 Cl2 80.61(14) . . ?
O21 Er2 Er3 171.41(11) . . ?
O22 Er2 Er3 100.88(9) . . ?
O2 Er2 Er3 101.00(11) . . ?
O32 Er2 Er3 40.85(10) . . ?
O321 Er2 Er3 41.72(9) . . ?
O123 Er2 Er3 41.08(9) . . ?
N322 Er2 Er3 105.93(12) . . ?
Cl2 Er2 Er3 108.25(7) . . ?
O21 Er2 Er1 113.75(11) . . ?
O22 Er2 Er1 41.04(9) . . ?
O2 Er2 Er1 106.38(11) . . ?
O32 Er2 Er1 100.68(10) . . ?
O321 Er2 Er1 40.99(9) . . ?
O123 Er2 Er1 41.63(9) . . ?
N322 Er2 Er1 165.68(12) . . ?
Cl2 Er2 Er1 104.63(7) . . ?
Er3 Er2 Er1 59.841(7) . . ?
O31 Er3 O3 75.54(17) . . ?
O31 Er3 O4 78.07(15) . . ?
O3 Er3 O4 146.50(14) . . ?
O31 Er3 O12 143.56(14) . . ?
O3 Er3 O12 87.27(15) . . ?
O4 Er3 O12 102.40(14) . . ?
O31 Er3 O32 73.62(15) . . ?
O3 Er3 O32 103.72(15) . . ?
O4 Er3 O32 88.06(14) . . ?
O12 Er3 O32 142.49(13) . . ?
O31 Er3 O123 130.83(14) . . ?
O3 Er3 O123 77.96(15) . . ?
O4 Er3 O123 135.49(12) . . ?
O12 Er3 O123 74.02(13) . . ?
O32 Er3 O123 73.50(14) . . ?
O31 Er3 O321 138.95(15) . . ?
O3 Er3 O321 137.46(15) . . ?
O4 Er3 O321 75.73(12) . . ?
O12 Er3 O321 73.54(13) . . ?
O32 Er3 O321 74.45(13) . . ?
O123 Er3 O321 60.52(13) . . ?
O31 Er3 N122 80.01(15) . . ?
O3 Er3 N122 78.52(16) . . ?
O4 Er3 N122 76.90(14) . . ?
O12 Er3 N122 65.03(14) . . ?
O32 Er3 N122 151.86(15) . . ?
O123 Er3 N122 133.25(15) . . ?
O321 Er3 N122 123.01(14) . . ?
O31 Er3 Er1 172.60(11) . . ?
O3 Er3 Er1 100.90(12) . . ?
O4 Er3 Er1 107.45(9) . . ?
O12 Er3 Er1 41.21(9) . . ?
O32 Er3 Er1 101.29(9) . . ?
O123 Er3 Er1 41.78(9) . . ?
O321 Er3 Er1 41.28(9) . . ?
N122 Er3 Er1 105.84(11) . . ?
O31 Er3 Er2 114.55(11) . . ?
O3 Er3 Er2 110.53(11) . . ?
O4 Er3 Er2 98.99(8) . . ?
O12 Er3 Er2 101.47(9) . . ?
O32 Er3 Er2 41.04(9) . . ?
O123 Er3 Er2 42.02(10) . . ?
O321 Er3 Er2 41.58(9) . . ?
N122 Er3 Er2 164.03(10) . . ?
Er1 Er3 Er2 60.264(7) . . ?
Er1 O1 H1A 124.3 . . ?
Er1 O1 H1B 124.3 . . ?
H1A O1 H1B 108.5 . . ?
Er2 O2 H2A 116.6(10) . . ?
Er2 O2 H2B 116.6(10) . . ?
H2A O2 H2B 111.1(14) . . ?
Er3 O3 H3A 118.4(11) . . ?
Er3 O3 H3B 119.0(11) . . ?
H3A O3 H3B 110.3(13) . . ?
Er3 O4 H4A 117.4 . . ?
Er3 O4 H4B 117.7 . . ?
H4A O4 H4B 108.8 . . ?
C120 C10 C110 125.2(5) . . ?
C120 C10 H10 117.4 . . ?
C110 C10 H10 117.4 . . ?
C110 O11 Er1 137.0(4) . . ?
C120 O12 Er3 127.6(3) . . ?
C120 O12 Er1 134.3(3) . . ?
Er3 O12 Er1 97.97(13) . . ?
O11 C110 C10 124.6(6) . . ?
O11 C110 C111 115.6(5) . . ?
C10 C110 C111 119.9(5) . . ?
N116 C111 C112 122.0(6) . . ?
N116 C111 C110 118.2(5) . . ?
C112 C111 C110 119.8(5) . . ?
C113 C112 C111 119.7(6) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 119.1(6) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C113 C114 C115 117.9(6) . . ?
C113 C114 H114 121.1 . . ?
C115 C114 H114 121.1 . . ?
N116 C115 C114 124.0(6) . . ?
N116 C115 H115 118.0 . . ?
C114 C115 H115 118.0 . . ?
C115 N116 C111 117.3(5) . . ?
O12 C120 C10 123.7(5) . . ?
O12 C120 C121 112.2(5) . . ?
C10 C120 C121 124.1(5) . . ?
N122 C121 C126 122.0(5) . . ?
N122 C121 C120 116.3(5) . . ?
C126 C121 C120 121.6(5) . . ?
C123 N122 C121 117.8(5) . . ?
C123 N122 Er3 123.7(4) . . ?
C121 N122 Er3 118.5(3) . . ?
Er3 O123 Er1 97.14(14) . . ?
Er3 O123 Er2 96.90(15) . . ?
Er1 O123 Er2 96.50(13) . . ?
Er3 O123 H123 120.3 . . ?
Er1 O123 H123 120.3 . . ?
Er2 O123 H123 120.3 . . ?
N122 C123 C124 123.3(6) . . ?
N122 C123 H12A 118.3 . . ?
C124 C123 H12A 118.3 . . ?
C123 C124 C125 118.9(6) . . ?
C123 C124 H124 120.5 . . ?
C125 C124 H124 120.5 . . ?
C126 C125 C124 119.1(6) . . ?
C126 C125 H125 120.4 . . ?
C124 C125 H125 120.4 . . ?
C125 C126 C121 118.8(6) . . ?
C125 C126 H126 120.6 . . ?
C121 C126 H126 120.6 . . ?
C220 C20 C210 123.9(5) . . ?
C220 C20 H20 118.0 . . ?
C210 C20 H20 118.0 . . ?
C210 O21 Er2 137.7(4) . . ?
C220 O22 Er2 135.3(3) . . ?
C220 O22 Er1 125.8(3) . . ?
Er2 O22 Er1 98.69(13) . . ?
O21 C210 C20 124.6(6) . . ?
O21 C210 C211 116.4(6) . . ?
C20 C210 C211 119.0(6) . . ?
C216 C211 N212 123.0(6) . . ?
C216 C211 C210 121.3(7) . . ?
N212 C211 C210 115.7(6) . . ?
C211 N212 C213 118.4(7) . . ?
N212 C213 C214 121.0(8) . . ?
N212 C213 H213 119.5 . . ?
C214 C213 H213 119.5 . . ?
C215 C214 C213 117.9(7) . . ?
C215 C214 H214 121.1 . . ?
C213 C214 H214 121.1 . . ?
C214 C215 C216 121.7(8) . . ?
C214 C215 H215 119.1 . . ?
C216 C215 H215 119.1 . . ?
C211 C216 C215 118.0(7) . . ?
C211 C216 H216 121.0 . . ?
C215 C216 H216 121.0 . . ?
O22 C220 C20 124.1(5) . . ?
O22 C220 C221 114.0(5) . . ?
C20 C220 C221 121.9(5) . . ?
N222 C221 C226 122.5(6) . . ?
N222 C221 C220 114.6(5) . . ?
C226 C221 C220 122.9(5) . . ?
C223 N222 C221 117.2(5) . . ?
C223 N222 Er1 123.1(4) . . ?
C221 N222 Er1 118.8(4) . . ?
N222 C223 C224 123.8(6) . . ?
N222 C223 H223 118.1 . . ?
C224 C223 H223 118.1 . . ?
C225 C224 C223 117.6(6) . . ?
C225 C224 H224 121.2 . . ?
C223 C224 H224 121.2 . . ?
C226 C225 C224 119.3(6) . . ?
C226 C225 H225 120.4 . . ?
C224 C225 H225 120.4 . . ?
C225 C226 C221 119.5(6) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
O31 C310 C30 125.1(6) . . ?
O31 C310 C311 116.5(6) . . ?
C30 C310 C311 118.3(6) . . ?
C320 C30 C310 124.3(6) . . ?
C320 C30 H30 117.9 . . ?
C310 C30 H30 117.9 . . ?
C310 O31 Er3 135.8(4) . . ?
C320 O32 Er3 134.0(4) . . ?
C320 O32 Er2 126.7(4) . . ?
Er3 O32 Er2 98.11(15) . . ?
C316 C311 N312 122.8(7) . . ?
C316 C311 C310 121.4(8) . . ?
N312 C311 C310 115.7(7) . . ?
C311 N312 C313 116.4(9) . . ?
C314 C313 N312 123.3(11) . . ?
C314 C313 H313 118.3 . . ?
N312 C313 H313 118.3 . . ?
C315 C314 C313 119.6(9) . . ?
C315 C314 H314 120.2 . . ?
C313 C314 H314 120.2 . . ?
C314 C315 C316 120.9(10) . . ?
C314 C315 H315 119.6 . . ?
C316 C315 H315 119.6 . . ?
C311 C316 C315 117.0(9) . . ?
C311 C316 H316 121.5 . . ?
C315 C316 H316 121.5 . . ?
O32 C320 C30 124.2(6) . . ?
O32 C320 C321 114.0(5) . . ?
C30 C320 C321 121.8(6) . . ?
Er1 O321 Er2 97.73(14) . . ?
Er1 O321 Er3 97.01(14) . . ?
Er2 O321 Er3 96.70(14) . . ?
Er1 O321 H321 120.0 . . ?
Er2 O321 H321 120.0 . . ?
Er3 O321 H321 120.0 . . ?
C326 C321 N322 121.6(6) . . ?
C326 C321 C320 123.3(6) . . ?
N322 C321 C320 115.1(5) . . ?
C323 N322 C321 117.5(5) . . ?
C323 N322 Er2 123.9(4) . . ?
C321 N322 Er2 117.7(4) . . ?
N322 C323 C324 123.6(7) . . ?
N322 C323 H323 118.2 . . ?
C324 C323 H323 118.2 . . ?
C325 C324 C323 118.2(7) . . ?
C325 C324 H324 120.9 . . ?
C323 C324 H324 120.9 . . ?
C324 C325 C326 119.6(7) . . ?
C324 C325 H325 120.2 . . ?
C326 C325 H325 120.2 . . ?
C321 C326 C325 119.4(7) . . ?
C321 C326 H326 120.3 . . ?
C325 C326 H326 120.3 . . ?

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 O11 C110 C10 15.4(10) . . . . ?
Er1 O11 C110 C111 -164.4(4) . . . . ?
C120 C10 C110 O11 -1.1(10) . . . . ?
C120 C10 C110 C111 178.7(6) . . . . ?
O11 C110 C111 N116 165.5(6) . . . . ?
C10 C110 C111 N116 -14.3(9) . . . . ?
O11 C110 C111 C112 -14.2(9) . . . . ?
C10 C110 C111 C112 166.0(6) . . . . ?
N116 C111 C112 C113 -1.9(10) . . . . ?
C110 C111 C112 C113 177.7(6) . . . . ?
C111 C112 C113 C114 2.2(10) . . . . ?
C112 C113 C114 C115 -2.1(10) . . . . ?
C113 C114 C115 N116 1.8(11) . . . . ?
C114 C115 N116 C111 -1.5(10) . . . . ?
C112 C111 N116 C115 1.6(9) . . . . ?
C110 C111 N116 C115 -178.1(6) . . . . ?
Er3 O12 C120 C10 173.5(4) . . . . ?
Er1 O12 C120 C10 -11.6(8) . . . . ?
Er3 O12 C120 C121 -7.7(6) . . . . ?
Er1 O12 C120 C121 167.2(4) . . . . ?
C110 C10 C120 O12 -0.2(10) . . . . ?
C110 C10 C120 C121 -178.9(6) . . . . ?
O12 C120 C121 N122 6.1(7) . . . . ?
C10 C120 C121 N122 -175.1(6) . . . . ?
O12 C120 C121 C126 -172.3(5) . . . . ?
C10 C120 C121 C126 6.5(9) . . . . ?
C126 C121 N122 C123 -1.0(9) . . . . ?
C120 C121 N122 C123 -179.4(5) . . . . ?
C126 C121 N122 Er3 175.9(4) . . . . ?
C120 C121 N122 Er3 -2.5(7) . . . . ?
C121 N122 C123 C124 2.1(9) . . . . ?
Er3 N122 C123 C124 -174.6(5) . . . . ?
N122 C123 C124 C125 -1.8(10) . . . . ?
C123 C124 C125 C126 0.4(10) . . . . ?
C124 C125 C126 C121 0.6(9) . . . . ?
N122 C121 C126 C125 -0.3(9) . . . . ?
C120 C121 C126 C125 178.0(5) . . . . ?
Er2 O21 C210 C20 -5.9(11) . . . . ?
Er2 O21 C210 C211 175.5(4) . . . . ?
C220 C20 C210 O21 -5.4(11) . . . . ?
C220 C20 C210 C211 173.2(6) . . . . ?
O21 C210 C211 C216 -158.2(7) . . . . ?
C20 C210 C211 C216 23.1(10) . . . . ?
O21 C210 C211 N212 21.1(9) . . . . ?
C20 C210 C211 N212 -157.6(6) . . . . ?
C216 C211 N212 C213 0.8(11) . . . . ?
C210 C211 N212 C213 -178.5(6) . . . . ?
C211 N212 C213 C214 1.4(11) . . . . ?
N212 C213 C214 C215 -1.8(12) . . . . ?
C213 C214 C215 C216 0.1(13) . . . . ?
N212 C211 C216 C215 -2.5(12) . . . . ?
C210 C211 C216 C215 176.8(7) . . . . ?
C214 C215 C216 C211 2.0(13) . . . . ?
Er2 O22 C220 C20 6.6(9) . . . . ?
Er1 O22 C220 C20 -178.8(4) . . . . ?
Er2 O22 C220 C221 -173.7(4) . . . . ?
Er1 O22 C220 C221 0.9(6) . . . . ?
C210 C20 C220 O22 4.8(10) . . . . ?
C210 C20 C220 C221 -174.9(6) . . . . ?
O22 C220 C221 N222 -10.2(7) . . . . ?
C20 C220 C221 N222 169.5(5) . . . . ?
O22 C220 C221 C226 170.1(5) . . . . ?
C20 C220 C221 C226 -10.2(9) . . . . ?
C226 C221 N222 C223 3.7(9) . . . . ?
C220 C221 N222 C223 -176.0(5) . . . . ?
C226 C221 N222 Er1 -165.7(5) . . . . ?
C220 C221 N222 Er1 14.6(6) . . . . ?
C221 N222 C223 C224 -3.3(9) . . . . ?
Er1 N222 C223 C224 165.7(5) . . . . ?
N222 C223 C224 C225 0.5(10) . . . . ?
C223 C224 C225 C226 1.9(10) . . . . ?
C224 C225 C226 C221 -1.5(10) . . . . ?
N222 C221 C226 C225 -1.4(9) . . . . ?
C220 C221 C226 C225 178.3(6) . . . . ?
O31 C310 C30 C320 5.4(11) . . . . ?
C311 C310 C30 C320 -171.4(6) . . . . ?
C30 C310 O31 Er3 11.4(11) . . . . ?
C311 C310 O31 Er3 -171.7(5) . . . . ?
O31 C310 C311 C316 154.3(9) . . . . ?
C30 C310 C311 C316 -28.6(12) . . . . ?
O31 C310 C311 N312 -22.7(10) . . . . ?
C30 C310 C311 N312 154.4(7) . . . . ?
C316 C311 N312 C313 3.3(13) . . . . ?
C310 C311 N312 C313 -179.8(7) . . . . ?
C311 N312 C313 C314 -3.3(14) . . . . ?
N312 C313 C314 C315 1.5(17) . . . . ?
C313 C314 C315 C316 0.4(18) . . . . ?
N312 C311 C316 C315 -1.6(15) . . . . ?
C310 C311 C316 C315 -178.4(8) . . . . ?
C314 C315 C316 C311 -0.3(17) . . . . ?
Er3 O32 C320 C30 -10.6(9) . . . . ?
Er2 O32 C320 C30 -175.2(5) . . . . ?
Er3 O32 C320 C321 168.8(4) . . . . ?
Er2 O32 C320 C321 4.1(7) . . . . ?
C310 C30 C320 O32 -5.4(11) . . . . ?
C310 C30 C320 C321 175.3(6) . . . . ?
O32 C320 C321 C326 -175.3(6) . . . . ?
C30 C320 C321 C326 4.1(10) . . . . ?
O32 C320 C321 N322 5.9(8) . . . . ?
C30 C320 C321 N322 -174.7(6) . . . . ?
C326 C321 N322 C323 -0.1(9) . . . . ?
C320 C321 N322 C323 178.7(6) . . . . ?
C326 C321 N322 Er2 168.9(5) . . . . ?
C320 C321 N322 Er2 -12.2(7) . . . . ?
C321 N322 C323 C324 2.8(10) . . . . ?
Er2 N322 C323 C324 -165.5(5) . . . . ?
N322 C323 C324 C325 -2.9(11) . . . . ?
C323 C324 C325 C326 0.2(11) . . . . ?
N322 C321 C326 C325 -2.4(10) . . . . ?
C320 C321 C326 C325 178.9(6) . . . . ?
C324 C325 C326 C321 2.3(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl4 0.85 2.36 3.166(4) 158.7 1_455 yes
O1 H1B Cl3 0.85 2.32 3.137(4) 160.4 . yes
O2 H2A O8 0.848(5) 1.98(3) 2.749(8) 149(6) . yes
O2 H2B Cl4 0.847(5) 2.25(2) 3.045(5) 156(5) . yes
O3 H3A O5 0.849(5) 1.832(11) 2.674(7) 172(6) . yes
O3 H3B Cl3 0.848(5) 2.27(3) 3.017(6) 148(5) . yes
O4 H4A Cl4 0.85 2.31 3.057(4) 146.5 . yes
O4 H4B O7 0.85 1.81 2.630(7) 161.5 . yes
C112 H112 Cl4 0.95 2.80 3.654(6) 150.3 1_455 yes
C114 H114 O5 0.95 2.37 3.283(8) 160.6 2_565 yes
O123 H123 Cl3 1.00 2.32 3.221(5) 149.5 . yes
C123 H12A O31 0.95 2.46 3.089(8) 123.6 . yes
C124 H124 Cl1 0.95 2.90 3.560(6) 127.3 2_665 yes
C223 H223 O11 0.95 2.54 3.117(7) 119.6 . yes
C224 H224 O8 0.95 2.55 3.457(9) 159.4 2_566 yes
C226 H226 Cl1 0.95 2.75 3.519(6) 138.0 2_566 yes
C316 H316 Cl3 0.95 2.66 3.415(10) 136.3 1_655 yes
O321 H321 Cl4 1.00 2.41 3.329(4) 152.2 . yes
C323 H323 O21 0.95 2.47 3.073(8) 121.2 . yes
C324 H324 O5 0.95 2.55 3.380(9) 145.8 2_656 yes
C326 H326 Cl2 0.95 2.81 3.655(8) 149.0 2_656 yes

_refine_diff_density_max         2.155
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.183



####################################################################### 
# 
# 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_mxm382cc
_database_code_depnum_ccdc_archive 'CCDC 2022327'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT230_mxm382cc            
;
PROBLEM: Hirshfeld Test Diff for    O1       --C101     .       10.6 s.u. 

RESPONSE: Most likely this caused by unresolved minor twinning.
;


_vrf_PLAT420_mxm382cc            
;
PROBLEM: D-H Without Acceptor       O2       --H2       .     Please Check 

RESPONSE: Positional parameters of H2 atom were included in the refinement.
Steric hindrances in the molecule prevent the formation of a hydrogen bond.
;

_vrf_PLAT973_mxm382cc            
;
PROBLEM: Check Calcd Positive Resid. Density on       Tb1       1.84 eA-3  

RESPONSE: This might be caused by unaccounted for twinning.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C45 H47 Cl3 N6 O11 Tb3, C43 H43 Cl3 N6 O11 Tb3, 2(Cl), H2 O [+ solvent]'
_chemical_formula_sum            'C88 H92 Cl8 N12 O23 Tb6 [+ solvent]'
_chemical_formula_weight         2922.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3953(3)
_cell_length_b                   14.2766(3)
_cell_length_c                   14.9895(4)
_cell_angle_alpha                92.506(2)
_cell_angle_beta                 97.712(2)
_cell_angle_gamma                95.225(2)
_cell_volume                     2824.30(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18773
_cell_measurement_theta_min      2.238
_cell_measurement_theta_max      31.632
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0369913
_diffrn_orient_matrix_UB_12      0.0308301
_diffrn_orient_matrix_UB_13      -0.0139825
_diffrn_orient_matrix_UB_21      0.0384144
_diffrn_orient_matrix_UB_22      0.0381048
_diffrn_orient_matrix_UB_23      0.0032261
_diffrn_orient_matrix_UB_31      0.0062361
_diffrn_orient_matrix_UB_32      -0.0097237
_diffrn_orient_matrix_UB_33      -0.0456250

_exptl_crystal_description       blade
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.961
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65811
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            61139
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         32.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18702
_reflns_number_gt                13555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18702
_refine_ls_number_parameters     648
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.66153(2) 0.66783(2) 0.20786(2) 0.02564(6) Uani 1 1 d . . . . .
Tb2 Tb 0.90343(2) 0.78763(2) 0.29784(2) 0.02516(6) Uani 1 1 d . . . . .
Tb3 Tb 0.71926(2) 0.72902(2) 0.44513(2) 0.02604(6) Uani 1 1 d D . . . .
Cl1 Cl 0.67339(9) 0.48197(8) 0.19613(8) 0.0321(2) Uani 1 1 d . . . . .
Cl2 Cl 0.87946(9) 0.95754(8) 0.23461(8) 0.0353(3) Uani 1 1 d . . . . .
Cl3 Cl 0.80633(10) 0.59304(10) 0.53987(10) 0.0429(3) Uani 1 1 d . . . . .
Cl4 Cl 0.49839(19) 0.92372(15) 0.27932(12) 0.0819(6) Uani 1 1 d . . . . .
O1 O 0.5907(3) 0.8053(3) 0.1440(3) 0.0422(9) Uani 1 1 d . . . . .
H1 H 0.540282 0.776426 0.111652 0.063 Uiso 1 1 calc R U . . .
C101 C 0.6362(6) 0.8750(6) 0.0940(5) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.696021 0.851720 0.071314 0.086 Uiso 1 1 calc R U . . .
H10B H 0.659196 0.932429 0.133450 0.086 Uiso 1 1 calc R U . . .
C102 C 0.5639(6) 0.8975(7) 0.0186(5) 0.085(3) Uani 1 1 d . . . . .
H10C H 0.593858 0.949845 -0.012368 0.127 Uiso 1 1 calc R U . . .
H10D H 0.502493 0.915519 0.040841 0.127 Uiso 1 1 calc R U . . .
H10E H 0.546764 0.842184 -0.023660 0.127 Uiso 1 1 calc R U . . .
O2 O 1.0119(3) 0.6694(3) 0.3447(3) 0.0398(9) Uani 1 1 d . . . . .
H2 H 0.985267 0.631393 0.377953 0.060 Uiso 1 1 calc R U . . .
C201 C 1.1179(4) 0.6633(5) 0.3551(4) 0.0493(15) Uani 1 1 d . . . . .
H20A H 1.148140 0.709356 0.316400 0.059 Uiso 1 1 calc R U . . .
H20B H 1.130021 0.599697 0.332435 0.059 Uiso 1 1 calc R U . . .
C202 C 1.1723(6) 0.6806(5) 0.4491(5) 0.074(2) Uani 1 1 d . . . . .
H20C H 1.245147 0.678905 0.448443 0.111 Uiso 1 1 calc R U . . .
H20D H 1.147924 0.631767 0.487072 0.111 Uiso 1 1 calc R U . . .
H20E H 1.159359 0.742565 0.473310 0.111 Uiso 1 1 calc R U . . .
O3 O 0.6065(2) 0.8493(3) 0.4475(2) 0.0336(8) Uani 1 1 d D . . . .
H3A H 0.567(3) 0.861(3) 0.4008(13) 0.050 Uiso 1 1 d D U . . .
H3B H 0.581(6) 0.864(7) 0.4943(15) 0.050 Uiso 0.5 1 d D U P A 2
C301 C 0.5570(7) 0.8891(9) 0.5159(8) 0.050(3) Uani 0.5 1 d D . P B 1
H30A H 0.562842 0.958430 0.512287 0.060 Uiso 0.5 1 calc R U P B 1
H30B H 0.592163 0.874924 0.575434 0.060 Uiso 0.5 1 calc R U P B 1
C302 C 0.4472(6) 0.8538(9) 0.5095(8) 0.050(3) Uani 0.5 1 d D . P B 1
H30C H 0.413804 0.894533 0.548089 0.075 Uiso 0.5 1 calc R U P B 1
H30D H 0.441078 0.789262 0.529439 0.075 Uiso 0.5 1 calc R U P B 1
H30E H 0.414931 0.854377 0.446903 0.075 Uiso 0.5 1 calc R U P B 1
O4 O 0.5621(5) 0.8940(5) 0.6122(4) 0.0340(15) Uani 0.5 1 d D . P C 2
H4A H 0.608(4) 0.883(8) 0.654(4) 0.051 Uiso 0.5 1 d D U P D 2
H4B H 0.507(3) 0.898(8) 0.634(5) 0.051 Uiso 0.5 1 d D U P E 2
C10 C 0.4077(3) 0.6082(3) 0.2939(3) 0.0287(10) Uani 1 1 d . . . . .
H10 H 0.344528 0.592079 0.314263 0.034 Uiso 1 1 calc R U . . .
O11 O 0.4876(2) 0.6277(2) 0.1631(2) 0.0312(7) Uani 1 1 d . . . . .
O12 O 0.5832(2) 0.6532(2) 0.3396(2) 0.0271(7) Uani 1 1 d . . . . .
C110 C 0.4086(3) 0.6132(3) 0.2002(3) 0.0266(9) Uani 1 1 d . . . . .
C111 C 0.3089(3) 0.6005(3) 0.1397(3) 0.0264(9) Uani 1 1 d . . . . .
C112 C 0.3052(4) 0.6060(4) 0.0473(3) 0.0324(10) Uani 1 1 d . . . . .
H112 H 0.365816 0.617616 0.021460 0.039 Uiso 1 1 calc R U . . .
C113 C 0.2125(4) 0.5944(4) -0.0070(3) 0.0376(12) Uani 1 1 d . . . . .
H113 H 0.208300 0.596968 -0.070573 0.045 Uiso 1 1 calc R U . . .
C114 C 0.1263(4) 0.5791(4) 0.0335(3) 0.0366(11) Uani 1 1 d . . . . .
H114 H 0.061261 0.571837 -0.001623 0.044 Uiso 1 1 calc R U . . .
C115 C 0.1365(4) 0.5745(4) 0.1264(3) 0.0372(12) Uani 1 1 d . . . . .
H115 H 0.076795 0.563635 0.153702 0.045 Uiso 1 1 calc R U . . .
N116 N 0.2254(3) 0.5845(3) 0.1796(3) 0.0328(9) Uani 1 1 d . . . . .
C120 C 0.4918(3) 0.6249(3) 0.3577(3) 0.0211(8) Uani 1 1 d . . . . .
C121 C 0.4854(3) 0.6193(3) 0.4560(3) 0.0251(9) Uani 1 1 d . . . . .
N122 N 0.5690(3) 0.6577(3) 0.5119(2) 0.0276(8) Uani 1 1 d . . . . .
O123 O 0.7283(2) 0.8015(2) 0.3064(2) 0.0258(7) Uani 1 1 d . . . . .
H123 H 0.700466 0.863541 0.296876 0.031 Uiso 1 1 calc R U . . .
C123 C 0.5654(4) 0.6559(3) 0.6007(3) 0.0314(11) Uani 1 1 d . . . . .
H12A H 0.622631 0.683587 0.640586 0.038 Uiso 1 1 calc R U . . .
C124 C 0.4840(4) 0.6163(4) 0.6376(3) 0.0338(11) Uani 1 1 d . . . . .
H124 H 0.485271 0.616720 0.701092 0.041 Uiso 1 1 calc R U . . .
C125 C 0.3999(4) 0.5757(3) 0.5800(3) 0.0311(10) Uani 1 1 d . . . . .
H125 H 0.342719 0.547274 0.603357 0.037 Uiso 1 1 calc R U . . .
C126 C 0.4010(3) 0.5775(3) 0.4883(3) 0.0276(10) Uani 1 1 d . . . . .
H126 H 0.344308 0.550210 0.447546 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9311(3) 0.7493(3) 0.0515(3) 0.0287(10) Uani 1 1 d . . . . .
H20 H 0.937280 0.747547 -0.010908 0.034 Uiso 1 1 calc R U . . .
O21 O 1.0231(2) 0.7911(2) 0.1960(2) 0.0322(7) Uani 1 1 d . . . . .
O22 O 0.8194(2) 0.7181(2) 0.1586(2) 0.0273(7) Uani 1 1 d . . . . .
C210 C 1.0180(3) 0.7848(3) 0.1117(3) 0.0299(10) Uani 1 1 d . . . . .
C211 C 1.1130(4) 0.8132(3) 0.0712(3) 0.0310(10) Uani 1 1 d . . . . .
C212 C 1.2065(4) 0.8231(3) 0.1250(3) 0.0334(11) Uani 1 1 d . . . . .
H212 H 1.211993 0.813902 0.187773 0.040 Uiso 1 1 calc R U . . .
C213 C 1.2920(4) 0.8470(4) 0.0842(4) 0.0403(12) Uani 1 1 d . . . . .
H213 H 1.357416 0.853920 0.118577 0.048 Uiso 1 1 calc R U . . .
C214 C 1.2799(4) 0.8604(4) -0.0067(4) 0.0446(14) Uani 1 1 d . . . . .
H214 H 1.337233 0.875778 -0.036225 0.054 Uiso 1 1 calc R U . . .
C215 C 1.1835(4) 0.8512(4) -0.0548(4) 0.0433(13) Uani 1 1 d . . . . .
H215 H 1.176116 0.862495 -0.117250 0.052 Uiso 1 1 calc R U . . .
N216 N 1.1004(3) 0.8271(3) -0.0174(3) 0.0391(10) Uani 1 1 d . . . . .
C220 C 0.8402(3) 0.7177(3) 0.0738(3) 0.0204(8) Uani 1 1 d . . . . .
O321 O 0.7936(2) 0.6546(2) 0.3290(2) 0.0269(7) Uani 1 1 d . . . . .
H321 H 0.821229 0.592487 0.338700 0.032 Uiso 1 1 calc R U . . .
C221 C 0.7538(3) 0.6763(3) 0.0064(3) 0.0275(10) Uani 1 1 d . . . . .
N222 N 0.6680(3) 0.6486(3) 0.0402(2) 0.0272(8) Uani 1 1 d . . . . .
C223 C 0.5882(3) 0.6131(3) -0.0185(3) 0.0289(10) Uani 1 1 d . . . . .
H223 H 0.528198 0.591872 0.004998 0.035 Uiso 1 1 calc R U . . .
C224 C 0.5863(4) 0.6051(4) -0.1104(3) 0.0330(11) Uani 1 1 d . . . . .
H224 H 0.526550 0.581366 -0.149192 0.040 Uiso 1 1 calc R U . . .
C225 C 0.6753(4) 0.6330(4) -0.1443(3) 0.0361(12) Uani 1 1 d . . . . .
H225 H 0.678134 0.627494 -0.207293 0.043 Uiso 1 1 calc R U . . .
C226 C 0.7595(4) 0.6690(4) -0.0852(3) 0.0331(11) Uani 1 1 d . . . . .
H226 H 0.820855 0.688509 -0.107210 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9313(4) 0.8653(3) 0.6046(3) 0.0319(11) Uani 1 1 d . . . . .
H30 H 0.985553 0.892689 0.647885 0.038 Uiso 1 1 calc R U . . .
O31 O 0.7588(2) 0.8043(2) 0.5867(2) 0.0326(8) Uani 1 1 d . . . . .
O32 O 0.8824(2) 0.8117(2) 0.4525(2) 0.0273(7) Uani 1 1 d . . . . .
C310 C 0.8371(4) 0.8425(4) 0.6352(3) 0.0311(10) Uani 1 1 d . . . . .
C311 C 0.8257(4) 0.8703(3) 0.7312(3) 0.0307(10) Uani 1 1 d . . . . .
N312 N 0.7297(3) 0.8757(3) 0.7479(3) 0.0418(11) Uani 1 1 d . . . . .
C313 C 0.7161(5) 0.9032(4) 0.8319(4) 0.0491(15) Uani 1 1 d . . . . .
H313 H 0.649129 0.908421 0.844616 0.059 Uiso 1 1 calc R U . . .
C314 C 0.7962(5) 0.9242(4) 0.9008(3) 0.0415(13) Uani 1 1 d . . . . .
H314 H 0.784105 0.943308 0.959642 0.050 Uiso 1 1 calc R U . . .
C315 C 0.8915(4) 0.9172(4) 0.8831(4) 0.0413(13) Uani 1 1 d . . . . .
H315 H 0.947179 0.930746 0.929654 0.050 Uiso 1 1 calc R U . . .
C316 C 0.9076(4) 0.8900(3) 0.7967(3) 0.0339(11) Uani 1 1 d . . . . .
H316 H 0.974247 0.885252 0.783140 0.041 Uiso 1 1 calc R U . . .
C320 C 0.9506(3) 0.8516(3) 0.5192(3) 0.0213(8) Uani 1 1 d . . . . .
C321 C 1.0468(3) 0.8889(3) 0.4875(3) 0.0276(9) Uani 1 1 d . . . . .
N322 N 1.0499(3) 0.8788(3) 0.3978(3) 0.0289(8) Uani 1 1 d . . . . .
C323 C 1.1354(4) 0.9109(3) 0.3670(3) 0.0320(11) Uani 1 1 d . . . . .
H323 H 1.137518 0.905450 0.303940 0.038 Uiso 1 1 calc R U . . .
C324 C 1.2207(4) 0.9516(4) 0.4222(4) 0.0406(13) Uani 1 1 d . . . . .
H324 H 1.280431 0.971975 0.397988 0.049 Uiso 1 1 calc R U . . .
C325 C 1.2165(4) 0.9618(4) 0.5130(4) 0.0395(12) Uani 1 1 d . . . . .
H325 H 1.273787 0.989988 0.552496 0.047 Uiso 1 1 calc R U . . .
C326 C 1.1292(4) 0.9312(3) 0.5473(3) 0.0313(10) Uani 1 1 d . . . . .
H326 H 1.125386 0.938650 0.609949 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O11 2.348(3) . ?
Tb1 O12 2.365(3) . ?
Tb1 O321 2.386(3) . ?
Tb1 O123 2.390(3) . ?
Tb1 O22 2.392(3) . ?
Tb1 O1 2.435(4) . ?
Tb1 N222 2.530(4) . ?
Tb1 Cl1 2.6722(12) . ?
Tb1 Tb2 3.5862(3) . ?
Tb1 Tb3 3.5886(3) . ?
Tb2 O21 2.357(3) . ?
Tb2 O22 2.365(3) . ?
Tb2 O32 2.386(3) . ?
Tb2 O123 2.392(3) . ?
Tb2 O2 2.394(4) . ?
Tb2 O321 2.397(3) . ?
Tb2 N322 2.522(4) . ?
Tb2 Cl2 2.6733(13) . ?
Tb2 Tb3 3.5928(3) . ?
Tb3 O31 2.309(3) . ?
Tb3 O32 2.374(3) . ?
Tb3 O123 2.376(3) . ?
Tb3 O321 2.377(3) . ?
Tb3 O3 2.390(4) . ?
Tb3 O12 2.390(3) . ?
Tb3 N122 2.520(3) . ?
Tb3 Cl3 2.7119(14) . ?
O1 C101 1.413(8) . ?
O1 H1 0.8400 . ?
C101 C102 1.454(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
O2 C201 1.418(7) . ?
O2 H2 0.8400 . ?
C201 C202 1.496(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
O3 C301 1.419(8) . ?
O3 H3A 0.851(5) . ?
O3 H3B 0.850(5) . ?
C301 C302 1.501(8) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
O4 H4A 0.850(5) . ?
O4 H4B 0.850(5) . ?
C10 C120 1.371(6) . ?
C10 C110 1.411(6) . ?
C10 H10 0.9500 . ?
O11 C110 1.265(5) . ?
O12 C120 1.322(5) . ?
C110 C111 1.502(6) . ?
C111 N116 1.343(6) . ?
C111 C112 1.385(6) . ?
C112 C113 1.382(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(7) . ?
C114 H114 0.9500 . ?
C115 N116 1.334(6) . ?
C115 H115 0.9500 . ?
C120 C121 1.492(6) . ?
C121 N122 1.361(5) . ?
C121 C126 1.385(6) . ?
N122 C123 1.339(5) . ?
O123 H123 1.0000 . ?
C123 C124 1.376(6) . ?
C123 H12A 0.9500 . ?
C124 C125 1.387(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.378(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C20 C220 1.350(6) . ?
C20 C210 1.413(6) . ?
C20 H20 0.9500 . ?
O21 C210 1.254(6) . ?
O22 C220 1.337(5) . ?
C210 C211 1.513(6) . ?
C211 N216 1.342(6) . ?
C211 C212 1.387(7) . ?
C212 C213 1.391(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.374(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(8) . ?
C214 H214 0.9500 . ?
C215 N216 1.337(6) . ?
C215 H215 0.9500 . ?
C220 C221 1.489(6) . ?
O321 H321 1.0000 . ?
C221 N222 1.352(5) . ?
C221 C226 1.385(6) . ?
N222 C223 1.336(5) . ?
C223 C224 1.373(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.390(7) . ?
C224 H224 0.9500 . ?
C225 C226 1.381(7) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C30 C320 1.349(6) . ?
C30 C310 1.415(7) . ?
C30 H30 0.9500 . ?
O31 C310 1.258(5) . ?
O32 C320 1.330(5) . ?
C310 C311 1.507(7) . ?
C311 N312 1.351(7) . ?
C311 C316 1.371(6) . ?
N312 C313 1.344(7) . ?
C313 C314 1.388(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.350(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(7) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C320 C321 1.494(6) . ?
C321 N322 1.352(6) . ?
C321 C326 1.398(6) . ?
N322 C323 1.342(6) . ?
C323 C324 1.381(7) . ?
C323 H323 0.9500 . ?
C324 C325 1.371(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.381(7) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?

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
O11 Tb1 O12 72.09(10) . . ?
O11 Tb1 O321 141.98(10) . . ?
O12 Tb1 O321 73.50(10) . . ?
O11 Tb1 O123 123.31(11) . . ?
O12 Tb1 O123 73.58(10) . . ?
O321 Tb1 O123 59.41(11) . . ?
O11 Tb1 O22 145.36(10) . . ?
O12 Tb1 O22 141.86(10) . . ?
O321 Tb1 O22 71.78(10) . . ?
O123 Tb1 O22 75.52(10) . . ?
O11 Tb1 O1 72.26(12) . . ?
O12 Tb1 O1 102.00(12) . . ?
O321 Tb1 O1 131.20(11) . . ?
O123 Tb1 O1 72.54(12) . . ?
O22 Tb1 O1 89.37(12) . . ?
O11 Tb1 N222 82.87(11) . . ?
O12 Tb1 N222 154.38(11) . . ?
O321 Tb1 N222 128.22(12) . . ?
O123 Tb1 N222 127.00(11) . . ?
O22 Tb1 N222 63.72(11) . . ?
O1 Tb1 N222 74.56(13) . . ?
O11 Tb1 Cl1 84.59(9) . . ?
O12 Tb1 Cl1 90.45(8) . . ?
O321 Tb1 Cl1 80.00(8) . . ?
O123 Tb1 Cl1 138.98(8) . . ?
O22 Tb1 Cl1 98.56(8) . . ?
O1 Tb1 Cl1 148.48(9) . . ?
N222 Tb1 Cl1 81.73(9) . . ?
O11 Tb1 Tb2 164.33(9) . . ?
O12 Tb1 Tb2 101.37(7) . . ?
O321 Tb1 Tb2 41.53(7) . . ?
O123 Tb1 Tb2 41.44(7) . . ?
O22 Tb1 Tb2 40.79(7) . . ?
O1 Tb1 Tb2 95.88(8) . . ?
N222 Tb1 Tb2 104.23(8) . . ?
Cl1 Tb1 Tb2 110.05(3) . . ?
O11 Tb1 Tb3 112.07(7) . . ?
O12 Tb1 Tb3 41.27(7) . . ?
O321 Tb1 Tb3 41.02(8) . . ?
O123 Tb1 Tb3 41.01(7) . . ?
O22 Tb1 Tb3 100.73(7) . . ?
O1 Tb1 Tb3 104.61(9) . . ?
N222 Tb1 Tb3 164.30(8) . . ?
Cl1 Tb1 Tb3 103.78(3) . . ?
Tb2 Tb1 Tb3 60.099(6) . . ?
O21 Tb2 O22 72.89(11) . . ?
O21 Tb2 O32 144.21(11) . . ?
O22 Tb2 O32 142.03(10) . . ?
O21 Tb2 O123 142.30(11) . . ?
O22 Tb2 O123 75.98(10) . . ?
O32 Tb2 O123 71.45(10) . . ?
O21 Tb2 O2 75.15(12) . . ?
O22 Tb2 O2 100.97(13) . . ?
O32 Tb2 O2 87.12(12) . . ?
O123 Tb2 O2 132.12(11) . . ?
O21 Tb2 O321 127.14(11) . . ?
O22 Tb2 O321 72.05(10) . . ?
O32 Tb2 O321 74.78(10) . . ?
O123 Tb2 O321 59.23(11) . . ?
O2 Tb2 O321 74.19(11) . . ?
O21 Tb2 N322 81.42(12) . . ?
O22 Tb2 N322 153.88(11) . . ?
O32 Tb2 N322 64.08(11) . . ?
O123 Tb2 N322 125.37(12) . . ?
O2 Tb2 N322 76.31(13) . . ?
O321 Tb2 N322 129.87(11) . . ?
O21 Tb2 Cl2 80.86(9) . . ?
O22 Tb2 Cl2 89.12(8) . . ?
O32 Tb2 Cl2 102.39(8) . . ?
O123 Tb2 Cl2 77.91(8) . . ?
O2 Tb2 Cl2 149.73(8) . . ?
O321 Tb2 Cl2 135.94(8) . . ?
N322 Tb2 Cl2 82.15(10) . . ?
O21 Tb2 Tb1 114.03(8) . . ?
O22 Tb2 Tb1 41.35(7) . . ?
O32 Tb2 Tb1 100.73(7) . . ?
O123 Tb2 Tb1 41.39(7) . . ?
O2 Tb2 Tb1 107.06(8) . . ?
O321 Tb2 Tb1 41.30(8) . . ?
N322 Tb2 Tb1 164.55(9) . . ?
Cl2 Tb2 Tb1 99.38(3) . . ?
O21 Tb2 Tb3 167.80(9) . . ?
O22 Tb2 Tb3 101.18(7) . . ?
O32 Tb2 Tb3 40.87(7) . . ?
O123 Tb2 Tb3 40.94(7) . . ?
O2 Tb2 Tb3 95.99(8) . . ?
O321 Tb2 Tb3 40.98(8) . . ?
N322 Tb2 Tb3 104.94(9) . . ?
Cl2 Tb2 Tb3 110.08(3) . . ?
Tb1 Tb2 Tb3 59.983(6) . . ?
O31 Tb3 O32 72.55(11) . . ?
O31 Tb3 O123 125.46(11) . . ?
O32 Tb3 O123 71.94(10) . . ?
O31 Tb3 O321 142.17(11) . . ?
O32 Tb3 O321 75.36(10) . . ?
O123 Tb3 O321 59.72(11) . . ?
O31 Tb3 O3 74.73(12) . . ?
O32 Tb3 O3 104.78(11) . . ?
O123 Tb3 O3 75.97(11) . . ?
O321 Tb3 O3 133.61(11) . . ?
O31 Tb3 O12 143.70(11) . . ?
O32 Tb3 O12 141.58(10) . . ?
O123 Tb3 O12 73.39(10) . . ?
O321 Tb3 O12 73.20(10) . . ?
O3 Tb3 O12 82.13(11) . . ?
O31 Tb3 N122 82.50(11) . . ?
O32 Tb3 N122 154.15(11) . . ?
O123 Tb3 N122 130.59(11) . . ?
O321 Tb3 N122 124.63(11) . . ?
O3 Tb3 N122 74.19(12) . . ?
O12 Tb3 N122 64.28(11) . . ?
O31 Tb3 Cl3 78.92(10) . . ?
O32 Tb3 Cl3 88.42(8) . . ?
O123 Tb3 Cl3 138.81(8) . . ?
O321 Tb3 Cl3 80.69(9) . . ?
O3 Tb3 Cl3 145.09(8) . . ?
O12 Tb3 Cl3 107.51(8) . . ?
N122 Tb3 Cl3 80.08(10) . . ?
O31 Tb3 Tb1 166.43(9) . . ?
O32 Tb3 Tb1 100.92(7) . . ?
O123 Tb3 Tb1 41.30(7) . . ?
O321 Tb3 Tb1 41.20(8) . . ?
O3 Tb3 Tb1 96.07(8) . . ?
O12 Tb3 Tb1 40.75(7) . . ?
N122 Tb3 Tb1 104.89(8) . . ?
Cl3 Tb3 Tb1 113.27(3) . . ?
O31 Tb3 Tb2 113.29(8) . . ?
O32 Tb3 Tb2 41.12(7) . . ?
O123 Tb3 Tb2 41.28(7) . . ?
O321 Tb3 Tb2 41.39(7) . . ?
O3 Tb3 Tb2 109.97(8) . . ?
O12 Tb3 Tb2 100.67(7) . . ?
N122 Tb3 Tb2 164.18(8) . . ?
Cl3 Tb3 Tb2 101.24(3) . . ?
Tb1 Tb3 Tb2 59.917(6) . . ?
C101 O1 Tb1 128.8(4) . . ?
C101 O1 H1 109.5 . . ?
Tb1 O1 H1 97.2 . . ?
O1 C101 C102 110.0(6) . . ?
O1 C101 H10A 109.7 . . ?
C102 C101 H10A 109.7 . . ?
O1 C101 H10B 109.7 . . ?
C102 C101 H10B 109.7 . . ?
H10A C101 H10B 108.2 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C201 O2 Tb2 134.9(3) . . ?
C201 O2 H2 109.5 . . ?
Tb2 O2 H2 112.0 . . ?
O2 C201 C202 115.8(6) . . ?
O2 C201 H20A 108.3 . . ?
C202 C201 H20A 108.3 . . ?
O2 C201 H20B 108.3 . . ?
C202 C201 H20B 108.3 . . ?
H20A C201 H20B 107.4 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C301 O3 Tb3 133.4(6) . . ?
C301 O3 H3A 100(2) . . ?
Tb3 O3 H3A 122(2) . . ?
Tb3 O3 H3B 122(2) . . ?
H3A O3 H3B 109.3(14) . . ?
O3 C301 C302 113.7(7) . . ?
O3 C301 H30A 108.8 . . ?
C302 C301 H30A 108.8 . . ?
O3 C301 H30B 108.8 . . ?
C302 C301 H30B 108.8 . . ?
H30A C301 H30B 107.7 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
H4A O4 H4B 109.4(14) . . ?
C120 C10 C110 124.6(4) . . ?
C120 C10 H10 117.7 . . ?
C110 C10 H10 117.7 . . ?
C110 O11 Tb1 137.8(3) . . ?
C120 O12 Tb1 135.9(3) . . ?
C120 O12 Tb3 125.7(2) . . ?
Tb1 O12 Tb3 97.98(10) . . ?
O11 C110 C10 124.7(4) . . ?
O11 C110 C111 117.3(4) . . ?
C10 C110 C111 118.1(4) . . ?
N116 C111 C112 122.6(4) . . ?
N116 C111 C110 116.9(4) . . ?
C112 C111 C110 120.5(4) . . ?
C113 C112 C111 119.4(4) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C114 C113 C112 118.4(5) . . ?
C114 C113 H113 120.8 . . ?
C112 C113 H113 120.8 . . ?
C113 C114 C115 118.6(5) . . ?
C113 C114 H114 120.7 . . ?
C115 C114 H114 120.7 . . ?
N116 C115 C114 123.7(5) . . ?
N116 C115 H115 118.2 . . ?
C114 C115 H115 118.2 . . ?
C115 N116 C111 117.2(4) . . ?
O12 C120 C10 124.2(4) . . ?
O12 C120 C121 113.9(3) . . ?
C10 C120 C121 121.8(4) . . ?
N122 C121 C126 122.2(4) . . ?
N122 C121 C120 115.2(3) . . ?
C126 C121 C120 122.6(4) . . ?
C123 N122 C121 117.0(4) . . ?
C123 N122 Tb3 123.7(3) . . ?
C121 N122 Tb3 119.3(3) . . ?
Tb3 O123 Tb1 97.69(11) . . ?
Tb3 O123 Tb2 97.79(12) . . ?
Tb1 O123 Tb2 97.17(11) . . ?
Tb3 O123 H123 119.7 . . ?
Tb1 O123 H123 119.7 . . ?
Tb2 O123 H123 119.7 . . ?
N122 C123 C124 123.9(4) . . ?
N122 C123 H12A 118.0 . . ?
C124 C123 H12A 118.0 . . ?
C123 C124 C125 118.6(4) . . ?
C123 C124 H124 120.7 . . ?
C125 C124 H124 120.7 . . ?
C126 C125 C124 118.7(4) . . ?
C126 C125 H125 120.6 . . ?
C124 C125 H125 120.6 . . ?
C125 C126 C121 119.5(4) . . ?
C125 C126 H126 120.2 . . ?
C121 C126 H126 120.2 . . ?
C220 C20 C210 126.5(4) . . ?
C220 C20 H20 116.7 . . ?
C210 C20 H20 116.7 . . ?
C210 O21 Tb2 134.8(3) . . ?
C220 O22 Tb2 134.1(2) . . ?
C220 O22 Tb1 127.2(2) . . ?
Tb2 O22 Tb1 97.86(11) . . ?
O21 C210 C20 125.0(4) . . ?
O21 C210 C211 117.8(4) . . ?
C20 C210 C211 117.2(4) . . ?
N216 C211 C212 123.6(4) . . ?
N216 C211 C210 116.2(4) . . ?
C212 C211 C210 120.1(4) . . ?
C211 C212 C213 118.0(5) . . ?
C211 C212 H212 121.0 . . ?
C213 C212 H212 121.0 . . ?
C214 C213 C212 118.8(5) . . ?
C214 C213 H213 120.6 . . ?
C212 C213 H213 120.6 . . ?
C213 C214 C215 119.4(5) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
N216 C215 C214 122.9(5) . . ?
N216 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C215 N216 C211 117.2(5) . . ?
O22 C220 C20 123.5(4) . . ?
O22 C220 C221 113.3(3) . . ?
C20 C220 C221 123.2(4) . . ?
Tb3 O321 Tb1 97.79(12) . . ?
Tb3 O321 Tb2 97.64(11) . . ?
Tb1 O321 Tb2 97.16(11) . . ?
Tb3 O321 H321 119.7 . . ?
Tb1 O321 H321 119.7 . . ?
Tb2 O321 H321 119.7 . . ?
N222 C221 C226 121.8(4) . . ?
N222 C221 C220 115.5(4) . . ?
C226 C221 C220 122.7(4) . . ?
C223 N222 C221 117.2(4) . . ?
C223 N222 Tb1 122.6(3) . . ?
C221 N222 Tb1 120.2(3) . . ?
N222 C223 C224 124.9(4) . . ?
N222 C223 H223 117.6 . . ?
C224 C223 H223 117.6 . . ?
C223 C224 C225 117.4(4) . . ?
C223 C224 H224 121.3 . . ?
C225 C224 H224 121.3 . . ?
C226 C225 C224 119.0(4) . . ?
C226 C225 H225 120.5 . . ?
C224 C225 H225 120.5 . . ?
C225 C226 C221 119.6(4) . . ?
C225 C226 H226 120.2 . . ?
C221 C226 H226 120.2 . . ?
C320 C30 C310 125.6(4) . . ?
C320 C30 H30 117.2 . . ?
C310 C30 H30 117.2 . . ?
C310 O31 Tb3 136.9(3) . . ?
C320 O32 Tb3 134.3(3) . . ?
C320 O32 Tb2 127.3(2) . . ?
Tb3 O32 Tb2 98.02(10) . . ?
O31 C310 C30 124.8(4) . . ?
O31 C310 C311 116.2(4) . . ?
C30 C310 C311 118.9(4) . . ?
N312 C311 C316 122.4(5) . . ?
N312 C311 C310 115.6(4) . . ?
C316 C311 C310 122.0(5) . . ?
C313 N312 C311 117.6(5) . . ?
N312 C313 C314 122.4(5) . . ?
N312 C313 H313 118.8 . . ?
C314 C313 H313 118.8 . . ?
C315 C314 C313 119.1(5) . . ?
C315 C314 H314 120.5 . . ?
C313 C314 H314 120.5 . . ?
C314 C315 C316 119.6(5) . . ?
C314 C315 H315 120.2 . . ?
C316 C315 H315 120.2 . . ?
C311 C316 C315 118.9(5) . . ?
C311 C316 H316 120.6 . . ?
C315 C316 H316 120.6 . . ?
O32 C320 C30 123.5(4) . . ?
O32 C320 C321 112.7(4) . . ?
C30 C320 C321 123.5(4) . . ?
N322 C321 C326 121.9(4) . . ?
N322 C321 C320 116.3(4) . . ?
C326 C321 C320 121.8(4) . . ?
C323 N322 C321 117.8(4) . . ?
C323 N322 Tb2 122.6(3) . . ?
C321 N322 Tb2 119.3(3) . . ?
N322 C323 C324 123.5(5) . . ?
N322 C323 H323 118.2 . . ?
C324 C323 H323 118.2 . . ?
C325 C324 C323 118.1(5) . . ?
C325 C324 H324 121.0 . . ?
C323 C324 H324 121.0 . . ?
C324 C325 C326 120.2(4) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C325 C326 C321 118.4(5) . . ?
C325 C326 H326 120.8 . . ?
C321 C326 H326 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C101 C102 137.7(6) . . . . ?
Tb2 O2 C201 C202 99.1(7) . . . . ?
Tb3 O3 C301 C302 -102.5(10) . . . . ?
Tb1 O11 C110 C10 -7.8(8) . . . . ?
Tb1 O11 C110 C111 172.3(3) . . . . ?
C120 C10 C110 O11 4.9(8) . . . . ?
C120 C10 C110 C111 -175.2(5) . . . . ?
O11 C110 C111 N116 179.5(4) . . . . ?
C10 C110 C111 N116 -0.4(7) . . . . ?
O11 C110 C111 C112 -0.9(7) . . . . ?
C10 C110 C111 C112 179.1(5) . . . . ?
N116 C111 C112 C113 -0.2(8) . . . . ?
C110 C111 C112 C113 -179.7(5) . . . . ?
C111 C112 C113 C114 1.0(8) . . . . ?
C112 C113 C114 C115 -1.0(8) . . . . ?
C113 C114 C115 N116 0.3(9) . . . . ?
C114 C115 N116 C111 0.4(8) . . . . ?
C112 C111 N116 C115 -0.5(7) . . . . ?
C110 C111 N116 C115 179.0(4) . . . . ?
Tb1 O12 C120 C10 -11.2(7) . . . . ?
Tb3 O12 C120 C10 159.5(4) . . . . ?
Tb1 O12 C120 C121 173.2(3) . . . . ?
Tb3 O12 C120 C121 -16.0(5) . . . . ?
C110 C10 C120 O12 4.1(8) . . . . ?
C110 C10 C120 C121 179.4(4) . . . . ?
O12 C120 C121 N122 9.9(6) . . . . ?
C10 C120 C121 N122 -165.8(5) . . . . ?
O12 C120 C121 C126 -169.6(4) . . . . ?
C10 C120 C121 C126 14.7(7) . . . . ?
C126 C121 N122 C123 -1.8(7) . . . . ?
C120 C121 N122 C123 178.6(4) . . . . ?
C126 C121 N122 Tb3 178.8(4) . . . . ?
C120 C121 N122 Tb3 -0.7(5) . . . . ?
C121 N122 C123 C124 1.3(8) . . . . ?
Tb3 N122 C123 C124 -179.4(4) . . . . ?
N122 C123 C124 C125 -0.1(8) . . . . ?
C123 C124 C125 C126 -0.6(8) . . . . ?
C124 C125 C126 C121 0.1(8) . . . . ?
N122 C121 C126 C125 1.2(8) . . . . ?
C120 C121 C126 C125 -179.3(5) . . . . ?
Tb2 O21 C210 C20 -16.9(8) . . . . ?
Tb2 O21 C210 C211 165.8(3) . . . . ?
C220 C20 C210 O21 0.7(9) . . . . ?
C220 C20 C210 C211 178.0(5) . . . . ?
O21 C210 C211 N216 -164.8(5) . . . . ?
C20 C210 C211 N216 17.8(7) . . . . ?
O21 C210 C211 C212 15.5(7) . . . . ?
C20 C210 C211 C212 -161.9(5) . . . . ?
N216 C211 C212 C213 -1.3(8) . . . . ?
C210 C211 C212 C213 178.3(5) . . . . ?
C211 C212 C213 C214 0.5(8) . . . . ?
C212 C213 C214 C215 0.9(9) . . . . ?
C213 C214 C215 N216 -1.9(9) . . . . ?
C214 C215 N216 C211 1.2(9) . . . . ?
C212 C211 N216 C215 0.4(8) . . . . ?
C210 C211 N216 C215 -179.2(5) . . . . ?
Tb2 O22 C220 C20 11.6(7) . . . . ?
Tb1 O22 C220 C20 178.5(3) . . . . ?
Tb2 O22 C220 C221 -170.0(3) . . . . ?
Tb1 O22 C220 C221 -3.2(5) . . . . ?
C210 C20 C220 O22 1.7(8) . . . . ?
C210 C20 C220 C221 -176.4(5) . . . . ?
O22 C220 C221 N222 1.9(6) . . . . ?
C20 C220 C221 N222 -179.7(4) . . . . ?
O22 C220 C221 C226 -179.8(5) . . . . ?
C20 C220 C221 C226 -1.5(7) . . . . ?
C226 C221 N222 C223 0.2(7) . . . . ?
C220 C221 N222 C223 178.5(4) . . . . ?
C226 C221 N222 Tb1 -178.4(4) . . . . ?
C220 C221 N222 Tb1 -0.2(6) . . . . ?
C221 N222 C223 C224 -1.7(8) . . . . ?
Tb1 N222 C223 C224 176.9(4) . . . . ?
N222 C223 C224 C225 2.3(8) . . . . ?
C223 C224 C225 C226 -1.4(8) . . . . ?
C224 C225 C226 C221 0.1(8) . . . . ?
N222 C221 C226 C225 0.5(8) . . . . ?
C220 C221 C226 C225 -177.6(5) . . . . ?
Tb3 O31 C310 C30 12.7(9) . . . . ?
Tb3 O31 C310 C311 -171.1(3) . . . . ?
C320 C30 C310 O31 1.4(9) . . . . ?
C320 C30 C310 C311 -174.6(5) . . . . ?
O31 C310 C311 N312 -17.7(7) . . . . ?
C30 C310 C311 N312 158.7(5) . . . . ?
O31 C310 C311 C316 163.3(5) . . . . ?
C30 C310 C311 C316 -20.3(7) . . . . ?
C316 C311 N312 C313 1.1(8) . . . . ?
C310 C311 N312 C313 -177.9(5) . . . . ?
C311 N312 C313 C314 -1.0(9) . . . . ?
N312 C313 C314 C315 0.2(9) . . . . ?
C313 C314 C315 C316 0.6(8) . . . . ?
N312 C311 C316 C315 -0.4(8) . . . . ?
C310 C311 C316 C315 178.6(5) . . . . ?
C314 C315 C316 C311 -0.5(8) . . . . ?
Tb3 O32 C320 C30 -10.7(7) . . . . ?
Tb2 O32 C320 C30 177.7(3) . . . . ?
Tb3 O32 C320 C321 175.5(3) . . . . ?
Tb2 O32 C320 C321 3.9(5) . . . . ?
C310 C30 C320 O32 -1.9(8) . . . . ?
C310 C30 C320 C321 171.2(5) . . . . ?
O32 C320 C321 N322 1.3(6) . . . . ?
C30 C320 C321 N322 -172.5(5) . . . . ?
O32 C320 C321 C326 -178.1(4) . . . . ?
C30 C320 C321 C326 8.0(7) . . . . ?
C326 C321 N322 C323 -0.1(7) . . . . ?
C320 C321 N322 C323 -179.6(4) . . . . ?
C326 C321 N322 Tb2 174.1(4) . . . . ?
C320 C321 N322 Tb2 -5.4(5) . . . . ?
C321 N322 C323 C324 1.5(8) . . . . ?
Tb2 N322 C323 C324 -172.5(4) . . . . ?
N322 C323 C324 C325 -1.7(9) . . . . ?
C323 C324 C325 C326 0.5(9) . . . . ?
C324 C325 C326 C321 0.8(8) . . . . ?
N322 C321 C326 C325 -1.0(8) . . . . ?
C320 C321 C326 C325 178.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O11 0.84 2.37 2.821(5) 114.2 . yes
O3 H3A Cl4 0.851(5) 2.191(16) 3.019(4) 165(5) . yes
O3 H3B^b O4^b 0.850(5) 1.855(19) 2.681(7) 163(6) . yes
C301^a H30B^a O31 0.99 2.52 3.136(13) 120.1 . yes
C302^a H30D^a N122 0.98 2.68 3.365(13) 127.0 . yes
O4^b H4A^b N312 0.850(5) 2.015(19) 2.858(8) 171(10) . yes
O4^b H4B^b Cl4 0.850(5) 2.82(11) 3.230(8) 111(9) 2_676 yes
O123 H123 Cl4 1.00 2.90 3.660(4) 133.8 . yes
C123 H12A O31 0.95 2.63 3.229(5) 121.8 . yes
C126 H126 Cl3 0.95 2.77 3.490(4) 133.3 2_666 yes
C223 H223 O11 0.95 2.54 3.203(5) 126.7 . yes
C224 H224 Cl1 0.95 2.74 3.629(5) 157.0 2_665 yes
C316 H316 Cl2 0.95 2.89 3.523(5) 125.3 2_776 yes
C323 H323 O21 0.95 2.51 3.143(6) 124.5 . yes
C326 H326 Cl2 0.95 2.72 3.593(5) 153.5 2_776 yes

_refine_diff_density_max         2.483
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.172



####################################################################### 
# 
# 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_mxm384cc
_database_code_depnum_ccdc_archive 'CCDC 2022329'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT306_mxm384cc            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check

RESPONSE: It is not possible to localize H-atoms from experimental data.
;


_vrf_PLAT315_mxm384cc            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C5 Check 

RESPONSE: The solvent methanol molecules are disordered.
It is not possible to localize H-atoms from experimental data.
;

_vrf_PLAT430_mxm384cc            
;
PROBLEM: Short Inter D...A Contact  O5       ..N216     .       2.79 Ang.

RESPONSE: This distance lies within the typical OH...N H-bonds.
It is not possible to localize H-atoms from experimental data.
;

_vrf_PLAT973_mxm384cc            
;
PROBLEM: Check Calcd Resid. Dens.  0.65A   From O9              1.99 eA-3   

RESPONSE: This might be caused by unaccounted for twinning.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H39 Cl2 Er3 N6 O12, 2(Cl), 3(H2 O), C H4 O [+ solvent]'
_chemical_formula_sum            'C41 H49 Cl4 Er3 N6 O16 [+ solvent]'
_chemical_formula_weight         1525.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0875(3)
_cell_length_b                   17.5576(4)
_cell_length_c                   18.0809(4)
_cell_angle_alpha                110.687(2)
_cell_angle_beta                 105.565(2)
_cell_angle_gamma                100.854(2)
_cell_volume                     2739.91(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27651
_cell_measurement_theta_min      2.241
_cell_measurement_theta_max      31.947
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0761346
_diffrn_orient_matrix_UB_12      0.0082421
_diffrn_orient_matrix_UB_13      0.0132179
_diffrn_orient_matrix_UB_21      0.0016748
_diffrn_orient_matrix_UB_22      -0.0009784
_diffrn_orient_matrix_UB_23      0.0391176
_diffrn_orient_matrix_UB_31      -0.0105682
_diffrn_orient_matrix_UB_32      -0.0447215
_diffrn_orient_matrix_UB_33      -0.0179668

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             1474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    4.814
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57034
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            56013
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         32.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18104
_reflns_number_gt                15222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18104
_refine_ls_number_parameters     656
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.73758(2) 0.26089(2) 0.46399(2) 0.02818(5) Uani 1 1 d D . . . .
Er2 Er 0.41735(2) 0.09223(2) 0.31614(2) 0.02508(5) Uani 1 1 d D . . . .
Er3 Er 0.62672(2) 0.21880(2) 0.24852(2) 0.02453(5) Uani 1 1 d D . . . .
Cl1 Cl 0.6572(4) 0.3860(2) 0.5443(3) 0.1265(11) Uani 1 1 d D . . . .
Cl2 Cl 0.47308(12) -0.05439(7) 0.25987(6) 0.0312(2) Uani 1 1 d . . . . .
Cl3 Cl 0.92838(12) 0.06231(7) 0.31699(7) 0.0332(2) Uani 1 1 d . . . . .
Cl4 Cl 0.3850(3) 0.39071(18) 0.3656(2) 0.0815(8) Uani 0.695(3) 1 d . . P A 1
Cl5 Cl 0.2592(7) 0.3130(4) 0.2946(5) 0.0815(8) Uani 0.305(3) 1 d . . P A 2
O123 O 0.6599(3) 0.14183(18) 0.33199(17) 0.0248(5) Uani 1 1 d . . . . .
H123 H 0.717272 0.101026 0.322592 0.030 Uiso 1 1 calc R U . . .
O321 O 0.5251(3) 0.23924(19) 0.35283(18) 0.0284(6) Uani 1 1 d . . . . .
H321 H 0.467632 0.280032 0.361929 0.034 Uiso 1 1 calc R U . . .
O1 O 0.9243(4) 0.2011(2) 0.4732(2) 0.0370(7) Uani 1 1 d D . . . .
H1A H 0.998(3) 0.217(3) 0.5178(10) 0.055 Uiso 1 1 d D U . . .
H1B H 0.936(4) 0.166(3) 0.4312(8) 0.055 Uiso 1 1 d D U . . .
O2 O 0.2477(4) 0.1586(2) 0.3543(2) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.164167 0.123125 0.333546 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2651(10) 0.2290(6) 0.4351(5) 0.085(3) Uani 1 1 d . . . . .
H2A H 0.201603 0.262573 0.423386 0.128 Uiso 1 1 calc R U . . .
H2B H 0.366132 0.266251 0.463034 0.128 Uiso 1 1 calc R U . . .
H2C H 0.239152 0.204758 0.472438 0.128 Uiso 1 1 calc R U . . .
O3 O 0.7909(3) 0.1510(2) 0.2129(2) 0.0316(6) Uani 1 1 d D . . . .
H3A H 0.845(4) 0.136(4) 0.246(2) 0.047 Uiso 1 1 d D U . . .
H3B H 0.832(4) 0.160(3) 0.180(3) 0.047 Uiso 1 1 d D U . . .
O4 O 0.4870(4) 0.30419(18) 0.22241(18) 0.0348(7) Uani 1 1 d D . . . .
H4A H 0.458730 0.315220 0.264270 0.052 Uiso 1 1 d D U . . .
H4B H 0.512700 0.350390 0.216580 0.052 Uiso 1 1 d D U . . .
O5 O -0.0370(4) 0.1851(3) 0.1342(2) 0.0294(9) Uani 0.695(3) 1 d D . P A 1
C5 C 0.0976(7) 0.1881(6) 0.1911(5) 0.0439(17) Uani 0.695(3) 1 d D . P A 1
O6 O 0.479(3) 0.460(2) 0.461(2) 0.124(8) Uiso 0.305(3) 1 d D . P A -2
C6 C 0.489(6) 0.549(3) 0.516(3) 0.124(8) Uiso 0.305(3) 1 d D . P A -2
O7 O 0.3853(5) 0.4698(3) 0.0348(3) 0.0559(10) Uani 1 1 d D . . . .
O8 O 1.1230(6) 0.2446(3) 0.6259(3) 0.0784(16) Uani 1 1 d . . . . .
O9 O 0.5450(5) 0.4038(4) 0.1395(3) 0.0805(16) Uani 1 1 d D U . . .
C10 C 0.6143(5) 0.1710(3) 0.6039(3) 0.0347(9) Uani 1 1 d . . . . .
H10 H 0.581202 0.153122 0.641357 0.042 Uiso 1 1 calc R U . . .
O11 O 0.8044(4) 0.2664(2) 0.5967(2) 0.0445(9) Uani 1 1 d . . . . .
O12 O 0.5559(3) 0.1563(2) 0.46234(18) 0.0293(6) Uani 1 1 d . . . . .
C110 C 0.7505(6) 0.2335(3) 0.6381(3) 0.0360(10) Uani 1 1 d . . . . .
C111 C 0.8441(6) 0.2646(3) 0.7302(3) 0.0415(11) Uani 1 1 d . . . . .
N112 N 0.9861(6) 0.2987(4) 0.7504(3) 0.0538(12) Uani 1 1 d . . . . .
C113 C 1.0731(8) 0.3299(5) 0.8325(4) 0.0645(18) Uani 1 1 d . . . . .
H113 H 1.174272 0.354126 0.847387 0.077 Uiso 1 1 calc R U . . .
C114 C 1.0231(9) 0.3285(4) 0.8952(3) 0.0626(19) Uani 1 1 d . . . . .
H114 H 1.087319 0.352162 0.952561 0.075 Uiso 1 1 calc R U . . .
C115 C 0.8786(10) 0.2921(4) 0.8729(4) 0.074(2) Uani 1 1 d . . . . .
H115 H 0.840708 0.289541 0.915008 0.089 Uiso 1 1 calc R U . . .
C116 C 0.7857(8) 0.2585(4) 0.7883(3) 0.0613(19) Uani 1 1 d . . . . .
H116 H 0.684796 0.232119 0.771884 0.074 Uiso 1 1 calc R U . . .
C120 C 0.5267(4) 0.1344(3) 0.5206(2) 0.0231(7) Uani 1 1 d . . . . .
C121 C 0.3864(5) 0.0656(3) 0.4864(3) 0.0290(8) Uani 1 1 d . . . . .
N122 N 0.3219(4) 0.0269(2) 0.4013(2) 0.0293(7) Uani 1 1 d . . . . .
C123 C 0.1971(5) -0.0364(3) 0.3679(3) 0.0327(9) Uani 1 1 d . . . . .
H12A H 0.153826 -0.066005 0.307842 0.039 Uiso 1 1 calc R U . . .
C124 C 0.1268(6) -0.0616(3) 0.4152(3) 0.0406(11) Uani 1 1 d . . . . .
H124 H 0.036505 -0.106060 0.388400 0.049 Uiso 1 1 calc R U . . .
C125 C 0.1919(6) -0.0201(4) 0.5028(3) 0.0409(11) Uani 1 1 d . . . . .
H125 H 0.146054 -0.034973 0.537555 0.049 Uiso 1 1 calc R U . . .
C126 C 0.3242(5) 0.0432(3) 0.5390(3) 0.0374(10) Uani 1 1 d . . . . .
H126 H 0.372304 0.071093 0.598894 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2087(4) -0.0061(3) 0.0794(3) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.160630 -0.036956 0.019605 0.034 Uiso 1 1 calc R U . . .
O21 O 0.1947(3) 0.0068(2) 0.21190(18) 0.0309(6) Uani 1 1 d . . . . .
O22 O 0.4150(3) 0.10365(19) 0.19009(17) 0.0264(6) Uani 1 1 d . . . . .
C210 C 0.1436(4) -0.0297(3) 0.1321(3) 0.0277(8) Uani 1 1 d . . . . .
C211 C 0.0035(5) -0.1013(3) 0.0915(3) 0.0299(8) Uani 1 1 d . . . . .
C212 C -0.0771(5) -0.1112(3) 0.1409(3) 0.0343(9) Uani 1 1 d . . . . .
H212 H -0.044305 -0.073034 0.199299 0.041 Uiso 1 1 calc R U . . .
C213 C -0.2071(5) -0.1782(3) 0.1028(3) 0.0405(11) Uani 1 1 d . . . . .
H213 H -0.264868 -0.186177 0.134884 0.049 Uiso 1 1 calc R U . . .
C214 C -0.2505(6) -0.2324(3) 0.0190(4) 0.0428(11) Uani 1 1 d . . . . .
H214 H -0.338095 -0.279026 -0.008346 0.051 Uiso 1 1 calc R U . . .
C215 C -0.1633(6) -0.2173(3) -0.0250(3) 0.0418(11) Uani 1 1 d . . . . .
H215 H -0.194490 -0.254915 -0.083488 0.050 Uiso 1 1 calc R U . . .
N216 N -0.0383(4) -0.1537(3) 0.0088(2) 0.0371(9) Uani 1 1 d . . . . .
C220 C 0.3351(4) 0.0576(2) 0.1093(2) 0.0220(7) Uani 1 1 d . . . . .
C221 C 0.4003(5) 0.0801(3) 0.0512(2) 0.0258(7) Uani 1 1 d . . . . .
N222 N 0.5226(4) 0.1478(2) 0.0900(2) 0.0272(7) Uani 1 1 d . . . . .
C223 C 0.5874(5) 0.1696(3) 0.0414(3) 0.0311(9) Uani 1 1 d . . . . .
H223 H 0.672261 0.217990 0.068195 0.037 Uiso 1 1 calc R U . . .
C224 C 0.5360(5) 0.1246(3) -0.0466(3) 0.0324(9) Uani 1 1 d . . . . .
H224 H 0.586400 0.140966 -0.078782 0.039 Uiso 1 1 calc R U . . .
C225 C 0.4107(5) 0.0559(3) -0.0859(3) 0.0318(9) Uani 1 1 d . . . . .
H225 H 0.372162 0.024542 -0.145928 0.038 Uiso 1 1 calc R U . . .
C226 C 0.3416(5) 0.0333(3) -0.0365(3) 0.0293(8) Uani 1 1 d . . . . .
H226 H 0.254860 -0.013832 -0.062353 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9890(6) 0.3841(3) 0.3378(3) 0.0442(12) Uani 1 1 d . . . . .
H30 H 1.088629 0.414588 0.355469 0.053 Uiso 1 1 calc R U . . .
O31 O 0.7694(4) 0.3129(2) 0.2188(2) 0.0345(7) Uani 1 1 d . . . . .
O32 O 0.8140(3) 0.31384(19) 0.37598(18) 0.0299(6) Uani 1 1 d . . . . .
C310 C 0.8992(6) 0.3605(3) 0.2539(3) 0.0402(11) Uani 1 1 d . . . . .
C311 C 0.9558(7) 0.3997(4) 0.2019(3) 0.0537(16) Uani 1 1 d . . . . .
N312 N 0.8539(7) 0.4110(3) 0.1424(3) 0.0622(16) Uani 1 1 d . . . . .
C313 C 0.9018(10) 0.4479(5) 0.0961(4) 0.0702(19) Uani 1 1 d . U . . .
H313 H 0.832955 0.458650 0.056764 0.084 Uiso 1 1 calc R U . . .
C314 C 1.0375(10) 0.4699(5) 0.1024(5) 0.077(2) Uani 1 1 d . U . . .
H314 H 1.064423 0.494083 0.067095 0.092 Uiso 1 1 calc R U . . .
C315 C 1.1413(10) 0.4574(6) 0.1610(6) 0.087(3) Uani 1 1 d . U . . .
H315 H 1.239617 0.473283 0.165801 0.104 Uiso 1 1 calc R U . . .
C316 C 1.1017(9) 0.4207(6) 0.2147(5) 0.083(3) Uani 1 1 d . . . . .
H316 H 1.170322 0.411598 0.255657 0.099 Uiso 1 1 calc R U . . .
C320 C 0.9420(5) 0.3659(3) 0.3951(3) 0.0294(8) Uani 1 1 d . . . . .
C321 C 1.0345(5) 0.4027(3) 0.4869(3) 0.0339(9) Uani 1 1 d . . . . .
N322 N 0.9702(4) 0.3814(2) 0.5365(2) 0.0335(8) Uani 1 1 d . . . . .
C323 C 1.0477(6) 0.4152(3) 0.6200(3) 0.0394(11) Uani 1 1 d . . . . .
H323 H 1.002481 0.402151 0.655746 0.047 Uiso 1 1 calc R U . . .
C324 C 1.1898(6) 0.4679(4) 0.6566(3) 0.0505(14) Uani 1 1 d . . . . .
H324 H 1.241070 0.489600 0.715898 0.061 Uiso 1 1 calc R U . . .
C325 C 1.2554(6) 0.4884(4) 0.6063(4) 0.0518(14) Uani 1 1 d . . . . .
H325 H 1.353174 0.524414 0.629920 0.062 Uiso 1 1 calc R U . . .
C326 C 1.1761(6) 0.4553(3) 0.5189(3) 0.0442(12) Uani 1 1 d . . . . .
H326 H 1.218936 0.468910 0.482445 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O11 2.273(3) . ?
Er1 O1 2.319(4) . ?
Er1 O12 2.323(3) . ?
Er1 O32 2.329(3) . ?
Er1 O123 2.353(3) . ?
Er1 O321 2.371(3) . ?
Er1 N322 2.494(4) . ?
Er1 Cl1 2.577(4) . ?
Er1 Er3 3.5058(3) . ?
Er1 Er2 3.5385(3) . ?
Er2 O21 2.304(3) . ?
Er2 O123 2.339(3) . ?
Er2 O12 2.352(3) . ?
Er2 O22 2.352(3) . ?
Er2 O2 2.362(3) . ?
Er2 O321 2.373(3) . ?
Er2 N122 2.498(3) . ?
Er2 Cl2 2.6419(11) . ?
Er2 Er3 3.5259(2) . ?
Er3 O31 2.288(3) . ?
Er3 O3 2.313(3) . ?
Er3 O4 2.323(3) . ?
Er3 O22 2.328(3) . ?
Er3 O32 2.329(3) . ?
Er3 O321 2.331(3) . ?
Er3 O123 2.357(3) . ?
Er3 N222 2.498(3) . ?
O123 H123 1.0000 . ?
O321 H321 1.0000 . ?
O1 H1A 0.851(5) . ?
O1 H1B 0.851(5) . ?
O2 C2 1.484(9) . ?
O2 H2 0.8400 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 H3A 0.849(5) . ?
O3 H3B 0.850(5) . ?
O4 H4A 0.8515 . ?
O4 H4B 0.8556 . ?
O5 C5 1.445(6) . ?
O6 C6 1.489(10) . ?
C10 C120 1.360(6) . ?
C10 C110 1.404(7) . ?
C10 H10 0.9500 . ?
O11 C110 1.262(6) . ?
O12 C120 1.324(4) . ?
C110 C111 1.511(6) . ?
C111 N112 1.336(8) . ?
C111 C116 1.361(8) . ?
N112 C113 1.348(7) . ?
C113 C114 1.364(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.359(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.396(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C120 C121 1.484(6) . ?
C121 N122 1.346(6) . ?
C121 C126 1.393(6) . ?
N122 C123 1.332(6) . ?
C123 C124 1.379(6) . ?
C123 H12A 0.9500 . ?
C124 C125 1.386(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.379(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C20 C220 1.355(5) . ?
C20 C210 1.422(6) . ?
C20 H20 0.9500 . ?
O21 C210 1.257(5) . ?
O22 C220 1.313(4) . ?
C210 C211 1.496(6) . ?
C211 N216 1.343(6) . ?
C211 C212 1.392(6) . ?
C212 C213 1.393(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.365(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(7) . ?
C214 H214 0.9500 . ?
C215 N216 1.335(6) . ?
C215 H215 0.9500 . ?
C220 C221 1.503(5) . ?
C221 N222 1.349(5) . ?
C221 C226 1.391(5) . ?
N222 C223 1.341(5) . ?
C223 C224 1.391(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.377(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.387(6) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C30 C320 1.358(6) . ?
C30 C310 1.404(7) . ?
C30 H30 0.9500 . ?
O31 C310 1.258(6) . ?
O32 C320 1.309(5) . ?
C310 C311 1.510(7) . ?
C311 N312 1.374(9) . ?
C311 C316 1.381(10) . ?
N312 C313 1.355(8) . ?
C313 C314 1.313(12) . ?
C313 H313 0.9500 . ?
C314 C315 1.386(13) . ?
C314 H314 0.9500 . ?
C315 C316 1.439(11) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C320 C321 1.492(6) . ?
C321 N322 1.350(6) . ?
C321 C326 1.382(7) . ?
N322 C323 1.342(6) . ?
C323 C324 1.382(7) . ?
C323 H323 0.9500 . ?
C324 C325 1.364(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.404(8) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?

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
O11 Er1 O1 75.66(14) . . ?
O11 Er1 O12 73.21(11) . . ?
O1 Er1 O12 101.20(12) . . ?
O11 Er1 O32 144.02(12) . . ?
O1 Er1 O32 88.30(12) . . ?
O12 Er1 O32 142.36(10) . . ?
O11 Er1 O123 129.32(12) . . ?
O1 Er1 O123 75.26(11) . . ?
O12 Er1 O123 72.93(10) . . ?
O32 Er1 O123 74.56(10) . . ?
O11 Er1 O321 139.25(12) . . ?
O1 Er1 O321 134.79(11) . . ?
O12 Er1 O321 74.19(10) . . ?
O32 Er1 O321 73.49(10) . . ?
O123 Er1 O321 60.21(10) . . ?
O11 Er1 N322 79.50(13) . . ?
O1 Er1 N322 72.67(13) . . ?
O12 Er1 N322 152.67(11) . . ?
O32 Er1 N322 64.92(12) . . ?
O123 Er1 N322 128.15(11) . . ?
O321 Er1 N322 129.34(12) . . ?
O11 Er1 Cl1 77.80(14) . . ?
O1 Er1 Cl1 143.75(12) . . ?
O12 Er1 Cl1 94.21(10) . . ?
O32 Er1 Cl1 99.22(11) . . ?
O123 Er1 Cl1 140.95(11) . . ?
O321 Er1 Cl1 80.92(11) . . ?
N322 Er1 Cl1 78.60(12) . . ?
O11 Er1 Er3 171.27(10) . . ?
O1 Er1 Er3 99.33(8) . . ?
O12 Er1 Er3 101.18(7) . . ?
O32 Er1 Er3 41.18(7) . . ?
O123 Er1 Er3 41.94(7) . . ?
O321 Er1 Er3 41.36(7) . . ?
N322 Er1 Er3 106.08(9) . . ?
Cl1 Er1 Er3 109.64(9) . . ?
O11 Er1 Er2 114.06(9) . . ?
O1 Er1 Er2 106.50(8) . . ?
O12 Er1 Er2 41.11(7) . . ?
O32 Er1 Er2 101.25(7) . . ?
O123 Er1 Er2 40.90(7) . . ?
O321 Er1 Er2 41.78(7) . . ?
N322 Er1 Er2 166.06(9) . . ?
Cl1 Er1 Er2 106.66(8) . . ?
Er3 Er1 Er2 60.069(6) . . ?
O21 Er2 O123 140.19(10) . . ?
O21 Er2 O12 145.92(10) . . ?
O123 Er2 O12 72.67(10) . . ?
O21 Er2 O22 72.09(10) . . ?
O123 Er2 O22 73.60(10) . . ?
O12 Er2 O22 140.87(10) . . ?
O21 Er2 O2 74.02(12) . . ?
O123 Er2 O2 134.65(11) . . ?
O12 Er2 O2 85.98(11) . . ?
O22 Er2 O2 104.38(11) . . ?
O21 Er2 O321 125.11(11) . . ?
O123 Er2 O321 60.36(10) . . ?
O12 Er2 O321 73.64(10) . . ?
O22 Er2 O321 72.80(10) . . ?
O2 Er2 O321 75.54(11) . . ?
O21 Er2 N122 82.84(11) . . ?
O123 Er2 N122 127.06(11) . . ?
O12 Er2 N122 64.76(11) . . ?
O22 Er2 N122 154.36(11) . . ?
O2 Er2 N122 72.79(12) . . ?
O321 Er2 N122 128.57(11) . . ?
O21 Er2 Cl2 80.50(9) . . ?
O123 Er2 Cl2 79.42(8) . . ?
O12 Er2 Cl2 103.49(8) . . ?
O22 Er2 Cl2 89.14(8) . . ?
O2 Er2 Cl2 145.48(9) . . ?
O321 Er2 Cl2 138.95(8) . . ?
N122 Er2 Cl2 81.35(9) . . ?
O21 Er2 Er3 112.23(7) . . ?
O123 Er2 Er3 41.54(7) . . ?
O12 Er2 Er3 100.02(7) . . ?
O22 Er2 Er3 40.86(7) . . ?
O2 Er2 Er3 108.24(9) . . ?
O321 Er2 Er3 41.01(7) . . ?
N122 Er2 Er3 164.76(9) . . ?
Cl2 Er2 Er3 102.73(2) . . ?
O21 Er2 Er1 166.81(8) . . ?
O123 Er2 Er1 41.19(7) . . ?
O12 Er2 Er1 40.51(7) . . ?
O22 Er2 Er1 100.36(7) . . ?
O2 Er2 Er1 98.13(8) . . ?
O321 Er2 Er1 41.74(7) . . ?
N122 Er2 Er1 105.27(9) . . ?
Cl2 Er2 Er1 110.67(2) . . ?
Er3 Er2 Er1 59.506(5) . . ?
O31 Er3 O3 76.79(12) . . ?
O31 Er3 O4 76.14(12) . . ?
O3 Er3 O4 146.68(10) . . ?
O31 Er3 O22 143.86(10) . . ?
O3 Er3 O22 101.83(11) . . ?
O4 Er3 O22 88.98(11) . . ?
O31 Er3 O32 73.05(11) . . ?
O3 Er3 O32 87.73(11) . . ?
O4 Er3 O32 102.50(11) . . ?
O22 Er3 O32 142.97(10) . . ?
O31 Er3 O321 132.18(11) . . ?
O3 Er3 O321 135.16(11) . . ?
O4 Er3 O321 78.05(10) . . ?
O22 Er3 O321 73.99(10) . . ?
O32 Er3 O321 74.22(10) . . ?
O31 Er3 O123 137.41(11) . . ?
O3 Er3 O123 75.11(10) . . ?
O4 Er3 O123 138.10(10) . . ?
O22 Er3 O123 73.70(10) . . ?
O32 Er3 O123 74.48(10) . . ?
O321 Er3 O123 60.70(10) . . ?
O31 Er3 N222 79.69(11) . . ?
O3 Er3 N222 76.51(12) . . ?
O4 Er3 N222 79.85(11) . . ?
O22 Er3 N222 65.21(10) . . ?
O32 Er3 N222 151.03(11) . . ?
O321 Er3 N222 133.51(11) . . ?
O123 Er3 N222 122.94(10) . . ?
O31 Er3 Er1 114.17(8) . . ?
O3 Er3 Er1 98.86(8) . . ?
O4 Er3 Er1 109.75(7) . . ?
O22 Er3 Er1 101.79(7) . . ?
O32 Er3 Er1 41.18(7) . . ?
O321 Er3 Er1 42.22(7) . . ?
O123 Er3 Er1 41.84(7) . . ?
N222 Er3 Er1 164.33(8) . . ?
O31 Er3 Er2 173.77(8) . . ?
O3 Er3 Er2 106.55(8) . . ?
O4 Er3 Er2 102.33(7) . . ?
O22 Er3 Er2 41.37(7) . . ?
O32 Er3 Er2 101.60(7) . . ?
O321 Er3 Er2 41.90(7) . . ?
O123 Er3 Er2 41.15(7) . . ?
N222 Er3 Er2 106.10(8) . . ?
Er1 Er3 Er2 60.425(6) . . ?
Er2 O123 Er1 97.91(10) . . ?
Er2 O123 Er3 97.31(10) . . ?
Er1 O123 Er3 96.21(10) . . ?
Er2 O123 H123 120.0 . . ?
Er1 O123 H123 120.0 . . ?
Er3 O123 H123 120.0 . . ?
Er3 O321 Er1 96.41(11) . . ?
Er3 O321 Er2 97.09(11) . . ?
Er1 O321 Er2 96.48(11) . . ?
Er3 O321 H321 120.4 . . ?
Er1 O321 H321 120.4 . . ?
Er2 O321 H321 120.4 . . ?
Er1 O1 H1A 125.4(10) . . ?
Er1 O1 H1B 125.2(10) . . ?
H1A O1 H1B 108.8(13) . . ?
C2 O2 Er2 129.8(4) . . ?
C2 O2 H2 109.5 . . ?
Er2 O2 H2 111.7 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Er3 O3 H3A 122.3(15) . . ?
Er3 O3 H3B 122.1(15) . . ?
H3A O3 H3B 109.3(13) . . ?
Er3 O4 H4A 100.2 . . ?
Er3 O4 H4B 128.1 . . ?
H4A O4 H4B 108.6 . . ?
C120 C10 C110 124.3(4) . . ?
C120 C10 H10 117.8 . . ?
C110 C10 H10 117.8 . . ?
C110 O11 Er1 138.1(3) . . ?
C120 O12 Er1 135.0(3) . . ?
C120 O12 Er2 126.6(3) . . ?
Er1 O12 Er2 98.38(10) . . ?
O11 C110 C10 124.6(4) . . ?
O11 C110 C111 115.6(4) . . ?
C10 C110 C111 119.8(4) . . ?
N112 C111 C116 122.7(5) . . ?
N112 C111 C110 115.8(5) . . ?
C116 C111 C110 121.5(5) . . ?
C111 N112 C113 117.8(6) . . ?
N112 C113 C114 123.3(7) . . ?
N112 C113 H113 118.4 . . ?
C114 C113 H113 118.4 . . ?
C115 C114 C113 117.9(6) . . ?
C115 C114 H114 121.0 . . ?
C113 C114 H114 121.0 . . ?
C114 C115 C116 120.2(6) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 118.0(7) . . ?
C111 C116 H116 121.0 . . ?
C115 C116 H116 121.0 . . ?
O12 C120 C10 124.2(4) . . ?
O12 C120 C121 113.3(3) . . ?
C10 C120 C121 122.5(4) . . ?
N122 C121 C126 122.0(4) . . ?
N122 C121 C120 115.7(3) . . ?
C126 C121 C120 122.3(4) . . ?
C123 N122 C121 117.6(4) . . ?
C123 N122 Er2 122.9(3) . . ?
C121 N122 Er2 118.6(3) . . ?
N122 C123 C124 124.1(4) . . ?
N122 C123 H12A 117.9 . . ?
C124 C123 H12A 117.9 . . ?
C123 C124 C125 118.0(5) . . ?
C123 C124 H124 121.0 . . ?
C125 C124 H124 121.0 . . ?
C126 C125 C124 119.0(4) . . ?
C126 C125 H125 120.5 . . ?
C124 C125 H125 120.5 . . ?
C125 C126 C121 119.1(4) . . ?
C125 C126 H126 120.4 . . ?
C121 C126 H126 120.4 . . ?
C220 C20 C210 123.9(4) . . ?
C220 C20 H20 118.1 . . ?
C210 C20 H20 118.1 . . ?
C210 O21 Er2 136.4(3) . . ?
C220 O22 Er3 127.4(2) . . ?
C220 O22 Er2 134.5(2) . . ?
Er3 O22 Er2 97.78(10) . . ?
O21 C210 C20 124.4(4) . . ?
O21 C210 C211 116.7(4) . . ?
C20 C210 C211 118.9(4) . . ?
N216 C211 C212 122.8(4) . . ?
N216 C211 C210 118.4(4) . . ?
C212 C211 C210 118.8(4) . . ?
C211 C212 C213 118.5(4) . . ?
C211 C212 H212 120.7 . . ?
C213 C212 H212 120.7 . . ?
C214 C213 C212 119.3(5) . . ?
C214 C213 H213 120.4 . . ?
C212 C213 H213 120.4 . . ?
C213 C214 C215 118.0(5) . . ?
C213 C214 H214 121.0 . . ?
C215 C214 H214 121.0 . . ?
N216 C215 C214 124.7(5) . . ?
N216 C215 H215 117.6 . . ?
C214 C215 H215 117.6 . . ?
C215 N216 C211 116.6(4) . . ?
O22 C220 C20 124.6(3) . . ?
O22 C220 C221 113.2(3) . . ?
C20 C220 C221 122.1(3) . . ?
N222 C221 C226 121.9(4) . . ?
N222 C221 C220 115.5(3) . . ?
C226 C221 C220 122.6(4) . . ?
C223 N222 C221 118.1(3) . . ?
C223 N222 Er3 123.3(3) . . ?
C221 N222 Er3 118.4(3) . . ?
N222 C223 C224 123.0(4) . . ?
N222 C223 H223 118.5 . . ?
C224 C223 H223 118.5 . . ?
C225 C224 C223 118.7(4) . . ?
C225 C224 H224 120.7 . . ?
C223 C224 H224 120.7 . . ?
C224 C225 C226 118.9(4) . . ?
C224 C225 H225 120.6 . . ?
C226 C225 H225 120.6 . . ?
C225 C226 C221 119.4(4) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
C320 C30 C310 123.9(5) . . ?
C320 C30 H30 118.0 . . ?
C310 C30 H30 118.0 . . ?
C310 O31 Er3 134.7(3) . . ?
C320 O32 Er3 133.8(3) . . ?
C320 O32 Er1 126.5(3) . . ?
Er3 O32 Er1 97.64(11) . . ?
O31 C310 C30 125.3(4) . . ?
O31 C310 C311 115.7(5) . . ?
C30 C310 C311 118.8(5) . . ?
N312 C311 C316 124.0(6) . . ?
N312 C311 C310 115.9(6) . . ?
C316 C311 C310 120.1(6) . . ?
C313 N312 C311 117.2(7) . . ?
C314 C313 N312 124.0(8) . . ?
C314 C313 H313 118.0 . . ?
N312 C313 H313 118.0 . . ?
C313 C314 C315 119.4(7) . . ?
C313 C314 H314 120.3 . . ?
C315 C314 H314 120.3 . . ?
C314 C315 C316 120.8(8) . . ?
C314 C315 H315 119.6 . . ?
C316 C315 H315 119.6 . . ?
C311 C316 C315 114.5(9) . . ?
C311 C316 H316 122.7 . . ?
C315 C316 H316 122.7 . . ?
O32 C320 C30 124.1(4) . . ?
O32 C320 C321 113.4(4) . . ?
C30 C320 C321 122.4(4) . . ?
N322 C321 C326 122.4(4) . . ?
N322 C321 C320 115.4(4) . . ?
C326 C321 C320 122.2(4) . . ?
C323 N322 C321 117.6(4) . . ?
C323 N322 Er1 123.9(3) . . ?
C321 N322 Er1 117.4(3) . . ?
N322 C323 C324 123.4(5) . . ?
N322 C323 H323 118.3 . . ?
C324 C323 H323 118.3 . . ?
C325 C324 C323 119.0(5) . . ?
C325 C324 H324 120.5 . . ?
C323 C324 H324 120.5 . . ?
C324 C325 C326 118.9(5) . . ?
C324 C325 H325 120.6 . . ?
C326 C325 H325 120.6 . . ?
C321 C326 C325 118.8(5) . . ?
C321 C326 H326 120.6 . . ?
C325 C326 H326 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O11 C110 C10 4.1(9) . . . . ?
Er1 O11 C110 C111 -176.8(4) . . . . ?
C120 C10 C110 O11 4.0(9) . . . . ?
C120 C10 C110 C111 -175.1(5) . . . . ?
O11 C110 C111 N112 -22.1(7) . . . . ?
C10 C110 C111 N112 157.0(5) . . . . ?
O11 C110 C111 C116 157.4(6) . . . . ?
C10 C110 C111 C116 -23.5(8) . . . . ?
C116 C111 N112 C113 -1.7(9) . . . . ?
C110 C111 N112 C113 177.8(6) . . . . ?
C111 N112 C113 C114 -0.2(10) . . . . ?
N112 C113 C114 C115 1.3(11) . . . . ?
C113 C114 C115 C116 -0.7(11) . . . . ?
N112 C111 C116 C115 2.3(10) . . . . ?
C110 C111 C116 C115 -177.2(6) . . . . ?
C114 C115 C116 C111 -1.0(11) . . . . ?
Er1 O12 C120 C10 -4.6(7) . . . . ?
Er2 O12 C120 C10 176.7(3) . . . . ?
Er1 O12 C120 C121 174.9(3) . . . . ?
Er2 O12 C120 C121 -3.8(5) . . . . ?
C110 C10 C120 O12 -3.5(8) . . . . ?
C110 C10 C120 C121 177.1(5) . . . . ?
O12 C120 C121 N122 10.0(5) . . . . ?
C10 C120 C121 N122 -170.6(4) . . . . ?
O12 C120 C121 C126 -169.2(4) . . . . ?
C10 C120 C121 C126 10.3(7) . . . . ?
C126 C121 N122 C123 -2.1(7) . . . . ?
C120 C121 N122 C123 178.7(4) . . . . ?
C126 C121 N122 Er2 167.6(4) . . . . ?
C120 C121 N122 Er2 -11.5(5) . . . . ?
C121 N122 C123 C124 3.4(7) . . . . ?
Er2 N122 C123 C124 -165.9(4) . . . . ?
N122 C123 C124 C125 -1.8(8) . . . . ?
C123 C124 C125 C126 -1.1(8) . . . . ?
C124 C125 C126 C121 2.2(8) . . . . ?
N122 C121 C126 C125 -0.6(8) . . . . ?
C120 C121 C126 C125 178.5(5) . . . . ?
Er2 O21 C210 C20 -20.2(7) . . . . ?
Er2 O21 C210 C211 161.1(3) . . . . ?
C220 C20 C210 O21 1.3(7) . . . . ?
C220 C20 C210 C211 179.9(4) . . . . ?
O21 C210 C211 N216 -165.6(4) . . . . ?
C20 C210 C211 N216 15.6(6) . . . . ?
O21 C210 C211 C212 13.9(6) . . . . ?
C20 C210 C211 C212 -164.9(4) . . . . ?
N216 C211 C212 C213 -0.2(7) . . . . ?
C210 C211 C212 C213 -179.7(4) . . . . ?
C211 C212 C213 C214 0.6(8) . . . . ?
C212 C213 C214 C215 -0.8(8) . . . . ?
C213 C214 C215 N216 0.6(9) . . . . ?
C214 C215 N216 C211 -0.1(8) . . . . ?
C212 C211 N216 C215 -0.1(7) . . . . ?
C210 C211 N216 C215 179.4(4) . . . . ?
Er3 O22 C220 C20 -176.6(3) . . . . ?
Er2 O22 C220 C20 12.2(6) . . . . ?
Er3 O22 C220 C221 5.6(5) . . . . ?
Er2 O22 C220 C221 -165.6(3) . . . . ?
C210 C20 C220 O22 2.1(7) . . . . ?
C210 C20 C220 C221 179.7(4) . . . . ?
O22 C220 C221 N222 -5.3(5) . . . . ?
C20 C220 C221 N222 176.8(4) . . . . ?
O22 C220 C221 C226 173.0(4) . . . . ?
C20 C220 C221 C226 -4.9(6) . . . . ?
C226 C221 N222 C223 0.2(6) . . . . ?
C220 C221 N222 C223 178.5(4) . . . . ?
C226 C221 N222 Er3 -175.2(3) . . . . ?
C220 C221 N222 Er3 3.1(5) . . . . ?
C221 N222 C223 C224 -1.4(7) . . . . ?
Er3 N222 C223 C224 173.7(3) . . . . ?
N222 C223 C224 C225 1.8(7) . . . . ?
C223 C224 C225 C226 -1.0(7) . . . . ?
C224 C225 C226 C221 -0.1(7) . . . . ?
N222 C221 C226 C225 0.6(7) . . . . ?
C220 C221 C226 C225 -177.7(4) . . . . ?
Er3 O31 C310 C30 -16.3(9) . . . . ?
Er3 O31 C310 C311 168.6(4) . . . . ?
C320 C30 C310 O31 -7.5(10) . . . . ?
C320 C30 C310 C311 167.4(6) . . . . ?
O31 C310 C311 N312 26.8(8) . . . . ?
C30 C310 C311 N312 -148.6(6) . . . . ?
O31 C310 C311 C316 -152.2(6) . . . . ?
C30 C310 C311 C316 32.3(9) . . . . ?
C316 C311 N312 C313 -2.6(10) . . . . ?
C310 C311 N312 C313 178.4(5) . . . . ?
C311 N312 C313 C314 3.0(11) . . . . ?
N312 C313 C314 C315 -1.9(13) . . . . ?
C313 C314 C315 C316 0.1(14) . . . . ?
N312 C311 C316 C315 1.0(11) . . . . ?
C310 C311 C316 C315 179.9(6) . . . . ?
C314 C315 C316 C311 0.3(13) . . . . ?
Er3 O32 C320 C30 9.2(8) . . . . ?
Er1 O32 C320 C30 169.0(4) . . . . ?
Er3 O32 C320 C321 -169.6(3) . . . . ?
Er1 O32 C320 C321 -9.8(6) . . . . ?
C310 C30 C320 O32 10.6(9) . . . . ?
C310 C30 C320 C321 -170.7(5) . . . . ?
O32 C320 C321 N322 -3.9(6) . . . . ?
C30 C320 C321 N322 177.3(5) . . . . ?
O32 C320 C321 C326 176.4(5) . . . . ?
C30 C320 C321 C326 -2.4(8) . . . . ?
C326 C321 N322 C323 1.7(8) . . . . ?
C320 C321 N322 C323 -178.0(5) . . . . ?
C326 C321 N322 Er1 -166.3(4) . . . . ?
C320 C321 N322 Er1 14.0(6) . . . . ?
C321 N322 C323 C324 -2.0(8) . . . . ?
Er1 N322 C323 C324 165.1(5) . . . . ?
N322 C323 C324 C325 1.1(10) . . . . ?
C323 C324 C325 C326 0.2(10) . . . . ?
N322 C321 C326 C325 -0.5(9) . . . . ?
C320 C321 C326 C325 179.1(5) . . . . ?
C324 C325 C326 C321 -0.4(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O123 H123 Cl3 1.00 2.37 3.303(3) 154.8 . yes
O321 H321 Cl4^a 1.00 2.24 3.206(4) 161.7 . yes
O321 H321 Cl5^b 1.00 2.41 3.276(8) 144.2 . yes
O1 H1A O8 0.851(5) 1.848(15) 2.681(6) 166(5) . yes
O1 H1B Cl3 0.851(5) 2.184(11) 3.025(4) 170(5) . yes
O2 H2 Cl3 0.84 2.31 3.109(3) 159.8 1_455 yes
C2 H2B Cl1 0.98 2.89 3.873(10) 176.0 . yes
O3 H3A Cl3 0.849(5) 2.242(17) 3.062(3) 162(5) . yes
O3 H3B O5^a 0.850(5) 1.804(13) 2.633(5) 164(4) 1_655 yes
O4 H4A Cl4^a 0.85 2.25 3.052(4) 157.3 . yes
O4 H4A Cl5^b 0.85 2.22 2.934(7) 141.4 . yes
O4 H4A O321 0.85 2.46 2.930(4) 115.4 . yes
O4 H4B O9 0.86 2.00 2.755(5) 147.3 . yes
C10 H10 Cl2 0.95 2.97 3.885(4) 160.9 2_656 yes
C123 H12A O21 0.95 2.56 3.165(5) 121.6 . yes
C124 H124 O8 0.95 2.54 3.389(7) 149.6 2_656 yes
C126 H126 Cl2 0.95 2.76 3.578(5) 145.0 2_656 yes
C212 H212 Cl3 0.95 2.69 3.522(5) 146.6 1_455 yes
C214 H214 O9 0.95 2.59 3.474(7) 154.1 2 yes
C223 H223 O31 0.95 2.43 3.065(5) 124.1 . yes
C224 H224 Cl2 0.95 2.91 3.579(4) 128.4 2_655 yes
C30 H30 Cl5^b 0.95 2.85 3.366(9) 115.0 1_655 yes
C316 H316 Cl4^a 0.95 2.70 3.645(11) 174.3 1_655 yes
C316 H316 Cl5^b 0.95 2.33 3.165(13) 147.1 1_655 yes
C323 H323 O11 0.95 2.47 3.046(6) 119.4 . yes
C324 H324 O9 0.95 2.64 3.520(7) 153.7 2_766 yes
C326 H326 Cl1 0.95 2.88 3.662(6) 140.6 2_766 yes

_refine_diff_density_max         4.312
_refine_diff_density_min         -2.831
_refine_diff_density_rms         0.164



####################################################################### 
# 
# 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_mxm395cc
_database_code_depnum_ccdc_archive 'CCDC 2022328'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT342_mxm395cc            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02148 Ang.

RESPONSE: There are too many disordered components in the structure.
;

_vrf_PLAT430_mxm395cc            
;
PROBLEM: Short Inter D...A Contact

RESPONSE: These distances lie within the typical OH...N and OH...O H-bonds.
It is not possible to localize H-atoms from experimental data.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H39 Cl Ho3 N6 O13, 3(Cl), 3(H2 O)'
_chemical_formula_sum            'C39 H45 Cl4 Ho3 N6 O16'
_chemical_formula_weight         1490.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1060(6)
_cell_length_b                   17.3501(9)
_cell_length_c                   18.1704(11)
_cell_angle_alpha                110.050(5)
_cell_angle_beta                 105.850(5)
_cell_angle_gamma                101.302(4)
_cell_volume                     2727.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4076
_cell_measurement_theta_min      2.750
_cell_measurement_theta_max      61.918
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1226400
_diffrn_orient_matrix_UB_12      0.0116185
_diffrn_orient_matrix_UB_13      0.0335058
_diffrn_orient_matrix_UB_21      -0.1026908
_diffrn_orient_matrix_UB_22      -0.0196323
_diffrn_orient_matrix_UB_23      -0.0889560
_diffrn_orient_matrix_UB_31      -0.0489879
_diffrn_orient_matrix_UB_32      -0.0971425
_diffrn_orient_matrix_UB_33      -0.0199355

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    10.157
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81101
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            25032
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         67.383
_diffrn_reflns_theta_full        67.383
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             9622
_reflns_number_gt                5808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+15.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9622
_refine_ls_number_parameters     748
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2373
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.57537(10) 0.40749(6) 0.68479(6) 0.0589(3) Uani 1 1 d D . . . .
Ho2 Ho 0.24932(11) 0.24015(6) 0.53570(6) 0.0639(3) Uani 1 1 d D . . . .
Ho3 Ho 0.35433(10) 0.28161(6) 0.75109(6) 0.0597(3) Uani 1 1 d D . . . .
Cl1 Cl 0.5246(4) 0.5568(2) 0.7395(2) 0.0680(8) Uani 1 1 d . . . . .
Cl2 Cl 0.0623(4) 0.4407(2) 0.6764(2) 0.0814(9) Uani 1 1 d . . . . .
Cl3 Cl 0.4603(11) 0.0812(8) 0.8666(6) 0.119(3) Uani 0.5 1 d . U P . .
Cl4 Cl 0.705(4) 0.170(2) 0.702(3) 0.082(3) Uani 0.123(8) 1 d . U P A 1
Cl5 Cl 0.5649(18) 0.0893(11) 0.5708(13) 0.082(3) Uani 0.218(8) 1 d . U P B 2
Cl6 Cl 0.608(2) 0.1138(15) 0.6386(17) 0.082(3) Uani 0.160(7) 1 d . . P C 3
Cl7 Cl -0.168(3) 0.2534(12) 0.3715(14) 0.115(6) Uani 0.25 1 d . U P D 3
Cl8 Cl 0.747(2) 0.2057(16) 0.7367(17) 0.098(5) Uani 0.25 1 d . U P E 2
Cl9 Cl 0.630(4) 0.021(3) 0.978(3) 0.137(11) Uiso 0.1667 1 d . . P . .
Cl10 Cl 0.441(5) 0.085(3) 0.354(2) 0.154(14) Uiso 0.1667 1 d D . P . .
Cl11 Cl 0.573(5) 0.098(3) 0.231(3) 0.153(14) Uiso 0.1667 1 d . . P . .
O1 O 0.7410(10) 0.3364(6) 0.6506(6) 0.073(2) Uani 1 1 d D . . . .
H1A H 0.718(7) 0.301(8) 0.600(3) 0.109 Uiso 1 1 d D U . . .
H1B H 0.830(4) 0.366(6) 0.671(7) 0.109 Uiso 1 1 d D U . . .
O2 O 0.0602(11) 0.2985(6) 0.5241(7) 0.078(2) Uani 1 1 d D . . . .
H2A H 0.018(9) 0.298(7) 0.476(2) 0.117 Uiso 1 1 d D U . . .
H2B H 0.077(5) 0.348(4) 0.563(4) 0.117 Uiso 1 1 d D U . . .
O3 O 0.3338(12) 0.1251(7) 0.4645(7) 0.092(3) Uani 1 1 d D . . . .
H3A H 0.349(12) 0.133(5) 0.423(4) 0.138 Uiso 1 1 d D U . . .
H3B H 0.413(7) 0.128(5) 0.499(2) 0.138 Uiso 1 1 d D U . . .
O4 O 0.1933(9) 0.3519(6) 0.7838(6) 0.065(2) Uani 1 1 d D . . . .
H4A H 0.165(10) 0.356(7) 0.824(5) 0.097 Uiso 1 1 d D U . . .
H4B H 0.145(10) 0.372(7) 0.753(4) 0.097 Uiso 1 1 d D U . . .
O5 O 0.4924(10) 0.1954(6) 0.7794(6) 0.065(2) Uani 1 1 d D . . . .
H5A H 0.489(8) 0.179(7) 0.818(5) 0.097 Uiso 1 1 d D U . . .
H5B H 0.578(5) 0.207(8) 0.780(8) 0.097 Uiso 1 1 d D U . . .
C10 C 0.7865(14) 0.5028(9) 0.9199(8) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.838002 0.532500 0.979146 0.076 Uiso 1 1 calc R U . . .
O11 O 0.7993(9) 0.4932(6) 0.7896(5) 0.066(2) Uani 1 1 d . . . . .
O12 O 0.5753(9) 0.3964(6) 0.8110(5) 0.062(2) Uani 1 1 d . . . . .
C110 C 0.8501(14) 0.5253(8) 0.8680(8) 0.060(3) Uani 1 1 d . . . . .
C111 C 0.9941(14) 0.5981(8) 0.9094(8) 0.062(3) Uani 1 1 d . . . . .
N112 N 1.0386(13) 0.6466(8) 0.9908(8) 0.074(3) Uani 1 1 d . . . . .
C113 C 1.1660(15) 0.7124(10) 1.0282(10) 0.078(4) Uani 1 1 d . . . . .
H113 H 1.199800 0.746989 1.087091 0.093 Uiso 1 1 calc R U . . .
C114 C 1.2484(18) 0.7305(10) 0.9828(10) 0.079(4) Uani 1 1 d . . . . .
H114 H 1.335390 0.778330 1.009278 0.094 Uiso 1 1 calc R U . . .
C115 C 1.2018(15) 0.6789(9) 0.9008(9) 0.074(4) Uani 1 1 d . . . . .
H115 H 1.257928 0.689411 0.868926 0.088 Uiso 1 1 calc R U . . .
C116 C 1.0736(15) 0.6103(9) 0.8613(9) 0.070(3) Uani 1 1 d . . . . .
H116 H 1.041509 0.572986 0.803145 0.084 Uiso 1 1 calc R U . . .
C120 C 0.6586(11) 0.4425(6) 0.8923(6) 0.041(2) Uani 1 1 d . . . . .
C121 C 0.5889(14) 0.4171(8) 0.9483(8) 0.059(3) Uani 1 1 d . . . . .
N122 N 0.4624(11) 0.3524(7) 0.9093(6) 0.059(2) Uani 1 1 d . . . . .
O123 O 0.4576(9) 0.2588(5) 0.6470(5) 0.0601(19) Uani 1 1 d . . . . .
H123 H 0.512163 0.216276 0.638381 0.072 Uiso 1 1 calc R U . . .
C123 C 0.3971(16) 0.3298(9) 0.9576(8) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.308573 0.283002 0.930951 0.081 Uiso 1 1 calc R U . . .
C124 C 0.4538(15) 0.3717(8) 1.0438(8) 0.065(3) Uani 1 1 d . . . . .
H124 H 0.404145 0.354227 1.075769 0.078 Uiso 1 1 calc R U . . .
C125 C 0.5794(17) 0.4375(10) 1.0831(9) 0.072(4) Uani 1 1 d . . . . .
H125 H 0.617833 0.467773 1.142821 0.086 Uiso 1 1 calc R U . . .
C126 C 0.6538(15) 0.4613(9) 1.0347(8) 0.070(3) Uani 1 1 d . . . . .
H126 H 0.744905 0.505986 1.060694 0.084 Uiso 1 1 calc R U . . .
C20 C 0.3896(16) 0.3265(9) 0.3972(8) 0.071(3) Uani 1 1 d . . . . .
H20 H 0.426913 0.342680 0.360085 0.085 Uiso 1 1 calc R U . . .
O21 O 0.1881(12) 0.2352(7) 0.4027(6) 0.082(3) Uani 1 1 d . . . . .
O22 O 0.4391(9) 0.3430(5) 0.5379(5) 0.0588(19) Uani 1 1 d . . . . .
C210 C 0.2456(19) 0.2639(10) 0.3610(9) 0.081(4) Uani 1 1 d . . . . .
C211 C 0.158(2) 0.2319(10) 0.2700(10) 0.085(4) Uani 1 1 d . . . . .
N212 N 0.0119(18) 0.2019(11) 0.2445(9) 0.102(4) Uani 1 1 d . . . . .
C213 C -0.064(2) 0.1760(12) 0.1620(12) 0.105(6) Uani 1 1 d . . . . .
H213 H -0.166738 0.156638 0.142794 0.126 Uiso 1 1 calc R U . . .
C214 C -0.001(2) 0.1761(13) 0.1051(11) 0.101(5) Uani 1 1 d . . . . .
H214 H -0.059328 0.156265 0.047263 0.121 Uiso 1 1 calc R U . . .
C215 C 0.143(2) 0.2044(12) 0.1315(12) 0.101(5) Uani 1 1 d . . . . .
H215 H 0.188696 0.205096 0.092533 0.121 Uiso 1 1 calc R U . . .
C216 C 0.223(2) 0.2324(10) 0.2142(9) 0.086(4) Uani 1 1 d . . . . .
H216 H 0.326429 0.252434 0.233155 0.103 Uiso 1 1 calc R U . . .
C220 C 0.4740(12) 0.3632(7) 0.4790(6) 0.046(2) Uani 1 1 d . . . . .
C221 C 0.6149(16) 0.4336(9) 0.5163(9) 0.066(3) Uani 1 1 d . . . . .
N222 N 0.6762(11) 0.4723(7) 0.5997(6) 0.059(2) Uani 1 1 d . . . . .
C223 C 0.8003(14) 0.5388(9) 0.6340(9) 0.064(3) Uani 1 1 d . . . . .
H223 H 0.840929 0.569794 0.693603 0.076 Uiso 1 1 calc R U . . .
C224 C 0.8704(16) 0.5639(10) 0.5888(10) 0.077(4) Uani 1 1 d . . . . .
H224 H 0.959990 0.609927 0.615969 0.092 Uiso 1 1 calc R U . . .
C225 C 0.8087(17) 0.5211(10) 0.5017(10) 0.073(4) Uani 1 1 d . . . . .
H225 H 0.855950 0.537372 0.468192 0.088 Uiso 1 1 calc R U . . .
C226 C 0.6818(17) 0.4567(9) 0.4650(9) 0.071(4) Uani 1 1 d . . . . .
H226 H 0.637924 0.427038 0.405285 0.085 Uiso 1 1 calc R U . . .
C30 C -0.0110(16) 0.1109(10) 0.6567(10) 0.079(4) Uani 1 1 d . . . . .
H30 H -0.111170 0.080028 0.638059 0.095 Uiso 1 1 calc R U . . .
O31 O 0.2052(10) 0.1841(6) 0.7782(6) 0.071(2) Uani 1 1 d . . . . .
O32 O 0.1656(9) 0.1846(5) 0.6226(6) 0.065(2) Uani 1 1 d . . . . .
C310 C 0.0794(17) 0.1375(8) 0.7440(10) 0.082(4) Uani 1 1 d D . . . .
C311 C 0.028(2) 0.0958(7) 0.7957(10) 0.074(10) Uani 0.5 1 d D U P F 1
N312 N 0.128(3) 0.0896(14) 0.8579(13) 0.078(8) Uani 0.5 1 d D U P F 1
C313 C 0.081(4) 0.0518(16) 0.904(2) 0.125(17) Uani 0.5 1 d D U P F 1
H313 H 0.150719 0.047258 0.947849 0.150 Uiso 0.5 1 calc R U P F 1
C314 C -0.066(4) 0.0192(16) 0.8900(18) 0.095(10) Uani 0.5 1 d D U P F 1
H314 H -0.095376 -0.006932 0.923532 0.114 Uiso 0.5 1 calc R U P F 1
C315 C -0.167(4) 0.0263(18) 0.8254(18) 0.110(12) Uani 0.5 1 d D U P F 1
H315 H -0.267932 0.004915 0.814031 0.133 Uiso 0.5 1 calc R U P F 1
C316 C -0.120(3) 0.0650(14) 0.7776(19) 0.090(6) Uani 0.5 1 d D U P F 1
H316 H -0.187603 0.070335 0.733231 0.107 Uiso 0.5 1 calc R U P F 1
C31' C 0.001(3) 0.1022(7) 0.7903(11) 0.094(14) Uani 0.5 1 d D U P F 2
N32' N -0.140(3) 0.0901(14) 0.7791(17) 0.090(6) Uani 0.5 1 d D U P F 2
C33' C -0.205(4) 0.0579(16) 0.8229(18) 0.114(13) Uani 0.5 1 d D U P F 2
H33' H -0.304675 0.050432 0.813048 0.137 Uiso 0.5 1 calc R U P F 2
C34' C -0.122(4) 0.0359(16) 0.883(2) 0.122(14) Uani 0.5 1 d D U P F 2
H34' H -0.167320 0.013217 0.913802 0.146 Uiso 0.5 1 calc R U P F 2
C35' C 0.024(4) 0.0463(17) 0.8985(18) 0.077(8) Uani 0.5 1 d D U P F 2
H35' H 0.081166 0.031406 0.939263 0.092 Uiso 0.5 1 calc R U P F 2
C36' C 0.082(4) 0.0801(14) 0.8501(15) 0.092(13) Uani 0.5 1 d D U P F 2
H36' H 0.181592 0.088363 0.858734 0.110 Uiso 0.5 1 calc R U P F 2
C320 C 0.0384(11) 0.1273(7) 0.6021(7) 0.053(3) Uani 1 1 d . . . . .
O321 O 0.3288(8) 0.3604(5) 0.6664(5) 0.0571(18) Uani 1 1 d . . . . .
H321 H 0.273961 0.402752 0.674827 0.069 Uiso 1 1 calc R U . . .
C321 C -0.0501(14) 0.0930(8) 0.5097(8) 0.064(3) Uani 1 1 d . . . . .
N322 N 0.0173(13) 0.1167(7) 0.4617(7) 0.072(3) Uani 1 1 d . . . . .
C323 C -0.0541(19) 0.0809(9) 0.3817(9) 0.082(4) Uani 1 1 d . . . . .
H323 H -0.006505 0.094996 0.347337 0.098 Uiso 1 1 calc R U . . .
C324 C -0.192(2) 0.0245(10) 0.3418(11) 0.093(5) Uani 1 1 d . . . . .
H324 H -0.238835 0.001495 0.282325 0.112 Uiso 1 1 calc R U . . .
C325 C -0.262(2) 0.0018(11) 0.3894(12) 0.095(5) Uani 1 1 d . . . . .
H325 H -0.359540 -0.036195 0.364542 0.114 Uiso 1 1 calc R U . . .
C326 C -0.1854(16) 0.0366(9) 0.4757(11) 0.082(4) Uani 1 1 d . . . . .
H326 H -0.228525 0.020513 0.510872 0.098 Uiso 1 1 calc R U . . .
O01W O 0.0176(18) 0.3275(12) 0.8603(11) 0.145(6) Uani 1 1 d . U . . .
H01A H 0.005140 0.336590 0.906440 0.217 Uiso 1 1 d . U . . .
H01B H -0.059170 0.289830 0.820360 0.217 Uiso 1 1 d . U . . .
O02W O 0.2359(19) 0.6382(11) 0.7085(11) 0.104(5) Uani 0.75 1 d . U P . .
O03W O 0.419(3) 0.1433(18) 1.0352(18) 0.118(8) Uani 0.5 1 d . U P . .
O04W O 0.504(3) 0.2403(18) 0.204(2) 0.121(8) Uani 0.5 1 d . U P . .
O05W O 0.678(4) 0.223(2) 0.485(2) 0.072(9) Uani 0.25 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O11 2.312(9) . ?
Ho1 O321 2.355(8) . ?
Ho1 O1 2.358(9) . ?
Ho1 O12 2.367(8) . ?
Ho1 O22 2.369(8) . ?
Ho1 O123 2.384(8) . ?
Ho1 N222 2.509(8) . ?
Ho1 Cl1 2.644(3) . ?
Ho1 Ho3 3.5459(12) . ?
Ho1 Ho2 3.5507(14) . ?
Ho2 O21 2.291(9) . ?
Ho2 O2 2.325(10) . ?
Ho2 O22 2.331(8) . ?
Ho2 O321 2.354(8) . ?
Ho2 O123 2.363(9) . ?
Ho2 O32 2.365(9) . ?
Ho2 O3 2.426(11) . ?
Ho2 N322 2.496(12) . ?
Ho2 Ho3 3.5302(13) . ?
Ho3 O4 2.302(8) . ?
Ho3 O31 2.314(8) . ?
Ho3 O5 2.325(9) . ?
Ho3 O32 2.353(9) . ?
Ho3 O123 2.356(8) . ?
Ho3 O12 2.362(9) . ?
Ho3 O321 2.380(8) . ?
Ho3 N122 2.511(10) . ?
O1 H1A 0.851(5) . ?
O1 H1B 0.850(5) . ?
O2 H2A 0.850(5) . ?
O2 H2B 0.850(5) . ?
O3 H3A 0.850(5) . ?
O3 H3B 0.850(5) . ?
O4 H4A 0.850(5) . ?
O4 H4B 0.850(5) . ?
O5 H5A 0.850(5) . ?
O5 H5B 0.850(5) . ?
C10 C120 1.332(17) . ?
C10 C110 1.394(17) . ?
C10 H10 0.9500 . ?
O11 C110 1.243(16) . ?
O12 C120 1.333(13) . ?
C110 C111 1.519(18) . ?
C111 N112 1.317(18) . ?
C111 C116 1.377(19) . ?
N112 C113 1.355(19) . ?
C113 C114 1.39(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.33(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.38(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C120 C121 1.517(15) . ?
C121 N122 1.340(17) . ?
C121 C126 1.377(19) . ?
N122 C123 1.345(15) . ?
O123 H123 1.0000 . ?
C123 C124 1.369(19) . ?
C123 H12A 0.9500 . ?
C124 C125 1.34(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.414(17) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C20 C220 1.337(18) . ?
C20 C210 1.45(2) . ?
C20 H20 0.9500 . ?
O21 C210 1.243(17) . ?
O22 C220 1.344(12) . ?
C210 C211 1.49(2) . ?
C211 N212 1.35(2) . ?
C211 C216 1.36(2) . ?
N212 C213 1.35(2) . ?
C213 C214 1.35(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.33(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.35(2) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C220 C221 1.485(19) . ?
C221 N222 1.326(17) . ?
C221 C226 1.408(17) . ?
N222 C223 1.344(17) . ?
C223 C224 1.344(18) . ?
C223 H223 0.9500 . ?
C224 C225 1.39(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.34(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C30 C320 1.311(19) . ?
C30 C310 1.45(2) . ?
C30 H30 0.9500 . ?
O31 C310 1.216(17) . ?
O32 C320 1.328(14) . ?
C310 C31' 1.50(2) . ?
C310 C311 1.50(2) . ?
C311 N312 1.346(10) . ?
C311 C316 1.390(10) . ?
N312 C313 1.353(10) . ?
C313 C314 1.396(10) . ?
C313 H313 0.9500 . ?
C314 C315 1.390(10) . ?
C314 H314 0.9500 . ?
C315 C316 1.392(10) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C31' N32' 1.344(10) . ?
C31' C36' 1.387(10) . ?
N32' C33' 1.349(10) . ?
C33' C34' 1.393(10) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.391(10) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.398(10) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
C320 C321 1.503(17) . ?
O321 H321 1.0000 . ?
C321 C326 1.34(2) . ?
C321 N322 1.363(18) . ?
N322 C323 1.285(19) . ?
C323 C324 1.36(2) . ?
C323 H323 0.9500 . ?
C324 C325 1.36(3) . ?
C324 H324 0.9500 . ?
C325 C326 1.39(2) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
O01W H01A 0.8474 . ?
O01W H01B 0.8516 . ?

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
O11 Ho1 O321 140.4(3) . . ?
O11 Ho1 O1 74.4(3) . . ?
O321 Ho1 O1 134.2(3) . . ?
O11 Ho1 O12 71.8(3) . . ?
O321 Ho1 O12 74.6(3) . . ?
O1 Ho1 O12 102.9(3) . . ?
O11 Ho1 O22 145.4(3) . . ?
O321 Ho1 O22 72.8(3) . . ?
O1 Ho1 O22 86.0(3) . . ?
O12 Ho1 O22 141.6(3) . . ?
O11 Ho1 O123 126.4(3) . . ?
O321 Ho1 O123 60.2(3) . . ?
O1 Ho1 O123 75.1(3) . . ?
O12 Ho1 O123 73.5(3) . . ?
O22 Ho1 O123 73.0(3) . . ?
O11 Ho1 N222 82.9(3) . . ?
O321 Ho1 N222 126.2(3) . . ?
O1 Ho1 N222 74.1(3) . . ?
O12 Ho1 N222 154.3(3) . . ?
O22 Ho1 N222 64.2(3) . . ?
O123 Ho1 N222 128.1(3) . . ?
O11 Ho1 Cl1 80.2(3) . . ?
O321 Ho1 Cl1 78.7(2) . . ?
O1 Ho1 Cl1 146.7(3) . . ?
O12 Ho1 Cl1 89.0(2) . . ?
O22 Ho1 Cl1 103.9(2) . . ?
O123 Ho1 Cl1 138.1(2) . . ?
N222 Ho1 Cl1 81.8(2) . . ?
O11 Ho1 Ho3 112.7(2) . . ?
O321 Ho1 Ho3 41.78(19) . . ?
O1 Ho1 Ho3 107.4(2) . . ?
O12 Ho1 Ho3 41.4(2) . . ?
O22 Ho1 Ho3 100.19(19) . . ?
O123 Ho1 Ho3 41.28(18) . . ?
N222 Ho1 Ho3 164.3(3) . . ?
Cl1 Ho1 Ho3 101.99(7) . . ?
O11 Ho1 Ho2 167.7(2) . . ?
O321 Ho1 Ho2 41.1(2) . . ?
O1 Ho1 Ho2 98.1(2) . . ?
O12 Ho1 Ho2 101.0(2) . . ?
O22 Ho1 Ho2 40.53(19) . . ?
O123 Ho1 Ho2 41.4(2) . . ?
N222 Ho1 Ho2 104.7(3) . . ?
Cl1 Ho1 Ho2 110.14(8) . . ?
Ho3 Ho1 Ho2 59.66(3) . . ?
O21 Ho2 O2 76.6(4) . . ?
O21 Ho2 O22 73.0(3) . . ?
O2 Ho2 O22 104.2(3) . . ?
O21 Ho2 O321 129.4(3) . . ?
O2 Ho2 O321 76.2(3) . . ?
O22 Ho2 O321 73.5(3) . . ?
O21 Ho2 O123 139.0(3) . . ?
O2 Ho2 O123 135.5(3) . . ?
O22 Ho2 O123 74.1(3) . . ?
O321 Ho2 O123 60.5(3) . . ?
O21 Ho2 O32 144.0(4) . . ?
O2 Ho2 O32 87.1(3) . . ?
O22 Ho2 O32 142.8(3) . . ?
O321 Ho2 O32 75.2(3) . . ?
O123 Ho2 O32 73.3(3) . . ?
O21 Ho2 O3 77.6(4) . . ?
O2 Ho2 O3 144.9(4) . . ?
O22 Ho2 O3 90.4(3) . . ?
O321 Ho2 O3 138.9(3) . . ?
O123 Ho2 O3 78.9(3) . . ?
O32 Ho2 O3 100.3(3) . . ?
O21 Ho2 N322 80.0(4) . . ?
O2 Ho2 N322 72.6(3) . . ?
O22 Ho2 N322 152.6(3) . . ?
O321 Ho2 N322 129.4(3) . . ?
O123 Ho2 N322 127.8(3) . . ?
O32 Ho2 N322 64.5(3) . . ?
O3 Ho2 N322 79.8(4) . . ?
O21 Ho2 Ho3 171.4(3) . . ?
O2 Ho2 Ho3 98.9(3) . . ?
O22 Ho2 Ho3 101.44(19) . . ?
O321 Ho2 Ho3 42.06(19) . . ?
O123 Ho2 Ho3 41.50(18) . . ?
O32 Ho2 Ho3 41.4(2) . . ?
O3 Ho2 Ho3 109.3(3) . . ?
N322 Ho2 Ho3 105.9(3) . . ?
O21 Ho2 Ho1 114.0(3) . . ?
O2 Ho2 Ho1 108.5(2) . . ?
O22 Ho2 Ho1 41.34(19) . . ?
O321 Ho2 Ho1 41.08(19) . . ?
O123 Ho2 Ho1 41.80(19) . . ?
O32 Ho2 Ho1 101.5(2) . . ?
O3 Ho2 Ho1 103.5(3) . . ?
N322 Ho2 Ho1 166.0(3) . . ?
Ho3 Ho2 Ho1 60.10(3) . . ?
O4 Ho3 O31 78.0(3) . . ?
O4 Ho3 O5 147.4(3) . . ?
O31 Ho3 O5 76.3(3) . . ?
O4 Ho3 O32 88.1(3) . . ?
O31 Ho3 O32 72.2(3) . . ?
O5 Ho3 O32 102.5(3) . . ?
O4 Ho3 O123 134.8(3) . . ?
O31 Ho3 O123 130.7(3) . . ?
O5 Ho3 O123 77.7(3) . . ?
O32 Ho3 O123 73.7(3) . . ?
O4 Ho3 O12 102.7(3) . . ?
O31 Ho3 O12 144.1(3) . . ?
O5 Ho3 O12 87.0(3) . . ?
O32 Ho3 O12 143.4(3) . . ?
O123 Ho3 O12 74.1(3) . . ?
O4 Ho3 O321 75.3(3) . . ?
O31 Ho3 O321 137.9(3) . . ?
O5 Ho3 O321 137.1(3) . . ?
O32 Ho3 O321 75.0(3) . . ?
O123 Ho3 O321 60.2(3) . . ?
O12 Ho3 O321 74.2(3) . . ?
O4 Ho3 N122 77.9(3) . . ?
O31 Ho3 N122 80.9(3) . . ?
O5 Ho3 N122 78.6(3) . . ?
O32 Ho3 N122 151.8(3) . . ?
O123 Ho3 N122 132.8(3) . . ?
O12 Ho3 N122 64.5(3) . . ?
O321 Ho3 N122 123.4(3) . . ?
O4 Ho3 Ho2 98.7(2) . . ?
O31 Ho3 Ho2 113.8(3) . . ?
O5 Ho3 Ho2 109.8(2) . . ?
O32 Ho3 Ho2 41.7(2) . . ?
O123 Ho3 Ho2 41.6(2) . . ?
O12 Ho3 Ho2 101.71(19) . . ?
O321 Ho3 Ho2 41.51(19) . . ?
N122 Ho3 Ho2 164.1(2) . . ?
O4 Ho3 Ho1 106.8(2) . . ?
O31 Ho3 Ho1 172.5(2) . . ?
O5 Ho3 Ho1 101.0(2) . . ?
O32 Ho3 Ho1 101.9(2) . . ?
O123 Ho3 Ho1 41.87(19) . . ?
O12 Ho3 Ho1 41.48(19) . . ?
O321 Ho3 Ho1 41.25(19) . . ?
N122 Ho3 Ho1 105.5(2) . . ?
Ho2 Ho3 Ho1 60.24(3) . . ?
Ho1 O1 H1A 118(5) . . ?
Ho1 O1 H1B 118(5) . . ?
H1A O1 H1B 109.3(14) . . ?
Ho2 O2 H2A 116.6(13) . . ?
Ho2 O2 H2B 116.4(13) . . ?
H2A O2 H2B 109.4(14) . . ?
Ho2 O3 H3A 108.3(13) . . ?
Ho2 O3 H3B 108.2(13) . . ?
H3A O3 H3B 109.4(14) . . ?
Ho3 O4 H4A 125.0(12) . . ?
Ho3 O4 H4B 125.1(12) . . ?
H4A O4 H4B 109.5(14) . . ?
Ho3 O5 H5A 119(4) . . ?
Ho3 O5 H5B 119(4) . . ?
H5A O5 H5B 109.6(14) . . ?
C120 C10 C110 124.5(12) . . ?
C120 C10 H10 117.8 . . ?
C110 C10 H10 117.8 . . ?
C110 O11 Ho1 136.0(8) . . ?
C120 O12 Ho3 128.1(6) . . ?
C120 O12 Ho1 134.4(6) . . ?
Ho3 O12 Ho1 97.1(3) . . ?
O11 C110 C10 126.6(12) . . ?
O11 C110 C111 115.2(10) . . ?
C10 C110 C111 118.1(12) . . ?
N112 C111 C116 122.6(13) . . ?
N112 C111 C110 118.1(11) . . ?
C116 C111 C110 119.3(12) . . ?
C111 N112 C113 118.5(12) . . ?
N112 C113 C114 121.8(15) . . ?
N112 C113 H113 119.1 . . ?
C114 C113 H113 119.1 . . ?
C115 C114 C113 118.0(15) . . ?
C115 C114 H114 121.0 . . ?
C113 C114 H114 121.0 . . ?
C114 C115 C116 121.4(14) . . ?
C114 C115 H115 119.3 . . ?
C116 C115 H115 119.3 . . ?
C111 C116 C115 117.5(13) . . ?
C111 C116 H116 121.2 . . ?
C115 C116 H116 121.2 . . ?
C10 C120 O12 123.8(9) . . ?
C10 C120 C121 124.9(10) . . ?
O12 C120 C121 111.3(9) . . ?
N122 C121 C126 123.2(11) . . ?
N122 C121 C120 116.7(10) . . ?
C126 C121 C120 120.1(11) . . ?
C121 N122 C123 117.8(11) . . ?
C121 N122 Ho3 119.2(7) . . ?
C123 N122 Ho3 122.9(9) . . ?
Ho3 O123 Ho2 96.9(3) . . ?
Ho3 O123 Ho1 96.9(3) . . ?
Ho2 O123 Ho1 96.9(3) . . ?
Ho3 O123 H123 120.2 . . ?
Ho2 O123 H123 120.2 . . ?
Ho1 O123 H123 120.2 . . ?
N122 C123 C124 122.3(13) . . ?
N122 C123 H12A 118.8 . . ?
C124 C123 H12A 118.8 . . ?
C125 C124 C123 120.1(12) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 119.2(13) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
C121 C126 C125 117.3(13) . . ?
C121 C126 H126 121.4 . . ?
C125 C126 H126 121.4 . . ?
C220 C20 C210 124.8(12) . . ?
C220 C20 H20 117.6 . . ?
C210 C20 H20 117.6 . . ?
C210 O21 Ho2 138.9(11) . . ?
C220 O22 Ho2 134.9(7) . . ?
C220 O22 Ho1 127.0(7) . . ?
Ho2 O22 Ho1 98.1(3) . . ?
O21 C210 C20 123.3(14) . . ?
O21 C210 C211 116.6(15) . . ?
C20 C210 C211 120.1(13) . . ?
N212 C211 C216 121.2(16) . . ?
N212 C211 C210 118.4(15) . . ?
C216 C211 C210 120.4(17) . . ?
C213 N212 C211 116.5(17) . . ?
N212 C213 C214 124(2) . . ?
N212 C213 H213 118.2 . . ?
C214 C213 H213 118.2 . . ?
C215 C214 C213 118.7(18) . . ?
C215 C214 H214 120.6 . . ?
C213 C214 H214 120.6 . . ?
C214 C215 C216 119.8(17) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C215 C216 C211 120.1(18) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C20 C220 O22 124.2(11) . . ?
C20 C220 C221 124.0(10) . . ?
O22 C220 C221 111.8(9) . . ?
N222 C221 C226 121.6(14) . . ?
N222 C221 C220 117.1(10) . . ?
C226 C221 C220 121.2(12) . . ?
C221 N222 C223 117.5(10) . . ?
C221 N222 Ho1 119.1(8) . . ?
C223 N222 Ho1 122.9(8) . . ?
N222 C223 C224 123.8(14) . . ?
N222 C223 H223 118.1 . . ?
C224 C223 H223 118.1 . . ?
C223 C224 C225 118.3(14) . . ?
C223 C224 H224 120.8 . . ?
C225 C224 H224 120.8 . . ?
C226 C225 C224 119.7(12) . . ?
C226 C225 H225 120.2 . . ?
C224 C225 H225 120.2 . . ?
C225 C226 C221 118.9(14) . . ?
C225 C226 H226 120.6 . . ?
C221 C226 H226 120.6 . . ?
C320 C30 C310 123.4(13) . . ?
C320 C30 H30 118.3 . . ?
C310 C30 H30 118.3 . . ?
C310 O31 Ho3 135.6(9) . . ?
C320 O32 Ho3 134.1(7) . . ?
C320 O32 Ho2 128.0(8) . . ?
Ho3 O32 Ho2 96.9(3) . . ?
O31 C310 C30 125.2(13) . . ?
O31 C310 C31' 122.0(15) . . ?
C30 C310 C31' 112.8(14) . . ?
O31 C310 C311 113.9(15) . . ?
C30 C310 C311 120.2(14) . . ?
N312 C311 C316 123(2) . . ?
N312 C311 C310 118.6(19) . . ?
C316 C311 C310 119(2) . . ?
C311 N312 C313 118(3) . . ?
N312 C313 C314 123(4) . . ?
N312 C313 H313 118.3 . . ?
C314 C313 H313 118.3 . . ?
C315 C314 C313 118(4) . . ?
C315 C314 H314 121.1 . . ?
C313 C314 H314 121.1 . . ?
C314 C315 C316 119(3) . . ?
C314 C315 H315 120.3 . . ?
C316 C315 H315 120.3 . . ?
C311 C316 C315 119(3) . . ?
C311 C316 H316 120.5 . . ?
C315 C316 H316 120.5 . . ?
N32' C31' C36' 117(2) . . ?
N32' C31' C310 126(2) . . ?
C36' C31' C310 116(2) . . ?
C31' N32' C33' 123(3) . . ?
N32' C33' C34' 119(4) . . ?
N32' C33' H33' 120.7 . . ?
C34' C33' H33' 120.7 . . ?
C35' C34' C33' 122(4) . . ?
C35' C34' H34' 119.1 . . ?
C33' C34' H34' 119.1 . . ?
C34' C35' C36' 115(3) . . ?
C34' C35' H35' 122.3 . . ?
C36' C35' H35' 122.3 . . ?
C31' C36' C35' 123(3) . . ?
C31' C36' H36' 118.3 . . ?
C35' C36' H36' 118.3 . . ?
C30 C320 O32 124.5(12) . . ?
C30 C320 C321 124.1(11) . . ?
O32 C320 C321 110.9(10) . . ?
Ho2 O321 Ho1 97.9(3) . . ?
Ho2 O321 Ho3 96.4(3) . . ?
Ho1 O321 Ho3 97.0(3) . . ?
Ho2 O321 H321 120.1 . . ?
Ho1 O321 H321 120.1 . . ?
Ho3 O321 H321 120.1 . . ?
C326 C321 N322 122.0(13) . . ?
C326 C321 C320 121.1(13) . . ?
N322 C321 C320 116.7(11) . . ?
C323 N322 C321 116.5(13) . . ?
C323 N322 Ho2 125.0(11) . . ?
C321 N322 Ho2 117.9(9) . . ?
N322 C323 C324 125.6(16) . . ?
N322 C323 H323 117.2 . . ?
C324 C323 H323 117.2 . . ?
C325 C324 C323 118.5(16) . . ?
C325 C324 H324 120.8 . . ?
C323 C324 H324 120.8 . . ?
C324 C325 C326 117.1(16) . . ?
C324 C325 H325 121.4 . . ?
C326 C325 H325 121.4 . . ?
C321 C326 C325 120.3(16) . . ?
C321 C326 H326 119.9 . . ?
C325 C326 H326 119.9 . . ?
H01A O01W H01B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O11 C110 C10 15(2) . . . . ?
Ho1 O11 C110 C111 -163.3(8) . . . . ?
C120 C10 C110 O11 0(2) . . . . ?
C120 C10 C110 C111 177.6(11) . . . . ?
O11 C110 C111 N112 166.1(12) . . . . ?
C10 C110 C111 N112 -12.3(18) . . . . ?
O11 C110 C111 C116 -14.7(18) . . . . ?
C10 C110 C111 C116 167.0(12) . . . . ?
C116 C111 N112 C113 2(2) . . . . ?
C110 C111 N112 C113 -179.2(12) . . . . ?
C111 N112 C113 C114 1(2) . . . . ?
N112 C113 C114 C115 -3(2) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
N112 C111 C116 C115 -3(2) . . . . ?
C110 C111 C116 C115 178.0(12) . . . . ?
C114 C115 C116 C111 1(2) . . . . ?
C110 C10 C120 O12 -0.3(19) . . . . ?
C110 C10 C120 C121 179.6(11) . . . . ?
Ho3 O12 C120 C10 175.7(8) . . . . ?
Ho1 O12 C120 C10 -12.6(16) . . . . ?
Ho3 O12 C120 C121 -4.2(12) . . . . ?
Ho1 O12 C120 C121 167.5(7) . . . . ?
C10 C120 C121 N122 -177.3(11) . . . . ?
O12 C120 C121 N122 2.6(14) . . . . ?
C10 C120 C121 C126 4.3(18) . . . . ?
O12 C120 C121 C126 -175.8(11) . . . . ?
C126 C121 N122 C123 -0.5(18) . . . . ?
C120 C121 N122 C123 -178.9(10) . . . . ?
C126 C121 N122 Ho3 178.0(10) . . . . ?
C120 C121 N122 Ho3 -0.4(13) . . . . ?
C121 N122 C123 C124 1.6(19) . . . . ?
Ho3 N122 C123 C124 -176.8(10) . . . . ?
N122 C123 C124 C125 -1(2) . . . . ?
C123 C124 C125 C126 -2(2) . . . . ?
N122 C121 C126 C125 -2(2) . . . . ?
C120 C121 C126 C125 176.7(11) . . . . ?
C124 C125 C126 C121 3(2) . . . . ?
Ho2 O21 C210 C20 -8(3) . . . . ?
Ho2 O21 C210 C211 173.3(11) . . . . ?
C220 C20 C210 O21 -3(2) . . . . ?
C220 C20 C210 C211 175.9(14) . . . . ?
O21 C210 C211 N212 24(2) . . . . ?
C20 C210 C211 N212 -155.1(15) . . . . ?
O21 C210 C211 C216 -155.6(15) . . . . ?
C20 C210 C211 C216 25(2) . . . . ?
C216 C211 N212 C213 -2(3) . . . . ?
C210 C211 N212 C213 178.0(15) . . . . ?
C211 N212 C213 C214 2(3) . . . . ?
N212 C213 C214 C215 -1(3) . . . . ?
C213 C214 C215 C216 0(3) . . . . ?
C214 C215 C216 C211 0(3) . . . . ?
N212 C211 C216 C215 2(3) . . . . ?
C210 C211 C216 C215 -178.9(16) . . . . ?
C210 C20 C220 O22 4(2) . . . . ?
C210 C20 C220 C221 -173.5(13) . . . . ?
Ho2 O22 C220 C20 5.2(17) . . . . ?
Ho1 O22 C220 C20 -177.4(9) . . . . ?
Ho2 O22 C220 C221 -177.1(7) . . . . ?
Ho1 O22 C220 C221 0.3(12) . . . . ?
C20 C220 C221 N222 170.4(12) . . . . ?
O22 C220 C221 N222 -7.3(14) . . . . ?
C20 C220 C221 C226 -11.2(18) . . . . ?
O22 C220 C221 C226 171.1(11) . . . . ?
C226 C221 N222 C223 4.6(18) . . . . ?
C220 C221 N222 C223 -177.0(10) . . . . ?
C226 C221 N222 Ho1 -167.7(9) . . . . ?
C220 C221 N222 Ho1 10.7(14) . . . . ?
C221 N222 C223 C224 -4.9(19) . . . . ?
Ho1 N222 C223 C224 167.1(11) . . . . ?
N222 C223 C224 C225 3(2) . . . . ?
C223 C224 C225 C226 0(2) . . . . ?
C224 C225 C226 C221 0(2) . . . . ?
N222 C221 C226 C225 -2(2) . . . . ?
C220 C221 C226 C225 179.6(12) . . . . ?
Ho3 O31 C310 C30 19(2) . . . . ?
Ho3 O31 C310 C31' -160.5(10) . . . . ?
Ho3 O31 C310 C311 -171.1(8) . . . . ?
C320 C30 C310 O31 7(2) . . . . ?
C320 C30 C310 C31' -173.4(14) . . . . ?
C320 C30 C310 C311 -162.3(13) . . . . ?
O31 C310 C311 N312 -20.7(13) . . . . ?
C30 C310 C311 N312 150.1(15) . . . . ?
O31 C310 C311 C316 159.3(13) . . . . ?
C30 C310 C311 C316 -29.9(15) . . . . ?
C316 C311 N312 C313 0.0(2) . . . . ?
C310 C311 N312 C313 -179.99(14) . . . . ?
C311 N312 C313 C314 0.0(3) . . . . ?
N312 C313 C314 C315 0.0(4) . . . . ?
C313 C314 C315 C316 0.0(4) . . . . ?
N312 C311 C316 C315 0.0(3) . . . . ?
C310 C311 C316 C315 180.0(2) . . . . ?
C314 C315 C316 C311 0.0(4) . . . . ?
O31 C310 C31' N32' 143.8(15) . . . . ?
C30 C310 C31' N32' -35.4(13) . . . . ?
O31 C310 C31' C36' -36.1(15) . . . . ?
C30 C310 C31' C36' 144.6(13) . . . . ?
C36' C31' N32' C33' 0.0(2) . . . . ?
C310 C31' N32' C33' 179.99(17) . . . . ?
C31' N32' C33' C34' 0.0(3) . . . . ?
N32' C33' C34' C35' 0.0(5) . . . . ?
C33' C34' C35' C36' 0.0(5) . . . . ?
N32' C31' C36' C35' 0.1(4) . . . . ?
C310 C31' C36' C35' -180.0(2) . . . . ?
C34' C35' C36' C31' -0.1(5) . . . . ?
C310 C30 C320 O32 -15(2) . . . . ?
C310 C30 C320 C321 173.8(13) . . . . ?
Ho3 O32 C320 C30 -1.4(19) . . . . ?
Ho2 O32 C320 C30 -167.3(11) . . . . ?
Ho3 O32 C320 C321 170.7(7) . . . . ?
Ho2 O32 C320 C321 4.8(14) . . . . ?
C30 C320 C321 C326 -5(2) . . . . ?
O32 C320 C321 C326 -177.3(12) . . . . ?
C30 C320 C321 N322 179.5(13) . . . . ?
O32 C320 C321 N322 7.4(15) . . . . ?
C326 C321 N322 C323 -1(2) . . . . ?
C320 C321 N322 C323 173.8(12) . . . . ?
C326 C321 N322 Ho2 169.6(10) . . . . ?
C320 C321 N322 Ho2 -15.2(14) . . . . ?
C321 N322 C323 C324 3(2) . . . . ?
Ho2 N322 C323 C324 -167.6(13) . . . . ?
N322 C323 C324 C325 -1(3) . . . . ?
C323 C324 C325 C326 -2(3) . . . . ?
N322 C321 C326 C325 -1(2) . . . . ?
C320 C321 C326 C325 -176.3(13) . . . . ?
C324 C325 C326 C321 3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O05W 0.851(5) 1.93(4) 2.77(4) 176(10) . yes
O1 H1B Cl2 0.850(5) 2.40(5) 3.213(10) 160(13) 1_655 yes
O2 H2A Cl7^c 0.850(5) 2.06(6) 2.82(2) 148(11) . yes
O2 H2B Cl2 0.850(5) 2.20(5) 3.002(12) 157(12) . yes
O3 H3A Cl10 0.850(5) 1.84(3) 2.498(10) 133(3) . yes
O3 H3B Cl5^b 0.850(5) 2.10(4) 2.91(2) 159(9) . yes
O3 H3B Cl6^c 0.850(5) 2.88(5) 3.69(3) 160(10) . yes
O4 H4A O01W 0.850(5) 1.83(6) 2.593(15) 149(11) . yes
O4 H4B Cl2 0.850(5) 2.23(2) 3.063(10) 168(9) . yes
O5 H5A Cl3 0.850(5) 2.17(5) 2.953(14) 153(10) . yes
O5 H5B Cl4^a 0.850(5) 2.18(9) 2.90(3) 142(13) . yes
O5 H5B Cl6^c 0.850(5) 2.66(13) 3.12(3) 115(11) . yes
O5 H5B Cl8^b 0.850(5) 2.06(5) 2.87(2) 160(13) . yes
O123 H123 Cl4^a 1.00 2.40 3.29(3) 146.8 . yes
O123 H123 Cl5^b 1.00 2.37 3.319(16) 158.6 . yes
O123 H123 Cl6^c 1.00 2.19 3.17(2) 166.4 . yes
O123 H123 Cl8^b 1.00 2.63 3.39(2) 133.2 . yes
O321 H321 Cl2 1.00 2.36 3.285(9) 153.0 . yes
O01W H01A N112 0.85 1.97 2.819(19) 176.0 2_667 yes
O01W H01B Cl4^a 0.85 2.61 3.46(5) 177.5 1_455 yes
O01W H01B Cl8^b 0.85 2.00 2.85(3) 172.5 1_455 yes

_refine_diff_density_max         1.416
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.162

