# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1_Erdpa3_HNEt3
_database_code_depnum_ccdc_archive 'CCDC 2059291'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;University of Geneva
Switzerland
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H9 Er N3 O12, 2(C F3 O3 S), 5(C6 H16 N)'
_chemical_formula_sum            'C53 H89 Er F6 N8 O18 S2'
_chemical_formula_weight         1471.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C53 H89  Er1 F6 N8 O18 S2'
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'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.07717(9)
_cell_length_b                   23.7428(2)
_cell_length_c                   24.7043(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7083.87(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31087
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      70.5400
_cell_measurement_theta_min      2.5530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.2037
1 0 0 0.2181
0 1 0 0.0177
0 -1 0 0.0113
0 0 -1 0.0124
0 0 1 0.0130

_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0006 0.0007 -0.0003 -0.0771 0.0031 0.1017
1.0006 -0.0007 0.0003 0.0771 -0.0031 -0.1017
-0.0001 1.0007 -0.0015 -0.0508 -0.0132 -0.0381
0.0001 -1.0007 0.0015 0.0508 0.0132 0.0381
0.0002 -0.0012 -0.9998 0.0093 -0.0610 0.0089
-0.0002 0.0012 0.9998 -0.0093 0.0610 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.207
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -13.00   0.50    5.00    --  -52.43 125.00 120.00  110
  2  ω    -74.00 -17.00   0.50    5.00    --  -52.43 125.00 -90.00  114
  3  ω    -46.00 -13.00   0.50    5.00    --  -52.43 125.00  90.00   66
  4  ω    -52.00 -24.00   0.50    5.00    --  -52.43 125.00-150.00   56
  5  ω    -91.00 -25.00   0.50    5.00    --  -52.43 -15.00  60.00  132
  6  ω    -48.00 -19.00   0.50    5.00    --  -52.43 125.00 150.00   58
  7  ω    -87.00 -31.00   0.50    5.00    --  -52.43 161.00 -66.00  112
  8  ω     45.00  91.00   0.50    5.00    --   68.69-125.00 -90.00   92
  9  ω     36.00  93.00   0.50    5.00    --   68.69-125.00 120.00  114
 10  ω     43.00  92.00   0.50    5.00    --   68.69  15.00 -90.00   98
 11  ω     61.00  86.00   0.50    5.00    --   68.69  15.00   0.00   50
 12  ω     61.00  94.00   0.50    5.00    --   68.69-125.00   0.00   66
 13  ω     56.00  96.00   0.50    5.00    --   68.69  15.00  90.00   80
 14  ω     35.00  60.00   0.50    5.00    --   68.69-125.00 150.00   50
 15  ω     36.00  86.00   0.50    5.00    --   68.69-125.00-150.00  100
 16  ω     42.00 111.00   0.50    5.00    --   68.69  15.00 150.00  138
 17  ω     79.00 106.00   0.50    5.00    --   68.69-161.00 -96.00   54
 18  ω     35.00  73.00   0.50    5.00    --   68.69-125.00  90.00   76
 19  ω     60.00  99.00   0.50    5.00    --   68.69  15.00 -60.00   78
 20  ω     38.00  65.00   0.50    5.00    --   68.69-125.00-180.00   54
 21  ω     82.00 107.00   0.50    5.00    --   68.69  15.00-180.00   50
 22  ω     60.00  92.00   0.50    5.00    --   68.69-125.00  60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0770221000
_diffrn_orient_matrix_UB_12      -0.0508179000
_diffrn_orient_matrix_UB_13      -0.0091909000
_diffrn_orient_matrix_UB_21      -0.0031583000
_diffrn_orient_matrix_UB_22      -0.0131004000
_diffrn_orient_matrix_UB_23      0.0610609000
_diffrn_orient_matrix_UB_31      -0.1016124000
_diffrn_orient_matrix_UB_32      -0.0381418000
_diffrn_orient_matrix_UB_33      -0.0088323000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                12452
_reflns_number_total             13503
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
 The crystallization solution is a racemic. There seems to be some spontaneous 
 racemic resolution happening during
 crystallization. Another crystal was measured and contained 
 the other isomer but no further attempt to invertigate
 it was made.
;
_refine_ls_abs_structure_Flack   -0.007(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         13503
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          
;
Disordered triflate

One disordered triflate was refined using two components 
with the following restraints:

SADI S2A O19A S2B O19B S2A O21A S2B O21B S2B O20B S2A O20A
SADI S2A C53A S2B C53B
SADI F6B C53B F6A C53A F5A C53A F5B C53B F4A C53A F4B C53B
SADI 0.04 C53B O19B C53B O20B C53B O21B C53A O19A C53A O20A C53A O21A
SADI 0.04 S2B F4B S2B F5B S2B F6B S2A F4A S2A F5A S2A F6A
RIGU 0.002 0.002 S2B > C53B
RIGU 0.002 0.002 S2A > C53A
SIMU 0.04 0.08 1 S2A > C53B
EADP O21A O21B
EADP S2A S2B

Two disordred N(Et3)+ ions were refined using two components.
 The followin restraints/constraints were used :

DFIX 1.5 N6 C36B N6 C38B N6 C34B
DANG 2.51 N6 C35B
DFIX 1.52 C35B C34B
DANG 2.51 N6 C39B
DANG 2.51 N6 C37B
DFIX 1.52 C39B C38B
DFIX 1.52 C37B C36B
DFIX 1.52 C37A C36A
DFIX 1.5 N6 C36A
SIMU 0.04 0.08 1 N6 > C39B
RIGU C38A N6 C34A C36A C35A C37A C39A

DFIX 1.52 C47A C46A C47B C46B C51B C50B C50A C51A C49B C48B C49A C48A
DANG 2.51 N8A C51A
DANG 2.51 N8B C49B
DANG 2.51 N8B C47B
DANG 2.51 N8B C51B
DANG 2.51 N8A C47A
DFIX 1.5 N8B C46B N8A C46A N8A C48A N8B C48B N8A C50A N8B C50B
DFIX 2.49 C46A C50A
DANG 2.49 C50A C48A
DANG 2.49 C46B C48B
DANG 2.49 C48A C46A
DANG 2.51 N8A C49A
DANG 2.49 C48B C50B
EADP N8A N8B
DFIX 2.49 C50B C46B
RIGU N8A C46A C48A C50A C47A C49A C51A
SIMU 0.02 0.04 1 N8A C46A C48A C50A C47A C51A C48B N8B C46B C50B C47B C49B =
 C51B C49A

Finally, a remaining column of solvent
 molecules was remaining and no good modelling 
 of it could be done at our hands. 
 The squeeze/by pass procedure implemented in Olex2 was used. 
 Two voids of 253 A3 containing 64 electrons each were found. The solvent 
 is a mixed containing CH3CN, CH3CH2CH2CN, CH3OH and (CH3CH2)2O. No obvious choice
 from these molecules could be made.  R before squeezing :
R1 4.46 %
wR2 12.10%

;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.007(9)
 -0.007(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N6-C36B = N6-C38B = N6-C34B
 1.5 with sigma of 0.02
 C47A-C46A = C47B-C46B = C51B-C50B = C50A-C51A = C49B-C48B = C49A-C48A
 1.52 with sigma of 0.02
 C35B-C34B
 1.52 with sigma of 0.02
 N8B-C46B = N8A-C46A = N8A-C48A = N8B-C48B = N8A-C50A = N8B-C50B
 1.5 with sigma of 0.02
 C46A-C50A
 2.49 with sigma of 0.02
 C39B-C38B
 1.52 with sigma of 0.02
 C37B-C36B
 1.52 with sigma of 0.02
 C37A-C36A
 1.52 with sigma of 0.02
 C50B-C46B
 2.49 with sigma of 0.02
 N6-C36A
 1.5 with sigma of 0.02
 N8A-C51A
 2.51 with sigma of 0.04
 N8B-C49B
 2.51 with sigma of 0.04
 N8B-C47B
 2.51 with sigma of 0.04
 N6-C35B
 2.51 with sigma of 0.04
 N8B-C51B
 2.51 with sigma of 0.04
 N8A-C47A
 2.51 with sigma of 0.04
 N6-C39B
 2.51 with sigma of 0.04
 N6-C37B
 2.51 with sigma of 0.04
 C50A-C48A
 2.49 with sigma of 0.04
 C46B-C48B
 2.49 with sigma of 0.04
 C48A-C46A
 2.49 with sigma of 0.04
 N8A-C49A
 2.51 with sigma of 0.04
 C48B-C50B
 2.49 with sigma of 0.04
 S2A-O19A \\sim S2B-O19B \\sim S2A-O21A \\sim S2B-O21B \\sim S2B-O20B \\sim
S2A-O20A
 with sigma of 0.02
 S2A-C53A \\sim S2B-C53B
 with sigma of 0.02
 F6B-C53B \\sim F6A-C53A \\sim F5A-C53A \\sim F5B-C53B \\sim F4A-C53A \\sim
F4B-C53B
 with sigma of 0.02
 C53B-O19B \\sim C53B-O20B \\sim C53B-O21B \\sim C53A-O19A \\sim C53A-O20A
\\sim C53A-O21A
 with sigma of 0.04
 S2B-F4B \\sim S2B-F5B \\sim S2B-F6B \\sim S2A-F4A \\sim S2A-F5A \\sim S2A-F6A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N8A \\sim C46A \\sim C48A \\sim C50A \\sim C47A \\sim C51A \\sim C48B \\sim N8B
\\sim C46B \\sim C50B \\sim C47B \\sim C49B \\sim C51B \\sim C49A: within 1A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1A
N6 \\sim C34A \\sim C34B \\sim C35A \\sim C35B \\sim C36A \\sim C36B \\sim C37A
\\sim C37B \\sim C38A \\sim C38B \\sim C39A \\sim C39B: within 1A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1A
S2A \\sim F4A \\sim F5A \\sim F6A \\sim O19A \\sim O20A \\sim O21A \\sim C53A
\\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O19B \\sim O20B \\sim O21B \\sim
C53B: within 1A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1A
Uanis(N8A) = Uanis(N8B)
Uanis(O21A) = Uanis(O21B)
Uanis(S2A) = Uanis(S2B)
5. Rigid body (RIGU) restrains
 N8A, C46A, C48A, C50A, C47A, C49A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2B, F4B, F5B, F6B, O19B, O20B, O21B, C53B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S2A, F4A, F5A, F6A, O19A, O20A, O21A, C53A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38A, N6, C34A, C36A, C35A, C37A, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H6A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=1-FVAR(1)
 Sof(H6B)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=FVAR(1)
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O19A)=Sof(O20A)=Sof(O21A)=Sof(C53A)=1-
 FVAR(2)
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O19B)=Sof(O20B)=Sof(O21B)=Sof(C53B)=
 FVAR(2)
 Sof(N8B)=Sof(H8B)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C47B)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=1-FVAR(3)
 Sof(N8A)=Sof(H8A)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 N4(H4A), N5(H5A), N6(H6A), N6(H6B), N7(H7), N8A(H8A), N8B(H8B)
7.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,
 H30B), C32(H32A,H32B), C34A(H34A,H34B), C34B(H34C,H34D), C36A(H36A,H36B),
 C36B(H36C,H36D), C38A(H38A,H38B), C38B(H38C,H38D), C40(H40A,H40B), C43(H43A,
 H43B), C44(H44A,H44B), C46A(H46A,H46B), C48A(H48A,H48B), C50A(H50A,H50B),
 C46B(H46C,H46D), C48B(H48C,H48D), C50B(H50C,H50D)
7.c Me refined with riding coordinates:
 C35B(H35D,H35E,H35F), C37B(H37D,H37E,H37F), C39B(H39D,H39E,H39F), C51A(H51A,
 H51B,H51C), C47B(H47D,H47E,H47F), C49B(H49D,H49E,H49F), C51B(H51D,H51E,H51F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19)
7.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35A(H35A,H35B,H35C),
 C37A(H37A,H37B,H37C), C39A(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C45(H45A,H45B,H45C), C47A(H47A,H47B,H47C), C49A(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.44359(2) 0.71713(2) 0.68735(2) 0.03022(8) Uani 1 1 d . . . . .
O1 O 0.4851(3) 0.64312(15) 0.74991(14) 0.0393(8) Uani 1 1 d . . . . .
O2 O 0.3776(3) 0.71366(16) 0.59883(13) 0.0374(7) Uani 1 1 d . . . . .
O3 O 0.5031(3) 0.80611(14) 0.65555(14) 0.0347(7) Uani 1 1 d . . . . .
O4 O 0.2621(3) 0.68695(16) 0.71301(15) 0.0396(8) Uani 1 1 d . . . . .
O5 O 0.4288(3) 0.76456(15) 0.77228(14) 0.0387(8) Uani 1 1 d . . . . .
O6 O 0.6074(3) 0.68966(15) 0.63916(13) 0.0341(7) Uani 1 1 d . . . . .
O7 O 0.4876(4) 0.55224(19) 0.77251(18) 0.0608(12) Uani 1 1 d . . . . .
O8 O 0.3233(4) 0.66636(19) 0.52493(17) 0.0608(12) Uani 1 1 d . . . . .
O9 O 0.4700(3) 0.89392(16) 0.62554(16) 0.0440(9) Uani 1 1 d . . . . .
O10 O 0.0805(3) 0.70184(16) 0.72312(18) 0.0499(10) Uani 1 1 d . . . . .
O11 O 0.5022(4) 0.7976(2) 0.84849(17) 0.0623(13) Uani 1 1 d . . . . .
O12 O 0.7919(3) 0.68129(17) 0.63105(15) 0.0435(9) Uani 1 1 d . . . . .
N1 N 0.4181(3) 0.62174(18) 0.65196(17) 0.0340(9) Uani 1 1 d . . . . .
N2 N 0.2970(3) 0.78996(17) 0.68118(16) 0.0336(8) Uani 1 1 d . . . . .
N3 N 0.6221(3) 0.73766(17) 0.73271(16) 0.0310(8) Uani 1 1 d . . . . .
C1 C 0.4739(5) 0.5914(2) 0.7398(2) 0.0417(13) Uani 1 1 d . . . . .
C2 C 0.4404(4) 0.5770(2) 0.6829(2) 0.0388(10) Uani 1 1 d . . . . .
C3 C 0.4321(6) 0.5222(2) 0.6631(3) 0.0526(14) Uani 1 1 d . . . . .
H3 H 0.445421 0.490804 0.685957 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4036(7) 0.5146(3) 0.6087(3) 0.0668(19) Uani 1 1 d . . . . .
H4 H 0.400268 0.477831 0.593560 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3806(6) 0.5608(3) 0.5779(3) 0.0542(15) Uani 1 1 d . . . . .
H5 H 0.360139 0.556448 0.540961 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3871(5) 0.6147(2) 0.6006(2) 0.0413(12) Uani 1 1 d . . . . .
C7 C 0.3602(5) 0.6689(2) 0.5712(2) 0.0414(12) Uani 1 1 d . . . . .
C8 C 0.4403(5) 0.8479(2) 0.64645(19) 0.0352(10) Uani 1 1 d . . . . .
C10 C 0.2413(5) 0.8841(2) 0.6607(3) 0.0438(13) Uani 1 1 d . . . . .
H10 H 0.259486 0.920319 0.646899 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1363(5) 0.8725(3) 0.6786(3) 0.0475(14) Uani 1 1 d . . . . .
H11 H 0.081670 0.901243 0.678988 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1101(4) 0.8186(2) 0.6962(2) 0.0427(12) Uani 1 1 d . . . . .
H12 H 0.037222 0.809494 0.707828 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1938(4) 0.7782(2) 0.69640(19) 0.0348(10) Uani 1 1 d . . . . .
C14 C 0.1781(4) 0.7169(3) 0.7126(2) 0.0381(10) Uani 1 1 d . . . . .
C15 C 0.5098(4) 0.7767(3) 0.80193(19) 0.0397(12) Uani 1 1 d . . . . .
C16 C 0.6234(4) 0.7643(2) 0.7807(2) 0.0360(11) Uani 1 1 d . . . . .
C17 C 0.7217(4) 0.7782(3) 0.8066(2) 0.0451(12) Uani 1 1 d . . . . .
H17 H 0.720685 0.797465 0.840285 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8206(5) 0.7637(2) 0.7826(2) 0.0446(13) Uani 1 1 d . . . . .
H18 H 0.888690 0.772899 0.799753 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8205(4) 0.7359(2) 0.7337(2) 0.0384(12) Uani 1 1 d . . . . .
H19 H 0.887928 0.725118 0.716877 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7178(4) 0.7238(2) 0.70942(19) 0.0309(10) Uani 1 1 d . . . . .
C21 C 0.7058(4) 0.6957(2) 0.6559(2) 0.0331(10) Uani 1 1 d . . . . .
C53 C 0.3214(4) 0.8411(2) 0.6632(2) 0.0345(10) Uani 1 1 d . . . . .
S1 S 0.03752(15) 1.00192(8) 0.58554(8) 0.0654(4) Uani 1 1 d . . . . .
F1 F 0.0065(8) 1.1096(3) 0.5959(4) 0.184(4) Uani 1 1 d . . . . .
F2 F -0.1359(6) 1.0649(3) 0.5740(4) 0.140(3) Uani 1 1 d . . . . .
F3 F -0.0108(10) 1.0798(5) 0.5165(4) 0.206(5) Uani 1 1 d . . . . .
O16 O 0.0028(8) 0.9941(3) 0.6390(3) 0.130(3) Uani 1 1 d . . . . .
O17 O 0.1490(5) 1.0099(4) 0.5731(5) 0.160(4) Uani 1 1 d . . . . .
O18 O -0.0141(5) 0.9626(3) 0.5498(3) 0.102(2) Uani 1 1 d . . . . .
C52 C -0.0318(11) 1.0652(4) 0.5669(5) 0.102(3) Uani 1 1 d . . . . .
S2A S 0.9374(10) 0.9013(7) 0.8620(5) 0.0710(12) Uani 0.62(2) 1 d D U P A 2
F4A F 0.8490(18) 0.9775(5) 0.9209(10) 0.185(8) Uani 0.62(2) 1 d D U P A 2
F5A F 0.7462(9) 0.8925(6) 0.9063(7) 0.118(5) Uani 0.62(2) 1 d D U P A 2
F6A F 0.8834(18) 0.9019(7) 0.9636(5) 0.141(6) Uani 0.62(2) 1 d D U P A 2
O19A O 1.0233(16) 0.9401(10) 0.8786(12) 0.129(8) Uani 0.62(2) 1 d D U P A 2
O20A O 0.8810(16) 0.9158(7) 0.8132(6) 0.112(5) Uani 0.62(2) 1 d D U P A 2
O21A O 0.954(4) 0.8421(8) 0.8704(12) 0.079(4) Uani 0.62(2) 1 d D U P A 2
C53A C 0.8449(13) 0.9193(6) 0.9133(7) 0.094(4) Uani 0.62(2) 1 d D U P A 2
S2B S 0.9271(17) 0.9062(12) 0.8597(8) 0.0710(12) Uani 0.38(2) 1 d D U P A 1
F4B F 0.8156(19) 0.9616(14) 0.9334(15) 0.161(10) Uani 0.38(2) 1 d D U P A 1
F5B F 0.789(3) 0.8930(14) 0.9390(14) 0.173(11) Uani 0.38(2) 1 d D U P A 1
F6B F 0.970(3) 0.8963(15) 0.9610(8) 0.197(13) Uani 0.38(2) 1 d D . P A 1
O19B O 1.0271(16) 0.9400(10) 0.8584(15) 0.082(7) Uani 0.38(2) 1 d D U P A 1
O20B O 0.826(2) 0.9211(13) 0.8333(12) 0.114(8) Uani 0.38(2) 1 d D U P A 1
O21B O 0.962(6) 0.8481(14) 0.860(2) 0.079(4) Uani 0.38(2) 1 d D U P A 1
C53B C 0.890(2) 0.9178(13) 0.9266(10) 0.115(7) Uani 0.38(2) 1 d D U P A 1
N4 N 0.6993(4) 0.88840(19) 0.6304(2) 0.0424(10) Uani 1 1 d . . . . .
H4A H 0.616601 0.886513 0.629390 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7400(5) 0.8369(3) 0.6016(2) 0.0449(13) Uani 1 1 d . . . . .
H22A H 0.715157 0.838298 0.563466 0.054 Uiso 1 1 calc R U . . .
H22B H 0.706299 0.803168 0.618534 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8646(5) 0.8309(3) 0.6029(3) 0.0528(15) Uani 1 1 d . . . . .
H23A H 0.886163 0.796449 0.583721 0.079 Uiso 1 1 calc R U . . .
H23B H 0.889755 0.828758 0.640546 0.079 Uiso 1 1 calc R U . . .
H23C H 0.898560 0.863538 0.585224 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7301(5) 0.9422(3) 0.6043(3) 0.0568(17) Uani 1 1 d . . . . .
H24A H 0.811837 0.945365 0.603009 0.068 Uiso 1 1 calc R U . . .
H24B H 0.701587 0.973937 0.626271 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6844(7) 0.9466(3) 0.5476(3) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.723608 0.920170 0.523878 0.109 Uiso 1 1 calc R U . . .
H25B H 0.694733 0.985093 0.534071 0.109 Uiso 1 1 calc R U . . .
H25C H 0.605322 0.937467 0.547881 0.109 Uiso 1 1 calc R U . . .
C26 C 0.7312(5) 0.8870(3) 0.6895(3) 0.0536(14) Uani 1 1 d . . . . .
H26A H 0.734985 0.847230 0.701538 0.064 Uiso 1 1 calc R U . . .
H26B H 0.806000 0.903471 0.693638 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6523(6) 0.9182(3) 0.7254(3) 0.0640(18) Uani 1 1 d . . . . .
H27A H 0.651039 0.958035 0.715024 0.096 Uiso 1 1 calc R U . . .
H27B H 0.676309 0.914756 0.763124 0.096 Uiso 1 1 calc R U . . .
H27C H 0.577893 0.902231 0.721451 0.096 Uiso 1 1 calc R U . . .
N5 N 0.2347(4) 0.8414(2) 0.47381(19) 0.0428(11) Uani 1 1 d . . . . .
H5A H 0.256076 0.836424 0.435002 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1528(6) 0.8885(3) 0.4753(3) 0.0639(18) Uani 1 1 d . . . . .
H28A H 0.147172 0.902940 0.512787 0.077 Uiso 1 1 calc R U . . .
H28B H 0.079113 0.873983 0.464687 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1842(8) 0.9368(3) 0.4378(4) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.253840 0.953650 0.450165 0.117 Uiso 1 1 calc R U . . .
H29B H 0.125600 0.965302 0.438306 0.117 Uiso 1 1 calc R U . . .
H29C H 0.193472 0.922433 0.400918 0.117 Uiso 1 1 calc R U . . .
C30 C 0.3382(5) 0.8566(3) 0.5035(2) 0.0497(14) Uani 1 1 d . . . . .
H30A H 0.320583 0.861898 0.542325 0.060 Uiso 1 1 calc R U . . .
H30B H 0.366782 0.892740 0.489339 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4268(5) 0.8122(3) 0.4981(3) 0.0566(16) Uani 1 1 d . . . . .
H31A H 0.494999 0.825426 0.515373 0.085 Uiso 1 1 calc R U . . .
H31B H 0.440806 0.804795 0.459684 0.085 Uiso 1 1 calc R U . . .
H31C H 0.402050 0.777388 0.515752 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1836(5) 0.7871(3) 0.4914(2) 0.0485(13) Uani 1 1 d . . . . .
H32A H 0.237685 0.756320 0.485649 0.058 Uiso 1 1 calc R U . . .
H32B H 0.118434 0.779234 0.468244 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1475(5) 0.7865(3) 0.5498(2) 0.0569(15) Uani 1 1 d . . . . .
H33A H 0.212666 0.789637 0.573246 0.085 Uiso 1 1 calc R U . . .
H33B H 0.108596 0.751231 0.557577 0.085 Uiso 1 1 calc R U . . .
H33C H 0.097806 0.818402 0.556538 0.085 Uiso 1 1 calc R U . . .
N6 N 0.0391(4) 0.5902(2) 0.7080(2) 0.0545(13) Uani 1 1 d D . . . .
H6A H 0.061643 0.630260 0.714068 0.065 Uiso 0.728(12) 1 calc R U P B 1
H6B H 0.065399 0.629229 0.716267 0.065 Uiso 0.272(12) 1 calc R U P B 2
C34A C -0.0587(8) 0.5802(4) 0.7434(4) 0.058(2) Uani 0.728(12) 1 d . U P B 1
H34A H -0.117310 0.607560 0.733690 0.069 Uiso 0.728(12) 1 calc R U P B 1
H34B H -0.037162 0.587443 0.781405 0.069 Uiso 0.728(12) 1 calc R U P B 1
C34B C -0.0852(17) 0.5930(13) 0.7103(14) 0.072(8) Uiso 0.272(12) 1 d D U P B 2
H34C H -0.106684 0.610563 0.745083 0.086 Uiso 0.272(12) 1 calc R U P B 2
H34D H -0.110994 0.618151 0.680958 0.086 Uiso 0.272(12) 1 calc R U P B 2
C35A C -0.1058(11) 0.5211(5) 0.7393(5) 0.082(4) Uani 0.728(12) 1 d . . P B 1
H35A H -0.118812 0.511792 0.701167 0.123 Uiso 0.728(12) 1 calc R U P B 1
H35B H -0.175895 0.519240 0.759188 0.123 Uiso 0.728(12) 1 calc R U P B 1
H35C H -0.053170 0.494224 0.754847 0.123 Uiso 0.728(12) 1 calc R U P B 1
C35B C -0.145(4) 0.5384(17) 0.705(2) 0.137(19) Uiso 0.272(12) 1 d D . P B 2
H35D H -0.225031 0.545089 0.707316 0.206 Uiso 0.272(12) 1 calc R U P B 2
H35E H -0.126941 0.520908 0.670481 0.206 Uiso 0.272(12) 1 calc R U P B 2
H35F H -0.122617 0.513295 0.734811 0.206 Uiso 0.272(12) 1 calc R U P B 2
C36A C 0.0023(7) 0.5862(4) 0.6482(4) 0.057(2) Uani 0.728(12) 1 d D . P B 1
H36A H -0.009219 0.546253 0.638229 0.068 Uiso 0.728(12) 1 calc R U P B 1
H36B H -0.068727 0.606394 0.643258 0.068 Uiso 0.728(12) 1 calc R U P B 1
C36B C 0.098(2) 0.5733(11) 0.6588(8) 0.059(7) Uiso 0.272(12) 1 d D . P B 2
H36C H 0.086204 0.532609 0.652297 0.070 Uiso 0.272(12) 1 calc R U P B 2
H36D H 0.178347 0.579688 0.663688 0.070 Uiso 0.272(12) 1 calc R U P B 2
C37A C 0.0897(13) 0.6119(7) 0.6117(5) 0.071(4) Uani 0.728(12) 1 d D U P B 1
H37A H 0.066727 0.608089 0.573801 0.107 Uiso 0.728(12) 1 calc R U P B 1
H37B H 0.160277 0.592328 0.617107 0.107 Uiso 0.728(12) 1 calc R U P B 1
H37C H 0.098606 0.651880 0.620515 0.107 Uiso 0.728(12) 1 calc R U P B 1
C37B C 0.058(4) 0.606(2) 0.6102(14) 0.080(16) Uiso 0.272(12) 1 d D U P B 2
H37D H 0.098105 0.594445 0.577856 0.120 Uiso 0.272(12) 1 calc R U P B 2
H37E H -0.021760 0.599729 0.605000 0.120 Uiso 0.272(12) 1 calc R U P B 2
H37F H 0.070276 0.646753 0.616378 0.120 Uiso 0.272(12) 1 calc R U P B 2
C38A C 0.1379(8) 0.5555(4) 0.7200(5) 0.062(3) Uani 0.728(12) 1 d . . P B 1
H38A H 0.118769 0.515463 0.713990 0.074 Uiso 0.728(12) 1 calc R U P B 1
H38B H 0.196934 0.565510 0.693934 0.074 Uiso 0.728(12) 1 calc R U P B 1
C38B C 0.074(4) 0.5547(16) 0.7556(15) 0.119(15) Uiso 0.272(12) 1 d D . P B 2
H38C H 0.013863 0.554014 0.782630 0.142 Uiso 0.272(12) 1 calc R U P B 2
H38D H 0.086649 0.515517 0.743176 0.142 Uiso 0.272(12) 1 calc R U P B 2
C39A C 0.1814(13) 0.5612(8) 0.7736(8) 0.068(4) Uani 0.728(12) 1 d . U P B 1
H39A H 0.173584 0.600327 0.785542 0.102 Uiso 0.728(12) 1 calc R U P B 1
H39B H 0.259858 0.550685 0.773657 0.102 Uiso 0.728(12) 1 calc R U P B 1
H39C H 0.140493 0.536405 0.798209 0.102 Uiso 0.728(12) 1 calc R U P B 1
C39B C 0.179(5) 0.576(3) 0.782(3) 0.10(2) Uiso 0.272(12) 1 d D U P B 2
H39D H 0.197373 0.551173 0.812980 0.143 Uiso 0.272(12) 1 calc R U P B 2
H39E H 0.239381 0.575701 0.756244 0.143 Uiso 0.272(12) 1 calc R U P B 2
H39F H 0.166554 0.614220 0.795720 0.143 Uiso 0.272(12) 1 calc R U P B 2
N7 N 0.3008(5) 0.8406(3) 0.8702(2) 0.0675(17) Uani 1 1 d . . . . .
H7 H 0.366986 0.819075 0.857351 0.081 Uiso 1 1 calc R U . . .
C40 C 0.2164(7) 0.7960(4) 0.8877(4) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.249293 0.772949 0.916959 0.105 Uiso 1 1 calc R U . . .
H40B H 0.150553 0.815270 0.902733 0.105 Uiso 1 1 calc R U . . .
C41 C 0.1809(7) 0.7586(4) 0.8437(3) 0.076(2) Uani 1 1 d . . . . .
H41A H 0.133644 0.779507 0.818540 0.115 Uiso 1 1 calc R U . . .
H41B H 0.139294 0.726848 0.858882 0.115 Uiso 1 1 calc R U . . .
H41C H 0.246101 0.744390 0.824447 0.115 Uiso 1 1 calc R U . . .
C42 C 0.3459(7) 0.9172(4) 0.8051(5) 0.092(3) Uani 1 1 d . . . . .
H42A H 0.314561 0.938477 0.774789 0.139 Uiso 1 1 calc R U . . .
H42B H 0.414303 0.898583 0.793464 0.139 Uiso 1 1 calc R U . . .
H42C H 0.362368 0.943002 0.835049 0.139 Uiso 1 1 calc R U . . .
C43 C 0.2638(6) 0.8735(4) 0.8237(3) 0.074(2) Uani 1 1 d . . . . .
H43A H 0.193529 0.892572 0.833246 0.089 Uiso 1 1 calc R U . . .
H43B H 0.248302 0.847534 0.793312 0.089 Uiso 1 1 calc R U . . .
C44 C 0.3384(8) 0.8719(5) 0.9201(4) 0.095(3) Uani 1 1 d . . . . .
H44A H 0.366976 0.844210 0.946612 0.114 Uiso 1 1 calc R U . . .
H44B H 0.400612 0.896940 0.909976 0.114 Uiso 1 1 calc R U . . .
C45 C 0.2533(9) 0.9055(6) 0.9460(5) 0.140(6) Uani 1 1 d . . . . .
H45A H 0.235064 0.937785 0.923027 0.210 Uiso 1 1 calc R U . . .
H45B H 0.280331 0.918872 0.981132 0.210 Uiso 1 1 calc R U . . .
H45C H 0.186900 0.882393 0.951451 0.210 Uiso 1 1 calc R U . . .
N8A N 0.5380(8) 0.5848(4) 0.8727(6) 0.0557(19) Uani 0.770(13) 1 d D U P C 2
H8A H 0.517448 0.581563 0.833617 0.067 Uiso 0.770(13) 1 calc R U P C 2
C46A C 0.6206(9) 0.6296(4) 0.8749(5) 0.077(3) Uani 0.770(13) 1 d D . P C 2
H46A H 0.648456 0.633037 0.912407 0.092 Uiso 0.770(13) 1 calc R U P C 2
H46B H 0.585220 0.665728 0.864935 0.092 Uiso 0.770(13) 1 calc R U P C 2
C47A C 0.7190(9) 0.6186(5) 0.8365(5) 0.080(4) Uani 0.770(13) 1 d D U P C 2
H47A H 0.691173 0.609504 0.800298 0.120 Uiso 0.770(13) 1 calc R U P C 2
H47B H 0.762824 0.586879 0.850264 0.120 Uiso 0.770(13) 1 calc R U P C 2
H47C H 0.765657 0.652280 0.834654 0.120 Uiso 0.770(13) 1 calc R U P C 2
C48A C 0.5792(11) 0.5276(4) 0.8884(5) 0.062(3) Uani 0.770(13) 1 d D U P C 2
H48A H 0.650929 0.520470 0.870172 0.075 Uiso 0.770(13) 1 calc R U P C 2
H48B H 0.525922 0.498800 0.875709 0.075 Uiso 0.770(13) 1 calc R U P C 2
C49A C 0.5947(16) 0.5218(8) 0.9508(6) 0.082(4) Uani 0.770(13) 1 d D U P C 2
H49A H 0.612794 0.482656 0.959780 0.123 Uiso 0.770(13) 1 calc R U P C 2
H49B H 0.526014 0.532641 0.969204 0.123 Uiso 0.770(13) 1 calc R U P C 2
H49C H 0.655033 0.546467 0.962757 0.123 Uiso 0.770(13) 1 calc R U P C 2
C50A C 0.4314(9) 0.6007(4) 0.9015(4) 0.076(3) Uani 0.770(13) 1 d D U P C 2
H50A H 0.380520 0.568018 0.900850 0.091 Uiso 0.770(13) 1 calc R U P C 2
H50B H 0.448400 0.609165 0.939893 0.091 Uiso 0.770(13) 1 calc R U P C 2
C51A C 0.3745(8) 0.6500(5) 0.8772(5) 0.072(3) Uani 0.770(13) 1 d D U P C 2
H51A H 0.306695 0.658053 0.897532 0.108 Uiso 0.770(13) 1 calc R U P C 2
H51B H 0.423652 0.682811 0.878530 0.108 Uiso 0.770(13) 1 calc R U P C 2
H51C H 0.355715 0.641629 0.839455 0.108 Uiso 0.770(13) 1 calc R U P C 2
N8B N 0.564(3) 0.5872(15) 0.869(2) 0.0557(19) Uani 0.230(13) 1 d D U P C 1
H8B H 0.543554 0.583095 0.829677 0.067 Uiso 0.230(13) 1 calc R U P C 1
C46B C 0.687(2) 0.5935(16) 0.8726(17) 0.090(13) Uiso 0.230(13) 1 d D . P C 1
H46C H 0.709149 0.595460 0.911178 0.108 Uiso 0.230(13) 1 calc R U P C 1
H46D H 0.723316 0.559895 0.856542 0.108 Uiso 0.230(13) 1 calc R U P C 1
C47B C 0.727(5) 0.645(2) 0.844(3) 0.119(19) Uiso 0.230(13) 1 d D U P C 1
H47D H 0.807962 0.647911 0.847316 0.178 Uiso 0.230(13) 1 calc R U P C 1
H47E H 0.707077 0.643018 0.805580 0.178 Uiso 0.230(13) 1 calc R U P C 1
H47F H 0.692919 0.678562 0.860183 0.178 Uiso 0.230(13) 1 calc R U P C 1
C48B C 0.543(4) 0.5318(16) 0.897(2) 0.077(12) Uiso 0.230(13) 1 d D U P C 1
H48C H 0.557755 0.500069 0.871891 0.092 Uiso 0.230(13) 1 calc R U P C 1
H48D H 0.465517 0.529564 0.909210 0.092 Uiso 0.230(13) 1 calc R U P C 1
C49B C 0.622(7) 0.529(4) 0.946(3) 0.11(2) Uiso 0.230(13) 1 d D U P C 1
H49D H 0.610676 0.492917 0.965041 0.168 Uiso 0.230(13) 1 calc R U P C 1
H49E H 0.699116 0.530684 0.933267 0.168 Uiso 0.230(13) 1 calc R U P C 1
H49F H 0.607240 0.560063 0.970439 0.168 Uiso 0.230(13) 1 calc R U P C 1
C50B C 0.501(2) 0.6358(14) 0.8919(16) 0.077(11) Uiso 0.230(13) 1 d D . P C 1
H50C H 0.512316 0.669430 0.868853 0.092 Uiso 0.230(13) 1 calc R U P C 1
H50D H 0.529998 0.644533 0.928441 0.092 Uiso 0.230(13) 1 calc R U P C 1
C51B C 0.377(3) 0.624(2) 0.896(2) 0.101(14) Uiso 0.230(13) 1 d D U P C 1
H51D H 0.338461 0.656303 0.911341 0.151 Uiso 0.230(13) 1 calc R U P C 1
H51E H 0.346967 0.615657 0.859833 0.151 Uiso 0.230(13) 1 calc R U P C 1
H51F H 0.364646 0.590764 0.919409 0.151 Uiso 0.230(13) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.393(3) . ?
Er1 O2 2.329(3) . ?
Er1 O3 2.366(3) . ?
Er1 O4 2.392(3) . ?
Er1 O5 2.388(3) . ?
Er1 O6 2.399(3) . ?
Er1 N1 2.447(4) . ?
Er1 N2 2.480(4) . ?
Er1 N3 2.478(4) . ?
O1 C1 1.259(7) . ?
O2 C7 1.280(7) . ?
O3 C8 1.268(6) . ?
O4 C14 1.240(6) . ?
O5 C15 1.256(6) . ?
O6 C21 1.267(6) . ?
O7 C1 1.244(6) . ?
O8 C7 1.229(7) . ?
O9 C8 1.261(6) . ?
O10 C14 1.258(6) . ?
O11 C15 1.256(6) . ?
O12 C21 1.255(6) . ?
N1 C2 1.336(6) . ?
N1 C6 1.333(7) . ?
N2 C13 1.331(6) . ?
N2 C53 1.327(6) . ?
N3 C16 1.344(6) . ?
N3 C20 1.332(6) . ?
C1 C2 1.502(8) . ?
C2 C3 1.393(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(8) . ?
C6 C7 1.513(8) . ?
C8 C53 1.504(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(8) . ?
C10 C53 1.408(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(7) . ?
C13 C14 1.520(8) . ?
C15 C16 1.498(7) . ?
C16 C17 1.388(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(7) . ?
C20 C21 1.489(7) . ?
S1 O16 1.397(7) . ?
S1 O17 1.393(7) . ?
S1 O18 1.429(6) . ?
S1 C52 1.780(11) . ?
F1 C52 1.354(12) . ?
F2 C52 1.270(13) . ?
F3 C52 1.317(13) . ?
S2A O19A 1.448(14) . ?
S2A O20A 1.426(13) . ?
S2A O21A 1.436(12) . ?
S2A C53A 1.744(17) . ?
F4A C53A 1.394(15) . ?
F5A C53A 1.362(14) . ?
F6A C53A 1.390(15) . ?
S2B O19B 1.451(17) . ?
S2B O20B 1.434(17) . ?
S2B O21B 1.442(17) . ?
S2B C53B 1.73(2) . ?
F4B F5B 1.67(5) . ?
F4B C53B 1.383(19) . ?
F5B C53B 1.39(2) . ?
F6B C53B 1.387(18) . ?
N4 H4A 1.0000 . ?
N4 C22 1.499(7) . ?
N4 C24 1.480(7) . ?
N4 C26 1.510(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.498(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N5 H5A 1.0000 . ?
N5 C28 1.494(8) . ?
N5 C30 1.493(7) . ?
N5 C32 1.495(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.507(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N6 H6A 1.0000 . ?
N6 H6B 1.0000 . ?
N6 C34A 1.488(11) . ?
N6 C34B 1.50(2) . ?
N6 C36A 1.547(10) . ?
N6 C36B 1.464(19) . ?
N6 C38A 1.480(10) . ?
N6 C38B 1.51(2) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.517(13) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.49(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.516(15) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.52(3) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.429(19) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.51(3) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
N7 H7 1.0000 . ?
N7 C40 1.531(11) . ?
N7 C43 1.458(10) . ?
N7 C44 1.510(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.468(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.508(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.451(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N8A H8A 1.0000 . ?
N8A C46A 1.458(14) . ?
N8A C48A 1.498(12) . ?
N8A C50A 1.519(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.542(14) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.561(15) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.484(13) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
N8B H8B 1.0000 . ?
N8B C46B 1.50(3) . ?
N8B C48B 1.51(3) . ?
N8B C50B 1.50(3) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.50(3) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.54(3) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.53(3) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O6 87.04(12) . . ?
O1 Er1 N1 65.01(13) . . ?
O1 Er1 N2 134.52(13) . . ?
O1 Er1 N3 70.75(13) . . ?
O2 Er1 O1 130.70(13) . . ?
O2 Er1 O3 79.85(12) . . ?
O2 Er1 O4 85.68(12) . . ?
O2 Er1 O5 144.69(12) . . ?
O2 Er1 O6 78.85(12) . . ?
O2 Er1 N1 65.72(13) . . ?
O2 Er1 N2 73.89(13) . . ?
O2 Er1 N3 136.83(12) . . ?
O3 Er1 O1 143.77(12) . . ?
O3 Er1 O4 129.35(12) . . ?
O3 Er1 O5 83.88(12) . . ?
O3 Er1 O6 80.06(12) . . ?
O3 Er1 N1 138.25(13) . . ?
O3 Er1 N2 64.78(12) . . ?
O3 Er1 N3 73.16(13) . . ?
O4 Er1 O1 78.50(12) . . ?
O4 Er1 O6 143.69(13) . . ?
O4 Er1 N1 72.66(13) . . ?
O4 Er1 N2 64.58(12) . . ?
O4 Er1 N3 137.42(13) . . ?
O5 Er1 O1 78.14(12) . . ?
O5 Er1 O4 80.78(13) . . ?
O5 Er1 O6 128.74(12) . . ?
O5 Er1 N1 137.81(13) . . ?
O5 Er1 N2 70.83(12) . . ?
O5 Er1 N3 64.85(12) . . ?
O6 Er1 N1 71.04(12) . . ?
O6 Er1 N2 138.41(13) . . ?
O6 Er1 N3 63.93(12) . . ?
N1 Er1 N2 122.24(13) . . ?
N1 Er1 N3 116.95(13) . . ?
N3 Er1 N2 120.79(13) . . ?
C1 O1 Er1 124.4(3) . . ?
C7 O2 Er1 125.9(3) . . ?
C8 O3 Er1 125.1(3) . . ?
C14 O4 Er1 125.2(3) . . ?
C15 O5 Er1 124.2(3) . . ?
C21 O6 Er1 125.6(3) . . ?
C2 N1 Er1 120.4(3) . . ?
C6 N1 Er1 119.4(3) . . ?
C6 N1 C2 120.1(5) . . ?
C13 N2 Er1 120.3(3) . . ?
C53 N2 Er1 120.0(3) . . ?
C53 N2 C13 119.7(4) . . ?
C16 N3 Er1 120.1(3) . . ?
C20 N3 Er1 120.7(3) . . ?
C20 N3 C16 119.2(4) . . ?
O1 C1 C2 115.9(4) . . ?
O7 C1 O1 125.9(5) . . ?
O7 C1 C2 118.2(5) . . ?
N1 C2 C1 114.1(4) . . ?
N1 C2 C3 121.8(5) . . ?
C3 C2 C1 124.1(5) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 120.9(5) . . ?
N1 C6 C7 114.2(5) . . ?
C5 C6 C7 124.9(5) . . ?
O2 C7 C6 114.6(5) . . ?
O8 C7 O2 126.6(5) . . ?
O8 C7 C6 118.8(5) . . ?
O3 C8 C53 116.0(4) . . ?
O9 C8 O3 125.5(5) . . ?
O9 C8 C53 118.5(5) . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C53 118.3(5) . . ?
C53 C10 H10 120.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(5) . . ?
C13 C12 H12 121.0 . . ?
N2 C13 C12 122.3(5) . . ?
N2 C13 C14 113.1(4) . . ?
C12 C13 C14 124.6(4) . . ?
O4 C14 O10 126.9(6) . . ?
O4 C14 C13 116.7(4) . . ?
O10 C14 C13 116.4(5) . . ?
O5 C15 O11 124.6(5) . . ?
O5 C15 C16 117.6(4) . . ?
O11 C15 C16 117.7(4) . . ?
N3 C16 C15 113.0(4) . . ?
N3 C16 C17 121.9(5) . . ?
C17 C16 C15 125.1(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(5) . . ?
C20 C19 H19 120.9 . . ?
N3 C20 C19 122.0(5) . . ?
N3 C20 C21 114.2(4) . . ?
C19 C20 C21 123.8(4) . . ?
O6 C21 C20 115.5(4) . . ?
O12 C21 O6 126.0(5) . . ?
O12 C21 C20 118.4(4) . . ?
N2 C53 C8 113.7(4) . . ?
N2 C53 C10 121.8(5) . . ?
C10 C53 C8 124.5(5) . . ?
O16 S1 O18 111.5(5) . . ?
O16 S1 C52 102.4(5) . . ?
O17 S1 O16 121.0(6) . . ?
O17 S1 O18 112.0(5) . . ?
O17 S1 C52 106.4(6) . . ?
O18 S1 C52 100.7(5) . . ?
F1 C52 S1 111.1(8) . . ?
F2 C52 S1 115.2(8) . . ?
F2 C52 F1 105.6(11) . . ?
F2 C52 F3 108.8(11) . . ?
F3 C52 S1 112.1(10) . . ?
F3 C52 F1 103.2(10) . . ?
O19A S2A C53A 95.5(12) . . ?
O20A S2A O19A 115.4(15) . . ?
O20A S2A O21A 115.3(19) . . ?
O20A S2A C53A 104.4(11) . . ?
O21A S2A O19A 119(2) . . ?
O21A S2A C53A 103.1(14) . . ?
F4A C53A S2A 108.5(13) . . ?
F5A C53A S2A 110.7(11) . . ?
F5A C53A F4A 120.8(16) . . ?
F5A C53A F6A 105.5(14) . . ?
F6A C53A S2A 111.3(11) . . ?
F6A C53A F4A 99.4(17) . . ?
O19B S2B C53B 98.5(16) . . ?
O20B S2B O19B 124(2) . . ?
O20B S2B O21B 119(4) . . ?
O20B S2B C53B 99.9(15) . . ?
O21B S2B O19B 107(3) . . ?
O21B S2B C53B 103(2) . . ?
C53B F4B F5B 53.0(15) . . ?
C53B F5B F4B 52.9(14) . . ?
F4B C53B S2B 113.9(19) . . ?
F4B C53B F5B 74(3) . . ?
F4B C53B F6B 131(3) . . ?
F5B C53B S2B 112(2) . . ?
F5B C53B F6B 109(3) . . ?
F6B C53B S2B 110.1(16) . . ?
C22 N4 H4A 106.2 . . ?
C22 N4 C26 110.9(4) . . ?
C24 N4 H4A 106.2 . . ?
C24 N4 C22 114.6(5) . . ?
C24 N4 C26 112.2(5) . . ?
C26 N4 H4A 106.2 . . ?
N4 C22 H22A 108.9 . . ?
N4 C22 H22B 108.9 . . ?
N4 C22 C23 113.2(5) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
N4 C24 C25 111.9(6) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 108.9 . . ?
N4 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 N4 113.5(5) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N5 H5A 106.5 . . ?
C28 N5 C32 111.5(5) . . ?
C30 N5 H5A 106.5 . . ?
C30 N5 C28 111.2(5) . . ?
C30 N5 C32 114.2(5) . . ?
C32 N5 H5A 106.5 . . ?
N5 C28 H28A 109.1 . . ?
N5 C28 H28B 109.1 . . ?
N5 C28 C29 112.6(6) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.1 . . ?
N5 C30 H30B 109.1 . . ?
N5 C30 C31 112.5(5) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
N5 C32 C33 113.9(5) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34A N6 H6A 106.2 . . ?
C34A N6 C36A 108.9(6) . . ?
C34B N6 H6B 105.6 . . ?
C34B N6 C38B 106(2) . . ?
C36A N6 H6A 106.2 . . ?
C36B N6 H6B 105.6 . . ?
C36B N6 C34B 121.8(17) . . ?
C36B N6 C38B 111(2) . . ?
C38A N6 H6A 106.2 . . ?
C38A N6 C34A 115.7(7) . . ?
C38A N6 C36A 112.9(7) . . ?
C38B N6 H6B 105.6 . . ?
N6 C34A H34A 108.8 . . ?
N6 C34A H34B 108.8 . . ?
N6 C34A C35A 114.0(8) . . ?
H34A C34A H34B 107.7 . . ?
C35A C34A H34A 108.8 . . ?
C35A C34A H34B 108.8 . . ?
N6 C34B H34C 108.2 . . ?
N6 C34B H34D 108.2 . . ?
H34C C34B H34D 107.4 . . ?
C35B C34B N6 116(3) . . ?
C35B C34B H34C 108.2 . . ?
C35B C34B H34D 108.2 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N6 C36A H36A 109.6 . . ?
N6 C36A H36B 109.6 . . ?
H36A C36A H36B 108.2 . . ?
C37A C36A N6 110.1(8) . . ?
C37A C36A H36A 109.6 . . ?
C37A C36A H36B 109.6 . . ?
N6 C36B H36C 109.4 . . ?
N6 C36B H36D 109.4 . . ?
N6 C36B C37B 111(2) . . ?
H36C C36B H36D 108.0 . . ?
C37B C36B H36C 109.4 . . ?
C37B C36B H36D 109.4 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N6 C38A H38A 108.4 . . ?
N6 C38A H38B 108.4 . . ?
H38A C38A H38B 107.5 . . ?
C39A C38A N6 115.4(11) . . ?
C39A C38A H38A 108.4 . . ?
C39A C38A H38B 108.4 . . ?
N6 C38B H38C 109.0 . . ?
N6 C38B H38D 109.0 . . ?
H38C C38B H38D 107.8 . . ?
C39B C38B N6 113(3) . . ?
C39B C38B H38C 109.0 . . ?
C39B C38B H38D 109.0 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C40 N7 H7 105.6 . . ?
C43 N7 H7 105.6 . . ?
C43 N7 C40 112.9(6) . . ?
C43 N7 C44 118.1(7) . . ?
C44 N7 H7 105.6 . . ?
C44 N7 C40 108.1(7) . . ?
N7 C40 H40A 108.8 . . ?
N7 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 N7 113.8(7) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
N7 C43 C42 114.0(7) . . ?
N7 C43 H43A 108.7 . . ?
N7 C43 H43B 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N7 C44 H44A 108.6 . . ?
N7 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 N7 114.7(8) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46A N8A H8A 105.2 . . ?
C46A N8A C48A 115.1(10) . . ?
C46A N8A C50A 112.4(9) . . ?
C48A N8A H8A 105.2 . . ?
C48A N8A C50A 112.7(9) . . ?
C50A N8A H8A 105.2 . . ?
N8A C46A H46A 109.1 . . ?
N8A C46A H46B 109.1 . . ?
N8A C46A C47A 112.4(9) . . ?
H46A C46A H46B 107.9 . . ?
C47A C46A H46A 109.1 . . ?
C47A C46A H46B 109.1 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N8A C48A H48A 109.2 . . ?
N8A C48A H48B 109.2 . . ?
N8A C48A C49A 112.0(11) . . ?
H48A C48A H48B 107.9 . . ?
C49A C48A H48A 109.2 . . ?
C49A C48A H48B 109.2 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
N8A C50A H50A 108.9 . . ?
N8A C50A H50B 108.9 . . ?
H50A C50A H50B 107.7 . . ?
C51A C50A N8A 113.4(8) . . ?
C51A C50A H50A 108.9 . . ?
C51A C50A H50B 108.9 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C46B N8B H8B 108.6 . . ?
C46B N8B C48B 103(3) . . ?
C48B N8B H8B 108.6 . . ?
C50B N8B H8B 108.6 . . ?
C50B N8B C46B 114(3) . . ?
C50B N8B C48B 114(3) . . ?
N8B C46B H46C 109.3 . . ?
N8B C46B H46D 109.3 . . ?
H46C C46B H46D 107.9 . . ?
C47B C46B N8B 112(3) . . ?
C47B C46B H46C 109.3 . . ?
C47B C46B H46D 109.3 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N8B C48B H48C 110.2 . . ?
N8B C48B H48D 110.2 . . ?
N8B C48B C49B 108(3) . . ?
H48C C48B H48D 108.5 . . ?
C49B C48B H48C 110.2 . . ?
C49B C48B H48D 110.2 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N8B C50B H50C 109.2 . . ?
N8B C50B H50D 109.2 . . ?
N8B C50B C51B 112(3) . . ?
H50C C50B H50D 107.9 . . ?
C51B C50B H50C 109.2 . . ?
C51B C50B H50D 109.2 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 O7 -174.9(4) . . . . ?
Er1 O1 C1 C2 4.8(7) . . . . ?
Er1 O2 C7 O8 178.5(5) . . . . ?
Er1 O2 C7 C6 -0.5(7) . . . . ?
Er1 O3 C8 O9 -174.1(4) . . . . ?
Er1 O3 C8 C53 6.9(6) . . . . ?
Er1 O4 C14 O10 176.1(4) . . . . ?
Er1 O4 C14 C13 -2.4(6) . . . . ?
Er1 O5 C15 O11 -174.1(5) . . . . ?
Er1 O5 C15 C16 4.5(7) . . . . ?
Er1 O6 C21 O12 179.7(4) . . . . ?
Er1 O6 C21 C20 -1.8(6) . . . . ?
Er1 N1 C2 C1 3.7(6) . . . . ?
Er1 N1 C2 C3 -176.7(4) . . . . ?
Er1 N1 C6 C5 174.7(5) . . . . ?
Er1 N1 C6 C7 -5.7(6) . . . . ?
Er1 N2 C13 C12 176.7(4) . . . . ?
Er1 N2 C13 C14 -4.3(5) . . . . ?
Er1 N2 C53 C8 2.0(6) . . . . ?
Er1 N2 C53 C10 -178.0(4) . . . . ?
Er1 N3 C16 C15 2.0(6) . . . . ?
Er1 N3 C16 C17 -177.8(4) . . . . ?
Er1 N3 C20 C19 178.8(4) . . . . ?
Er1 N3 C20 C21 -0.4(6) . . . . ?
O1 C1 C2 N1 -5.4(7) . . . . ?
O1 C1 C2 C3 175.0(6) . . . . ?
O3 C8 C53 N2 -5.5(6) . . . . ?
O3 C8 C53 C10 174.5(5) . . . . ?
O5 C15 C16 N3 -4.1(7) . . . . ?
O5 C15 C16 C17 175.7(5) . . . . ?
O7 C1 C2 N1 174.4(5) . . . . ?
O7 C1 C2 C3 -5.2(9) . . . . ?
O9 C8 C53 N2 175.5(4) . . . . ?
O9 C8 C53 C10 -4.5(8) . . . . ?
O11 C15 C16 N3 174.7(5) . . . . ?
O11 C15 C16 C17 -5.6(9) . . . . ?
N1 C2 C3 C4 2.5(10) . . . . ?
N1 C6 C7 O2 4.1(7) . . . . ?
N1 C6 C7 O8 -174.9(5) . . . . ?
N2 C13 C14 O4 4.3(7) . . . . ?
N2 C13 C14 O10 -174.3(5) . . . . ?
N3 C16 C17 C18 -0.8(9) . . . . ?
N3 C20 C21 O6 1.4(7) . . . . ?
N3 C20 C21 O12 179.9(5) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C2 N1 C6 C5 -1.8(8) . . . . ?
C2 N1 C6 C7 177.7(5) . . . . ?
C2 C3 C4 C5 -2.7(11) . . . . ?
C3 C4 C5 C6 0.8(11) . . . . ?
C4 C5 C6 N1 1.6(10) . . . . ?
C4 C5 C6 C7 -177.9(7) . . . . ?
C5 C6 C7 O2 -176.3(6) . . . . ?
C5 C6 C7 O8 4.6(9) . . . . ?
C6 N1 C2 C1 -179.8(5) . . . . ?
C6 N1 C2 C3 -0.2(8) . . . . ?
C10 C11 C12 C13 1.8(9) . . . . ?
C11 C10 C53 N2 1.6(9) . . . . ?
C11 C10 C53 C8 -178.4(5) . . . . ?
C11 C12 C13 N2 1.1(8) . . . . ?
C11 C12 C13 C14 -177.8(5) . . . . ?
C12 C13 C14 O4 -176.7(5) . . . . ?
C12 C13 C14 O10 4.7(8) . . . . ?
C13 N2 C53 C8 -178.8(4) . . . . ?
C13 N2 C53 C10 1.2(7) . . . . ?
C15 C16 C17 C18 179.4(5) . . . . ?
C16 N3 C20 C19 0.5(7) . . . . ?
C16 N3 C20 C21 -178.7(4) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 N3 -1.2(8) . . . . ?
C18 C19 C20 C21 177.9(5) . . . . ?
C19 C20 C21 O6 -177.8(5) . . . . ?
C19 C20 C21 O12 0.7(8) . . . . ?
C20 N3 C16 C15 -179.7(5) . . . . ?
C20 N3 C16 C17 0.6(8) . . . . ?
C53 N2 C13 C12 -2.6(7) . . . . ?
C53 N2 C13 C14 176.5(4) . . . . ?
C53 C10 C11 C12 -3.0(9) . . . . ?
O16 S1 C52 F1 66.0(10) . . . . ?
O16 S1 C52 F2 -54.0(10) . . . . ?
O16 S1 C52 F3 -179.1(9) . . . . ?
O17 S1 C52 F1 -62.0(10) . . . . ?
O17 S1 C52 F2 178.0(10) . . . . ?
O17 S1 C52 F3 52.9(11) . . . . ?
O18 S1 C52 F1 -178.9(9) . . . . ?
O18 S1 C52 F2 61.1(10) . . . . ?
O18 S1 C52 F3 -64.0(10) . . . . ?
O19A S2A C53A F4A 40(2) . . . . ?
O19A S2A C53A F5A 174.5(15) . . . . ?
O19A S2A C53A F6A -68.6(17) . . . . ?
O20A S2A C53A F4A -78(2) . . . . ?
O20A S2A C53A F5A 56.5(16) . . . . ?
O20A S2A C53A F6A 173.4(14) . . . . ?
O21A S2A C53A F4A 161(3) . . . . ?
O21A S2A C53A F5A -64(2) . . . . ?
O21A S2A C53A F6A 53(2) . . . . ?
F4B F5B C53B S2B -110(2) . . . . ?
F4B F5B C53B F6B 128(3) . . . . ?
F5B F4B C53B S2B 107(2) . . . . ?
F5B F4B C53B F6B -101(4) . . . . ?
O19B S2B C53B F4B 94(3) . . . . ?
O19B S2B C53B F5B 176(2) . . . . ?
O19B S2B C53B F6B -63(3) . . . . ?
O20B S2B C53B F4B -33(3) . . . . ?
O20B S2B C53B F5B 48(3) . . . . ?
O20B S2B C53B F6B 169(3) . . . . ?
O21B S2B C53B F4B -156(4) . . . . ?
O21B S2B C53B F5B -75(4) . . . . ?
O21B S2B C53B F6B 46(4) . . . . ?
C22 N4 C24 C25 60.2(7) . . . . ?
C22 N4 C26 C27 -151.3(5) . . . . ?
C24 N4 C22 C23 67.2(7) . . . . ?
C24 N4 C26 C27 79.2(7) . . . . ?
C26 N4 C22 C23 -61.0(6) . . . . ?
C26 N4 C24 C25 -172.2(5) . . . . ?
C28 N5 C30 C31 -174.3(5) . . . . ?
C28 N5 C32 C33 -65.2(6) . . . . ?
C30 N5 C28 C29 74.5(7) . . . . ?
C30 N5 C32 C33 61.9(6) . . . . ?
C32 N5 C28 C29 -156.8(6) . . . . ?
C32 N5 C30 C31 58.4(7) . . . . ?
C34A N6 C36A C37A 164.1(9) . . . . ?
C34A N6 C38A C39A -58.7(12) . . . . ?
C34B N6 C36B C37B 51(3) . . . . ?
C34B N6 C38B C39B -142(4) . . . . ?
C36A N6 C34A C35A 65.4(10) . . . . ?
C36A N6 C38A C39A 175.0(10) . . . . ?
C36B N6 C34B C35B 66(4) . . . . ?
C36B N6 C38B C39B 84(5) . . . . ?
C38A N6 C34A C35A -62.9(11) . . . . ?
C38A N6 C36A C37A -66.0(10) . . . . ?
C38B N6 C34B C35B -62(4) . . . . ?
C38B N6 C36B C37B 176(3) . . . . ?
C40 N7 C43 C42 -179.2(7) . . . . ?
C40 N7 C44 C45 -66.3(13) . . . . ?
C43 N7 C40 C41 53.3(9) . . . . ?
C43 N7 C44 C45 63.2(13) . . . . ?
C44 N7 C40 C41 -174.3(8) . . . . ?
C44 N7 C43 C42 53.4(9) . . . . ?
C46A N8A C48A C49A 75.3(15) . . . . ?
C46A N8A C50A C51A 62.2(15) . . . . ?
C48A N8A C46A C47A 60.4(14) . . . . ?
C48A N8A C50A C51A -165.7(10) . . . . ?
C50A N8A C46A C47A -168.7(10) . . . . ?
C50A N8A C48A C49A -55.4(16) . . . . ?
C46B N8B C48B C49B 39(6) . . . . ?
C46B N8B C50B C51B -170(4) . . . . ?
C48B N8B C46B C47B 177(4) . . . . ?
C48B N8B C50B C51B -53(5) . . . . ?
C50B N8B C46B C47B -59(5) . . . . ?
C50B N8B C48B C49B -85(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.250 0.500 253 64 ' '
2 -0.012 0.750 1.000 253 64 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.438
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.007(9)
2 -0.007(9)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_Er(dpa-ester)3
_database_code_depnum_ccdc_archive 'CCDC 2059292'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;University of Geneva
Switzerland
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_2_Er(dpa-ester)3    
;
PROBLEM: Short Inter D...A Contact  O10      ..O21A     .       2.72 Ang.
RESPONSE: Short interatomic O...O distances due to disordered ClO4 anion without possible H-Bond
;
# Added during the CSD deposition process: Thursday 28 January 2021 07:40 AM
# end Validation Reply Form

_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H39 Er N3 O12, 3(Cl O4)'
_chemical_formula_sum            'C33 H39 Cl3 Er N3 O24'
_chemical_formula_weight         1135.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H39 Cl3 Er N3 O24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.67503(12)
_cell_length_b                   12.92128(15)
_cell_length_c                   26.7999(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2566(8)
_cell_angle_gamma                90
_cell_volume                     4382.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35173
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0900
_cell_measurement_theta_min      3.2760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.045
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.0578
-1 1 1 0.0578
-1 -2 5 0.0522
1 2 -5 0.0522
3 2 4 0.0242
-3 -2 -4 0.0242
-2 -1 5 0.0473

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 -0.9997 -0.9995 -0.0115 0.1300 -0.1205
-0.9998 0.9997 0.9995 0.0115 -0.1300 0.1205
-0.9991 -1.9993 4.9956 -0.0530 0.2569 0.2858
0.9991 1.9993 -4.9956 0.0530 -0.2569 -0.2858
2.9987 1.9993 3.9975 -0.4804 -0.1085 -0.0981
-2.9987 -1.9993 -3.9975 0.4804 0.1085 0.0981
-1.9989 -0.9996 4.9959 -0.0010 0.1162 0.3669

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57958
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.369
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -40.00   0.50    0.80    --  -28.00 -66.00-123.76   50
  2  ω    -93.00 -59.00   0.50    0.80    --  -52.43 -15.00 -60.00   68
  3  ω    -54.00 -24.00   0.50    0.80    --  -52.43 -15.00 -60.00   60
  4  ω     34.00  60.00   0.50    0.80    --   68.73-125.00 -90.00   52
  5  ω     68.00  94.00   0.50    0.80    --   68.73-125.00 -60.00   52
  6  ω     36.00  64.00   0.50    0.80    --   68.73-125.00 -60.00   56
  7  ω     64.00  94.00   0.50    0.80    --   68.73-125.00  30.00   60
  8  ω     49.00  94.00   0.50    0.80    --   69.88-125.00  60.00   90
  9  ω     37.00  83.00   0.50    0.80    --   69.88   0.00   0.00   92
 10  ω     37.00  95.00   0.50    0.80    --   69.88-125.00-120.00  116
 11  ω     36.00 101.00   0.50    0.80    --   69.88   0.00  90.00  130
 12  ω     46.00 103.00   0.50    0.80    --   75.25-130.00 121.25  114
 13  ω     72.00  97.00   0.50    0.80    --   75.25-118.00 -16.03   50
 14  ω     49.00  78.00   0.50    0.80    --   75.25-113.00 124.11   58
 15  ω     38.00  63.00   0.50    0.80    --   75.25-125.00  34.18   50
 16  ω     61.00  87.00   0.50    0.80    --   75.25-120.00 179.24   52
 17  ω     35.00  68.00   0.50    0.80    --   75.25-118.00 -16.03   66
 18  ω     71.00  96.00   0.50    0.80    --   75.25-115.00 -96.31   50
 19  ω     35.00  60.00   0.50    0.80    --   75.25 -53.00  94.38   50
 20  ω     54.00  87.00   0.50    0.80    --   75.25-108.00 -91.20   66
 21  ω     89.00 114.00   0.50    0.80    --   75.25  19.00 137.58   50
 22  ω     63.00  99.00   0.50    0.80    --   75.25  20.00   6.84   72
 23  ω     79.00 104.00   0.50    0.80    --   75.25  22.00  54.92   50
 24  ω     39.00  64.00   0.50    0.80    --   75.25-102.00 176.31   50
 25  ω     49.00  95.00   0.50    0.80    --   75.25-114.00 -51.89   92
 26  ω     44.00 111.00   0.50    0.80    --   75.25   6.00 117.30  134
 27  ω     50.00  75.00   0.50    0.80    --   75.25-110.00 145.57   50
 28  ω     36.00  62.00   0.50    0.80    --   75.25-122.00 147.46   52
 29  ω     81.00 109.00   0.50    0.80    --   75.25   6.00 -92.65   56
 30  ω     42.00  67.00   0.50    0.80    --   75.25 -98.00 -44.33   50
 31  ω     46.00  72.00   0.50    0.80    --   75.25-116.00  53.84   52
 32  ω     37.00  62.00   0.50    0.80    --   75.25 -60.00 143.17   50
 33  ω     45.00  70.00   0.50    0.80    --   75.25   6.00 -92.65   50
 34  ω     61.00 109.00   0.50    0.80    --   75.25  20.00-159.92   96
 35  ω     36.00  84.00   0.50    0.80    --   75.25-113.00 -41.96   96
 36  ω     69.00  96.00   0.50    0.80    --   75.25-116.00   9.51   54
 37  ω     90.00 120.00   0.50    0.80    --   75.25  34.00 172.36   60
 38  ω     73.00  99.00   0.50    0.80    --   75.25-122.00 147.46   52
 39  ω     72.00  97.00   0.50    0.80    --   75.25-118.00-151.11   50
 40  ω     66.00  91.00   0.50    0.80    --   75.25   0.00-121.14   50
 41  ω     61.00  96.00   0.50    0.80    --   75.25-115.00-134.33   70
 42  ω     39.00  67.00   0.50    0.80    --   75.25-115.00 -96.31   56
 43  ω     73.00  98.00   0.50    0.80    --   75.25-120.00-120.09   50
 44  ω     39.00  78.00   0.50    0.80    --   75.25-128.00  25.65   78
 45  ω     51.00 100.00   0.50    0.80    --   75.25-124.00  14.20   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0845062000
_diffrn_orient_matrix_UB_12      -0.0325113000
_diffrn_orient_matrix_UB_13      -0.0405240000
_diffrn_orient_matrix_UB_21      0.0260038000
_diffrn_orient_matrix_UB_22      -0.1147125000
_diffrn_orient_matrix_UB_23      0.0107142000
_diffrn_orient_matrix_UB_31      -0.0836372000
_diffrn_orient_matrix_UB_32      -0.0025427000
_diffrn_orient_matrix_UB_33      0.0394757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7711
_reflns_number_total             8746
_reflns_odcompleteness_completeness 97.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+4.3370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          
;
A CLO4 anion is disordered and modeled with 3 parts (rigid-body) with 
each occupancies fixed to 0.3333.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3A-O21A = Cl3A-O22A = Cl3A-O23A = Cl3A-O24A
 1.5 with sigma of 0.02
 Cl3B-O21B = Cl3B-O22B = Cl3B-O23B = Cl3B-O24B
 1.5 with sigma of 0.02
 Cl3C-O21C = Cl3C-O22C = Cl3C-O23C = Cl3C-O24C
 1.5 with sigma of 0.02
 Cl3A-O21A \\sim Cl3A-O22A \\sim Cl3A-O23A \\sim Cl3A-O24A
 with sigma of 0.02
 O23A-O21A \\sim O22A-O24A \\sim O23A-O24A \\sim O22A-O21A \\sim O23A-O22A
\\sim O21A-O24A
 with sigma of 0.04
 Cl3B-O21B \\sim Cl3B-O22B \\sim Cl3B-O23B \\sim Cl3B-O24B
 with sigma of 0.02
 O23B-O21B \\sim O22B-O24B \\sim O23B-O24B \\sim O22B-O21B \\sim O23B-O22B
\\sim O21B-O24B
 with sigma of 0.04
 Cl3C-O21C \\sim Cl3C-O22C \\sim Cl3C-O23C \\sim Cl3C-O24C
 with sigma of 0.02
 O23C-O21C \\sim O22C-O24C \\sim O23C-O24C \\sim O22C-O21C \\sim O23C-O22C
\\sim O21C-O24C
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl3A \\sim O21A \\sim O22A \\sim O23A \\sim O24A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl3B \\sim O21B \\sim O22B \\sim O23B \\sim O24B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl3C \\sim O21C \\sim O22C \\sim O23C \\sim O24C: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl3A, O21A, O22A, O23A, O24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3B, O21B, O22B, O23B, O24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3C, O21C, O22C, O23C, O24C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl3A(0.33333) O21A(0.33333) O22A(0.33333) O23A(0.33333)
 O24A(0.33333) Cl3B(0.33333) O21B(0.33333) O22B(0.33333) O23B(0.33333)
 O24B(0.33333) Cl3C(0.33333) O21C(0.33333) O22C(0.33333) O23C(0.33333)
 O24C(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C13(H13A,H13B), C21(H21A,H21B), C24(H24A,H24B),
 C32(H32A,H32B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C27(H27), C28(H28),
 C29(H29)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.26443(2) 0.69904(2) 0.38908(2) 0.03127(7) Uani 1 1 d . . . . .
O1 O 0.09253(16) 0.77226(17) 0.39397(7) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.39411(16) 0.65844(17) 0.45401(7) 0.0370(4) Uani 1 1 d . . . . .
O3 O 0.46199(17) 0.68283(19) 0.53248(8) 0.0442(5) Uani 1 1 d . . . . .
O4 O -0.03040(17) 0.8477(2) 0.43842(8) 0.0481(5) Uani 1 1 d . . . . .
O5 O 0.16470(17) 0.55462(17) 0.41578(8) 0.0396(5) Uani 1 1 d . . . . .
O6 O 0.43061(16) 0.70380(15) 0.35054(7) 0.0357(4) Uani 1 1 d . . . . .
O7 O 0.1149(2) 0.39023(19) 0.39947(10) 0.0563(6) Uani 1 1 d . . . . .
O8 O 0.56103(17) 0.62814(17) 0.31130(8) 0.0413(5) Uani 1 1 d . . . . .
O9 O 0.15601(18) 0.63658(18) 0.31886(8) 0.0432(5) Uani 1 1 d . . . . .
O10 O 0.34382(16) 0.86514(16) 0.40393(7) 0.0360(4) Uani 1 1 d . . . . .
O11 O 0.0797(2) 0.6616(2) 0.24218(9) 0.0648(7) Uani 1 1 d . . . . .
O12 O 0.40098(18) 1.01484(17) 0.37257(8) 0.0430(5) Uani 1 1 d . . . . .
N1 N 0.22220(18) 0.75767(18) 0.47249(8) 0.0309(5) Uani 1 1 d . . . . .
N2 N 0.33436(19) 0.53108(19) 0.36479(8) 0.0348(5) Uani 1 1 d . . . . .
N3 N 0.2503(2) 0.8160(2) 0.31733(9) 0.0365(5) Uani 1 1 d . . . . .
C1 C -0.2083(3) 0.8696(4) 0.41131(18) 0.0721(12) Uani 1 1 d . . . . .
H1A H -0.258280 0.879132 0.382428 0.108 Uiso 1 1 calc R U . . .
H1B H -0.207020 0.932016 0.432074 0.108 Uiso 1 1 calc R U . . .
H1C H -0.230264 0.810276 0.431021 0.108 Uiso 1 1 calc R U . . .
C2 C -0.1043(3) 0.8508(4) 0.39425(14) 0.0638(11) Uani 1 1 d . . . . .
H2A H -0.084244 0.906734 0.371370 0.077 Uiso 1 1 calc R U . . .
H2B H -0.102837 0.784193 0.376050 0.077 Uiso 1 1 calc R U . . .
C3 C 0.0630(2) 0.8085(2) 0.43265(11) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.1327(2) 0.8077(2) 0.47932(11) 0.0338(6) Uani 1 1 d . . . . .
C5 C 0.1081(2) 0.8492(3) 0.52501(11) 0.0407(7) Uani 1 1 d . . . . .
H5 H 0.043298 0.884657 0.528686 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1811(3) 0.8373(3) 0.56505(11) 0.0428(7) Uani 1 1 d . . . . .
H6 H 0.166504 0.863765 0.596997 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2756(2) 0.7866(2) 0.55834(11) 0.0390(7) Uani 1 1 d . . . . .
H7 H 0.327068 0.778504 0.585240 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2928(2) 0.7481(2) 0.51115(10) 0.0332(6) Uani 1 1 d . . . . .
C9 C 0.3884(2) 0.6913(2) 0.49682(11) 0.0351(6) Uani 1 1 d . . . . .
C10 C 0.5593(3) 0.6277(3) 0.52072(13) 0.0510(8) Uani 1 1 d . . . . .
H10A H 0.581859 0.581618 0.548864 0.061 Uiso 1 1 calc R U . . .
H10B H 0.545507 0.584358 0.490577 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6434(3) 0.7025(3) 0.51192(18) 0.0649(11) Uani 1 1 d . . . . .
H11A H 0.624159 0.742774 0.481789 0.097 Uiso 1 1 calc R U . . .
H11B H 0.709654 0.665403 0.507421 0.097 Uiso 1 1 calc R U . . .
H11C H 0.652550 0.749128 0.540660 0.097 Uiso 1 1 calc R U . . .
C12 C 0.0400(3) 0.3783(3) 0.48000(16) 0.0654(10) Uani 1 1 d . . . . .
H12A H 0.069468 0.308330 0.483100 0.098 Uiso 1 1 calc R U . . .
H12B H -0.025057 0.382247 0.497984 0.098 Uiso 1 1 calc R U . . .
H12C H 0.091445 0.428301 0.494288 0.098 Uiso 1 1 calc R U . . .
C13 C 0.0159(3) 0.4029(3) 0.42593(16) 0.0601(10) Uani 1 1 d . . . . .
H13A H -0.039251 0.355420 0.411634 0.072 Uiso 1 1 calc R U . . .
H13B H -0.010413 0.474760 0.422248 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1792(3) 0.4691(3) 0.39801(12) 0.0425(7) Uani 1 1 d . . . . .
C15 C 0.2767(3) 0.4461(2) 0.37156(11) 0.0402(7) Uani 1 1 d . . . . .
C16 C 0.3079(3) 0.3486(3) 0.35616(12) 0.0473(8) Uani 1 1 d . . . . .
H16 H 0.264729 0.289457 0.360352 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4050(3) 0.3406(3) 0.33429(12) 0.0498(8) Uani 1 1 d . . . . .
H17 H 0.430231 0.274955 0.324389 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4642(3) 0.4284(3) 0.32710(12) 0.0442(7) Uani 1 1 d . . . . .
H18 H 0.530309 0.424098 0.312195 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4253(2) 0.5227(2) 0.34202(10) 0.0365(6) Uani 1 1 d . . . . .
C20 C 0.4740(2) 0.6265(2) 0.33500(10) 0.0361(6) Uani 1 1 d . . . . .
C21 C 0.6060(3) 0.7325(3) 0.30469(14) 0.0510(8) Uani 1 1 d . . . . .
H21A H 0.610883 0.769602 0.337056 0.061 Uiso 1 1 calc R U . . .
H21B H 0.560037 0.772956 0.280821 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7137(3) 0.7208(3) 0.28517(16) 0.0590(9) Uani 1 1 d . . . . .
H22A H 0.707873 0.686338 0.252566 0.089 Uiso 1 1 calc R U . . .
H22B H 0.758128 0.679228 0.308605 0.089 Uiso 1 1 calc R U . . .
H22C H 0.745604 0.789322 0.281561 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0815(5) 0.4718(5) 0.2381(2) 0.1019(19) Uani 1 1 d . . . . .
H23A H 0.113555 0.478942 0.205823 0.153 Uiso 1 1 calc R U . . .
H23B H 0.037017 0.409711 0.237612 0.153 Uiso 1 1 calc R U . . .
H23C H 0.137329 0.465542 0.264754 0.153 Uiso 1 1 calc R U . . .
C24 C 0.0158(4) 0.5644(4) 0.24724(18) 0.0825(15) Uani 1 1 d . . . . .
H24A H -0.010614 0.560739 0.281253 0.099 Uiso 1 1 calc R U . . .
H24B H -0.045954 0.565815 0.222914 0.099 Uiso 1 1 calc R U . . .
C25 C 0.1437(3) 0.6875(3) 0.27999(12) 0.0453(8) Uani 1 1 d . . . . .
C26 C 0.1999(3) 0.7870(3) 0.27460(11) 0.0429(7) Uani 1 1 d . . . . .
C27 C 0.2040(3) 0.8446(3) 0.23087(12) 0.0542(9) Uani 1 1 d . . . . .
H27 H 0.166814 0.822974 0.200891 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2634(3) 0.9341(3) 0.23229(13) 0.0580(10) Uani 1 1 d . . . . .
H28 H 0.268881 0.974326 0.202877 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3153(3) 0.9652(3) 0.27677(12) 0.0491(8) Uani 1 1 d . . . . .
H29 H 0.356191 1.026891 0.278516 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3057(2) 0.9034(2) 0.31862(10) 0.0379(6) Uani 1 1 d . . . . .
C31 C 0.3529(2) 0.9265(2) 0.36943(10) 0.0346(6) Uani 1 1 d . . . . .
C32 C 0.4457(3) 1.0468(3) 0.42135(13) 0.0492(8) Uani 1 1 d . . . . .
H32A H 0.394883 1.031348 0.447042 0.059 Uiso 1 1 calc R U . . .
H32B H 0.457865 1.122531 0.421265 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5464(3) 0.9933(3) 0.43424(14) 0.0586(9) Uani 1 1 d . . . . .
H33A H 0.594478 1.002975 0.407233 0.088 Uiso 1 1 calc R U . . .
H33B H 0.533088 0.919305 0.438722 0.088 Uiso 1 1 calc R U . . .
H33C H 0.578585 1.022185 0.465318 0.088 Uiso 1 1 calc R U . . .
Cl1 Cl 0.27452(7) 0.49377(7) 0.58389(3) 0.0537(2) Uani 1 1 d . . . . .
O13 O 0.2493(2) 0.5260(2) 0.53341(9) 0.0607(7) Uani 1 1 d . . . . .
O14 O 0.3799(3) 0.4563(4) 0.58710(12) 0.1037(14) Uani 1 1 d . . . . .
O15 O 0.2053(3) 0.4163(3) 0.59763(15) 0.1002(12) Uani 1 1 d . . . . .
O16 O 0.2673(4) 0.5793(3) 0.61660(11) 0.1041(13) Uani 1 1 d . . . . .
Cl2 Cl 0.37138(6) 0.57982(6) 0.20290(3) 0.04343(17) Uani 1 1 d . . . . .
O17 O 0.4136(3) 0.4789(2) 0.20513(12) 0.0815(10) Uani 1 1 d . . . . .
O18 O 0.3317(2) 0.6073(2) 0.24992(8) 0.0642(8) Uani 1 1 d . . . . .
O19 O 0.2901(3) 0.5860(5) 0.16625(12) 0.131(2) Uani 1 1 d . . . . .
O20 O 0.4523(4) 0.6465(3) 0.1915(2) 0.144(2) Uani 1 1 d . . . . .
Cl3A Cl 0.1331(4) 1.0885(4) 0.39596(19) 0.0440(15) Uiso 0.3333 1 d D U P A 1
O21A O 0.1713(8) 0.9891(7) 0.4097(4) 0.075(3) Uiso 0.3333 1 d D U P A 1
O22A O 0.1861(7) 1.1238(7) 0.3510(3) 0.048(2) Uiso 0.3333 1 d D U P A 1
O23A O 0.0175(6) 1.0741(8) 0.3804(4) 0.069(3) Uiso 0.3333 1 d D U P A 1
O24A O 0.1421(8) 1.1635(8) 0.4322(3) 0.071(3) Uiso 0.3333 1 d D U P A 1
Cl3B Cl 0.1249(2) 1.1015(2) 0.38037(11) 0.0351(6) Uiso 0.3333 1 d D U P B 2
O21B O 0.1385(6) 0.9878(5) 0.3858(4) 0.0488(17) Uiso 0.3333 1 d D U P B 2
O22B O 0.1745(7) 1.1387(7) 0.3376(3) 0.050(2) Uiso 0.3333 1 d D U P B 2
O23B O 0.0160(6) 1.1264(8) 0.3769(3) 0.048(2) Uiso 0.3333 1 d D U P B 2
O24B O 0.1813(8) 1.1398(8) 0.4266(3) 0.067(2) Uiso 0.3333 1 d D U P B 2
Cl3C Cl 0.1197(4) 1.0832(4) 0.3920(2) 0.0424(15) Uiso 0.3333 1 d D U P C 3
O21C O 0.1178(8) 0.9930(7) 0.3631(4) 0.077(3) Uiso 0.3333 1 d D U P C 3
O22C O 0.2210(10) 1.1352(12) 0.3869(6) 0.137(5) Uiso 0.3333 1 d D U P C 3
O23C O 0.0370(7) 1.1536(7) 0.3849(4) 0.058(3) Uiso 0.3333 1 d D U P C 3
O24C O 0.1331(12) 1.0542(12) 0.4443(4) 0.135(5) Uiso 0.3333 1 d D U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.386(2) . ?
Er1 O2 2.3831(19) . ?
Er1 O5 2.386(2) . ?
Er1 O6 2.399(2) . ?
Er1 O9 2.406(2) . ?
Er1 O10 2.394(2) . ?
Er1 N1 2.448(2) . ?
Er1 N2 2.446(2) . ?
Er1 N3 2.444(2) . ?
O1 C3 1.216(4) . ?
O2 C9 1.229(3) . ?
O3 C9 1.301(4) . ?
O3 C10 1.474(4) . ?
O4 C2 1.467(4) . ?
O4 C3 1.305(4) . ?
O5 C14 1.221(4) . ?
O6 C20 1.225(4) . ?
O7 C13 1.486(4) . ?
O7 C14 1.307(4) . ?
O8 C20 1.304(4) . ?
O8 C21 1.478(4) . ?
O9 C25 1.235(4) . ?
O10 C31 1.229(3) . ?
O11 C24 1.504(6) . ?
O11 C25 1.305(4) . ?
O12 C31 1.294(4) . ?
O12 C32 1.455(4) . ?
N1 C4 1.327(4) . ?
N1 C8 1.336(4) . ?
N2 C15 1.338(4) . ?
N2 C19 1.339(4) . ?
N3 C26 1.332(4) . ?
N3 C30 1.330(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.440(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.490(4) . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 C9 1.486(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.468(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.498(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.489(5) . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 C20 1.493(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.497(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.487(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.481(5) . ?
C26 C27 1.392(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 C31 1.487(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.475(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Cl1 O13 1.434(2) . ?
Cl1 O14 1.419(3) . ?
Cl1 O15 1.395(4) . ?
Cl1 O16 1.417(3) . ?
Cl2 O17 1.409(3) . ?
Cl2 O18 1.428(2) . ?
Cl2 O19 1.384(3) . ?
Cl2 O20 1.387(4) . ?
Cl3A O21A 1.415(8) . ?
Cl3A O22A 1.485(8) . ?
Cl3A O23A 1.512(8) . ?
Cl3A O24A 1.371(8) . ?
Cl3B O21B 1.486(7) . ?
Cl3B O22B 1.422(8) . ?
Cl3B O23B 1.416(7) . ?
Cl3B O24B 1.480(8) . ?
Cl3C O21C 1.399(9) . ?
Cl3C O22C 1.463(10) . ?
Cl3C O23C 1.393(8) . ?
Cl3C O24C 1.452(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O5 78.03(7) . . ?
O1 Er1 O6 147.19(7) . . ?
O1 Er1 O9 72.13(7) . . ?
O1 Er1 O10 90.68(7) . . ?
O1 Er1 N1 65.12(7) . . ?
O1 Er1 N2 135.42(8) . . ?
O1 Er1 N3 76.80(8) . . ?
O2 Er1 O1 129.89(7) . . ?
O2 Er1 O5 87.94(7) . . ?
O2 Er1 O6 74.57(7) . . ?
O2 Er1 O9 146.82(8) . . ?
O2 Er1 O10 79.05(7) . . ?
O2 Er1 N1 65.10(7) . . ?
O2 Er1 N2 75.74(7) . . ?
O2 Er1 N3 136.66(8) . . ?
O5 Er1 O6 129.96(7) . . ?
O5 Er1 O9 71.55(8) . . ?
O5 Er1 O10 151.16(7) . . ?
O5 Er1 N1 79.70(7) . . ?
O5 Er1 N2 65.93(8) . . ?
O5 Er1 N3 134.66(8) . . ?
O6 Er1 O9 98.53(7) . . ?
O6 Er1 N1 128.91(7) . . ?
O6 Er1 N2 64.40(7) . . ?
O6 Er1 N3 70.88(8) . . ?
O9 Er1 N1 132.32(8) . . ?
O9 Er1 N2 72.17(8) . . ?
O9 Er1 N3 65.09(8) . . ?
O10 Er1 O6 71.19(7) . . ?
O10 Er1 O9 130.30(7) . . ?
O10 Er1 N1 71.49(7) . . ?
O10 Er1 N2 133.18(8) . . ?
O10 Er1 N3 65.66(8) . . ?
N2 Er1 N1 128.23(8) . . ?
N3 Er1 N1 121.13(8) . . ?
N3 Er1 N2 110.52(8) . . ?
C3 O1 Er1 121.72(19) . . ?
C9 O2 Er1 122.05(19) . . ?
C9 O3 C10 117.2(2) . . ?
C3 O4 C2 117.2(3) . . ?
C14 O5 Er1 119.8(2) . . ?
C20 O6 Er1 123.22(19) . . ?
C14 O7 C13 118.3(3) . . ?
C20 O8 C21 114.6(2) . . ?
C25 O9 Er1 121.4(2) . . ?
C31 O10 Er1 120.68(18) . . ?
C25 O11 C24 117.3(3) . . ?
C31 O12 C32 117.8(2) . . ?
C4 N1 Er1 120.64(18) . . ?
C4 N1 C8 118.6(2) . . ?
C8 N1 Er1 120.52(18) . . ?
C15 N2 Er1 118.9(2) . . ?
C15 N2 C19 119.1(3) . . ?
C19 N2 Er1 121.8(2) . . ?
C26 N3 Er1 120.9(2) . . ?
C30 N3 Er1 119.33(19) . . ?
C30 N3 C26 119.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O4 C2 H2A 110.2 . . ?
O4 C2 H2B 110.2 . . ?
C1 C2 O4 107.6(3) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 O4 125.1(3) . . ?
O1 C3 C4 121.1(3) . . ?
O4 C3 C4 113.7(3) . . ?
N1 C4 C3 111.0(2) . . ?
N1 C4 C5 123.2(3) . . ?
C5 C4 C3 125.8(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
N1 C8 C7 122.7(3) . . ?
N1 C8 C9 111.4(2) . . ?
C7 C8 C9 125.8(3) . . ?
O2 C9 O3 125.4(3) . . ?
O2 C9 C8 120.3(3) . . ?
O3 C9 C8 114.4(2) . . ?
O3 C10 H10A 109.7 . . ?
O3 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 O3 109.9(3) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
O7 C13 C12 107.9(3) . . ?
O7 C13 H13A 110.1 . . ?
O7 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O5 C14 O7 125.9(3) . . ?
O5 C14 C15 120.9(3) . . ?
O7 C14 C15 113.2(3) . . ?
N2 C15 C14 112.0(3) . . ?
N2 C15 C16 122.5(3) . . ?
C16 C15 C14 125.5(3) . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.6(3) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
N2 C19 C18 122.3(3) . . ?
N2 C19 C20 110.9(3) . . ?
C18 C19 C20 126.8(3) . . ?
O6 C20 O8 124.1(3) . . ?
O6 C20 C19 119.5(3) . . ?
O8 C20 C19 116.3(3) . . ?
O8 C21 H21A 110.0 . . ?
O8 C21 H21B 110.0 . . ?
O8 C21 C22 108.4(3) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
O11 C24 H24A 109.6 . . ?
O11 C24 H24B 109.6 . . ?
C23 C24 O11 110.3(4) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O9 C25 O11 124.1(3) . . ?
O9 C25 C26 120.4(3) . . ?
O11 C25 C26 115.4(3) . . ?
N3 C26 C25 111.7(3) . . ?
N3 C26 C27 122.3(3) . . ?
C27 C26 C25 126.0(3) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.9(3) . . ?
C30 C29 H29 121.1 . . ?
N3 C30 C29 122.6(3) . . ?
N3 C30 C31 112.3(2) . . ?
C29 C30 C31 125.1(3) . . ?
O10 C31 O12 125.8(3) . . ?
O10 C31 C30 120.6(3) . . ?
O12 C31 C30 113.6(3) . . ?
O12 C32 H32A 109.3 . . ?
O12 C32 H32B 109.3 . . ?
O12 C32 C33 111.4(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O14 Cl1 O13 108.35(19) . . ?
O15 Cl1 O13 110.4(2) . . ?
O15 Cl1 O14 110.1(3) . . ?
O15 Cl1 O16 109.5(3) . . ?
O16 Cl1 O13 109.77(19) . . ?
O16 Cl1 O14 108.8(3) . . ?
O17 Cl2 O18 110.13(18) . . ?
O19 Cl2 O17 110.4(3) . . ?
O19 Cl2 O18 109.1(2) . . ?
O19 Cl2 O20 109.7(4) . . ?
O20 Cl2 O17 107.5(2) . . ?
O20 Cl2 O18 110.0(2) . . ?
O21A Cl3A O22A 109.1(6) . . ?
O21A Cl3A O23A 105.8(6) . . ?
O22A Cl3A O23A 106.9(6) . . ?
O24A Cl3A O21A 116.3(7) . . ?
O24A Cl3A O22A 109.5(6) . . ?
O24A Cl3A O23A 108.8(6) . . ?
O22B Cl3B O21B 111.1(5) . . ?
O22B Cl3B O24B 110.4(6) . . ?
O23B Cl3B O21B 109.7(6) . . ?
O23B Cl3B O22B 110.1(5) . . ?
O23B Cl3B O24B 113.7(6) . . ?
O24B Cl3B O21B 101.5(6) . . ?
O21C Cl3C O22C 108.6(8) . . ?
O21C Cl3C O24C 108.5(8) . . ?
O23C Cl3C O21C 118.7(7) . . ?
O23C Cl3C O22C 110.2(8) . . ?
O23C Cl3C O24C 110.2(8) . . ?
O24C Cl3C O22C 98.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C3 O4 -178.4(2) . . . . ?
Er1 O1 C3 C4 -0.9(4) . . . . ?
Er1 O2 C9 O3 -171.3(2) . . . . ?
Er1 O2 C9 C8 7.2(4) . . . . ?
Er1 O5 C14 O7 -162.2(3) . . . . ?
Er1 O5 C14 C15 17.7(4) . . . . ?
Er1 O6 C20 O8 175.7(2) . . . . ?
Er1 O6 C20 C19 -2.9(3) . . . . ?
Er1 O9 C25 O11 -174.5(3) . . . . ?
Er1 O9 C25 C26 3.0(4) . . . . ?
Er1 O10 C31 O12 -174.8(2) . . . . ?
Er1 O10 C31 C30 6.0(4) . . . . ?
Er1 N1 C4 C3 7.1(3) . . . . ?
Er1 N1 C4 C5 -175.2(2) . . . . ?
Er1 N1 C8 C7 175.4(2) . . . . ?
Er1 N1 C8 C9 -5.2(3) . . . . ?
Er1 N2 C15 C14 -5.1(3) . . . . ?
Er1 N2 C15 C16 176.2(2) . . . . ?
Er1 N2 C19 C18 -178.4(2) . . . . ?
Er1 N2 C19 C20 0.6(3) . . . . ?
Er1 N3 C26 C25 8.7(4) . . . . ?
Er1 N3 C26 C27 -170.0(3) . . . . ?
Er1 N3 C30 C29 169.3(2) . . . . ?
Er1 N3 C30 C31 -11.7(3) . . . . ?
O1 C3 C4 N1 -4.2(4) . . . . ?
O1 C3 C4 C5 178.2(3) . . . . ?
O4 C3 C4 N1 173.6(3) . . . . ?
O4 C3 C4 C5 -4.0(4) . . . . ?
O5 C14 C15 N2 -8.1(4) . . . . ?
O5 C14 C15 C16 170.5(3) . . . . ?
O7 C14 C15 N2 171.8(3) . . . . ?
O7 C14 C15 C16 -9.5(5) . . . . ?
O9 C25 C26 N3 -7.6(4) . . . . ?
O9 C25 C26 C27 171.0(3) . . . . ?
O11 C25 C26 N3 170.1(3) . . . . ?
O11 C25 C26 C27 -11.3(5) . . . . ?
N1 C4 C5 C6 0.0(5) . . . . ?
N1 C8 C9 O2 -1.1(4) . . . . ?
N1 C8 C9 O3 177.6(2) . . . . ?
N2 C15 C16 C17 2.0(5) . . . . ?
N2 C19 C20 O6 1.5(4) . . . . ?
N2 C19 C20 O8 -177.3(2) . . . . ?
N3 C26 C27 C28 0.7(5) . . . . ?
N3 C30 C31 O10 3.9(4) . . . . ?
N3 C30 C31 O12 -175.4(2) . . . . ?
C2 O4 C3 O1 -1.9(5) . . . . ?
C2 O4 C3 C4 -179.6(3) . . . . ?
C3 O4 C2 C1 164.7(4) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
C4 N1 C8 C7 1.2(4) . . . . ?
C4 N1 C8 C9 -179.4(2) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 N1 -0.3(5) . . . . ?
C6 C7 C8 C9 -179.6(3) . . . . ?
C7 C8 C9 O2 178.3(3) . . . . ?
C7 C8 C9 O3 -3.1(4) . . . . ?
C8 N1 C4 C3 -178.7(2) . . . . ?
C8 N1 C4 C5 -1.1(4) . . . . ?
C9 O3 C10 C11 101.6(4) . . . . ?
C10 O3 C9 O2 -1.1(5) . . . . ?
C10 O3 C9 C8 -179.7(3) . . . . ?
C13 O7 C14 O5 -1.5(5) . . . . ?
C13 O7 C14 C15 178.6(3) . . . . ?
C14 O7 C13 C12 -87.0(4) . . . . ?
C14 C15 C16 C17 -176.5(3) . . . . ?
C15 N2 C19 C18 -2.8(4) . . . . ?
C15 N2 C19 C20 176.2(2) . . . . ?
C15 C16 C17 C18 -2.3(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 N2 2.5(5) . . . . ?
C17 C18 C19 C20 -176.4(3) . . . . ?
C18 C19 C20 O6 -179.6(3) . . . . ?
C18 C19 C20 O8 1.7(4) . . . . ?
C19 N2 C15 C14 179.2(2) . . . . ?
C19 N2 C15 C16 0.5(4) . . . . ?
C20 O8 C21 C22 170.4(3) . . . . ?
C21 O8 C20 O6 0.7(4) . . . . ?
C21 O8 C20 C19 179.4(3) . . . . ?
C24 O11 C25 O9 1.3(6) . . . . ?
C24 O11 C25 C26 -176.3(3) . . . . ?
C25 O11 C24 C23 -79.4(5) . . . . ?
C25 C26 C27 C28 -177.7(3) . . . . ?
C26 N3 C30 C29 -1.5(5) . . . . ?
C26 N3 C30 C31 177.6(3) . . . . ?
C26 C27 C28 C29 -1.3(6) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 N3 0.9(5) . . . . ?
C28 C29 C30 C31 -178.0(3) . . . . ?
C29 C30 C31 O10 -177.0(3) . . . . ?
C29 C30 C31 O12 3.7(4) . . . . ?
C30 N3 C26 C25 179.3(3) . . . . ?
C30 N3 C26 C27 0.7(5) . . . . ?
C31 O12 C32 C33 78.0(4) . . . . ?
C32 O12 C31 O10 -2.1(4) . . . . ?
C32 O12 C31 C30 177.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_Er(dpa-amide)3
_database_code_depnum_ccdc_archive 'CCDC 2059293'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;University of Geneva
Switzerland
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 Er N9 O6, 3(Cl O4)'
_chemical_formula_sum            'C45 H69 Cl3 Er N9 O18'
_chemical_formula_weight         1297.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H69 Cl3 Er N9 O18'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.27946(12)
_cell_length_b                   12.89607(10)
_cell_length_c                   36.97997(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.5950(4)
_cell_angle_gamma                90
_cell_volume                     11097.58(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    44174
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.6700
_cell_measurement_theta_min      2.3830
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0272
0 0 1 0.0472
-2 -1 1 0.0350
1 0 1 0.0397
3 2 -4 0.0323
-1 1 -5 0.0272
-5 1 1 0.0659
0 1 -1 0.0361
4 -2 -5 0.0469
1 1 5 0.0443

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.0000 -0.9999 0.0243 -0.0312 0.0130
-0.0001 0.0000 0.9999 -0.0243 0.0312 -0.0130
-2.0001 -0.9992 1.0008 0.0364 0.1301 0.1223
0.9989 0.0001 1.0004 -0.0087 0.0195 -0.0762
3.0013 1.9983 -4.0019 -0.0397 -0.3109 -0.1553
-0.9967 0.9988 -5.0019 0.0141 -0.2197 0.1195
-4.9934 0.9984 0.9953 -0.1944 0.0143 0.2944
0.0020 0.9990 -1.0018 -0.0676 -0.1067 0.0042
3.9929 -1.9975 -4.9934 0.3682 -0.0518 -0.1704
1.0004 0.9992 4.9979 -0.1981 0.0687 -0.1371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            60481
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.803
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 107.00   0.50    1.00    --   75.13  30.00-150.00   62
  2  ω     86.00 114.00   0.50    1.00    --   81.25  72.00  72.82   56
  3  ω     97.00 123.00   0.50    1.00    --   81.25  64.00 124.36   52
  4  ω     93.00 126.00   0.50    1.00    --   81.25  55.00 154.23   66
  5  ω     96.00 122.00   0.50    1.00    --   77.04  30.00 120.00   52
  6  ω     83.00 108.00   0.50    1.00    --   81.25  23.00  17.47   50
  7  ω     78.00 103.00   0.50    1.00    --   77.04  30.00 -90.00   50
  8  ω     79.00 110.00   0.50    1.00    --   75.13  30.00 -90.00   62
  9  ω     94.00 130.00   0.50    1.00    --   81.25  20.00 -24.71   72
 10  ω     50.00  83.00   0.50    1.00    --   81.25  12.00 -58.42   66
 11  ω     52.00  89.00   0.50    1.00    --   81.25  20.00 -24.71   74
 12  ω     42.00  67.00   0.50    1.00    --   81.25   1.00  71.34   50
 13  ω     72.00 122.00   0.50    1.00    --   81.25   1.00  71.34  100
 14  ω    -35.00  -8.00   0.50    1.00    --  -57.24  30.00-150.00   54
 15  ω    -34.00  -8.00   0.50    1.00    --  -57.24  30.00-120.00   52
 16  ω    -35.00 -10.00   0.50    1.00    --  -57.24  30.00 -60.00   50
 17  ω    -67.00 -14.00   0.50    1.00    --  -57.24 124.00-101.00  106
 18  ω    -62.00 -36.00   0.50    1.00    --  -57.24 146.00  64.00   52
 19  ω     90.00 117.00   0.50    1.00    --   81.25  -1.00 -22.24   54
 20  ω     41.00  73.00   0.50    1.00    --   81.25  -1.00 -22.24   64
 21  ω     46.00  75.00   0.50    1.00    --   81.25 -77.00-155.75   58
 22  ω     44.00  69.00   0.50    1.00    --   81.25 -77.00 -52.84   50
 23  ω     43.00  69.00   0.50    1.00    --   81.25 -72.00 -39.16   52
 24  ω     48.00  74.00   0.50    1.00    --   81.25 -91.00 -89.52   52
 25  ω     75.00 113.00   0.50    1.00    --   81.25-129.00-165.27   76
 26  ω     45.00  71.00   0.50    1.00    --   81.25-129.00-165.27   52
 27  ω     84.00 111.00   0.50    1.00    --   81.25-124.00 -51.48   54
 28  ω     51.00  76.00   0.50    1.00    --   60.61-146.00  14.00   50
 29  ω     58.00  83.00   0.50    1.00    --   75.13-146.00  14.00   50
 30  ω     69.00 116.00   0.50    1.00    --   77.04-146.00  14.00   94
 31  ω     53.00 107.00   0.50    1.00    --   81.25-128.00  63.19  108
 32  ω     57.00  83.00   0.50    1.00    --   81.25-124.00 -51.48   52
 33  ω     36.00  72.00   0.50    1.00    --   77.04-124.00-179.00   72
 34  ω     69.00 105.00   0.50    1.00    --   75.13-124.00-179.00   72
 35  ω     52.00 105.00   0.50    1.00    --   81.25-115.00-146.01  106
 36  ω     62.00  87.00   0.50    1.00    --   60.61-124.00-179.00   50
 37  ω     85.00 110.00   0.50    1.00    --   81.25-121.00-101.03   50
 38  ω     40.00  68.00   0.50    1.00    --   81.25-121.00-101.03   56
 39  ω     55.00  94.00   0.50    1.00    --   81.25-113.00 -43.04   78
 40  ω     44.00  83.00   0.50    1.00    --   75.13 -94.00   0.00   78
 41  ω     49.00  91.00   0.50    1.00    --   81.25-123.00 141.89   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0156625000
_diffrn_orient_matrix_UB_12      -0.0921507000
_diffrn_orient_matrix_UB_13      -0.0243487000
_diffrn_orient_matrix_UB_21      -0.0117359000
_diffrn_orient_matrix_UB_22      -0.0754830000
_diffrn_orient_matrix_UB_23      0.0311842000
_diffrn_orient_matrix_UB_31      -0.0632967000
_diffrn_orient_matrix_UB_32      -0.0087062000
_diffrn_orient_matrix_UB_33      -0.0130117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10652
_reflns_number_total             11246
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+34.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C45B) = Uanis(C45A)
3. Others
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(O17B)=Sof(O18B)=1-FVAR(2)
 Sof(O17A)=Sof(O18A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C12(H12A,H12B), C14(H14A,H14B), C22(H22A,H22B),
 C24(H24A,H24B), C27(H27A,H27B), C29(H29A,H29B), C37(H37A,H37B), C39(H39A,H39B),
  C42(H42A,H42B), C44(H44A,H44B), C44(H44C,H44D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C17(H17), C18(H18), C19(H19), C32(H32), C33(H33),
 C34(H34)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C),
 C45A(H45A,H45B,H45C), C45B(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.25058(2) 0.20634(2) 0.37389(2) 0.02052(5) Uani 1 1 d . . . . .
O1 O 0.18409(7) 0.06808(13) 0.38081(4) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.25528(7) 0.33484(13) 0.32921(4) 0.0257(3) Uani 1 1 d . . . . .
O3 O 0.25431(8) 0.16743(14) 0.43678(5) 0.0289(4) Uani 1 1 d . . . . .
O4 O 0.29608(7) 0.11844(14) 0.32728(4) 0.0270(4) Uani 1 1 d . . . . .
O5 O 0.34687(7) 0.25813(13) 0.38315(4) 0.0251(3) Uani 1 1 d . . . . .
O6 O 0.16586(7) 0.29030(13) 0.38798(5) 0.0288(4) Uani 1 1 d . . . . .
N1 N 0.17813(8) 0.18763(15) 0.32328(5) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.12172(9) -0.04829(16) 0.35644(6) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.24013(9) 0.38773(17) 0.27140(6) 0.0281(4) Uani 1 1 d . . . . .
N4 N 0.30571(8) 0.04946(16) 0.39223(5) 0.0243(4) Uani 1 1 d . . . . .
N5 N 0.38603(9) 0.07391(18) 0.31341(6) 0.0317(5) Uani 1 1 d . . . . .
N6 N 0.22641(10) 0.03677(19) 0.47270(6) 0.0344(5) Uani 1 1 d . . . . .
N7 N 0.26385(8) 0.38096(15) 0.40322(5) 0.0218(4) Uani 1 1 d . . . . .
N8 N 0.41395(8) 0.35146(17) 0.41390(6) 0.0262(4) Uani 1 1 d . . . . .
N9 N 0.11496(9) 0.40991(19) 0.41758(7) 0.0391(6) Uani 1 1 d . . . . .
C1 C 0.17156(10) 0.26882(18) 0.30092(6) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.11861(11) 0.29347(19) 0.28490(7) 0.0284(5) Uani 1 1 d . . . . .
H2 H 0.114403 0.352735 0.269804 0.034 Uiso 1 1 calc R U . . .
C3 C 0.07224(11) 0.2301(2) 0.29138(7) 0.0314(5) Uani 1 1 d . . . . .
H3 H 0.035491 0.246080 0.281040 0.038 Uiso 1 1 calc R U . . .
C4 C 0.07946(11) 0.1428(2) 0.31307(7) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.048330 0.097177 0.317292 0.036 Uiso 1 1 calc R U . . .
C5 C 0.13371(10) 0.12451(18) 0.32839(6) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.14780(10) 0.04336(18) 0.35664(6) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.13191(11) -0.1174(2) 0.38780(7) 0.0309(5) Uani 1 1 d . . . . .
H7A H 0.099581 -0.167013 0.389192 0.037 Uiso 1 1 calc R U . . .
H7B H 0.132613 -0.075377 0.410203 0.037 Uiso 1 1 calc R U . . .
C8 C 0.18735(12) -0.1773(2) 0.38592(8) 0.0350(6) Uani 1 1 d . . . . .
H8A H 0.186583 -0.220504 0.364117 0.053 Uiso 1 1 calc R U . . .
H8B H 0.191851 -0.221519 0.407356 0.053 Uiso 1 1 calc R U . . .
H8C H 0.219660 -0.128707 0.385062 0.053 Uiso 1 1 calc R U . . .
C9 C 0.09334(11) -0.0945(2) 0.32413(7) 0.0324(6) Uani 1 1 d . . . . .
H9A H 0.112733 -0.160673 0.318518 0.039 Uiso 1 1 calc R U . . .
H9B H 0.098299 -0.047318 0.303335 0.039 Uiso 1 1 calc R U . . .
C10 C 0.02961(13) -0.1152(3) 0.32827(10) 0.0507(8) Uani 1 1 d . . . . .
H10A H 0.012599 -0.136932 0.304935 0.076 Uiso 1 1 calc R U . . .
H10B H 0.010650 -0.051862 0.336384 0.076 Uiso 1 1 calc R U . . .
H10C H 0.024469 -0.170319 0.346149 0.076 Uiso 1 1 calc R U . . .
C11 C 0.22546(10) 0.33392(18) 0.30051(6) 0.0245(5) Uani 1 1 d . . . . .
C12 C 0.28847(12) 0.4612(2) 0.27458(8) 0.0359(6) Uani 1 1 d . . . . .
H12A H 0.319985 0.437051 0.259248 0.043 Uiso 1 1 calc R U . . .
H12B H 0.303115 0.462481 0.299966 0.043 Uiso 1 1 calc R U . . .
C13 C 0.27119(14) 0.5702(2) 0.26324(9) 0.0413(7) Uani 1 1 d . . . . .
H13A H 0.304189 0.616832 0.266477 0.062 Uiso 1 1 calc R U . . .
H13B H 0.239716 0.594243 0.278182 0.062 Uiso 1 1 calc R U . . .
H13C H 0.258509 0.570016 0.237749 0.062 Uiso 1 1 calc R U . . .
C14 C 0.21182(12) 0.3758(2) 0.23541(7) 0.0305(5) Uani 1 1 d . . . . .
H14A H 0.188099 0.437922 0.230113 0.037 Uiso 1 1 calc R U . . .
H14B H 0.185823 0.315039 0.235836 0.037 Uiso 1 1 calc R U . . .
C15 C 0.25429(14) 0.3614(2) 0.20546(8) 0.0418(7) Uani 1 1 d . . . . .
H15A H 0.233464 0.343950 0.182873 0.063 Uiso 1 1 calc R U . . .
H15B H 0.280936 0.305081 0.211930 0.063 Uiso 1 1 calc R U . . .
H15C H 0.275920 0.425726 0.202212 0.063 Uiso 1 1 calc R U . . .
C16 C 0.34121(10) 0.0060(2) 0.36888(7) 0.0274(5) Uani 1 1 d . . . . .
C17 C 0.36904(12) -0.0870(2) 0.37687(8) 0.0366(6) Uani 1 1 d . . . . .
H17 H 0.391911 -0.120385 0.359457 0.044 Uiso 1 1 calc R U . . .
C18 C 0.36255(13) -0.1297(2) 0.41086(8) 0.0399(7) Uani 1 1 d . . . . .
H18 H 0.382049 -0.192112 0.417190 0.048 Uiso 1 1 calc R U . . .
C19 C 0.32784(12) -0.0820(2) 0.43564(8) 0.0347(6) Uani 1 1 d . . . . .
H19 H 0.324282 -0.109279 0.459347 0.042 Uiso 1 1 calc R U . . .
C20 C 0.29820(11) 0.0072(2) 0.42482(7) 0.0274(5) Uani 1 1 d . . . . .
C21 C 0.25743(11) 0.0738(2) 0.44599(6) 0.0272(5) Uani 1 1 d . . . . .
C22 C 0.18925(16) 0.1098(3) 0.49176(8) 0.0506(8) Uani 1 1 d . . . . .
H22A H 0.209334 0.177138 0.494462 0.061 Uiso 1 1 calc R U . . .
H22B H 0.182231 0.082718 0.516294 0.061 Uiso 1 1 calc R U . . .
C23 C 0.13261(17) 0.1267(3) 0.47221(11) 0.0656(11) Uani 1 1 d . . . . .
H23A H 0.139327 0.149358 0.447391 0.098 Uiso 1 1 calc R U . . .
H23B H 0.110784 0.180018 0.484784 0.098 Uiso 1 1 calc R U . . .
H23C H 0.110769 0.061724 0.471707 0.098 Uiso 1 1 calc R U . . .
C24 C 0.21583(13) -0.0739(2) 0.48010(7) 0.0352(6) Uani 1 1 d . . . . .
H24A H 0.230792 -0.115971 0.460036 0.042 Uiso 1 1 calc R U . . .
H24B H 0.173883 -0.085914 0.480947 0.042 Uiso 1 1 calc R U . . .
C25 C 0.24377(15) -0.1095(3) 0.51527(8) 0.0486(8) Uani 1 1 d . . . . .
H25A H 0.285651 -0.106871 0.513372 0.073 Uiso 1 1 calc R U . . .
H25B H 0.231886 -0.180844 0.520346 0.073 Uiso 1 1 calc R U . . .
H25C H 0.231918 -0.064003 0.534925 0.073 Uiso 1 1 calc R U . . .
C26 C 0.34139(11) 0.06900(19) 0.33453(7) 0.0263(5) Uani 1 1 d . . . . .
C27 C 0.44377(12) 0.0322(2) 0.32182(9) 0.0404(7) Uani 1 1 d . . . . .
H27A H 0.446160 0.011788 0.347626 0.048 Uiso 1 1 calc R U . . .
H27B H 0.472627 0.087204 0.318036 0.048 Uiso 1 1 calc R U . . .
C28 C 0.45808(16) -0.0607(3) 0.29871(11) 0.0552(9) Uani 1 1 d . . . . .
H28A H 0.457326 -0.040353 0.273172 0.083 Uiso 1 1 calc R U . . .
H28B H 0.429713 -0.115611 0.302388 0.083 Uiso 1 1 calc R U . . .
H28C H 0.496468 -0.086375 0.305615 0.083 Uiso 1 1 calc R U . . .
C29 C 0.38175(13) 0.1392(2) 0.28059(8) 0.0395(7) Uani 1 1 d . . . . .
H29A H 0.342219 0.134902 0.270120 0.047 Uiso 1 1 calc R U . . .
H29B H 0.408394 0.112383 0.262397 0.047 Uiso 1 1 calc R U . . .
C30 C 0.39611(16) 0.2511(3) 0.28871(11) 0.0577(9) Uani 1 1 d . . . . .
H30A H 0.393738 0.291535 0.266278 0.087 Uiso 1 1 calc R U . . .
H30B H 0.435157 0.255612 0.299199 0.087 Uiso 1 1 calc R U . . .
H30C H 0.368768 0.278799 0.305917 0.087 Uiso 1 1 calc R U . . .
C31 C 0.21724(10) 0.44188(19) 0.40197(6) 0.0233(5) Uani 1 1 d . . . . .
C32 C 0.22087(11) 0.54716(19) 0.39453(7) 0.0273(5) Uani 1 1 d . . . . .
H32 H 0.187308 0.588907 0.392576 0.033 Uiso 1 1 calc R U . . .
C33 C 0.27515(11) 0.5897(2) 0.39002(7) 0.0301(5) Uani 1 1 d . . . . .
H33 H 0.278906 0.660962 0.383960 0.036 Uiso 1 1 calc R U . . .
C34 C 0.32372(11) 0.5283(2) 0.39437(7) 0.0277(5) Uani 1 1 d . . . . .
H34 H 0.361094 0.557426 0.393097 0.033 Uiso 1 1 calc R U . . .
C35 C 0.31625(10) 0.42335(19) 0.40061(6) 0.0218(4) Uani 1 1 d . . . . .
C36 C 0.36170(10) 0.34022(19) 0.39912(6) 0.0234(5) Uani 1 1 d . . . . .
C37 C 0.43305(11) 0.4377(2) 0.43765(7) 0.0315(6) Uani 1 1 d . . . . .
H37A H 0.449143 0.408628 0.460549 0.038 Uiso 1 1 calc R U . . .
H37B H 0.399305 0.480490 0.443596 0.038 Uiso 1 1 calc R U . . .
C38 C 0.47790(12) 0.5065(2) 0.42080(8) 0.0386(6) Uani 1 1 d . . . . .
H38A H 0.462212 0.536077 0.398201 0.058 Uiso 1 1 calc R U . . .
H38B H 0.512113 0.465285 0.415726 0.058 Uiso 1 1 calc R U . . .
H38C H 0.488354 0.562630 0.437600 0.058 Uiso 1 1 calc R U . . .
C39 C 0.45418(11) 0.2636(2) 0.41077(8) 0.0347(6) Uani 1 1 d . . . . .
H39A H 0.494067 0.288946 0.414329 0.042 Uiso 1 1 calc R U . . .
H39B H 0.450461 0.233824 0.386132 0.042 Uiso 1 1 calc R U . . .
C40 C 0.44259(14) 0.1797(3) 0.43834(10) 0.0478(8) Uani 1 1 d . . . . .
H40A H 0.469485 0.122187 0.435170 0.072 Uiso 1 1 calc R U . . .
H40B H 0.403103 0.154508 0.434907 0.072 Uiso 1 1 calc R U . . .
H40C H 0.447692 0.208262 0.462782 0.072 Uiso 1 1 calc R U . . .
C41 C 0.16298(10) 0.3777(2) 0.40261(7) 0.0264(5) Uani 1 1 d . . . . .
C42 C 0.10932(13) 0.5012(2) 0.44112(9) 0.0405(7) Uani 1 1 d . . . . .
H42A H 0.079144 0.547641 0.430902 0.049 Uiso 1 1 calc R U . . .
H42B H 0.146028 0.540009 0.441976 0.049 Uiso 1 1 calc R U . . .
C43 C 0.0940(2) 0.4699(3) 0.47894(13) 0.0901(18) Uani 1 1 d . . . . .
H43A H 0.056479 0.435357 0.478309 0.135 Uiso 1 1 calc R U . . .
H43B H 0.092269 0.531766 0.494273 0.135 Uiso 1 1 calc R U . . .
H43C H 0.123238 0.422308 0.488820 0.135 Uiso 1 1 calc R U . . .
C44 C 0.06328(14) 0.3425(3) 0.41311(13) 0.0641(12) Uani 1 1 d . . . . .
H44A H 0.071991 0.284934 0.396412 0.077 Uiso 0.439(12) 1 calc R U P A 1
H44B H 0.054107 0.311884 0.436819 0.077 Uiso 0.439(12) 1 calc R U P A 1
H44C H 0.074903 0.268886 0.411141 0.077 Uiso 0.561(12) 1 calc R U P A 2
H44D H 0.038329 0.349850 0.434206 0.077 Uiso 0.561(12) 1 calc R U P A 2
C45A C 0.0141(6) 0.3984(11) 0.3992(5) 0.084(2) Uani 0.439(12) 1 d . . P A 1
H45A H 0.002499 0.450138 0.416982 0.126 Uiso 0.439(12) 1 calc R U P A 1
H45B H -0.017644 0.349947 0.394463 0.126 Uiso 0.439(12) 1 calc R U P A 1
H45C H 0.023911 0.433319 0.376653 0.126 Uiso 0.439(12) 1 calc R U P A 1
C45B C 0.0345(5) 0.3734(9) 0.3822(4) 0.084(2) Uani 0.561(12) 1 d . . P A 2
H45D H 0.022433 0.445824 0.384678 0.126 Uiso 0.561(12) 1 calc R U P A 2
H45E H 0.000586 0.329513 0.378084 0.126 Uiso 0.561(12) 1 calc R U P A 2
H45F H 0.059893 0.367145 0.361579 0.126 Uiso 0.561(12) 1 calc R U P A 2
Cl1 Cl 0.09074(3) 0.15206(6) 0.17807(2) 0.03811(15) Uani 1 1 d . . . . .
O7 O 0.05275(14) 0.1890(3) 0.15035(8) 0.0786(9) Uani 1 1 d . . . . .
O8 O 0.06704(16) 0.1702(3) 0.21221(8) 0.0918(11) Uani 1 1 d . . . . .
O9 O 0.14379(12) 0.2039(2) 0.17535(11) 0.0823(10) Uani 1 1 d . . . . .
O10 O 0.09926(13) 0.0431(2) 0.17395(8) 0.0663(7) Uani 1 1 d . . . . .
Cl2 Cl 0.07995(3) 0.78286(6) 0.50173(2) 0.04320(16) Uani 1 1 d . . . . .
O11 O 0.03656(14) 0.7165(3) 0.51419(10) 0.0922(11) Uani 1 1 d . . . . .
O12 O 0.05847(16) 0.8648(3) 0.48122(13) 0.1206(16) Uani 1 1 d . . . . .
O13 O 0.11157(13) 0.8257(3) 0.53204(8) 0.0734(8) Uani 1 1 d . . . . .
O14 O 0.12102(18) 0.7265(3) 0.48174(12) 0.1106(15) Uani 1 1 d . . . . .
Cl3 Cl 0.10813(3) 0.59710(6) 0.32387(2) 0.04324(17) Uani 1 1 d . . . . .
O15 O 0.15548(11) 0.6584(2) 0.31422(8) 0.0662(8) Uani 1 1 d . . . . .
O16 O 0.08728(11) 0.6293(2) 0.35819(6) 0.0540(6) Uani 1 1 d . . . . .
O17A O 0.0683(3) 0.5606(15) 0.29693(19) 0.060(4) Uani 0.40(2) 1 d . . P B 1
O18A O 0.1442(7) 0.4954(9) 0.3307(2) 0.063(3) Uani 0.40(2) 1 d . . P B 1
O17B O 0.0628(2) 0.6385(12) 0.29834(13) 0.071(3) Uani 0.60(2) 1 d . . P B 2
O18B O 0.1133(6) 0.4952(6) 0.3230(4) 0.094(4) Uani 0.60(2) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.3796(16) . ?
Er1 O2 2.3449(17) . ?
Er1 O3 2.3783(17) . ?
Er1 O4 2.3406(16) . ?
Er1 O5 2.3549(16) . ?
Er1 O6 2.3217(17) . ?
Er1 N1 2.496(2) . ?
Er1 N4 2.480(2) . ?
Er1 N7 2.515(2) . ?
O1 C6 1.254(3) . ?
O2 C11 1.252(3) . ?
O3 C21 1.257(3) . ?
O4 C26 1.255(3) . ?
O5 C36 1.256(3) . ?
O6 C41 1.252(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.334(3) . ?
N2 C6 1.329(3) . ?
N2 C7 1.477(3) . ?
N2 C9 1.475(3) . ?
N3 C11 1.333(3) . ?
N3 C12 1.473(3) . ?
N3 C14 1.477(3) . ?
N4 C16 1.335(3) . ?
N4 C20 1.339(3) . ?
N5 C26 1.319(3) . ?
N5 C27 1.473(3) . ?
N5 C29 1.478(4) . ?
N6 C21 1.328(3) . ?
N6 C22 1.472(4) . ?
N6 C24 1.476(3) . ?
N7 C31 1.339(3) . ?
N7 C35 1.343(3) . ?
N8 C36 1.327(3) . ?
N8 C37 1.478(3) . ?
N8 C39 1.477(3) . ?
N9 C41 1.328(3) . ?
N9 C42 1.472(3) . ?
N9 C44 1.490(4) . ?
C1 C2 1.390(4) . ?
C1 C11 1.510(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 C6 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.391(4) . ?
C16 C26 1.508(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 C21 1.514(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.502(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.388(3) . ?
C31 C41 1.511(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C35 C36 1.508(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.517(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.516(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.508(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45A 1.436(15) . ?
C44 C45B 1.370(12) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
Cl1 O7 1.418(3) . ?
Cl1 O8 1.411(3) . ?
Cl1 O9 1.410(3) . ?
Cl1 O10 1.427(3) . ?
Cl2 O11 1.411(3) . ?
Cl2 O12 1.386(3) . ?
Cl2 O13 1.435(3) . ?
Cl2 O14 1.424(3) . ?
Cl3 O15 1.410(2) . ?
Cl3 O16 1.433(2) . ?
Cl3 O17A 1.422(8) . ?
Cl3 O18A 1.574(9) . ?
Cl3 O17B 1.495(8) . ?
Cl3 O18B 1.320(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 N1 65.18(6) . . ?
O1 Er1 N4 72.10(6) . . ?
O1 Er1 N7 134.19(6) . . ?
O2 Er1 O1 130.43(6) . . ?
O2 Er1 O3 146.82(6) . . ?
O2 Er1 O5 80.75(6) . . ?
O2 Er1 N1 65.40(6) . . ?
O2 Er1 N4 137.33(6) . . ?
O2 Er1 N7 70.34(6) . . ?
O3 Er1 O1 75.10(6) . . ?
O3 Er1 N1 135.91(6) . . ?
O3 Er1 N4 63.64(6) . . ?
O3 Er1 N7 76.50(6) . . ?
O4 Er1 O1 91.45(6) . . ?
O4 Er1 O2 78.02(6) . . ?
O4 Er1 O3 127.80(6) . . ?
O4 Er1 O5 78.23(6) . . ?
O4 Er1 N1 73.22(6) . . ?
O4 Er1 N4 64.22(6) . . ?
O4 Er1 N7 134.31(6) . . ?
O5 Er1 O1 144.71(6) . . ?
O5 Er1 O3 84.77(6) . . ?
O5 Er1 N1 139.21(6) . . ?
O5 Er1 N4 73.04(6) . . ?
O5 Er1 N7 65.06(6) . . ?
O6 Er1 O1 76.48(6) . . ?
O6 Er1 O2 83.40(6) . . ?
O6 Er1 O3 83.51(6) . . ?
O6 Er1 O4 142.72(6) . . ?
O6 Er1 O5 130.25(6) . . ?
O6 Er1 N1 69.69(6) . . ?
O6 Er1 N4 139.06(7) . . ?
O6 Er1 N7 65.20(6) . . ?
N1 Er1 N7 118.84(6) . . ?
N4 Er1 N1 117.38(6) . . ?
N4 Er1 N7 123.78(6) . . ?
C6 O1 Er1 122.76(15) . . ?
C11 O2 Er1 123.71(15) . . ?
C21 O3 Er1 117.91(15) . . ?
C26 O4 Er1 118.92(15) . . ?
C36 O5 Er1 123.75(15) . . ?
C41 O6 Er1 124.93(15) . . ?
C1 N1 Er1 116.75(15) . . ?
C5 N1 Er1 117.59(15) . . ?
C5 N1 C1 119.3(2) . . ?
C6 N2 C7 118.0(2) . . ?
C6 N2 C9 123.9(2) . . ?
C9 N2 C7 116.8(2) . . ?
C11 N3 C12 118.9(2) . . ?
C11 N3 C14 123.7(2) . . ?
C12 N3 C14 117.4(2) . . ?
C16 N4 Er1 119.37(16) . . ?
C16 N4 C20 120.7(2) . . ?
C20 N4 Er1 119.93(16) . . ?
C26 N5 C27 125.9(2) . . ?
C26 N5 C29 118.5(2) . . ?
C27 N5 C29 114.9(2) . . ?
C21 N6 C22 117.7(2) . . ?
C21 N6 C24 125.6(2) . . ?
C22 N6 C24 115.3(2) . . ?
C31 N7 Er1 114.88(15) . . ?
C31 N7 C35 119.7(2) . . ?
C35 N7 Er1 115.77(15) . . ?
C36 N8 C37 125.7(2) . . ?
C36 N8 C39 117.4(2) . . ?
C39 N8 C37 116.3(2) . . ?
C41 N9 C42 125.9(2) . . ?
C41 N9 C44 117.2(2) . . ?
C42 N9 C44 116.6(2) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 C11 111.1(2) . . ?
C2 C1 C11 126.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C6 111.6(2) . . ?
C4 C5 C6 125.3(2) . . ?
O1 C6 N2 121.9(2) . . ?
O1 C6 C5 116.5(2) . . ?
N2 C6 C5 121.5(2) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 113.1(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
N2 C9 C10 114.0(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 N3 122.1(2) . . ?
O2 C11 C1 116.0(2) . . ?
N3 C11 C1 121.9(2) . . ?
N3 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
N3 C12 C13 112.2(2) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
N3 C14 C15 112.8(2) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 121.2(2) . . ?
N4 C16 C26 109.6(2) . . ?
C17 C16 C26 129.1(2) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.0(3) . . ?
C20 C19 H19 121.0 . . ?
N4 C20 C19 121.2(2) . . ?
N4 C20 C21 109.5(2) . . ?
C19 C20 C21 129.2(2) . . ?
O3 C21 N6 121.2(2) . . ?
O3 C21 C20 115.9(2) . . ?
N6 C21 C20 122.8(2) . . ?
N6 C22 H22A 109.1 . . ?
N6 C22 H22B 109.1 . . ?
N6 C22 C23 112.5(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.1 . . ?
N6 C24 H24B 109.1 . . ?
N6 C24 C25 112.6(2) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 N5 121.4(2) . . ?
O4 C26 C16 115.6(2) . . ?
N5 C26 C16 123.1(2) . . ?
N5 C27 H27A 109.1 . . ?
N5 C27 H27B 109.1 . . ?
N5 C27 C28 112.6(3) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.3 . . ?
N5 C29 H29B 109.3 . . ?
N5 C29 C30 111.8(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 121.8(2) . . ?
N7 C31 C41 110.8(2) . . ?
C32 C31 C41 126.5(2) . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(2) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(2) . . ?
C35 C34 H34 120.9 . . ?
N7 C35 C34 121.9(2) . . ?
N7 C35 C36 110.7(2) . . ?
C34 C35 C36 126.7(2) . . ?
O5 C36 N8 121.5(2) . . ?
O5 C36 C35 115.6(2) . . ?
N8 C36 C35 122.9(2) . . ?
N8 C37 H37A 108.9 . . ?
N8 C37 H37B 108.9 . . ?
N8 C37 C38 113.3(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 H39A 109.3 . . ?
N8 C39 H39B 109.3 . . ?
N8 C39 C40 111.7(2) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 N9 121.2(2) . . ?
O6 C41 C31 115.6(2) . . ?
N9 C41 C31 123.3(2) . . ?
N9 C42 H42A 109.4 . . ?
N9 C42 H42B 109.4 . . ?
N9 C42 C43 111.2(3) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 H44A 109.1 . . ?
N9 C44 H44B 109.1 . . ?
N9 C44 H44C 110.3 . . ?
N9 C44 H44D 110.3 . . ?
H44A C44 H44B 107.9 . . ?
H44C C44 H44D 108.5 . . ?
C45A C44 N9 112.3(6) . . ?
C45A C44 H44A 109.1 . . ?
C45A C44 H44B 109.1 . . ?
C45B C44 N9 107.3(6) . . ?
C45B C44 H44C 110.3 . . ?
C45B C44 H44D 110.3 . . ?
C44 C45A H45A 109.5 . . ?
C44 C45A H45B 109.5 . . ?
C44 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44 C45B H45D 109.5 . . ?
C44 C45B H45E 109.5 . . ?
C44 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O7 Cl1 O10 109.80(19) . . ?
O8 Cl1 O7 109.9(2) . . ?
O8 Cl1 O10 108.5(2) . . ?
O9 Cl1 O7 108.6(2) . . ?
O9 Cl1 O8 110.5(2) . . ?
O9 Cl1 O10 109.52(18) . . ?
O11 Cl2 O13 109.6(2) . . ?
O11 Cl2 O14 110.9(2) . . ?
O12 Cl2 O11 113.0(2) . . ?
O12 Cl2 O13 107.6(2) . . ?
O12 Cl2 O14 110.0(3) . . ?
O14 Cl2 O13 105.4(2) . . ?
O15 Cl3 O16 110.38(16) . . ?
O15 Cl3 O17A 120.4(4) . . ?
O15 Cl3 O18A 95.2(7) . . ?
O15 Cl3 O17B 100.5(4) . . ?
O16 Cl3 O18A 106.9(4) . . ?
O16 Cl3 O17B 101.8(3) . . ?
O17A Cl3 O16 119.1(4) . . ?
O17A Cl3 O18A 99.9(6) . . ?
O18B Cl3 O15 118.6(5) . . ?
O18B Cl3 O16 110.2(5) . . ?
O18B Cl3 O17B 113.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C6 N2 161.86(17) . . . . ?
Er1 O1 C6 C5 -20.1(3) . . . . ?
Er1 O2 C11 N3 -159.47(18) . . . . ?
Er1 O2 C11 C1 21.0(3) . . . . ?
Er1 O3 C21 N6 -137.2(2) . . . . ?
Er1 O3 C21 C20 42.7(3) . . . . ?
Er1 O4 C26 N5 -136.4(2) . . . . ?
Er1 O4 C26 C16 42.7(3) . . . . ?
Er1 O5 C36 N8 158.18(17) . . . . ?
Er1 O5 C36 C35 -21.2(3) . . . . ?
Er1 O6 C41 N9 -163.7(2) . . . . ?
Er1 O6 C41 C31 16.1(3) . . . . ?
Er1 N1 C1 C2 -146.55(19) . . . . ?
Er1 N1 C1 C11 25.4(2) . . . . ?
Er1 N1 C5 C4 147.1(2) . . . . ?
Er1 N1 C5 C6 -24.2(2) . . . . ?
Er1 N4 C16 C17 -174.29(19) . . . . ?
Er1 N4 C16 C26 2.2(3) . . . . ?
Er1 N4 C20 C19 178.87(19) . . . . ?
Er1 N4 C20 C21 -4.1(3) . . . . ?
Er1 N7 C31 C32 -138.3(2) . . . . ?
Er1 N7 C31 C41 31.1(2) . . . . ?
Er1 N7 C35 C34 140.3(2) . . . . ?
Er1 N7 C35 C36 -30.3(2) . . . . ?
N1 C1 C2 C3 -2.3(4) . . . . ?
N1 C1 C11 O2 -30.3(3) . . . . ?
N1 C1 C11 N3 150.2(2) . . . . ?
N1 C5 C6 O1 29.0(3) . . . . ?
N1 C5 C6 N2 -153.0(2) . . . . ?
N4 C16 C17 C18 -4.9(4) . . . . ?
N4 C16 C26 O4 -27.9(3) . . . . ?
N4 C16 C26 N5 151.2(2) . . . . ?
N4 C20 C21 O3 -24.1(3) . . . . ?
N4 C20 C21 N6 155.7(2) . . . . ?
N7 C31 C32 C33 -3.0(4) . . . . ?
N7 C31 C41 O6 -31.5(3) . . . . ?
N7 C31 C41 N9 148.3(3) . . . . ?
N7 C35 C36 O5 33.9(3) . . . . ?
N7 C35 C36 N8 -145.5(2) . . . . ?
C1 N1 C5 C4 -3.9(4) . . . . ?
C1 N1 C5 C6 -175.3(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C1 C11 O2 141.2(3) . . . . ?
C2 C1 C11 N3 -38.3(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C3 C4 C5 C6 170.8(2) . . . . ?
C4 C5 C6 O1 -142.1(2) . . . . ?
C4 C5 C6 N2 36.0(4) . . . . ?
C5 N1 C1 C2 4.7(3) . . . . ?
C5 N1 C1 C11 176.7(2) . . . . ?
C6 N2 C7 C8 -81.5(3) . . . . ?
C6 N2 C9 C10 -119.8(3) . . . . ?
C7 N2 C6 O1 6.4(3) . . . . ?
C7 N2 C6 C5 -171.5(2) . . . . ?
C7 N2 C9 C10 73.4(3) . . . . ?
C9 N2 C6 O1 -160.2(2) . . . . ?
C9 N2 C6 C5 21.8(4) . . . . ?
C9 N2 C7 C8 86.1(3) . . . . ?
C11 N3 C12 C13 -123.8(3) . . . . ?
C11 N3 C14 C15 -130.5(3) . . . . ?
C11 C1 C2 C3 -172.9(2) . . . . ?
C12 N3 C11 O2 -8.3(4) . . . . ?
C12 N3 C11 C1 171.2(2) . . . . ?
C12 N3 C14 C15 47.5(3) . . . . ?
C14 N3 C11 O2 169.6(2) . . . . ?
C14 N3 C11 C1 -10.9(4) . . . . ?
C14 N3 C12 C13 58.1(3) . . . . ?
C16 N4 C20 C19 1.2(4) . . . . ?
C16 N4 C20 C21 178.3(2) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
C17 C16 C26 O4 148.2(3) . . . . ?
C17 C16 C26 N5 -32.7(4) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
C18 C19 C20 N4 -4.1(4) . . . . ?
C18 C19 C20 C21 179.5(3) . . . . ?
C19 C20 C21 O3 152.6(3) . . . . ?
C19 C20 C21 N6 -27.5(4) . . . . ?
C20 N4 C16 C17 3.4(4) . . . . ?
C20 N4 C16 C26 179.9(2) . . . . ?
C21 N6 C22 C23 83.0(4) . . . . ?
C21 N6 C24 C25 113.2(3) . . . . ?
C22 N6 C21 O3 -1.4(4) . . . . ?
C22 N6 C21 C20 178.7(3) . . . . ?
C22 N6 C24 C25 -80.6(3) . . . . ?
C24 N6 C21 O3 164.4(2) . . . . ?
C24 N6 C21 C20 -15.4(4) . . . . ?
C24 N6 C22 C23 -84.3(3) . . . . ?
C26 N5 C27 C28 110.4(3) . . . . ?
C26 N5 C29 C30 84.7(3) . . . . ?
C26 C16 C17 C18 179.4(3) . . . . ?
C27 N5 C26 O4 170.4(2) . . . . ?
C27 N5 C26 C16 -8.6(4) . . . . ?
C27 N5 C29 C30 -86.9(3) . . . . ?
C29 N5 C26 O4 -0.1(4) . . . . ?
C29 N5 C26 C16 -179.2(2) . . . . ?
C29 N5 C27 C28 -78.7(3) . . . . ?
C31 N7 C35 C34 -4.1(3) . . . . ?
C31 N7 C35 C36 -174.68(19) . . . . ?
C31 C32 C33 C34 -2.5(4) . . . . ?
C32 C31 C41 O6 137.3(3) . . . . ?
C32 C31 C41 N9 -42.8(4) . . . . ?
C32 C33 C34 C35 4.6(4) . . . . ?
C33 C34 C35 N7 -1.3(4) . . . . ?
C33 C34 C35 C36 167.6(2) . . . . ?
C34 C35 C36 O5 -136.1(2) . . . . ?
C34 C35 C36 N8 44.5(4) . . . . ?
C35 N7 C31 C32 6.4(3) . . . . ?
C35 N7 C31 C41 175.8(2) . . . . ?
C36 N8 C37 C38 -113.5(3) . . . . ?
C36 N8 C39 C40 -79.6(3) . . . . ?
C37 N8 C36 O5 -170.6(2) . . . . ?
C37 N8 C36 C35 8.7(4) . . . . ?
C37 N8 C39 C40 92.0(3) . . . . ?
C39 N8 C36 O5 0.1(3) . . . . ?
C39 N8 C36 C35 179.4(2) . . . . ?
C39 N8 C37 C38 75.7(3) . . . . ?
C41 N9 C42 C43 -114.6(4) . . . . ?
C41 N9 C44 C45A -128.0(8) . . . . ?
C41 N9 C44 C45B -90.3(7) . . . . ?
C41 C31 C32 C33 -170.8(2) . . . . ?
C42 N9 C41 O6 168.0(3) . . . . ?
C42 N9 C41 C31 -11.8(5) . . . . ?
C42 N9 C44 C45A 57.6(9) . . . . ?
C42 N9 C44 C45B 95.3(7) . . . . ?
C44 N9 C41 O6 -5.8(4) . . . . ?
C44 N9 C41 C31 174.4(3) . . . . ?
C44 N9 C42 C43 59.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.887

#==END==#
