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#$Date: 2024-04-05 02:32:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715236.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_7715236
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            'C83 H144 Cl2 Er Mo5 N3 O22'
_chemical_formula_weight         2253.86
_chemical_name_systematic        (N(nBu)4)2[ErIIIL{Mo5O13(OMe)4(NO)}]
_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   geom
_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                 103.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   66.701(13)
_cell_length_b                   12.581(3)
_cell_length_c                   23.523(5)
_cell_measurement_reflns_used    13635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      1.81
_cell_volume                     19214(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0802
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.164
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_correction_T_min  0.6180
_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            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9208
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.285
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         16897
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0660
_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)+(0.1190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11966
_reflns_number_total             16897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           ermo_a
_cod_depositor_comments
'Adding full bibliography for 7715231--7715236.cif.'
_cod_original_cell_volume        19213(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715236
_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   0.617
_shelx_estimated_absorpt_t_max   0.895
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 0.37299(2) 0.26584(3) 0.41449(2) 0.02645(12) Uani 1 1 d . . . . .
Mo1 Mo 0.28628(2) 0.22583(6) 0.38707(3) 0.0400(2) Uani 1 1 d . . . . .
Mo2 Mo 0.32803(2) 0.30218(6) 0.49298(3) 0.03368(18) Uani 1 1 d . . . . .
Mo3 Mo 0.32902(2) 0.07192(5) 0.43350(3) 0.03567(19) Uani 1 1 d . . . . .
Mo4 Mo 0.32226(2) 0.18204(5) 0.30658(3) 0.03361(18) Uani 1 1 d . . . . .
Mo5 Mo 0.32104(2) 0.41466(5) 0.36666(3) 0.03178(18) Uani 1 1 d . . . . .
O1C O 0.31850(8) 0.2380(4) 0.3985(2) 0.0318(12) Uani 1 1 d . . . . .
O1M O 0.24082(9) 0.2126(5) 0.3687(3) 0.0592(17) Uani 1 1 d . . . . .
N1M N 0.25940(10) 0.2182(6) 0.3764(3) 0.0428(17) Uani 1 1 d . . . . .
O2T O 0.32694(8) 0.3462(5) 0.5603(2) 0.0456(14) Uani 1 1 d . . . . .
O3T O 0.32885(9) -0.0541(4) 0.4586(2) 0.0470(15) Uani 1 1 d . . . . .
O4T O 0.31717(9) 0.1358(5) 0.2368(2) 0.0470(15) Uani 1 1 d . . . . .
O5T O 0.31530(8) 0.5399(4) 0.3409(2) 0.0424(14) Uani 1 1 d . . . . .
O23 O 0.32657(8) 0.1523(4) 0.5011(2) 0.0398(13) Uani 1 1 d . . . . .
O25 O 0.31973(8) 0.4263(4) 0.4463(2) 0.0359(12) Uani 1 1 d . . . . .
O34 O 0.32159(8) 0.0550(4) 0.3507(2) 0.0358(12) Uani 1 1 d . . . . .
O45 O 0.31564(8) 0.3300(4) 0.2970(2) 0.0342(12) Uani 1 1 d . . . . .
O2E1 O 0.35401(7) 0.3062(4) 0.4893(2) 0.0299(11) Uani 1 1 d . . . . .
O3E1 O 0.35468(8) 0.1053(4) 0.4370(2) 0.0351(12) Uani 1 1 d . . . . .
O4E1 O 0.34880(7) 0.2003(4) 0.3282(2) 0.0306(12) Uani 1 1 d . . . . .
O5E1 O 0.34778(7) 0.4028(4) 0.3816(2) 0.0310(12) Uani 1 1 d . . . . .
O12M O 0.29324(8) 0.2802(4) 0.4694(2) 0.0431(14) Uani 1 1 d . . . . .
O13M O 0.29402(8) 0.0804(4) 0.4182(2) 0.0417(14) Uani 1 1 d . . . . .
O14M O 0.28844(8) 0.1782(4) 0.3076(2) 0.0405(13) Uani 1 1 d . . . . .
O15M O 0.28762(7) 0.3767(4) 0.3598(2) 0.0382(13) Uani 1 1 d . . . . .
C12M C 0.28000(13) 0.3434(8) 0.4943(4) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.286743 0.360097 0.534846 0.082 Uiso 1 1 calc R U . . .
H12B H 0.276866 0.409524 0.471978 0.082 Uiso 1 1 calc R U . . .
H12C H 0.267196 0.304494 0.493278 0.082 Uiso 1 1 calc R U . . .
C13M C 0.28159(18) 0.0067(9) 0.4321(7) 0.103(5) Uani 1 1 d . . . . .
H13A H 0.289588 -0.057177 0.446326 0.155 Uiso 1 1 calc R U . . .
H13B H 0.275213 0.034254 0.462738 0.155 Uiso 1 1 calc R U . . .
H13C H 0.270836 -0.011125 0.397495 0.155 Uiso 1 1 calc R U . . .
C14M C 0.27353(14) 0.1504(12) 0.2595(5) 0.097(5) Uani 1 1 d . . . . .
H14A H 0.280006 0.130859 0.227579 0.146 Uiso 1 1 calc R U . . .
H14B H 0.265686 0.089743 0.269096 0.146 Uiso 1 1 calc R U . . .
H14C H 0.264222 0.210688 0.247453 0.146 Uiso 1 1 calc R U . . .
C15M C 0.27208(14) 0.4375(8) 0.3247(5) 0.070(3) Uani 1 1 d . . . . .
H15A H 0.277456 0.508255 0.319025 0.106 Uiso 1 1 calc R U . . .
H15B H 0.267350 0.402655 0.286752 0.106 Uiso 1 1 calc R U . . .
H15C H 0.260526 0.444372 0.343767 0.106 Uiso 1 1 calc R U . . .
O1 O 0.39339(7) 0.3899(4) 0.45124(19) 0.0258(11) Uani 1 1 d . . . . .
O2 O 0.39285(7) 0.1787(4) 0.50665(19) 0.0265(11) Uani 1 1 d . . . . .
O3 O 0.39409(7) 0.1642(4) 0.38724(19) 0.0264(11) Uani 1 1 d . . . . .
O4 O 0.37896(7) 0.3586(4) 0.32332(19) 0.0285(11) Uani 1 1 d . . . . .
C2M C 0.38383(12) 0.1361(6) 0.5521(3) 0.0376(19) Uani 1 1 d . . . . .
H2MA H 0.368828 0.144226 0.540841 0.056 Uiso 1 1 calc R U . . .
H2MB H 0.387302 0.060501 0.557685 0.056 Uiso 1 1 calc R U . . .
H2MC H 0.389237 0.174510 0.588641 0.056 Uiso 1 1 calc R U . . .
C4M C 0.36387(11) 0.3985(6) 0.2747(3) 0.0314(17) Uani 1 1 d . . . . .
H4MA H 0.350121 0.390474 0.282449 0.047 Uiso 1 1 calc R U . . .
H4MB H 0.366549 0.473875 0.268982 0.047 Uiso 1 1 calc R U . . .
H4MC H 0.364598 0.358557 0.239507 0.047 Uiso 1 1 calc R U . . .
C101 C 0.40946(10) 0.4523(6) 0.4697(3) 0.0242(15) Uani 1 1 d . . . . .
C102 C 0.41508(11) 0.5314(6) 0.4337(3) 0.0265(16) Uani 1 1 d . . . . .
C103 C 0.43193(11) 0.5937(5) 0.4543(3) 0.0267(16) Uani 1 1 d . . . . .
H10G H 0.434810 0.649002 0.429859 0.032 Uiso 1 1 calc R U . . .
C104 C 0.44512(11) 0.5812(5) 0.5089(3) 0.0257(16) Uani 1 1 d . . . . .
C105 C 0.43925(11) 0.5042(6) 0.5444(3) 0.0280(16) Uani 1 1 d . . . . .
H10H H 0.447509 0.494690 0.582696 0.034 Uiso 1 1 calc R U . . .
C106 C 0.42183(11) 0.4402(5) 0.5265(3) 0.0251(16) Uani 1 1 d . . . . .
C107 C 0.46524(11) 0.6456(6) 0.5256(3) 0.0315(17) Uani 1 1 d . . . . .
C108 C 0.47737(12) 0.6233(7) 0.5876(3) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.469004 0.642321 0.615343 0.065 Uiso 1 1 calc R U . . .
H10B H 0.480870 0.547583 0.591612 0.065 Uiso 1 1 calc R U . . .
H10C H 0.490047 0.665601 0.595850 0.065 Uiso 1 1 calc R U . . .
C109 C 0.46082(13) 0.7655(6) 0.5192(3) 0.038(2) Uani 1 1 d . . . . .
H10D H 0.453019 0.780670 0.479412 0.057 Uiso 1 1 calc R U . . .
H10E H 0.452769 0.787447 0.547184 0.057 Uiso 1 1 calc R U . . .
H10F H 0.473863 0.804668 0.526922 0.057 Uiso 1 1 calc R U . . .
C110 C 0.47870(12) 0.6152(7) 0.4836(3) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.471165 0.628981 0.443324 0.063 Uiso 1 1 calc R U . . .
H11B H 0.491367 0.657532 0.492315 0.063 Uiso 1 1 calc R U . . .
H11C H 0.482190 0.539514 0.488077 0.063 Uiso 1 1 calc R U . . .
C201 C 0.41437(11) 0.1688(6) 0.5209(3) 0.0261(16) Uani 1 1 d . . . . .
C202 C 0.42546(11) 0.2471(5) 0.5544(3) 0.0228(15) Uani 1 1 d . . . . .
C203 C 0.44672(11) 0.2289(5) 0.5765(3) 0.0266(16) Uani 1 1 d . . . . .
H20G H 0.454713 0.282083 0.600050 0.032 Uiso 1 1 calc R U . . .
C204 C 0.45630(10) 0.1363(5) 0.5652(3) 0.0243(15) Uani 1 1 d . . . . .
C205 C 0.44432(11) 0.0628(5) 0.5278(3) 0.0259(16) Uani 1 1 d . . . . .
H20H H 0.450722 0.000284 0.517797 0.031 Uiso 1 1 calc R U . . .
C206 C 0.42333(11) 0.0775(6) 0.5045(3) 0.0275(16) Uani 1 1 d . . . . .
C207 C 0.47868(11) 0.1110(6) 0.5937(3) 0.0302(17) Uani 1 1 d . . . . .
C208 C 0.47957(12) 0.0118(6) 0.6322(3) 0.040(2) Uani 1 1 d . . . . .
H20D H 0.493954 -0.004587 0.650547 0.060 Uiso 1 1 calc R U . . .
H20E H 0.471954 0.025197 0.662472 0.060 Uiso 1 1 calc R U . . .
H20F H 0.473362 -0.048434 0.608044 0.060 Uiso 1 1 calc R U . . .
C209 C 0.49082(12) 0.0921(7) 0.5470(3) 0.040(2) Uani 1 1 d . . . . .
H20A H 0.505178 0.075970 0.565850 0.060 Uiso 1 1 calc R U . . .
H20B H 0.484794 0.032223 0.522345 0.060 Uiso 1 1 calc R U . . .
H20C H 0.490288 0.156107 0.522971 0.060 Uiso 1 1 calc R U . . .
C210 C 0.48933(12) 0.2036(7) 0.6324(3) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.503652 0.184332 0.649939 0.063 Uiso 1 1 calc R U . . .
H21B H 0.489038 0.267558 0.608502 0.063 Uiso 1 1 calc R U . . .
H21C H 0.482045 0.217439 0.663436 0.063 Uiso 1 1 calc R U . . .
C301 C 0.40451(10) 0.0916(5) 0.3655(3) 0.0252(16) Uani 1 1 d . . . . .
C302 C 0.41391(11) 0.0064(6) 0.3998(3) 0.0274(16) Uani 1 1 d . . . . .
C303 C 0.42504(11) -0.0672(6) 0.3758(3) 0.0278(16) Uani 1 1 d . . . . .
H30G H 0.431810 -0.123072 0.399867 0.033 Uiso 1 1 calc R U . . .
C304 C 0.42676(11) -0.0631(6) 0.3182(3) 0.0280(16) Uani 1 1 d . . . . .
C305 C 0.41651(11) 0.0195(6) 0.2839(3) 0.0277(16) Uani 1 1 d . . . . .
H30H H 0.417160 0.023466 0.244040 0.033 Uiso 1 1 calc R U . . .
C306 C 0.40542(11) 0.0960(6) 0.3060(3) 0.0261(16) Uani 1 1 d . . . . .
C307 C 0.43912(12) -0.1419(6) 0.2898(3) 0.0365(19) Uani 1 1 d . . . . .
C308 C 0.44989(14) -0.2261(6) 0.3325(3) 0.041(2) Uani 1 1 d . . . . .
H30A H 0.439606 -0.266328 0.347491 0.061 Uiso 1 1 calc R U . . .
H30B H 0.457494 -0.274529 0.312516 0.061 Uiso 1 1 calc R U . . .
H30C H 0.459487 -0.191655 0.365131 0.061 Uiso 1 1 calc R U . . .
C309 C 0.45577(14) -0.0813(7) 0.2677(4) 0.057(3) Uani 1 1 d . . . . .
H30D H 0.449297 -0.026285 0.240043 0.086 Uiso 1 1 calc R U . . .
H30E H 0.465325 -0.047967 0.300827 0.086 Uiso 1 1 calc R U . . .
H30F H 0.463333 -0.130840 0.248211 0.086 Uiso 1 1 calc R U . . .
C310 C 0.42460(16) -0.1983(8) 0.2374(4) 0.071(3) Uani 1 1 d . . . . .
H31A H 0.417569 -0.144856 0.209550 0.106 Uiso 1 1 calc R U . . .
H31B H 0.432713 -0.245189 0.218092 0.106 Uiso 1 1 calc R U . . .
H31C H 0.414373 -0.240337 0.251553 0.106 Uiso 1 1 calc R U . . .
C401 C 0.39842(11) 0.3693(6) 0.3131(3) 0.0266(16) Uani 1 1 d . . . . .
C402 C 0.40623(11) 0.2904(5) 0.2832(3) 0.0237(15) Uani 1 1 d . . . . .
C403 C 0.42518(11) 0.3059(6) 0.2701(3) 0.0279(16) Uani 1 1 d . . . . .
H40G H 0.430447 0.251769 0.249384 0.034 Uiso 1 1 calc R U . . .
C404 C 0.43691(11) 0.3974(6) 0.2857(3) 0.0268(16) Uani 1 1 d . . . . .
C405 C 0.42879(11) 0.4716(6) 0.3177(3) 0.0275(16) Uani 1 1 d . . . . .
H40H H 0.436586 0.534087 0.330041 0.033 Uiso 1 1 calc R U . . .
C406 C 0.41003(11) 0.4606(6) 0.3328(3) 0.0268(16) Uani 1 1 d . . . . .
C407 C 0.45688(11) 0.4185(6) 0.2666(3) 0.0292(17) Uani 1 1 d . . . . .
C408 C 0.46597(12) 0.3173(6) 0.2444(3) 0.0374(19) Uani 1 1 d . . . . .
H40A H 0.478735 0.335615 0.232735 0.056 Uiso 1 1 calc R U . . .
H40B H 0.468903 0.264205 0.275677 0.056 Uiso 1 1 calc R U . . .
H40C H 0.456010 0.288236 0.210757 0.056 Uiso 1 1 calc R U . . .
C409 C 0.47328(11) 0.4654(6) 0.3168(3) 0.0355(18) Uani 1 1 d . . . . .
H40D H 0.485962 0.478282 0.303568 0.053 Uiso 1 1 calc R U . . .
H40E H 0.468264 0.532638 0.329448 0.053 Uiso 1 1 calc R U . . .
H40F H 0.476089 0.415359 0.349626 0.053 Uiso 1 1 calc R U . . .
C410 C 0.45251(12) 0.4995(6) 0.2169(3) 0.0374(19) Uani 1 1 d . . . . .
H41A H 0.465218 0.513922 0.204036 0.056 Uiso 1 1 calc R U . . .
H41B H 0.442088 0.470912 0.184163 0.056 Uiso 1 1 calc R U . . .
H41C H 0.447433 0.565527 0.230651 0.056 Uiso 1 1 calc R U . . .
C1C2 C 0.41666(11) 0.3548(5) 0.5658(3) 0.0250(15) Uani 1 1 d . . . . .
H1CA H 0.401512 0.349024 0.559528 0.030 Uiso 1 1 calc R U . . .
H1CB H 0.422252 0.375151 0.607061 0.030 Uiso 1 1 calc R U . . .
C2C3 C 0.41142(11) -0.0038(6) 0.4626(3) 0.0275(16) Uani 1 1 d . . . . .
H2CA H 0.396626 0.002792 0.462547 0.033 Uiso 1 1 calc R U . . .
H2CB H 0.415948 -0.075734 0.477241 0.033 Uiso 1 1 calc R U . . .
C3C4 C 0.39464(11) 0.1855(5) 0.2679(3) 0.0262(16) Uani 1 1 d . . . . .
H3CA H 0.380436 0.193038 0.273450 0.031 Uiso 1 1 calc R U . . .
H3CB H 0.393779 0.168239 0.226369 0.031 Uiso 1 1 calc R U . . .
C4C1 C 0.40241(11) 0.5414(6) 0.3709(3) 0.0278(16) Uani 1 1 d . . . . .
H4CA H 0.387676 0.528663 0.369649 0.033 Uiso 1 1 calc R U . . .
H4CB H 0.403834 0.614033 0.356082 0.033 Uiso 1 1 calc R U . . .
N1 N 0.36497(9) 0.6695(5) 0.5224(2) 0.0296(14) Uani 1 1 d . . . . .
C111 C 0.36692(13) 0.5543(6) 0.5409(4) 0.049(2) Uani 1 1 d . . . . .
H11D H 0.381234 0.530578 0.543171 0.059 Uiso 1 1 calc R U . . .
H11E H 0.357724 0.510974 0.510654 0.059 Uiso 1 1 calc R U . . .
C112 C 0.36158(18) 0.5333(10) 0.5998(5) 0.082(3) Uani 1 1 d . U . . .
H11F H 0.364673 0.598922 0.623430 0.098 Uiso 1 1 calc R U . . .
H11G H 0.346519 0.521815 0.592372 0.098 Uiso 1 1 calc R U . . .
C113 C 0.3720(2) 0.4419(11) 0.6366(6) 0.101(4) Uani 1 1 d . U . . .
H11H H 0.363726 0.420801 0.664808 0.121 Uiso 1 1 calc R U . . .
H11I H 0.372881 0.380112 0.611288 0.121 Uiso 1 1 calc R U . . .
C114 C 0.39138(19) 0.4716(10) 0.6662(5) 0.094(4) Uani 1 1 d . U . . .
H11J H 0.398050 0.411976 0.690010 0.141 Uiso 1 1 calc R U . . .
H11K H 0.399541 0.491699 0.638123 0.141 Uiso 1 1 calc R U . . .
H11L H 0.390406 0.532301 0.691528 0.141 Uiso 1 1 calc R U . . .
C121 C 0.34496(11) 0.7180(6) 0.5294(3) 0.0339(18) Uani 1 1 d . . . . .
H12G H 0.344550 0.793030 0.516523 0.041 Uiso 1 1 calc R U . . .
H12H H 0.344862 0.717883 0.571403 0.041 Uiso 1 1 calc R U . . .
C122 C 0.32563(13) 0.6632(8) 0.4961(4) 0.053(2) Uani 1 1 d . . . . .
H12I H 0.325931 0.587067 0.506855 0.063 Uiso 1 1 calc R U . . .
H12J H 0.324615 0.668661 0.453593 0.063 Uiso 1 1 calc R U . . .
C123 C 0.30718(14) 0.7181(7) 0.5121(4) 0.050(2) Uani 1 1 d . . . . .
H12K H 0.307001 0.794198 0.501247 0.060 Uiso 1 1 calc R U . . .
H12L H 0.308473 0.713610 0.554833 0.060 Uiso 1 1 calc R U . . .
C124 C 0.28703(13) 0.6654(8) 0.4802(5) 0.066(3) Uani 1 1 d . . . . .
H12D H 0.275373 0.701278 0.490856 0.099 Uiso 1 1 calc R U . . .
H12E H 0.285679 0.670766 0.437946 0.099 Uiso 1 1 calc R U . . .
H12F H 0.287149 0.590312 0.491442 0.099 Uiso 1 1 calc R U . . .
C131 C 0.36649(13) 0.6722(7) 0.4584(3) 0.041(2) Uani 1 1 d . . . . .
H13G H 0.355437 0.627199 0.434975 0.049 Uiso 1 1 calc R U . . .
H13H H 0.379863 0.641360 0.455351 0.049 Uiso 1 1 calc R U . . .
C132 C 0.36464(15) 0.7848(7) 0.4324(4) 0.048(2) Uani 1 1 d . . . . .
H13I H 0.350218 0.809313 0.426994 0.058 Uiso 1 1 calc R U . . .
H13J H 0.373485 0.833549 0.460415 0.058 Uiso 1 1 calc R U . . .
C133 C 0.37083(16) 0.7901(8) 0.3745(4) 0.061(3) Uani 1 1 d . U . . .
H13K H 0.362934 0.736258 0.347721 0.073 Uiso 1 1 calc R U . . .
H13L H 0.385631 0.772369 0.380632 0.073 Uiso 1 1 calc R U . . .
C134 C 0.36705(16) 0.8990(8) 0.3461(4) 0.069(3) Uani 1 1 d . U . . .
H13D H 0.371282 0.898388 0.308858 0.104 Uiso 1 1 calc R U . . .
H13E H 0.352362 0.916299 0.339103 0.104 Uiso 1 1 calc R U . . .
H13F H 0.375061 0.952414 0.372018 0.104 Uiso 1 1 calc R U . . .
C141 C 0.38183(11) 0.7344(6) 0.5606(3) 0.0330(18) Uani 1 1 d . . . . .
H14G H 0.381373 0.722040 0.601803 0.040 Uiso 1 1 calc R U . . .
H14H H 0.378716 0.810525 0.552088 0.040 Uiso 1 1 calc R U . . .
C142 C 0.40373(11) 0.7134(6) 0.5544(3) 0.0297(17) Uani 1 1 d . . . . .
H14I H 0.405398 0.636856 0.546822 0.036 Uiso 1 1 calc R U . . .
H14J H 0.406399 0.754139 0.520935 0.036 Uiso 1 1 calc R U . . .
C143 C 0.41911(12) 0.7460(6) 0.6101(3) 0.0332(18) Uani 1 1 d . . . . .
H14K H 0.433043 0.722826 0.607356 0.040 Uiso 1 1 calc R U . . .
H14L H 0.415669 0.708420 0.643595 0.040 Uiso 1 1 calc R U . . .
C144 C 0.41956(13) 0.8655(6) 0.6220(3) 0.040(2) Uani 1 1 d . . . . .
H14D H 0.429735 0.880834 0.658278 0.060 Uiso 1 1 calc R U . . .
H14E H 0.423314 0.903411 0.589540 0.060 Uiso 1 1 calc R U . . .
H14F H 0.405920 0.888988 0.625820 0.060 Uiso 1 1 calc R U . . .
N2 N 0.31504(10) 0.1844(5) 0.6875(3) 0.0382(16) Uani 1 1 d . . . . .
C211 C 0.30215(14) 0.1653(7) 0.7307(3) 0.047(2) Uani 1 1 d . . . . .
H21D H 0.300120 0.087630 0.733341 0.057 Uiso 1 1 calc R U . . .
H21E H 0.288437 0.197294 0.715119 0.057 Uiso 1 1 calc R U . . .
C212 C 0.31021(14) 0.2071(8) 0.7918(4) 0.056(3) Uani 1 1 d . . . . .
H21F H 0.311458 0.285386 0.790480 0.067 Uiso 1 1 calc R U . . .
H21G H 0.324101 0.177432 0.807905 0.067 Uiso 1 1 calc R U . . .
C213 C 0.29579(18) 0.1770(10) 0.8324(4) 0.082(4) Uani 1 1 d . . . . .
H21H H 0.294414 0.098637 0.832746 0.098 Uiso 1 1 calc R U . . .
H21I H 0.302281 0.199935 0.872628 0.098 Uiso 1 1 calc R U . . .
C214 C 0.27501(18) 0.2243(9) 0.8152(4) 0.075(3) Uani 1 1 d . . . . .
H21J H 0.266817 0.201869 0.842730 0.113 Uiso 1 1 calc R U . . .
H21K H 0.276156 0.302020 0.815706 0.113 Uiso 1 1 calc R U . . .
H21L H 0.268278 0.200580 0.775768 0.113 Uiso 1 1 calc R U . . .
C221 C 0.33401(13) 0.1167(7) 0.7029(3) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.329579 0.041659 0.703018 0.055 Uiso 1 1 calc R U . . .
H22B H 0.341328 0.134554 0.743327 0.055 Uiso 1 1 calc R U . . .
C222 C 0.34943(13) 0.1245(7) 0.6643(4) 0.051(2) Uani 1 1 d . . . . .
H22C H 0.357780 0.189834 0.674260 0.061 Uiso 1 1 calc R U . . .
H22D H 0.341948 0.129386 0.622909 0.061 Uiso 1 1 calc R U . . .
C223 C 0.36369(14) 0.0271(7) 0.6727(4) 0.046(2) Uani 1 1 d . . . . .
H22E H 0.375833 0.042834 0.656616 0.055 Uiso 1 1 calc R U . . .
H22F H 0.368642 0.012829 0.715025 0.055 Uiso 1 1 calc R U . . .
C224 C 0.35312(14) -0.0693(7) 0.6436(4) 0.055(3) Uani 1 1 d . . . . .
H22G H 0.362730 -0.129353 0.650000 0.083 Uiso 1 1 calc R U . . .
H22H H 0.341243 -0.085981 0.659974 0.083 Uiso 1 1 calc R U . . .
H22I H 0.348432 -0.055983 0.601578 0.083 Uiso 1 1 calc R U . . .
C231 C 0.32175(13) 0.3008(7) 0.6887(4) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.330913 0.315345 0.727427 0.052 Uiso 1 1 calc R U . . .
H23B H 0.330052 0.310261 0.659180 0.052 Uiso 1 1 calc R U . . .
C232 C 0.30502(12) 0.3830(6) 0.6777(4) 0.042(2) Uani 1 1 d . . . . .
H23C H 0.296565 0.375056 0.706991 0.050 Uiso 1 1 calc R U . . .
H23D H 0.295955 0.371332 0.638565 0.050 Uiso 1 1 calc R U . . .
C233 C 0.31370(14) 0.4942(6) 0.6810(4) 0.047(2) Uani 1 1 d . . . . .
H23E H 0.323249 0.499645 0.654547 0.057 Uiso 1 1 calc R U . . .
H23F H 0.321707 0.507824 0.721294 0.057 Uiso 1 1 calc R U . . .
C234 C 0.29696(15) 0.5789(8) 0.6643(4) 0.061(2) Uani 1 1 d . . . . .
H23G H 0.303355 0.649459 0.667146 0.091 Uiso 1 1 calc R U . . .
H23H H 0.289172 0.566756 0.624171 0.091 Uiso 1 1 calc R U . . .
H23I H 0.287629 0.574936 0.690929 0.091 Uiso 1 1 calc R U . . .
C241 C 0.30282(12) 0.1595(6) 0.6260(3) 0.0379(19) Uani 1 1 d . . . . .
H24A H 0.290388 0.205050 0.617177 0.045 Uiso 1 1 calc R U . . .
H24B H 0.311307 0.178038 0.597991 0.045 Uiso 1 1 calc R U . . .
C242 C 0.29621(15) 0.0440(8) 0.6168(4) 0.062(3) Uani 1 1 d . U . . .
H24C H 0.301936 0.016583 0.584392 0.075 Uiso 1 1 calc R U . A 1
H24D H 0.303176 0.004740 0.652362 0.075 Uiso 1 1 calc R U . A 1
C243 C 0.2763(3) 0.0161(14) 0.6053(8) 0.058(5) Uani 0.581(13) 1 d . U P B 1
H24E H 0.268816 0.061510 0.572895 0.069 Uiso 0.581(13) 1 calc R U P B 1
H24F H 0.270889 0.033553 0.640028 0.069 Uiso 0.581(13) 1 calc R U P B 1
C244 C 0.2706(3) -0.0999(14) 0.5888(8) 0.063(4) Uani 0.581(13) 1 d . U P B 1
H24G H 0.255619 -0.108637 0.581647 0.094 Uiso 0.581(13) 1 calc R U P B 1
H24H H 0.275220 -0.118484 0.553469 0.094 Uiso 0.581(13) 1 calc R U P B 1
H24I H 0.277304 -0.146576 0.620928 0.094 Uiso 0.581(13) 1 calc R U P B 1
C245 C 0.2785(4) 0.0383(19) 0.5612(10) 0.061(2) Uani 0.419(13) 1 d . . P B 2
H24J H 0.267933 0.092242 0.563927 0.073 Uiso 0.419(13) 1 calc R U P B 2
H24K H 0.283968 0.055202 0.526573 0.073 Uiso 0.419(13) 1 calc R U P B 2
C246 C 0.2685(4) -0.071(2) 0.5535(11) 0.063(4) Uani 0.419(13) 1 d . . P B 2
H24L H 0.257421 -0.071484 0.518031 0.094 Uiso 0.419(13) 1 calc R U P B 2
H24M H 0.278864 -0.124326 0.550046 0.094 Uiso 0.419(13) 1 calc R U P B 2
H24N H 0.262838 -0.087307 0.587380 0.094 Uiso 0.419(13) 1 calc R U P B 2
C1D C 0.44940(16) 0.2351(8) 0.4156(4) 0.059(3) Uani 1 1 d . . . . .
H1DA H 0.438176 0.260402 0.383207 0.071 Uiso 1 1 calc R U . . .
H1DB H 0.443092 0.193277 0.442555 0.071 Uiso 1 1 calc R U . . .
Cl1D Cl 0.46595(6) 0.1522(2) 0.38691(10) 0.0810(10) Uani 1 1 d . . . . .
Cl2D Cl 0.46189(4) 0.34313(18) 0.45228(9) 0.0490(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O3 Er1 O1 99.18(18) . . ?
O3 Er1 O5E1 143.35(16) . . ?
O1 Er1 O5E1 86.56(17) . . ?
O3 Er1 O4E1 84.38(17) . . ?
O1 Er1 O4E1 146.28(17) . . ?
O5E1 Er1 O4E1 72.13(16) . . ?
O3 Er1 O2E1 146.84(17) . . ?
O1 Er1 O2E1 86.76(17) . . ?
O5E1 Er1 O2E1 69.14(16) . . ?
O4E1 Er1 O2E1 108.50(16) . . ?
O3 Er1 O3E1 88.11(18) . . ?
O1 Er1 O3E1 144.47(16) . . ?
O5E1 Er1 O3E1 108.04(17) . . ?
O4E1 Er1 O3E1 68.71(16) . . ?
O2E1 Er1 O3E1 69.74(17) . . ?
O3 Er1 O2 75.01(16) . . ?
O1 Er1 O2 78.89(16) . . ?
O5E1 Er1 O2 141.18(15) . . ?
O4E1 Er1 O2 133.58(16) . . ?
O2E1 Er1 O2 74.23(15) . . ?
O3E1 Er1 O2 69.46(16) . . ?
O3 Er1 O4 77.16(16) . . ?
O1 Er1 O4 78.28(16) . . ?
O5E1 Er1 O4 68.59(16) . . ?
O4E1 Er1 O4 69.81(16) . . ?
O2E1 Er1 O4 135.74(16) . . ?
O3E1 Er1 O4 137.02(15) . . ?
O2 Er1 O4 140.33(15) . . ?
N1M Mo1 O13M 99.9(3) . . ?
N1M Mo1 O14M 98.0(3) . . ?
O13M Mo1 O14M 90.0(2) . . ?
N1M Mo1 O12M 99.2(3) . . ?
O13M Mo1 O12M 88.6(2) . . ?
O14M Mo1 O12M 162.7(2) . . ?
N1M Mo1 O15M 97.1(3) . . ?
O13M Mo1 O15M 162.9(2) . . ?
O14M Mo1 O15M 88.1(2) . . ?
O12M Mo1 O15M 88.2(2) . . ?
N1M Mo1 O1C 178.6(3) . . ?
O13M Mo1 O1C 81.3(2) . . ?
O14M Mo1 O1C 81.4(2) . . ?
O12M Mo1 O1C 81.3(2) . . ?
O15M Mo1 O1C 81.61(19) . . ?
O2T Mo2 O2E1 106.9(2) . . ?
O2T Mo2 O23 102.5(3) . . ?
O2E1 Mo2 O23 96.2(2) . . ?
O2T Mo2 O25 101.5(3) . . ?
O2E1 Mo2 O25 96.1(2) . . ?
O23 Mo2 O25 148.4(2) . . ?
O2T Mo2 O12M 90.5(2) . . ?
O2E1 Mo2 O12M 162.6(2) . . ?
O23 Mo2 O12M 80.3(2) . . ?
O25 Mo2 O12M 79.3(2) . . ?
O2T Mo2 O1C 162.0(2) . . ?
O2E1 Mo2 O1C 91.1(2) . . ?
O23 Mo2 O1C 74.98(19) . . ?
O25 Mo2 O1C 75.78(19) . . ?
O12M Mo2 O1C 71.53(19) . . ?
O3T Mo3 O3E1 107.1(3) . . ?
O3T Mo3 O34 103.3(2) . . ?
O3E1 Mo3 O34 95.6(2) . . ?
O3T Mo3 O23 101.3(3) . . ?
O3E1 Mo3 O23 95.9(2) . . ?
O34 Mo3 O23 148.3(2) . . ?
O3T Mo3 O13M 90.6(2) . . ?
O3E1 Mo3 O13M 162.3(2) . . ?
O34 Mo3 O13M 80.1(2) . . ?
O23 Mo3 O13M 80.1(2) . . ?
O3T Mo3 O1C 162.1(2) . . ?
O3E1 Mo3 O1C 90.8(2) . . ?
O34 Mo3 O1C 75.4(2) . . ?
O23 Mo3 O1C 75.0(2) . . ?
O13M Mo3 O1C 71.55(18) . . ?
O4T Mo4 O4E1 107.0(3) . . ?
O4T Mo4 O34 102.4(2) . . ?
O4E1 Mo4 O34 95.8(2) . . ?
O4T Mo4 O45 103.2(2) . . ?
O4E1 Mo4 O45 95.6(2) . . ?
O34 Mo4 O45 147.5(2) . . ?
O4T Mo4 O14M 91.4(2) . . ?
O4E1 Mo4 O14M 161.6(2) . . ?
O34 Mo4 O14M 80.1(2) . . ?
O45 Mo4 O14M 79.6(2) . . ?
O4T Mo4 O1C 162.6(2) . . ?
O4E1 Mo4 O1C 90.4(2) . . ?
O34 Mo4 O1C 74.28(19) . . ?
O45 Mo4 O1C 75.28(18) . . ?
O14M Mo4 O1C 71.23(18) . . ?
O5T Mo5 O5E1 106.7(2) . . ?
O5T Mo5 O25 102.8(2) . . ?
O5E1 Mo5 O25 94.8(2) . . ?
O5T Mo5 O45 103.1(2) . . ?
O5E1 Mo5 O45 96.2(2) . . ?
O25 Mo5 O45 147.5(2) . . ?
O5T Mo5 O15M 91.9(2) . . ?
O5E1 Mo5 O15M 161.4(2) . . ?
O25 Mo5 O15M 79.6(2) . . ?
O45 Mo5 O15M 80.3(2) . . ?
O5T Mo5 O1C 163.3(2) . . ?
O5E1 Mo5 O1C 90.0(2) . . ?
O25 Mo5 O1C 74.8(2) . . ?
O45 Mo5 O1C 74.67(19) . . ?
O15M Mo5 O1C 71.43(18) . . ?
Mo1 O1C Mo3 101.4(2) . . ?
Mo1 O1C Mo2 101.2(2) . . ?
Mo3 O1C Mo2 88.79(17) . . ?
Mo1 O1C Mo4 100.5(2) . . ?
Mo3 O1C Mo4 88.23(17) . . ?
Mo2 O1C Mo4 158.2(2) . . ?
Mo1 O1C Mo5 99.94(19) . . ?
Mo3 O1C Mo5 158.6(2) . . ?
Mo2 O1C Mo5 87.25(17) . . ?
Mo4 O1C Mo5 87.69(16) . . ?
O1M N1M Mo1 179.5(8) . . ?
Mo2 O23 Mo3 115.0(2) . . ?
Mo5 O25 Mo2 115.4(3) . . ?
Mo3 O34 Mo4 115.4(2) . . ?
Mo4 O45 Mo5 116.5(2) . . ?
Mo2 O2E1 Er1 135.2(2) . . ?
Mo3 O3E1 Er1 135.3(3) . . ?
Mo4 O4E1 Er1 136.5(3) . . ?
Mo5 O5E1 Er1 137.1(3) . . ?
C12M O12M Mo1 124.4(5) . . ?
C12M O12M Mo2 122.0(5) . . ?
Mo1 O12M Mo2 105.9(2) . . ?
C13M O13M Mo1 127.2(6) . . ?
C13M O13M Mo3 126.9(6) . . ?
Mo1 O13M Mo3 105.7(2) . . ?
C14M O14M Mo1 130.9(6) . . ?
C14M O14M Mo4 122.2(6) . . ?
Mo1 O14M Mo4 106.8(2) . . ?
C15M O15M Mo1 128.7(5) . . ?
C15M O15M Mo5 121.0(5) . . ?
Mo1 O15M Mo5 107.0(2) . . ?
C101 O1 Er1 165.8(4) . . ?
C201 O2 C2M 111.5(5) . . ?
C201 O2 Er1 123.5(4) . . ?
C2M O2 Er1 124.9(4) . . ?
C301 O3 Er1 170.3(4) . . ?
C401 O4 C4M 110.2(5) . . ?
C401 O4 Er1 121.7(4) . . ?
C4M O4 Er1 128.0(4) . . ?
O1 C101 C106 120.2(6) . . ?
O1 C101 C102 121.9(6) . . ?
C106 C101 C102 117.9(6) . . ?
C103 C102 C101 120.1(6) . . ?
C103 C102 C4C1 121.6(7) . . ?
C101 C102 C4C1 118.3(6) . . ?
C102 C103 C104 124.0(7) . . ?
C103 C104 C105 115.3(6) . . ?
C103 C104 C107 120.4(6) . . ?
C105 C104 C107 124.2(6) . . ?
C104 C105 C106 123.3(6) . . ?
C105 C106 C101 119.3(6) . . ?
C105 C106 C1C2 121.1(6) . . ?
C101 C106 C1C2 119.5(6) . . ?
C108 C107 C110 108.2(6) . . ?
C108 C107 C109 108.8(6) . . ?
C110 C107 C109 108.1(6) . . ?
C108 C107 C104 112.8(6) . . ?
C110 C107 C104 108.1(6) . . ?
C109 C107 C104 110.8(6) . . ?
C202 C201 C206 123.1(7) . . ?
C202 C201 O2 117.5(6) . . ?
C206 C201 O2 119.3(6) . . ?
C201 C202 C203 117.4(6) . . ?
C201 C202 C1C2 124.3(6) . . ?
C203 C202 C1C2 118.2(6) . . ?
C204 C203 C202 122.3(7) . . ?
C203 C204 C205 117.2(6) . . ?
C203 C204 C207 122.7(6) . . ?
C205 C204 C207 120.1(6) . . ?
C204 C205 C206 122.6(6) . . ?
C201 C206 C205 117.2(6) . . ?
C201 C206 C2C3 123.0(7) . . ?
C205 C206 C2C3 119.8(6) . . ?
C204 C207 C209 110.2(5) . . ?
C204 C207 C208 109.3(6) . . ?
C209 C207 C208 110.1(6) . . ?
C204 C207 C210 111.9(6) . . ?
C209 C207 C210 107.1(6) . . ?
C208 C207 C210 108.3(6) . . ?
O3 C301 C302 120.8(6) . . ?
O3 C301 C306 120.1(6) . . ?
C302 C301 C306 118.9(6) . . ?
C303 C302 C301 119.2(6) . . ?
C303 C302 C2C3 121.7(6) . . ?
C301 C302 C2C3 119.1(6) . . ?
C302 C303 C304 123.1(7) . . ?
C303 C304 C305 117.0(7) . . ?
C303 C304 C307 124.9(7) . . ?
C305 C304 C307 118.1(6) . . ?
C306 C305 C304 122.3(6) . . ?
C305 C306 C301 119.4(6) . . ?
C305 C306 C3C4 121.1(6) . . ?
C301 C306 C3C4 119.4(6) . . ?
C308 C307 C309 107.5(7) . . ?
C308 C307 C304 112.4(6) . . ?
C309 C307 C304 109.2(7) . . ?
C308 C307 C310 108.6(7) . . ?
C309 C307 C310 109.1(7) . . ?
C304 C307 C310 109.9(7) . . ?
O4 C401 C402 119.7(6) . . ?
O4 C401 C406 119.6(6) . . ?
C402 C401 C406 120.7(7) . . ?
C403 C402 C401 118.8(7) . . ?
C403 C402 C3C4 120.5(6) . . ?
C401 C402 C3C4 120.6(6) . . ?
C402 C403 C404 123.0(7) . . ?
C405 C404 C403 115.8(7) . . ?
C405 C404 C407 121.4(7) . . ?
C403 C404 C407 122.8(6) . . ?
C406 C405 C404 124.1(7) . . ?
C405 C406 C401 117.5(6) . . ?
C405 C406 C4C1 121.9(7) . . ?
C401 C406 C4C1 120.6(6) . . ?
C404 C407 C410 108.4(6) . . ?
C404 C407 C409 110.9(6) . . ?
C410 C407 C409 108.1(6) . . ?
C404 C407 C408 113.1(6) . . ?
C410 C407 C408 108.1(6) . . ?
C409 C407 C408 108.1(6) . . ?
C106 C1C2 C202 111.9(5) . . ?
C206 C2C3 C302 114.5(6) . . ?
C306 C3C4 C402 110.9(5) . . ?
C406 C4C1 C102 109.2(5) . . ?
C141 N1 C111 110.2(6) . . ?
C141 N1 C121 105.9(5) . . ?
C111 N1 C121 112.1(6) . . ?
C141 N1 C131 111.3(6) . . ?
C111 N1 C131 106.5(6) . . ?
C121 N1 C131 110.9(6) . . ?
N1 C111 C112 113.8(8) . . ?
C113 C112 C111 118.6(10) . . ?
C114 C113 C112 109.8(12) . . ?
N1 C121 C122 115.5(6) . . ?
C121 C122 C123 107.8(7) . . ?
C122 C123 C124 110.4(7) . . ?
N1 C131 C132 113.1(6) . . ?
C133 C132 C131 112.6(7) . . ?
C132 C133 C134 112.6(8) . . ?
N1 C141 C142 116.7(6) . . ?
C143 C142 C141 110.1(6) . . ?
C142 C143 C144 113.8(6) . . ?
C211 N2 C221 109.3(6) . . ?
C211 N2 C241 110.3(6) . . ?
C221 N2 C241 110.6(6) . . ?
C211 N2 C231 110.7(6) . . ?
C221 N2 C231 108.2(6) . . ?
C241 N2 C231 107.8(6) . . ?
N2 C211 C212 117.2(8) . . ?
C211 C212 C213 111.4(9) . . ?
C214 C213 C212 114.1(8) . . ?
N2 C221 C222 117.9(7) . . ?
C221 C222 C223 110.8(7) . . ?
C224 C223 C222 112.1(7) . . ?
C232 C231 N2 117.0(7) . . ?
C231 C232 C233 111.6(7) . . ?
C232 C233 C234 112.6(7) . . ?
C242 C241 N2 114.0(7) . . ?
C243 C242 C241 121.4(11) . . ?
C241 C242 C245 107.7(11) . . ?
C242 C243 C244 118.4(15) . . ?
C246 C245 C242 111.8(18) . . ?
Cl2D C1D Cl1D 112.7(6) . . ?
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 O3 2.107(4) . ?
Er1 O1 2.120(5) . ?
Er1 O5E1 2.408(5) . ?
Er1 O4E1 2.429(5) . ?
Er1 O2E1 2.445(5) . ?
Er1 O3E1 2.479(5) . ?
Er1 O2 2.518(4) . ?
Er1 O4 2.552(4) . ?
Mo1 N1M 1.755(7) . ?
Mo1 O13M 1.995(5) . ?
Mo1 O14M 1.998(5) . ?
Mo1 O12M 2.006(6) . ?
Mo1 O15M 2.012(5) . ?
Mo1 O1C 2.109(5) . ?
Mo2 O2T 1.694(5) . ?
Mo2 O2E1 1.755(5) . ?
Mo2 O23 1.900(6) . ?
Mo2 O25 1.917(5) . ?
Mo2 O12M 2.276(6) . ?
Mo2 O1C 2.313(5) . ?
Mo3 O3T 1.692(5) . ?
Mo3 O3E1 1.746(5) . ?
Mo3 O34 1.908(5) . ?
Mo3 O23 1.923(5) . ?
Mo3 O13M 2.282(5) . ?
Mo3 O1C 2.296(5) . ?
Mo4 O4T 1.701(5) . ?
Mo4 O4E1 1.741(5) . ?
Mo4 O34 1.912(5) . ?
Mo4 O45 1.915(5) . ?
Mo4 O14M 2.262(5) . ?
Mo4 O1C 2.341(5) . ?
Mo5 O5T 1.700(5) . ?
Mo5 O5E1 1.743(5) . ?
Mo5 O25 1.901(5) . ?
Mo5 O45 1.918(5) . ?
Mo5 O15M 2.249(5) . ?
Mo5 O1C 2.364(5) . ?
O1M N1M 1.213(8) . ?
O12M C12M 1.411(10) . ?
O13M C13M 1.333(11) . ?
O14M C14M 1.370(10) . ?
O15M C15M 1.396(9) . ?
O1 C101 1.320(8) . ?
O2 C201 1.403(8) . ?
O2 C2M 1.445(8) . ?
O3 C301 1.320(8) . ?
O4 C401 1.379(8) . ?
O4 C4M 1.430(7) . ?
C101 C106 1.407(9) . ?
C101 C102 1.412(10) . ?
C102 C103 1.365(10) . ?
C102 C4C1 1.530(9) . ?
C103 C104 1.390(9) . ?
C104 C105 1.392(9) . ?
C104 C107 1.540(10) . ?
C105 C106 1.397(10) . ?
C106 C1C2 1.509(9) . ?
C107 C108 1.523(9) . ?
C107 C110 1.529(10) . ?
C107 C109 1.537(10) . ?
C201 C202 1.368(9) . ?
C201 C206 1.390(10) . ?
C202 C203 1.413(10) . ?
C202 C1C2 1.524(9) . ?
C203 C204 1.384(9) . ?
C204 C205 1.394(9) . ?
C204 C207 1.523(9) . ?
C205 C206 1.394(10) . ?
C206 C2C3 1.512(9) . ?
C207 C209 1.524(10) . ?
C207 C208 1.535(10) . ?
C207 C210 1.548(10) . ?
C301 C302 1.401(9) . ?
C301 C306 1.416(9) . ?
C302 C303 1.385(10) . ?
C302 C2C3 1.531(9) . ?
C303 C304 1.387(10) . ?
C304 C305 1.394(10) . ?
C304 C307 1.536(10) . ?
C305 C306 1.385(9) . ?
C306 C3C4 1.514(9) . ?
C307 C308 1.523(10) . ?
C307 C309 1.532(11) . ?
C307 C310 1.554(11) . ?
C401 C402 1.386(9) . ?
C401 C406 1.403(10) . ?
C402 C403 1.383(10) . ?
C402 C3C4 1.530(10) . ?
C403 C404 1.393(10) . ?
C404 C405 1.385(10) . ?
C404 C407 1.524(10) . ?
C405 C406 1.383(10) . ?
C406 C4C1 1.517(9) . ?
C407 C410 1.527(10) . ?
C407 C409 1.533(9) . ?
C407 C408 1.550(10) . ?
N1 C141 1.508(9) . ?
N1 C111 1.510(9) . ?
N1 C121 1.510(9) . ?
N1 C131 1.534(9) . ?
C111 C112 1.529(13) . ?
C112 C113 1.509(15) . ?
C113 C114 1.374(16) . ?
C121 C122 1.512(11) . ?
C122 C123 1.531(12) . ?
C123 C124 1.532(12) . ?
C131 C132 1.536(11) . ?
C132 C133 1.514(12) . ?
C133 C134 1.519(13) . ?
C141 C142 1.524(10) . ?
C142 C143 1.523(10) . ?
C143 C144 1.529(10) . ?
N2 C211 1.494(10) . ?
N2 C221 1.499(10) . ?
N2 C241 1.521(9) . ?
N2 C231 1.530(10) . ?
C211 C212 1.508(12) . ?
C212 C213 1.549(14) . ?
C213 C214 1.477(14) . ?
C221 C222 1.522(11) . ?
C222 C223 1.536(11) . ?
C223 C224 1.489(12) . ?
C231 C232 1.499(11) . ?
C232 C233 1.509(11) . ?
C233 C234 1.529(12) . ?
C241 C242 1.520(12) . ?
C242 C243 1.342(17) . ?
C242 C245 1.55(2) . ?
C243 C244 1.53(2) . ?
C245 C246 1.52(3) . ?
C1D Cl2D 1.720(9) . ?
C1D Cl1D 1.761(11) . ?
