#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:32:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715233
loop_
_publ_author_name
'Jiao, Yushu'
'Sanz, Sergio'
'Koláčná, Lucie'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Sarwar, Sidra'
'Ludvík, Jiří'
'Kögerler, Paul'
_publ_section_title
;
 Coordination-triggered redox activity of early and late lanthanide
 calix[4]arene complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4930
_journal_page_last               4936
_journal_paper_doi               10.1039/d3dt03828a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C74 H111 Er N2 O8'
_chemical_formula_weight         1323.90
_chemical_name_systematic        (N(nBu)4)2[ErIIIL(acac)2]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.790(5)
_cell_length_b                   16.055(3)
_cell_length_c                   21.038(4)
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.83
_cell_measurement_theta_min      1.66
_cell_volume                     6931(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.3745
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian 
integration. 
Afterwards scaling of reflection intensities was 
performed within STOE LANA. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+181.3548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5309
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           er_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715231--7715236.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715233
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.911
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'
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 0.500000 0.24515(2) 0.750000 0.01713(14) Uani 1 2 d S T P . .
O1 O 0.4452(2) 0.1541(3) 0.6665(2) 0.0215(10) Uani 1 1 d . . . . .
O2 O 0.4187(2) 0.1861(3) 0.7868(2) 0.0205(10) Uani 1 1 d . . . . .
O1A O 0.5999(2) 0.3183(3) 0.8113(2) 0.0225(10) Uani 1 1 d . . . . .
O2A O 0.5010(2) 0.3274(3) 0.8430(3) 0.0270(11) Uani 1 1 d . . . . .
C1A C 0.7086(4) 0.3359(5) 0.9101(4) 0.0374(18) Uani 1 1 d . . . . .
H1AA H 0.730901 0.345672 0.963418 0.056 Uiso 1 1 calc R U . . .
H1AB H 0.723955 0.283455 0.900399 0.056 Uiso 1 1 calc R U . . .
H1AC H 0.717985 0.381848 0.886275 0.056 Uiso 1 1 calc R U . . .
C2A C 0.6362(3) 0.3308(4) 0.8800(4) 0.0245(15) Uani 1 1 d . . . . .
C3A C 0.6139(4) 0.3400(4) 0.9298(4) 0.0264(15) Uani 1 1 d . . . . .
H3A H 0.649(4) 0.359(6) 0.988(5) 0.05(3) Uiso 1 1 d . . . . .
C4A C 0.5479(4) 0.3394(5) 0.9081(4) 0.0296(16) Uani 1 1 d . . . . .
C5A C 0.5295(4) 0.3560(6) 0.9649(4) 0.042(2) Uani 1 1 d . . . . .
H5AA H 0.569000 0.364384 1.012923 0.063 Uiso 1 1 calc R U . . .
H5AB H 0.502331 0.406115 0.951461 0.063 Uiso 1 1 calc R U . . .
H5AC H 0.505090 0.308379 0.967751 0.063 Uiso 1 1 calc R U . . .
C2M C 0.3763(3) 0.2348(4) 0.8023(4) 0.0287(15) Uani 1 1 d . . . . .
H2MA H 0.384515 0.294194 0.799631 0.043 Uiso 1 1 calc R U . . .
H2MB H 0.330841 0.221973 0.766054 0.043 Uiso 1 1 calc R U . . .
H2MC H 0.384748 0.221567 0.851866 0.043 Uiso 1 1 calc R U . . .
C101 C 0.4096(3) 0.0996(4) 0.6146(3) 0.0210(14) Uani 1 1 d . . . . .
C102 C 0.4314(3) 0.0683(4) 0.5682(4) 0.0244(15) Uani 1 1 d . . . . .
C103 C 0.3967(3) 0.0068(4) 0.5177(4) 0.0285(16) Uani 1 1 d . . . . .
H10A H 0.413027 -0.014360 0.487955 0.034 Uiso 1 1 calc R U . . .
C104 C 0.3382(3) -0.0257(4) 0.5083(4) 0.0254(15) Uani 1 1 d . . . . .
C105 C 0.3161(3) 0.0095(4) 0.5524(4) 0.0249(15) Uani 1 1 d . . . . .
H10B H 0.275988 -0.009596 0.546541 0.030 Uiso 1 1 calc R U . . .
C106 C 0.3501(3) 0.0712(4) 0.6045(4) 0.0209(14) Uani 1 1 d . . . . .
C107 C 0.3028(4) -0.0965(5) 0.4558(4) 0.042(2) Uani 1 1 d . . . . .
C108 C 0.2958(7) -0.0742(9) 0.3750(7) 0.030(4) Uani 0.521(13) 1 d . . P A 1
H10C H 0.338025 -0.055888 0.382652 0.045 Uiso 0.521(13) 1 calc R U P A 1
H10D H 0.281457 -0.123963 0.343708 0.045 Uiso 0.521(13) 1 calc R U P A 1
H10E H 0.263619 -0.029673 0.351000 0.045 Uiso 0.521(13) 1 calc R U P A 1
C109 C 0.3557(7) -0.1729(8) 0.4807(8) 0.034(4) Uani 0.521(13) 1 d . . P A 1
H10F H 0.397123 -0.151333 0.487982 0.051 Uiso 0.521(13) 1 calc R U P A 1
H10G H 0.362726 -0.197364 0.526841 0.051 Uiso 0.521(13) 1 calc R U P A 1
H10H H 0.338957 -0.215664 0.442151 0.051 Uiso 0.521(13) 1 calc R U P A 1
C110 C 0.2439(8) -0.1219(10) 0.4446(10) 0.042(5) Uani 0.521(13) 1 d . . P A 1
H11A H 0.227633 -0.168040 0.409277 0.063 Uiso 0.521(13) 1 calc R U P A 1
H11B H 0.248608 -0.140517 0.491468 0.063 Uiso 0.521(13) 1 calc R U P A 1
H11C H 0.212956 -0.075440 0.425126 0.063 Uiso 0.521(13) 1 calc R U P A 1
C111 C 0.3284(9) -0.1359(10) 0.4220(11) 0.040(5) Uani 0.479(13) 1 d . . P A 2
H11D H 0.298374 -0.179514 0.390483 0.061 Uiso 0.479(13) 1 calc R U P A 2
H11E H 0.336100 -0.096461 0.391688 0.061 Uiso 0.479(13) 1 calc R U P A 2
H11F H 0.369778 -0.161215 0.458554 0.061 Uiso 0.479(13) 1 calc R U P A 2
C112 C 0.2297(8) -0.0633(10) 0.3997(8) 0.034(4) Uani 0.479(13) 1 d . . P A 2
H11G H 0.212803 -0.034353 0.427612 0.051 Uiso 0.479(13) 1 calc R U P A 2
H11H H 0.230620 -0.024713 0.364116 0.051 Uiso 0.479(13) 1 calc R U P A 2
H11I H 0.201371 -0.110613 0.373370 0.051 Uiso 0.479(13) 1 calc R U P A 2
C113 C 0.2826(8) -0.1660(9) 0.5022(9) 0.029(4) Uani 0.479(13) 1 d . . P A 2
H11J H 0.263495 -0.136291 0.527450 0.044 Uiso 0.479(13) 1 calc R U P A 2
H11K H 0.250940 -0.206102 0.467368 0.044 Uiso 0.479(13) 1 calc R U P A 2
H11L H 0.321828 -0.195716 0.538633 0.044 Uiso 0.479(13) 1 calc R U P A 2
C201 C 0.4083(3) 0.1010(4) 0.7902(4) 0.0219(14) Uani 1 1 d . . . . .
C202 C 0.3605(3) 0.0612(4) 0.7276(4) 0.0204(14) Uani 1 1 d . . . . .
C203 C 0.3473(3) -0.0228(4) 0.7336(4) 0.0227(14) Uani 1 1 d . . . . .
H20A H 0.313648 -0.050379 0.691619 0.027 Uiso 1 1 calc R U . . .
C204 C 0.3825(3) -0.0670(4) 0.7997(4) 0.0247(15) Uani 1 1 d . . . . .
C205 C 0.4322(3) -0.0248(4) 0.8590(4) 0.0267(15) Uani 1 1 d . . . . .
H20B H 0.457445 -0.054342 0.903878 0.032 Uiso 1 1 calc R U . . .
C206 C 0.4471(3) 0.0590(4) 0.8563(4) 0.0230(14) Uani 1 1 d . . . . .
C207 C 0.3655(4) -0.1583(4) 0.8054(5) 0.0345(18) Uani 1 1 d . . . . .
C208 C 0.4314(8) -0.2054(10) 0.8534(9) 0.033(4) Uani 0.516(15) 1 d . U P B 1
H20C H 0.458610 -0.173986 0.898832 0.050 Uiso 0.516(15) 1 calc R U P B 1
H20D H 0.422686 -0.260918 0.865717 0.050 Uiso 0.516(15) 1 calc R U P B 1
H20E H 0.454187 -0.210632 0.825692 0.050 Uiso 0.516(15) 1 calc R U P B 1
C209 C 0.3232(8) -0.1962(9) 0.7402(8) 0.034(4) Uani 0.516(15) 1 d . U P B 1
H20F H 0.315560 -0.253700 0.749665 0.051 Uiso 0.516(15) 1 calc R U P B 1
H20G H 0.281772 -0.165793 0.716188 0.051 Uiso 0.516(15) 1 calc R U P B 1
H20H H 0.341826 -0.196359 0.707990 0.051 Uiso 0.516(15) 1 calc R U P B 1
C210 C 0.3330(9) -0.1540(11) 0.8580(10) 0.047(5) Uani 0.516(15) 1 d . U P B 1
H21A H 0.363505 -0.126803 0.904733 0.070 Uiso 0.516(15) 1 calc R U P B 1
H21B H 0.292388 -0.122056 0.833035 0.070 Uiso 0.516(15) 1 calc R U P B 1
H21C H 0.323849 -0.210581 0.867801 0.070 Uiso 0.516(15) 1 calc R U P B 1
C211 C 0.4130(9) -0.2058(10) 0.8694(9) 0.034(4) Uani 0.484(15) 1 d . U P B 2
H21D H 0.456407 -0.198749 0.875459 0.051 Uiso 0.484(15) 1 calc R U P B 2
H21E H 0.413474 -0.185503 0.913588 0.051 Uiso 0.484(15) 1 calc R U P B 2
H21F H 0.401136 -0.264871 0.862109 0.051 Uiso 0.484(15) 1 calc R U P B 2
C212 C 0.3600(9) -0.2107(10) 0.7332(9) 0.038(4) Uani 0.484(15) 1 d . U P B 2
H21G H 0.328709 -0.182733 0.687287 0.056 Uiso 0.484(15) 1 calc R U P B 2
H21H H 0.402854 -0.212091 0.737076 0.056 Uiso 0.484(15) 1 calc R U P B 2
H21I H 0.345333 -0.267741 0.733064 0.056 Uiso 0.484(15) 1 calc R U P B 2
C213 C 0.2977(8) -0.1655(11) 0.7920(10) 0.038(4) Uani 0.484(15) 1 d . U P B 2
H21J H 0.268018 -0.132599 0.748620 0.058 Uiso 0.484(15) 1 calc R U P B 2
H21K H 0.284161 -0.224079 0.783645 0.058 Uiso 0.484(15) 1 calc R U P B 2
H21L H 0.296499 -0.144710 0.835124 0.058 Uiso 0.484(15) 1 calc R U P B 2
C1C2 C 0.3249(3) 0.1036(4) 0.6531(4) 0.0236(14) Uani 1 1 d . . . . .
H1CA H 0.331632 0.164531 0.659443 0.028 Uiso 1 1 calc R U . . .
H1CB H 0.277549 0.092427 0.629435 0.028 Uiso 1 1 calc R U . . .
C2C1 C 0.5043(3) 0.0994(5) 0.9217(4) 0.0258(15) Uani 1 1 d . . . . .
H2C1 H 0.502423 0.087237 0.966700 0.031 Uiso 1 1 calc R U . . .
H2C2 H 0.501679 0.160586 0.914682 0.031 Uiso 1 1 calc R U . . .
N1 N 0.500000 0.5623(5) 0.750000 0.047(3) Uani 1 2 d S T P . .
C11N C 0.5356(4) 0.6183(5) 0.8170(5) 0.042(2) Uani 1 1 d . . . . .
H11N H 0.570172 0.648562 0.813426 0.051 Uiso 1 1 calc R U . . .
H11M H 0.504441 0.660313 0.815365 0.051 Uiso 1 1 calc R U . . .
C12N C 0.5663(5) 0.5752(5) 0.8906(7) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.532724 0.543203 0.894728 0.073 Uiso 1 1 calc R U . . .
H12B H 0.599908 0.535567 0.894708 0.073 Uiso 1 1 calc R U . . .
C13N C 0.5969(5) 0.6378(6) 0.9517(6) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.562811 0.676120 0.948048 0.067 Uiso 1 1 calc R U . . .
H13B H 0.629000 0.671178 0.945871 0.067 Uiso 1 1 calc R U . . .
C14N C 0.6312(5) 0.5969(8) 1.0282(7) 0.078(4) Uani 1 1 d . . . . .
H14A H 0.650399 0.640094 1.066233 0.117 Uiso 1 1 calc R U . . .
H14B H 0.599487 0.564649 1.034714 0.117 Uiso 1 1 calc R U . . .
H14C H 0.665678 0.559707 1.032537 0.117 Uiso 1 1 calc R U . . .
C21N C 0.4525(5) 0.5060(5) 0.7581(7) 0.057(3) Uani 1 1 d . . . . .
H21N H 0.426770 0.474403 0.711731 0.068 Uiso 1 1 calc R U . . .
H21M H 0.477905 0.465124 0.797776 0.068 Uiso 1 1 calc R U . . .
C22N C 0.4059(5) 0.5507(5) 0.7757(6) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.376152 0.586438 0.733611 0.065 Uiso 1 1 calc R U . . .
H22B H 0.430694 0.586626 0.819448 0.065 Uiso 1 1 calc R U . . .
C23N C 0.3667(4) 0.4869(6) 0.7906(5) 0.043(2) Uani 1 1 d . . . . .
H23A H 0.396647 0.448764 0.830374 0.052 Uiso 1 1 calc R U . . .
H23B H 0.339802 0.453389 0.745695 0.052 Uiso 1 1 calc R U . . .
C24N C 0.3225(4) 0.5307(6) 0.8134(5) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.297544 0.489008 0.822842 0.068 Uiso 1 1 calc R U . . .
H24B H 0.349244 0.563250 0.858219 0.068 Uiso 1 1 calc R U . . .
H24C H 0.292500 0.567867 0.773688 0.068 Uiso 1 1 calc R U . . .
N1S N 0.5499(7) 0.8205(9) 0.8196(9) 0.046(4) Uani 0.5 1 d . . P . .
C1S C 0.5274(7) 0.8807(9) 0.7867(8) 0.025(3) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.9532(7) 0.750000 0.042(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O1 94.1(2) . 2_656 ?
O1 Er1 O2A 144.14(17) . . ?
O1 Er1 O2A 87.42(17) 2_656 . ?
O1 Er1 O2A 87.42(17) . 2_656 ?
O1 Er1 O2A 144.13(17) 2_656 2_656 ?
O2A Er1 O2A 111.7(2) . 2_656 ?
O1 Er1 O1A 82.24(16) . 2_656 ?
O1 Er1 O1A 144.26(16) 2_656 2_656 ?
O2A Er1 O1A 76.10(16) . 2_656 ?
O2A Er1 O1A 71.48(16) 2_656 2_656 ?
O1 Er1 O1A 144.26(16) . . ?
O1 Er1 O1A 82.24(16) 2_656 . ?
O2A Er1 O1A 71.48(16) . . ?
O2A Er1 O1A 76.10(16) 2_656 . ?
O1A Er1 O1A 120.5(2) 2_656 . ?
O1 Er1 O2 75.12(15) . 2_656 ?
O1 Er1 O2 76.13(16) 2_656 2_656 ?
O2A Er1 O2 139.19(15) . 2_656 ?
O2A Er1 O2 69.66(16) 2_656 2_656 ?
O1A Er1 O2 135.44(15) 2_656 2_656 ?
O1A Er1 O2 69.47(15) . 2_656 ?
O1 Er1 O2 76.14(16) . . ?
O1 Er1 O2 75.12(15) 2_656 . ?
O2A Er1 O2 69.66(16) . . ?
O2A Er1 O2 139.20(15) 2_656 . ?
O1A Er1 O2 69.47(15) 2_656 . ?
O1A Er1 O2 135.44(15) . . ?
O2 Er1 O2 137.27(19) 2_656 . ?
C101 O1 Er1 178.0(4) . . ?
C201 O2 C2M 111.0(5) . . ?
C201 O2 Er1 123.3(4) . . ?
C2M O2 Er1 125.6(4) . . ?
C2A O1A Er1 128.2(4) . . ?
C4A O2A Er1 128.1(4) . . ?
O1A C2A C3A 124.7(7) . . ?
O1A C2A C1A 117.6(6) . . ?
C3A C2A C1A 117.6(6) . . ?
C4A C3A C2A 122.9(6) . . ?
O2A C4A C3A 125.7(6) . . ?
O2A C4A C5A 115.9(7) . . ?
C3A C4A C5A 118.3(7) . . ?
O1 C101 C106 121.2(6) . . ?
O1 C101 C102 120.2(6) . . ?
C106 C101 C102 118.6(6) . . ?
C103 C102 C101 120.2(6) . . ?
C103 C102 C2C1 120.8(6) . 2_656 ?
C101 C102 C2C1 118.9(6) . 2_656 ?
C102 C103 C104 122.6(7) . . ?
C105 C104 C103 115.9(6) . . ?
C105 C104 C107 122.1(7) . . ?
C103 C104 C107 122.0(7) . . ?
C106 C105 C104 123.2(7) . . ?
C105 C106 C101 119.4(6) . . ?
C105 C106 C1C2 120.3(6) . . ?
C101 C106 C1C2 120.2(6) . . ?
C111 C107 C104 121.3(11) . . ?
C110 C107 C104 119.8(10) . . ?
C111 C107 C112 112.7(12) . . ?
C104 C107 C112 106.3(8) . . ?
C110 C107 C109 112.8(11) . . ?
C104 C107 C109 105.9(7) . . ?
C110 C107 C108 109.0(10) . . ?
C104 C107 C108 108.4(7) . . ?
C109 C107 C108 98.7(9) . . ?
C111 C107 C113 109.8(10) . . ?
C104 C107 C113 106.8(8) . . ?
C112 C107 C113 97.1(9) . . ?
C202 C201 C206 122.4(6) . . ?
C202 C201 O2 119.0(6) . . ?
C206 C201 O2 118.6(6) . . ?
C201 C202 C203 118.1(6) . . ?
C201 C202 C1C2 122.4(6) . . ?
C203 C202 C1C2 119.4(6) . . ?
C204 C203 C202 121.9(6) . . ?
C205 C204 C203 117.1(6) . . ?
C205 C204 C207 122.2(6) . . ?
C203 C204 C207 120.8(7) . . ?
C204 C205 C206 123.5(6) . . ?
C201 C206 C205 116.8(6) . . ?
C201 C206 C2C1 122.7(6) . . ?
C205 C206 C2C1 120.5(6) . . ?
C211 C207 C213 113.0(11) . . ?
C209 C207 C204 115.8(9) . . ?
C211 C207 C204 117.2(9) . . ?
C213 C207 C204 111.1(8) . . ?
C209 C207 C208 115.0(10) . . ?
C204 C207 C208 107.0(8) . . ?
C209 C207 C210 109.7(10) . . ?
C204 C207 C210 104.1(8) . . ?
C208 C207 C210 104.2(10) . . ?
C211 C207 C212 104.0(10) . . ?
C213 C207 C212 102.0(10) . . ?
C204 C207 C212 108.0(8) . . ?
C202 C1C2 C106 109.8(5) . . ?
C206 C2C1 C102 111.5(6) . 2_656 ?
C11N N1 C11N 107.4(8) . 2_656 ?
C11N N1 C21N 110.2(5) . . ?
C11N N1 C21N 111.0(6) 2_656 . ?
C11N N1 C21N 111.0(6) . 2_656 ?
C11N N1 C21N 110.2(5) 2_656 2_656 ?
C21N N1 C21N 107.1(8) . 2_656 ?
C12N C11N N1 115.8(7) . . ?
C13N C12N C11N 110.2(7) . . ?
C12N C13N C14N 112.5(9) . . ?
C22N C21N N1 114.9(6) . . ?
C21N C22N C23N 109.5(7) . . ?
C22N C23N C24N 110.3(7) . . ?
N1S C1S C2S 177.4(15) . . ?
N1S C1S C1S 122.8(11) . 2_656 ?
C2S C1S C1S 58.5(6) . 2_656 ?
C1S C2S C1S 63.1(13) . 2_656 ?
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 2.147(4) . ?
Er1 O1 2.147(4) 2_656 ?
Er1 O2A 2.350(4) . ?
Er1 O2A 2.350(4) 2_656 ?
Er1 O1A 2.364(4) 2_656 ?
Er1 O1A 2.364(4) . ?
Er1 O2 2.600(4) 2_656 ?
Er1 O2 2.600(4) . ?
O1 C101 1.318(8) . ?
O2 C201 1.398(8) . ?
O2 C2M 1.437(8) . ?
O1A C2A 1.269(8) . ?
O2A C4A 1.269(9) . ?
C1A C2A 1.505(10) . ?
C2A C3A 1.403(10) . ?
C3A C4A 1.394(10) . ?
C4A C5A 1.492(10) . ?
C101 C106 1.397(9) . ?
C101 C102 1.409(9) . ?
C102 C103 1.377(9) . ?
C102 C2C1 1.518(9) 2_656 ?
C103 C104 1.404(10) . ?
C104 C105 1.396(10) . ?
C104 C107 1.511(10) . ?
C105 C106 1.394(9) . ?
C106 C1C2 1.515(9) . ?
C107 C111 1.309(18) . ?
C107 C110 1.361(17) . ?
C107 C112 1.621(18) . ?
C107 C109 1.643(15) . ?
C107 C108 1.660(16) . ?
C107 C113 1.705(16) . ?
C201 C202 1.386(9) . ?
C201 C206 1.393(9) . ?
C202 C203 1.403(9) . ?
C202 C1C2 1.515(9) . ?
C203 C204 1.400(9) . ?
C204 C205 1.386(10) . ?
C204 C207 1.541(9) . ?
C205 C206 1.401(10) . ?
C206 C2C1 1.507(10) . ?
C207 C209 1.367(17) . ?
C207 C211 1.460(18) . ?
C207 C213 1.495(18) . ?
C207 C208 1.564(17) . ?
C207 C210 1.641(18) . ?
C207 C212 1.683(18) . ?
N1 C11N 1.518(10) . ?
N1 C11N 1.518(10) 2_656 ?
N1 C21N 1.522(9) . ?
N1 C21N 1.522(9) 2_656 ?
C11N C12N 1.505(13) . ?
C12N C13N 1.499(15) . ?
C13N C14N 1.536(13) . ?
C21N C22N 1.515(11) . ?
C22N C23N 1.522(11) . ?
C23N C24N 1.528(11) . ?
N1S C1S 1.151(19) . ?
C1S C2S 1.366(17) . ?
C1S C1S 1.43(3) 2_656 ?
