# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pr_a
_database_code_depnum_ccdc_archive 'CCDC 2299497'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_pr_a                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C2S Check 
RESPONSE: Hydrogen atoms of a disordered acetonitrile molecule
were not located.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H111 N2 O8 Pr'
_chemical_formula_weight         1297.55

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.746(5)
_cell_length_b                   16.124(3)
_cell_length_c                   21.064(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.16(3)
_cell_angle_gamma                90
_cell_volume                     6973(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3931
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      19.61

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.753
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian 
integration.
Afterwards scaling of reflection intensities was 
performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            36655
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6124
_reflns_number_gt                4506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+80.9907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6124
_refine_ls_number_parameters     450
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 1.000000 -0.25058(3) 1.250000 0.02025(15) Uani 1 2 d S T P . .
O1 O 0.9436(2) -0.1550(2) 1.1641(2) 0.0229(9) Uani 1 1 d . . . . .
O2 O 1.0827(2) -0.1871(2) 1.2128(2) 0.0230(9) Uani 1 1 d . . . . .
O1A O 1.0050(2) -0.3367(3) 1.3505(2) 0.0341(11) Uani 1 1 d . . . . .
O2A O 1.1055(2) -0.3263(2) 1.3177(2) 0.0250(9) Uani 1 1 d . . . . .
C1A C 1.0344(4) -0.3605(5) 1.4732(4) 0.049(2) Uani 1 1 d . . . . .
H1AA H 1.074295 -0.366483 1.520961 0.074 Uiso 1 1 calc R U . . .
H1AB H 1.009067 -0.313463 1.474911 0.074 Uiso 1 1 calc R U . . .
H1AC H 1.008455 -0.411314 1.461846 0.074 Uiso 1 1 calc R U . . .
C2A C 1.0520(3) -0.3455(4) 1.4147(4) 0.0309(15) Uani 1 1 d . . . . .
C3A C 1.1176(3) -0.3446(4) 1.4350(3) 0.0315(15) Uani 1 1 d . . . . .
H3A H 1.148974 -0.351014 1.485609 0.038 Uiso 1 1 calc R U . . .
C4A C 1.1402(3) -0.3350(3) 1.3856(4) 0.0275(14) Uani 1 1 d . . . . .
C5A C 1.2130(3) -0.3365(5) 1.4167(4) 0.0380(17) Uani 1 1 d . . . . .
H5AA H 1.234967 -0.343585 1.470070 0.057 Uiso 1 1 calc R U . . .
H5AB H 1.224326 -0.382786 1.395019 0.057 Uiso 1 1 calc R U . . .
H5AC H 1.226874 -0.284230 1.405105 0.057 Uiso 1 1 calc R U . . .
C2M C 1.1256(3) -0.2357(4) 1.1974(4) 0.0319(16) Uani 1 1 d . . . . .
H2MA H 1.117590 -0.294811 1.200298 0.048 Uiso 1 1 calc R U . . .
H2MB H 1.117291 -0.222558 1.148039 0.048 Uiso 1 1 calc R U . . .
H2MC H 1.170948 -0.222566 1.233539 0.048 Uiso 1 1 calc R U . . .
C101 C 0.9087(3) -0.0998(4) 1.1132(3) 0.0236(13) Uani 1 1 d . . . . .
C102 C 0.8495(3) -0.0700(3) 1.1049(3) 0.0205(12) Uani 1 1 d . . . . .
C103 C 0.8166(3) -0.0079(4) 1.0534(3) 0.0251(13) Uani 1 1 d . . . . .
H10A H 0.776663 0.011809 1.047941 0.030 Uiso 1 1 calc R U . . .
C104 C 0.8387(3) 0.0268(4) 1.0097(3) 0.0277(14) Uani 1 1 d . . . . .
C105 C 0.8969(3) -0.0054(4) 1.0187(3) 0.0289(14) Uani 1 1 d . . . . .
H10B H 0.913169 0.016310 0.989023 0.035 Uiso 1 1 calc R U . . .
C106 C 0.9323(3) -0.0676(4) 1.0686(3) 0.0255(14) Uani 1 1 d . . . . .
C107 C 0.8022(4) 0.0981(4) 0.9562(4) 0.0398(18) Uani 1 1 d . . . . .
C108 C 0.7950(6) 0.0755(8) 0.8767(6) 0.030(3) Uani 0.533(10) 1 d . U P A 1
H10C H 0.837158 0.056946 0.883994 0.046 Uiso 0.533(10) 1 calc R U P A 1
H10D H 0.762768 0.031236 0.853139 0.046 Uiso 0.533(10) 1 calc R U P A 1
H10E H 0.780759 0.124879 0.845255 0.046 Uiso 0.533(10) 1 calc R U P A 1
C109 C 0.7461(7) 0.1235(9) 0.9483(7) 0.039(3) Uani 0.533(10) 1 d . U P A 1
H10F H 0.728967 0.168958 0.912644 0.058 Uiso 0.533(10) 1 calc R U P A 1
H10G H 0.715041 0.077352 0.930660 0.058 Uiso 0.533(10) 1 calc R U P A 1
H10H H 0.752778 0.142875 0.995666 0.058 Uiso 0.533(10) 1 calc R U P A 1
C110 C 0.8559(7) 0.1710(9) 0.9802(8) 0.045(4) Uani 0.533(10) 1 d . U P A 1
H11A H 0.896148 0.148082 0.985113 0.068 Uiso 0.533(10) 1 calc R U P A 1
H11B H 0.839225 0.214574 0.942706 0.068 Uiso 0.533(10) 1 calc R U P A 1
H11C H 0.864927 0.194449 1.027317 0.068 Uiso 0.533(10) 1 calc R U P A 1
C111 C 0.7300(7) 0.0640(9) 0.9002(8) 0.034(4) Uani 0.467(10) 1 d . U P A 2
H11D H 0.712457 0.036150 0.927920 0.051 Uiso 0.467(10) 1 calc R U P A 2
H11E H 0.701631 0.110524 0.872596 0.051 Uiso 0.467(10) 1 calc R U P A 2
H11F H 0.731952 0.024551 0.865939 0.051 Uiso 0.467(10) 1 calc R U P A 2
C112 C 0.7826(8) 0.1660(9) 1.0019(8) 0.037(4) Uani 0.467(10) 1 d . U P A 2
H11G H 0.762398 0.136535 1.026114 0.056 Uiso 0.467(10) 1 calc R U P A 2
H11H H 0.821951 0.194439 1.038912 0.056 Uiso 0.467(10) 1 calc R U P A 2
H11I H 0.751796 0.206788 0.967443 0.056 Uiso 0.467(10) 1 calc R U P A 2
C113 C 0.8290(8) 0.1360(10) 0.9238(9) 0.044(4) Uani 0.467(10) 1 d . U P A 2
H11J H 0.799745 0.179582 0.891746 0.066 Uiso 0.467(10) 1 calc R U P A 2
H11K H 0.870283 0.160953 0.960712 0.066 Uiso 0.467(10) 1 calc R U P A 2
H11L H 0.837342 0.096162 0.894287 0.066 Uiso 0.467(10) 1 calc R U P A 2
C201 C 1.0922(3) -0.1016(3) 1.2094(3) 0.0218(13) Uani 1 1 d . . . . .
C202 C 1.0531(3) -0.0594(4) 1.1436(3) 0.0225(13) Uani 1 1 d . . . . .
C203 C 1.0678(3) 0.0240(4) 1.1405(3) 0.0273(14) Uani 1 1 d . . . . .
H20A H 1.042797 0.053352 1.095764 0.033 Uiso 1 1 calc R U . . .
C204 C 1.1173(3) 0.0654(4) 1.1999(4) 0.0286(15) Uani 1 1 d . . . . .
C205 C 1.1518(3) 0.0216(4) 1.2658(3) 0.0252(13) Uani 1 1 d . . . . .
H20B H 1.184676 0.049467 1.307871 0.030 Uiso 1 1 calc R U . . .
C206 C 1.1395(3) -0.0614(4) 1.2718(3) 0.0212(13) Uani 1 1 d . . . . .
C207 C 1.1342(3) 0.1568(4) 1.1946(4) 0.0352(16) Uani 1 1 d . . . . .
C208 C 1.0873(8) 0.2037(9) 1.1305(8) 0.034(4) Uani 0.472(13) 1 d . U P B 1
H20C H 1.043829 0.197835 1.124668 0.051 Uiso 0.472(13) 1 calc R U P B 1
H20D H 1.099732 0.262326 1.137195 0.051 Uiso 0.472(13) 1 calc R U P B 1
H20E H 1.086745 0.182340 1.086672 0.051 Uiso 0.472(13) 1 calc R U P B 1
C209 C 1.1401(7) 0.2104(9) 1.2660(7) 0.030(4) Uani 0.472(13) 1 d . U P B 1
H20F H 1.171050 0.182743 1.311904 0.045 Uiso 0.472(13) 1 calc R U P B 1
H20G H 1.155331 0.266715 1.265506 0.045 Uiso 0.472(13) 1 calc R U P B 1
H20H H 1.097254 0.212986 1.262212 0.045 Uiso 0.472(13) 1 calc R U P B 1
C210 C 1.2016(8) 0.1625(10) 1.2073(9) 0.045(5) Uani 0.472(13) 1 d . U P B 1
H21A H 1.231110 0.130054 1.250807 0.068 Uiso 0.472(13) 1 calc R U P B 1
H21B H 1.202550 0.140670 1.164407 0.068 Uiso 0.472(13) 1 calc R U P B 1
H21C H 1.215536 0.220657 1.214929 0.068 Uiso 0.472(13) 1 calc R U P B 1
C211 C 1.0692(7) 0.2041(8) 1.1474(8) 0.034(3) Uani 0.528(13) 1 d . U P B 2
H21D H 1.042089 0.173649 1.101731 0.051 Uiso 0.528(13) 1 calc R U P B 2
H21E H 1.046093 0.209075 1.174863 0.051 Uiso 0.528(13) 1 calc R U P B 2
H21F H 1.078478 0.259607 1.135938 0.051 Uiso 0.528(13) 1 calc R U P B 2
C212 C 1.1754(7) 0.1943(9) 1.2595(7) 0.041(4) Uani 0.528(13) 1 d . U P B 2
H21G H 1.182963 0.251694 1.250350 0.062 Uiso 0.528(13) 1 calc R U P B 2
H21H H 1.155949 0.194062 1.291021 0.062 Uiso 0.528(13) 1 calc R U P B 2
H21I H 1.216852 0.164309 1.283929 0.062 Uiso 0.528(13) 1 calc R U P B 2
C213 C 1.1673(7) 0.1532(9) 1.1431(8) 0.045(4) Uani 0.528(13) 1 d . U P B 2
H21J H 1.137331 0.126074 1.096460 0.067 Uiso 0.528(13) 1 calc R U P B 2
H21K H 1.176358 0.209725 1.133570 0.067 Uiso 0.528(13) 1 calc R U P B 2
H21L H 1.208047 0.121732 1.168297 0.067 Uiso 0.528(13) 1 calc R U P B 2
C1C2 C 0.9954(3) -0.0994(4) 1.0779(3) 0.0257(14) Uani 1 1 d . . . . .
H1CA H 0.997482 -0.087344 1.033054 0.031 Uiso 1 1 calc R U . . .
H1CB H 0.997577 -0.160283 1.084764 0.031 Uiso 1 1 calc R U . . .
C2C1 C 1.1747(3) -0.1038(4) 1.3464(3) 0.0256(14) Uani 1 1 d . . . . .
H2C1 H 1.166972 -0.164361 1.340180 0.031 Uiso 1 1 calc R U . . .
H2C2 H 1.222201 -0.094067 1.369578 0.031 Uiso 1 1 calc R U . . .
N1 N 0.500000 0.0655(4) 0.750000 0.046(3) Uani 1 2 d S T P . .
C11N C 0.5355(4) 0.1200(4) 0.8177(5) 0.051(2) Uani 1 1 d . . . . .
H11N H 0.570226 0.150438 0.814454 0.061 Uiso 1 1 calc R U . . .
H11M H 0.504369 0.161671 0.816382 0.061 Uiso 1 1 calc R U . . .
C12N C 0.5663(4) 0.0764(5) 0.8915(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.532620 0.044982 0.895949 0.077 Uiso 1 1 calc R U . . .
H12B H 0.599688 0.036626 0.895385 0.077 Uiso 1 1 calc R U . . .
C13N C 0.5967(4) 0.1385(5) 0.9510(6) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.562909 0.177468 0.947268 0.075 Uiso 1 1 calc R U . . .
H13B H 0.629303 0.170857 0.945281 0.075 Uiso 1 1 calc R U . . .
C14N C 0.6301(5) 0.0971(7) 1.0272(6) 0.082(4) Uani 1 1 d . . . . .
H14A H 0.649698 0.139742 1.065378 0.123 Uiso 1 1 calc R U . . .
H14B H 0.597747 0.065825 1.033368 0.123 Uiso 1 1 calc R U . . .
H14C H 0.664088 0.059220 1.031381 0.123 Uiso 1 1 calc R U . . .
C21N C 0.4513(5) 0.0065(5) 0.7562(7) 0.071(3) Uani 1 1 d . . . . .
H21N H 0.425831 -0.023626 0.709193 0.085 Uiso 1 1 calc R U . . .
H21M H 0.476145 -0.035040 0.794962 0.085 Uiso 1 1 calc R U . . .
C22N C 0.4045(4) 0.0510(5) 0.7739(6) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.429107 0.087534 0.817026 0.070 Uiso 1 1 calc R U . . .
H22B H 0.374210 0.085845 0.731764 0.070 Uiso 1 1 calc R U . . .
C23N C 0.3662(4) -0.0121(5) 0.7903(4) 0.0435(19) Uani 1 1 d . . . . .
H23A H 0.396769 -0.048989 0.830459 0.052 Uiso 1 1 calc R U . . .
H23B H 0.339951 -0.046671 0.746171 0.052 Uiso 1 1 calc R U . . .
C24N C 0.3213(4) 0.0304(6) 0.8124(4) 0.048(2) Uani 1 1 d . . . . .
H24A H 0.297155 -0.011650 0.822699 0.072 Uiso 1 1 calc R U . . .
H24B H 0.347350 0.063953 0.856550 0.072 Uiso 1 1 calc R U . . .
H24C H 0.290595 0.066269 0.772357 0.072 Uiso 1 1 calc R U . . .
N1S N 0.5497(7) 0.3228(8) 0.8184(8) 0.047(3) Uani 0.5 1 d . . P . .
C1S C 0.5260(7) 0.3820(9) 0.7858(7) 0.031(3) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.4557(6) 0.750000 0.044(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.238(4) 2_757 ?
Pr1 O1 2.238(4) . ?
Pr1 O1A 2.484(4) 2_757 ?
Pr1 O1A 2.484(4) . ?
Pr1 O2A 2.493(4) . ?
Pr1 O2A 2.493(4) 2_757 ?
Pr1 O2 2.657(4) . ?
Pr1 O2 2.657(4) 2_757 ?
O1 C101 1.317(7) . ?
O2 C201 1.405(7) . ?
O2 C2M 1.445(7) . ?
O1A C2A 1.256(8) . ?
O2A C4A 1.250(7) . ?
C1A C2A 1.506(9) . ?
C2A C3A 1.393(10) . ?
C3A C4A 1.399(9) . ?
C4A C5A 1.509(9) . ?
C101 C102 1.412(8) . ?
C101 C106 1.411(8) . ?
C102 C103 1.393(8) . ?
C102 C2C1 1.508(8) 2_757 ?
C103 C104 1.388(9) . ?
C104 C105 1.399(9) . ?
C104 C107 1.536(9) . ?
C105 C106 1.388(9) . ?
C106 C1C2 1.502(9) . ?
C107 C113 1.298(17) . ?
C107 C109 1.321(15) . ?
C107 C111 1.614(16) . ?
C107 C110 1.616(16) . ?
C107 C108 1.638(13) . ?
C107 C112 1.670(16) . ?
C201 C206 1.387(8) . ?
C201 C202 1.398(8) . ?
C202 C203 1.398(8) . ?
C202 C1C2 1.517(8) . ?
C203 C204 1.383(9) . ?
C204 C205 1.398(9) . ?
C204 C207 1.546(9) . ?
C205 C206 1.388(8) . ?
C206 C2C1 1.523(8) . ?
C207 C212 1.360(15) . ?
C207 C208 1.457(16) . ?
C207 C210 1.488(17) . ?
C207 C211 1.552(15) . ?
C207 C213 1.630(15) . ?
C207 C209 1.678(15) . ?
N1 C11N 1.519(9) 2_656 ?
N1 C11N 1.519(9) . ?
N1 C21N 1.553(8) 2_656 ?
N1 C21N 1.553(8) . ?
C11N C12N 1.518(12) . ?
C12N C13N 1.480(13) . ?
C13N C14N 1.540(12) . ?
C21N C22N 1.519(10) . ?
C22N C23N 1.513(10) . ?
C23N C24N 1.525(10) . ?
N1S C1S 1.144(18) . ?
C1S C2S 1.377(17) . ?
C1S C1S 1.39(3) 2_656 ?

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 Pr1 O1 92.9(2) 2_757 . ?
O1 Pr1 O1A 145.78(15) 2_757 2_757 ?
O1 Pr1 O1A 86.72(15) . 2_757 ?
O1 Pr1 O1A 86.72(15) 2_757 . ?
O1 Pr1 O1A 145.78(15) . . ?
O1A Pr1 O1A 112.1(2) 2_757 . ?
O1 Pr1 O2A 81.59(14) 2_757 . ?
O1 Pr1 O2A 145.18(14) . . ?
O1A Pr1 O2A 79.48(14) 2_757 . ?
O1A Pr1 O2A 68.61(14) . . ?
O1 Pr1 O2A 145.18(14) 2_757 2_757 ?
O1 Pr1 O2A 81.59(14) . 2_757 ?
O1A Pr1 O2A 68.61(14) 2_757 2_757 ?
O1A Pr1 O2A 79.47(14) . 2_757 ?
O2A Pr1 O2A 121.34(19) . 2_757 ?
O1 Pr1 O2 75.07(13) 2_757 . ?
O1 Pr1 O2 74.17(14) . . ?
O1A Pr1 O2 71.94(14) 2_757 . ?
O1A Pr1 O2 137.76(14) . . ?
O2A Pr1 O2 71.19(13) . . ?
O2A Pr1 O2 134.41(13) 2_757 . ?
O1 Pr1 O2 74.17(14) 2_757 2_757 ?
O1 Pr1 O2 75.07(13) . 2_757 ?
O1A Pr1 O2 137.76(14) 2_757 2_757 ?
O1A Pr1 O2 71.94(14) . 2_757 ?
O2A Pr1 O2 134.40(13) . 2_757 ?
O2A Pr1 O2 71.19(13) 2_757 2_757 ?
O2 Pr1 O2 134.70(17) . 2_757 ?
C101 O1 Pr1 178.2(4) . . ?
C201 O2 C2M 111.7(4) . . ?
C201 O2 Pr1 123.7(3) . . ?
C2M O2 Pr1 124.5(3) . . ?
C2A O1A Pr1 128.1(4) . . ?
C4A O2A Pr1 127.2(4) . . ?
O1A C2A C3A 125.5(6) . . ?
O1A C2A C1A 115.9(6) . . ?
C3A C2A C1A 118.5(6) . . ?
C2A C3A C4A 124.1(6) . . ?
O2A C4A C3A 125.9(6) . . ?
O2A C4A C5A 116.8(6) . . ?
C3A C4A C5A 117.3(6) . . ?
O1 C101 C102 120.7(5) . . ?
O1 C101 C106 119.6(6) . . ?
C102 C101 C106 119.7(6) . . ?
C103 C102 C101 118.4(5) . . ?
C103 C102 C2C1 122.1(6) . 2_757 ?
C101 C102 C2C1 119.4(5) . 2_757 ?
C104 C103 C102 123.8(6) . . ?
C103 C104 C105 116.0(6) . . ?
C103 C104 C107 121.8(6) . . ?
C105 C104 C107 122.2(6) . . ?
C106 C105 C104 123.4(6) . . ?
C105 C106 C101 118.7(6) . . ?
C105 C106 C1C2 122.0(5) . . ?
C101 C106 C1C2 119.3(5) . . ?
C113 C107 C104 119.6(10) . . ?
C109 C107 C104 119.1(9) . . ?
C113 C107 C111 113.4(10) . . ?
C104 C107 C111 106.3(7) . . ?
C109 C107 C110 113.7(9) . . ?
C104 C107 C110 104.4(7) . . ?
C109 C107 C108 111.0(9) . . ?
C104 C107 C108 108.3(7) . . ?
C110 C107 C108 98.2(8) . . ?
C113 C107 C112 110.4(10) . . ?
C104 C107 C112 106.6(7) . . ?
C111 C107 C112 98.2(9) . . ?
C206 C201 C202 122.0(5) . . ?
C206 C201 O2 119.0(5) . . ?
C202 C201 O2 119.0(5) . . ?
C203 C202 C201 117.2(6) . . ?
C203 C202 C1C2 119.9(5) . . ?
C201 C202 C1C2 122.9(5) . . ?
C204 C203 C202 122.7(5) . . ?
C203 C204 C205 117.5(6) . . ?
C203 C204 C207 121.9(6) . . ?
C205 C204 C207 120.6(6) . . ?
C206 C205 C204 122.1(6) . . ?
C201 C206 C205 118.2(5) . . ?
C201 C206 C2C1 122.1(5) . . ?
C205 C206 C2C1 119.7(6) . . ?
C208 C207 C210 112.7(10) . . ?
C212 C207 C204 115.8(8) . . ?
C208 C207 C204 117.1(8) . . ?
C210 C207 C204 110.0(8) . . ?
C212 C207 C211 113.9(9) . . ?
C204 C207 C211 107.8(7) . . ?
C212 C207 C213 109.9(9) . . ?
C204 C207 C213 104.1(7) . . ?
C211 C207 C213 104.3(9) . . ?
C208 C207 C209 104.1(9) . . ?
C210 C207 C209 102.1(9) . . ?
C204 C207 C209 109.6(7) . . ?
C106 C1C2 C202 111.0(5) . . ?
C102 C2C1 C206 109.9(5) 2_757 . ?
C11N N1 C11N 109.3(7) 2_656 . ?
C11N N1 C21N 111.2(5) 2_656 2_656 ?
C11N N1 C21N 110.3(5) . 2_656 ?
C11N N1 C21N 110.3(5) 2_656 . ?
C11N N1 C21N 111.2(5) . . ?
C21N N1 C21N 104.5(7) 2_656 . ?
C12N C11N N1 116.6(6) . . ?
C13N C12N C11N 109.4(7) . . ?
C12N C13N C14N 111.4(8) . . ?
C22N C21N N1 113.6(6) . . ?
C23N C22N C21N 109.6(6) . . ?
C22N C23N C24N 111.1(7) . . ?
N1S C1S C2S 176.7(15) . . ?
N1S C1S C1S 123.6(10) . 2_656 ?
C2S C1S C1S 59.7(6) . 2_656 ?
C1S C2S C1S 60.6(12) 2_656 . ?

_refine_diff_density_max         1.167
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ho_a
_database_code_depnum_ccdc_archive 'CCDC 2299499'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_ho_a                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C2S Check 
RESPONSE: Hydrogen atoms of the disordered acetonitrile
molecule were not located.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (N(nBu)4)[HoIIIL(acac)2]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H111 Ho N2 O8'
_chemical_formula_weight         1321.57

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.831(5)
_cell_length_b                   16.057(3)
_cell_length_c                   21.071(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.42(3)
_cell_angle_gamma                90
_cell_volume                     6953(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8136
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      23.23

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian 
integration.
Afterwards scaling of reflection intensities was 
performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            36272
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6136
_reflns_number_gt                5110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 1.77, Darmstadt 2016
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+157.0886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6136
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.500000 0.74563(3) 0.750000 0.02040(14) Uani 1 2 d S T P . .
O1 O 0.4456(2) 0.6541(3) 0.6665(2) 0.0253(10) Uani 1 1 d . . . . .
O2 O 0.4188(2) 0.6863(3) 0.7868(3) 0.0246(10) Uani 1 1 d . . . . .
O1A O 0.6003(2) 0.8195(3) 0.8120(2) 0.0246(10) Uani 1 1 d . . . . .
O2A O 0.5014(2) 0.8282(3) 0.8440(3) 0.0321(11) Uani 1 1 d . . . . .
C1A C 0.7084(4) 0.8360(5) 0.9102(4) 0.0386(18) Uani 1 1 d . . . . .
H1AA H 0.731046 0.844890 0.963568 0.058 Uiso 1 1 calc R U . . .
H1AB H 0.723569 0.783937 0.899640 0.058 Uiso 1 1 calc R U . . .
H1AC H 0.717714 0.882540 0.886823 0.058 Uiso 1 1 calc R U . . .
C2A C 0.6360(3) 0.8309(4) 0.8804(4) 0.0290(16) Uani 1 1 d . . . . .
C3A C 0.6148(4) 0.8410(4) 0.9306(4) 0.0307(16) Uani 1 1 d . . . . .
H3A H 0.648(5) 0.869(6) 0.984(5) 0.07(3) Uiso 1 1 d . . . . .
C4A C 0.5486(4) 0.8400(4) 0.9088(4) 0.0301(16) Uani 1 1 d . . . . .
C5A C 0.5296(4) 0.8564(6) 0.9660(4) 0.046(2) Uani 1 1 d . . . . .
H5AA H 0.568943 0.864734 1.014037 0.069 Uiso 1 1 calc R U . . .
H5AB H 0.502407 0.906413 0.952496 0.069 Uiso 1 1 calc R U . . .
H5AC H 0.505246 0.808626 0.968531 0.069 Uiso 1 1 calc R U . . .
C2M C 0.3760(4) 0.7345(5) 0.8019(4) 0.0331(17) Uani 1 1 d . . . . .
H2MA H 0.383747 0.793920 0.799206 0.050 Uiso 1 1 calc R U . . .
H2MB H 0.330657 0.721125 0.765571 0.050 Uiso 1 1 calc R U . . .
H2MC H 0.384289 0.721088 0.851359 0.050 Uiso 1 1 calc R U . . .
C101 C 0.4098(3) 0.5993(4) 0.6145(4) 0.0242(14) Uani 1 1 d . . . . .
C102 C 0.4316(3) 0.5686(4) 0.5682(4) 0.0283(15) Uani 1 1 d . . . . .
C103 C 0.3965(3) 0.5063(4) 0.5177(4) 0.0309(16) Uani 1 1 d . . . . .
H10A H 0.412902 0.484417 0.488376 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3382(3) 0.4743(4) 0.5080(4) 0.0293(16) Uani 1 1 d . . . . .
C105 C 0.3162(3) 0.5095(4) 0.5526(4) 0.0261(15) Uani 1 1 d . . . . .
H10B H 0.276203 0.490483 0.547028 0.031 Uiso 1 1 calc R U . . .
C106 C 0.3504(3) 0.5710(4) 0.6046(3) 0.0227(14) Uani 1 1 d . . . . .
C107 C 0.3027(4) 0.4033(5) 0.4557(5) 0.045(2) Uani 1 1 d . . . . .
C108 C 0.3562(8) 0.3284(9) 0.4805(8) 0.036(4) Uani 0.505(13) 1 d . . P A 1
H10C H 0.396957 0.350763 0.486682 0.054 Uiso 0.505(13) 1 calc R U P A 1
H10D H 0.364288 0.304500 0.527221 0.054 Uiso 0.505(13) 1 calc R U P A 1
H10E H 0.339553 0.285041 0.442580 0.054 Uiso 0.505(13) 1 calc R U P A 1
C109 C 0.2960(7) 0.4252(9) 0.3750(7) 0.027(3) Uani 0.505(13) 1 d . . P A 1
H10F H 0.338337 0.443354 0.382823 0.041 Uiso 0.505(13) 1 calc R U P A 1
H10G H 0.281808 0.375349 0.343850 0.041 Uiso 0.505(13) 1 calc R U P A 1
H10H H 0.264013 0.469757 0.350724 0.041 Uiso 0.505(13) 1 calc R U P A 1
C110 C 0.2452(8) 0.3783(11) 0.4460(10) 0.044(5) Uani 0.505(13) 1 d . . P A 1
H11A H 0.228521 0.332138 0.410768 0.066 Uiso 0.505(13) 1 calc R U P A 1
H11B H 0.250737 0.359814 0.493164 0.066 Uiso 0.505(13) 1 calc R U P A 1
H11C H 0.214284 0.424769 0.426960 0.066 Uiso 0.505(13) 1 calc R U P A 1
C111 C 0.3286(9) 0.3642(11) 0.4219(11) 0.045(5) Uani 0.495(13) 1 d . . P A 2
H11D H 0.298995 0.320326 0.390460 0.067 Uiso 0.495(13) 1 calc R U P A 2
H11E H 0.336106 0.403875 0.391596 0.067 Uiso 0.495(13) 1 calc R U P A 2
H11F H 0.370161 0.339300 0.458470 0.067 Uiso 0.495(13) 1 calc R U P A 2
C112 C 0.2290(8) 0.4362(11) 0.3982(8) 0.040(4) Uani 0.495(13) 1 d . . P A 2
H11G H 0.211496 0.464866 0.425470 0.060 Uiso 0.495(13) 1 calc R U P A 2
H11H H 0.230316 0.474856 0.362944 0.060 Uiso 0.495(13) 1 calc R U P A 2
H11I H 0.201198 0.388645 0.371679 0.060 Uiso 0.495(13) 1 calc R U P A 2
C113 C 0.2820(8) 0.3345(10) 0.5017(9) 0.039(4) Uani 0.495(13) 1 d . . P A 2
H11J H 0.262785 0.364588 0.526504 0.058 Uiso 0.495(13) 1 calc R U P A 2
H11K H 0.250371 0.294542 0.466739 0.058 Uiso 0.495(13) 1 calc R U P A 2
H11L H 0.320990 0.304739 0.538249 0.058 Uiso 0.495(13) 1 calc R U P A 2
C201 C 0.4084(3) 0.6012(4) 0.7904(4) 0.0235(14) Uani 1 1 d . . . . .
C202 C 0.3608(3) 0.5610(4) 0.7282(4) 0.0243(14) Uani 1 1 d . . . . .
C203 C 0.3477(3) 0.4771(4) 0.7334(4) 0.0262(15) Uani 1 1 d . . . . .
H20A H 0.314445 0.449392 0.691239 0.031 Uiso 1 1 calc R U . . .
C204 C 0.3828(3) 0.4333(4) 0.8000(4) 0.0280(16) Uani 1 1 d . . . . .
C205 C 0.4319(3) 0.4750(4) 0.8588(4) 0.0285(16) Uani 1 1 d . . . . .
H20B H 0.457094 0.445555 0.903665 0.034 Uiso 1 1 calc R U . . .
C206 C 0.4466(3) 0.5590(4) 0.8560(4) 0.0267(15) Uani 1 1 d . . . . .
C207 C 0.3655(4) 0.3419(5) 0.8050(5) 0.0375(19) Uani 1 1 d . . . . .
C208 C 0.4309(14) 0.2960(17) 0.8518(15) 0.041(6) Uani 0.50(2) 1 d . . P B 1
H20C H 0.458217 0.327433 0.897069 0.061 Uiso 0.50(2) 1 calc R U P B 1
H20D H 0.422676 0.240269 0.864267 0.061 Uiso 0.50(2) 1 calc R U P B 1
H20E H 0.453219 0.291142 0.823638 0.061 Uiso 0.50(2) 1 calc R U P B 1
C209 C 0.3227(10) 0.3050(10) 0.7403(9) 0.038(5) Uani 0.50(2) 1 d . . P B 1
H20F H 0.315032 0.247453 0.749515 0.057 Uiso 0.50(2) 1 calc R U P B 1
H20G H 0.281488 0.335738 0.717195 0.057 Uiso 0.50(2) 1 calc R U P B 1
H20H H 0.340600 0.305121 0.707454 0.057 Uiso 0.50(2) 1 calc R U P B 1
C210 C 0.3326(10) 0.3457(10) 0.8576(12) 0.045(6) Uani 0.50(2) 1 d . . P B 1
H21A H 0.362969 0.372202 0.904564 0.068 Uiso 0.50(2) 1 calc R U P B 1
H21B H 0.292142 0.377992 0.832727 0.068 Uiso 0.50(2) 1 calc R U P B 1
H21C H 0.322978 0.288988 0.866625 0.068 Uiso 0.50(2) 1 calc R U P B 1
C211 C 0.3597(10) 0.2884(10) 0.7332(9) 0.043(5) Uani 0.50(2) 1 d . . P B 2
H21D H 0.328037 0.315740 0.687154 0.065 Uiso 0.50(2) 1 calc R U P B 2
H21E H 0.402257 0.286983 0.736664 0.065 Uiso 0.50(2) 1 calc R U P B 2
H21F H 0.345295 0.231428 0.733875 0.065 Uiso 0.50(2) 1 calc R U P B 2
C212 C 0.2971(8) 0.3345(10) 0.7909(12) 0.046(6) Uani 0.50(2) 1 d . . P B 2
H21G H 0.267769 0.368002 0.747812 0.068 Uiso 0.50(2) 1 calc R U P B 2
H21H H 0.283485 0.276046 0.781771 0.068 Uiso 0.50(2) 1 calc R U P B 2
H21I H 0.295684 0.354598 0.833964 0.068 Uiso 0.50(2) 1 calc R U P B 2
C213 C 0.4147(15) 0.2932(18) 0.8698(16) 0.048(7) Uani 0.50(2) 1 d . . P B 2
H21J H 0.457818 0.301021 0.875475 0.073 Uiso 0.50(2) 1 calc R U P B 2
H21K H 0.415417 0.312497 0.914293 0.073 Uiso 0.50(2) 1 calc R U P B 2
H21L H 0.403218 0.233946 0.862100 0.073 Uiso 0.50(2) 1 calc R U P B 2
C1C2 C 0.3252(3) 0.6032(4) 0.6532(4) 0.0246(14) Uani 1 1 d . . . . .
H1CA H 0.277934 0.591934 0.629540 0.030 Uiso 1 1 calc R U . . .
H1CB H 0.331774 0.664180 0.659403 0.030 Uiso 1 1 calc R U . . .
C2C1 C 0.5041(3) 0.5995(5) 0.9209(4) 0.0281(15) Uani 1 1 d . . . . .
H2C1 H 0.502178 0.587975 0.965962 0.034 Uiso 1 1 calc R U . . .
H2C2 H 0.501426 0.660556 0.913482 0.034 Uiso 1 1 calc R U . . .
N1 N 0.000000 0.4376(5) 0.250000 0.051(3) Uani 1 2 d S T P . .
C11N C 0.0475(5) 0.4941(5) 0.2422(7) 0.062(3) Uani 1 1 d . . . . .
H11N H 0.022213 0.535023 0.202667 0.074 Uiso 1 1 calc R U . . .
H11M H 0.073107 0.525573 0.288643 0.074 Uiso 1 1 calc R U . . .
C12N C 0.0944(5) 0.4495(5) 0.2248(6) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.124042 0.413615 0.266813 0.068 Uiso 1 1 calc R U . . .
H12B H 0.069734 0.413455 0.181068 0.068 Uiso 1 1 calc R U . . .
C13N C 0.1337(4) 0.5121(6) 0.2100(5) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.160588 0.545546 0.254977 0.053 Uiso 1 1 calc R U . . .
H13B H 0.103894 0.550484 0.170453 0.053 Uiso 1 1 calc R U . . .
C14N C 0.1780(4) 0.4689(6) 0.1872(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.202910 0.510844 0.177937 0.074 Uiso 1 1 calc R U . . .
H14B H 0.208062 0.431577 0.226652 0.074 Uiso 1 1 calc R U . . .
H14C H 0.151429 0.436510 0.142217 0.074 Uiso 1 1 calc R U . . .
C21N C 0.0351(4) 0.3812(5) 0.3162(6) 0.049(2) Uani 1 1 d . . . . .
H21N H 0.069370 0.350667 0.312461 0.059 Uiso 1 1 calc R U . . .
H21M H 0.003710 0.339546 0.314463 0.059 Uiso 1 1 calc R U . . .
C22N C 0.0665(5) 0.4250(6) 0.3908(7) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.100110 0.464405 0.394908 0.077 Uiso 1 1 calc R U . . .
H22B H 0.033089 0.457172 0.395103 0.077 Uiso 1 1 calc R U . . .
C23N C 0.0970(5) 0.3621(7) 0.4518(6) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.129074 0.328813 0.446019 0.073 Uiso 1 1 calc R U . . .
H23B H 0.062851 0.323615 0.447848 0.073 Uiso 1 1 calc R U . . .
C24N C 0.1309(5) 0.4024(8) 0.5282(7) 0.087(4) Uani 1 1 d . . . . .
H24A H 0.149980 0.358967 0.565934 0.130 Uiso 1 1 calc R U . . .
H24B H 0.165400 0.439641 0.532781 0.130 Uiso 1 1 calc R U . . .
H24C H 0.099171 0.434442 0.534611 0.130 Uiso 1 1 calc R U . . .
N1S N 0.4503(7) 0.3207(8) 0.6800(8) 0.044(3) Uani 0.5 1 d . . P . .
C1S C 0.4732(7) 0.3808(9) 0.7151(8) 0.030(3) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.4534(7) 0.750000 0.043(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.151(4) 2_656 ?
Ho1 O1 2.151(4) . ?
Ho1 O2A 2.371(4) . ?
Ho1 O2A 2.371(4) 2_656 ?
Ho1 O1A 2.380(5) . ?
Ho1 O1A 2.380(4) 2_656 ?
Ho1 O2 2.602(4) . ?
Ho1 O2 2.602(4) 2_656 ?
O1 C101 1.326(8) . ?
O2 C201 1.398(8) . ?
O2 C2M 1.440(8) . ?
O1A C2A 1.263(8) . ?
O2A C4A 1.268(9) . ?
C1A C2A 1.511(10) . ?
C2A C3A 1.394(10) . ?
C3A C4A 1.402(10) . ?
C4A C5A 1.509(10) . ?
C101 C106 1.398(9) . ?
C101 C102 1.408(9) . ?
C102 C103 1.390(10) . ?
C102 C2C1 1.513(10) 2_656 ?
C103 C104 1.396(10) . ?
C104 C105 1.405(10) . ?
C104 C107 1.512(10) . ?
C105 C106 1.390(9) . ?
C106 C1C2 1.517(9) . ?
C107 C111 1.316(17) . ?
C107 C110 1.339(17) . ?
C107 C112 1.635(18) . ?
C107 C108 1.635(16) . ?
C107 C109 1.665(15) . ?
C107 C113 1.697(17) . ?
C201 C202 1.384(10) . ?
C201 C206 1.386(9) . ?
C202 C203 1.399(9) . ?
C202 C1C2 1.523(9) . ?
C203 C204 1.406(10) . ?
C204 C205 1.373(10) . ?
C204 C207 1.542(10) . ?
C205 C206 1.402(10) . ?
C206 C2C1 1.508(10) . ?
C207 C209 1.358(18) . ?
C207 C213 1.49(3) . ?
C207 C212 1.506(17) . ?
C207 C208 1.54(3) . ?
C207 C210 1.652(17) . ?
C207 C211 1.68(2) . ?
N1 C21N 1.511(10) 2 ?
N1 C21N 1.511(10) . ?
N1 C11N 1.523(9) 2 ?
N1 C11N 1.523(9) . ?
C11N C12N 1.522(10) . ?
C12N C13N 1.510(11) . ?
C13N C14N 1.531(11) . ?
C21N C22N 1.528(13) . ?
C22N C23N 1.502(15) . ?
C23N C24N 1.531(13) . ?
N1S C1S 1.169(19) . ?
C1S C2S 1.354(17) . ?
C1S C1S 1.38(3) 2_656 ?

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 Ho1 O1 93.8(3) 2_656 . ?
O1 Ho1 O2A 87.20(17) 2_656 . ?
O1 Ho1 O2A 144.44(17) . . ?
O1 Ho1 O2A 144.44(17) 2_656 2_656 ?
O1 Ho1 O2A 87.20(18) . 2_656 ?
O2A Ho1 O2A 112.0(3) . 2_656 ?
O1 Ho1 O1A 82.54(17) 2_656 . ?
O1 Ho1 O1A 144.20(16) . . ?
O2A Ho1 O1A 71.21(16) . . ?
O2A Ho1 O1A 76.39(16) 2_656 . ?
O1 Ho1 O1A 144.20(16) 2_656 2_656 ?
O1 Ho1 O1A 82.54(17) . 2_656 ?
O2A Ho1 O1A 76.40(16) . 2_656 ?
O2A Ho1 O1A 71.21(16) 2_656 2_656 ?
O1A Ho1 O1A 120.2(2) . 2_656 ?
O1 Ho1 O2 74.77(15) 2_656 . ?
O1 Ho1 O2 76.25(16) . . ?
O2A Ho1 O2 69.73(16) . . ?
O2A Ho1 O2 139.11(16) 2_656 . ?
O1A Ho1 O2 135.31(15) . . ?
O1A Ho1 O2 69.75(15) 2_656 . ?
O1 Ho1 O2 76.25(16) 2_656 2_656 ?
O1 Ho1 O2 74.77(15) . 2_656 ?
O2A Ho1 O2 139.11(16) . 2_656 ?
O2A Ho1 O2 69.73(16) 2_656 2_656 ?
O1A Ho1 O2 69.75(15) . 2_656 ?
O1A Ho1 O2 135.31(15) 2_656 2_656 ?
O2 Ho1 O2 137.1(2) . 2_656 ?
C101 O1 Ho1 177.5(4) . . ?
C201 O2 C2M 110.4(5) . . ?
C201 O2 Ho1 123.6(4) . . ?
C2M O2 Ho1 126.0(4) . . ?
C2A O1A Ho1 127.4(4) . . ?
C4A O2A Ho1 127.8(4) . . ?
O1A C2A C3A 126.2(7) . . ?
O1A C2A C1A 116.7(6) . . ?
C3A C2A C1A 117.1(7) . . ?
C2A C3A C4A 122.0(7) . . ?
O2A C4A C3A 126.3(6) . . ?
O2A C4A C5A 115.1(7) . . ?
C3A C4A C5A 118.5(7) . . ?
O1 C101 C106 121.3(6) . . ?
O1 C101 C102 119.7(6) . . ?
C106 C101 C102 119.0(6) . . ?
C103 C102 C101 119.4(6) . . ?
C103 C102 C2C1 121.6(6) . 2_656 ?
C101 C102 C2C1 118.8(6) . 2_656 ?
C102 C103 C104 123.1(6) . . ?
C103 C104 C105 115.8(6) . . ?
C103 C104 C107 122.1(7) . . ?
C105 C104 C107 122.0(7) . . ?
C106 C105 C104 123.0(7) . . ?
C105 C106 C101 119.5(6) . . ?
C105 C106 C1C2 120.0(6) . . ?
C101 C106 C1C2 120.4(6) . . ?
C111 C107 C104 120.8(10) . . ?
C110 C107 C104 119.2(10) . . ?
C111 C107 C112 112.0(12) . . ?
C104 C107 C112 106.9(8) . . ?
C110 C107 C108 113.6(11) . . ?
C104 C107 C108 105.3(8) . . ?
C110 C107 C109 110.3(10) . . ?
C104 C107 C109 108.3(8) . . ?
C108 C107 C109 97.9(9) . . ?
C111 C107 C113 110.5(11) . . ?
C104 C107 C113 107.0(8) . . ?
C112 C107 C113 97.0(10) . . ?
C202 C201 C206 121.7(6) . . ?
C202 C201 O2 119.1(6) . . ?
C206 C201 O2 119.2(6) . . ?
C201 C202 C203 118.9(6) . . ?
C201 C202 C1C2 122.3(6) . . ?
C203 C202 C1C2 118.7(6) . . ?
C202 C203 C204 121.1(7) . . ?
C205 C204 C203 117.5(6) . . ?
C205 C204 C207 122.5(7) . . ?
C203 C204 C207 120.0(7) . . ?
C204 C205 C206 123.2(6) . . ?
C201 C206 C205 117.4(7) . . ?
C201 C206 C2C1 122.0(6) . . ?
C205 C206 C2C1 120.5(6) . . ?
C213 C207 C212 114.2(13) . . ?
C209 C207 C204 116.0(9) . . ?
C213 C207 C204 116.6(13) . . ?
C212 C207 C204 111.2(8) . . ?
C209 C207 C208 115.7(14) . . ?
C204 C207 C208 106.2(11) . . ?
C209 C207 C210 108.5(12) . . ?
C204 C207 C210 104.3(8) . . ?
C208 C207 C210 105.0(12) . . ?
C213 C207 C211 102.9(14) . . ?
C212 C207 C211 101.1(11) . . ?
C204 C207 C211 109.1(8) . . ?
C106 C1C2 C202 110.3(5) . . ?
C206 C2C1 C102 112.4(6) . 2_656 ?
C21N N1 C21N 106.4(8) 2 . ?
C21N N1 C11N 111.3(6) 2 2 ?
C21N N1 C11N 110.6(5) . 2 ?
C21N N1 C11N 110.6(5) 2 . ?
C21N N1 C11N 111.3(6) . . ?
C11N N1 C11N 106.8(8) 2 . ?
C12N C11N N1 115.0(6) . . ?
C13N C12N C11N 110.1(7) . . ?
C12N C13N C14N 111.1(7) . . ?
N1 C21N C22N 115.3(7) . . ?
C23N C22N C21N 110.1(7) . . ?
C22N C23N C24N 112.5(9) . . ?
N1S C1S C2S 174.3(15) . . ?
N1S C1S C1S 124.0(10) . 2_656 ?
C2S C1S C1S 59.5(7) . 2_656 ?
C1S C2S C1S 61.1(13) 2_656 . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_er_a
_database_code_depnum_ccdc_archive 'CCDC 2299500'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_er_a                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C2S Check 
RESPONSE: Hydrogen atom of a disordered acetonitrile molecule 
were not located.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (N(nBu)4)2[ErIIIL(acac)2]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H111 Er N2 O8'
_chemical_formula_weight         1323.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.790(5)
_cell_length_b                   16.055(3)
_cell_length_c                   21.038(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.40(3)
_cell_angle_gamma                90
_cell_volume                     6931(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      18.83

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    1.265
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3745
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian 
integration. 
Afterwards scaling of reflection intensities was 
performed within STOE LANA. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            32953
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6114
_reflns_number_gt                5309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+181.3548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6114
_refine_ls_number_parameters     454
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_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 2.147(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 ?

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 ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_nd_a
_database_code_depnum_ccdc_archive 'CCDC 2299498'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_nd_a                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C2S Check 
RESPONSE: Hydrogen atoms of the disordered acetonitrile
molecule were not located.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (N(nBu)4)2[NdIIIL(acac)2]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H111 N2 Nd O8'
_chemical_formula_weight         1300.88

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.771(5)
_cell_length_b                   16.145(3)
_cell_length_c                   21.069(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.26(3)
_cell_angle_gamma                90
_cell_volume                     6984(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2833
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      18.76

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             2772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian 
integration.
Afterwards scaling of reflection intensities was 
performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            35449
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6166
_reflns_number_gt                4033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+80.3664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6166
_refine_ls_number_parameters     450
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 1.000000 0.75033(4) 1.250000 0.02402(18) Uani 1 2 d S T P . .
O1 O 0.9433(2) 0.8456(3) 1.1634(3) 0.0277(12) Uani 1 1 d . . . . .
O2 O 1.0825(2) 0.8129(3) 1.2130(3) 0.0254(12) Uani 1 1 d . . . . .
O1A O 1.0040(3) 0.6655(3) 1.3497(3) 0.0363(14) Uani 1 1 d . . . . .
O2A O 1.1050(3) 0.6754(3) 1.3162(3) 0.0293(12) Uani 1 1 d . . . . .
C1A C 1.0334(5) 0.6405(6) 1.4710(5) 0.053(3) Uani 1 1 d . . . . .
H1AA H 1.073159 0.634027 1.518885 0.079 Uiso 1 1 calc R U . . .
H1AB H 1.008151 0.687419 1.472879 0.079 Uiso 1 1 calc R U . . .
H1AC H 1.007308 0.589871 1.458951 0.079 Uiso 1 1 calc R U . . .
C2A C 1.0514(4) 0.6562(5) 1.4133(5) 0.035(2) Uani 1 1 d . . . . .
C3A C 1.1171(4) 0.6566(5) 1.4338(4) 0.0308(19) Uani 1 1 d . . . . .
H3A H 1.148391 0.650220 1.484428 0.037 Uiso 1 1 calc R U . . .
C4A C 1.1398(4) 0.6658(4) 1.3851(5) 0.0325(19) Uani 1 1 d . . . . .
C5A C 1.2129(4) 0.6633(5) 1.4161(5) 0.040(2) Uani 1 1 d . . . . .
H5AA H 1.235023 0.655697 1.469453 0.059 Uiso 1 1 calc R U . . .
H5AB H 1.223662 0.617027 1.393937 0.059 Uiso 1 1 calc R U . . .
H5AC H 1.227160 0.715366 1.404816 0.059 Uiso 1 1 calc R U . . .
C2M C 1.1254(4) 0.7637(5) 1.1979(5) 0.037(2) Uani 1 1 d . . . . .
H2MA H 1.117123 0.704732 1.200873 0.056 Uiso 1 1 calc R U . . .
H2MB H 1.117348 0.776443 1.148564 0.056 Uiso 1 1 calc R U . . .
H2MC H 1.170826 0.776475 1.234226 0.056 Uiso 1 1 calc R U . . .
C101 C 0.9092(4) 0.9006(5) 1.1143(4) 0.0298(18) Uani 1 1 d . . . . .
C102 C 0.8500(4) 0.9306(4) 1.1045(4) 0.0258(17) Uani 1 1 d . . . . .
C103 C 0.8163(4) 0.9928(4) 1.0531(4) 0.0267(18) Uani 1 1 d . . . . .
H10A H 0.776724 1.013034 1.048121 0.032 Uiso 1 1 calc R U . . .
C104 C 0.8387(4) 1.0263(4) 1.0085(4) 0.0309(19) Uani 1 1 d . . . . .
C105 C 0.8969(4) 0.9943(4) 1.0182(4) 0.0281(18) Uani 1 1 d . . . . .
H10B H 0.913449 1.015763 0.988867 0.034 Uiso 1 1 calc R U . . .
C106 C 0.9321(4) 0.9323(4) 1.0691(4) 0.0248(17) Uani 1 1 d . . . . .
C107 C 0.8021(5) 1.0976(5) 0.9555(5) 0.046(2) Uani 1 1 d . . . . .
C108 C 0.7951(7) 1.0764(9) 0.8764(8) 0.031(4) Uani 0.528(14) 1 d . . P A 1
H10C H 0.837467 1.058766 0.883743 0.047 Uiso 0.528(14) 1 calc R U P A 1
H10D H 0.763301 1.031849 0.852526 0.047 Uiso 0.528(14) 1 calc R U P A 1
H10E H 0.780492 1.125934 0.845251 0.047 Uiso 0.528(14) 1 calc R U P A 1
C109 C 0.7453(8) 1.1219(11) 0.9476(10) 0.037(5) Uani 0.528(14) 1 d . . P A 1
H10F H 0.727735 1.167606 0.912278 0.056 Uiso 0.528(14) 1 calc R U P A 1
H10G H 0.714571 1.075440 0.929625 0.056 Uiso 0.528(14) 1 calc R U P A 1
H10H H 0.751836 1.140478 0.995159 0.056 Uiso 0.528(14) 1 calc R U P A 1
C110 C 0.8575(10) 1.1717(9) 0.9828(12) 0.055(6) Uani 0.528(14) 1 d . . P A 1
H11C H 0.897708 1.149324 0.987362 0.082 Uiso 0.528(14) 1 calc R U P A 1
H11D H 0.841256 1.216744 0.946689 0.082 Uiso 0.528(14) 1 calc R U P A 1
H11E H 0.866435 1.193048 1.030557 0.082 Uiso 0.528(14) 1 calc R U P A 1
C111 C 0.8284(9) 1.1366(12) 0.9222(12) 0.043(6) Uani 0.472(14) 1 d . . P A 2
H11F H 0.798743 1.180088 0.890538 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11G H 0.869734 1.161640 0.958885 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11H H 0.836434 1.097260 0.892179 0.064 Uiso 0.472(14) 1 calc R U P A 2
C112 C 0.7306(9) 1.0634(10) 0.8986(9) 0.036(5) Uani 0.472(14) 1 d . . P A 2
H11I H 0.712697 1.034837 0.925537 0.053 Uiso 0.472(14) 1 calc R U P A 2
H11J H 0.702181 1.109941 0.871059 0.053 Uiso 0.472(14) 1 calc R U P A 2
H11K H 0.733172 1.024740 0.864297 0.053 Uiso 0.472(14) 1 calc R U P A 2
C113 C 0.7816(10) 1.1646(11) 1.0005(13) 0.043(6) Uani 0.472(14) 1 d . . P A 2
H11L H 0.762032 1.134623 1.025116 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11M H 0.820549 1.194014 1.037265 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11N H 0.750099 1.204497 0.965728 0.064 Uiso 0.472(14) 1 calc R U P A 2
C201 C 1.0923(4) 0.8983(4) 1.2095(4) 0.0272(17) Uani 1 1 d . . . . .
C202 C 1.0535(3) 0.9407(4) 1.1436(4) 0.0250(17) Uani 1 1 d . . . . .
C203 C 1.0682(4) 1.0243(5) 1.1409(4) 0.0279(18) Uani 1 1 d . . . . .
H20A H 1.043066 1.053733 1.096225 0.033 Uiso 1 1 calc R U . . .
C204 C 1.1172(4) 1.0657(5) 1.2000(5) 0.0292(19) Uani 1 1 d . . . . .
C205 C 1.1518(4) 1.0217(5) 1.2654(4) 0.0267(17) Uani 1 1 d . . . . .
H20B H 1.185195 1.049448 1.307292 0.032 Uiso 1 1 calc R U . . .
C206 C 1.1397(3) 0.9389(4) 1.2721(4) 0.0230(16) Uani 1 1 d . . . . .
C207 C 1.1348(4) 1.1570(5) 1.1954(5) 0.038(2) Uani 1 1 d . . . . .
C208 C 1.0856(9) 1.2032(11) 1.1305(10) 0.038(5) Uani 0.506(15) 1 d . U P B 1
H20C H 1.042733 1.196514 1.126014 0.057 Uiso 0.506(15) 1 calc R U P B 1
H20D H 1.097161 1.262067 1.136159 0.057 Uiso 0.506(15) 1 calc R U P B 1
H20E H 1.084144 1.181628 1.086226 0.057 Uiso 0.506(15) 1 calc R U P B 1
C209 C 1.2012(9) 1.1637(11) 1.2065(10) 0.042(5) Uani 0.506(15) 1 d . U P B 1
H20F H 1.231601 1.132011 1.250128 0.063 Uiso 0.506(15) 1 calc R U P B 1
H20G H 1.201491 1.141559 1.163332 0.063 Uiso 0.506(15) 1 calc R U P B 1
H20H H 1.214509 1.221997 1.213265 0.063 Uiso 0.506(15) 1 calc R U P B 1
C210 C 1.1398(9) 1.2092(11) 1.2660(10) 0.044(5) Uani 0.506(15) 1 d . U P B 1
H21C H 1.097505 1.208185 1.263386 0.066 Uiso 0.506(15) 1 calc R U P B 1
H21D H 1.172739 1.183445 1.312030 0.066 Uiso 0.506(15) 1 calc R U P B 1
H21E H 1.152250 1.266626 1.264220 0.066 Uiso 0.506(15) 1 calc R U P B 1
C211 C 1.0690(9) 1.2043(11) 1.1479(10) 0.032(4) Uani 0.494(15) 1 d . U P B 2
H21F H 1.041528 1.173148 1.102636 0.049 Uiso 0.494(15) 1 calc R U P B 2
H21G H 1.046389 1.209777 1.175822 0.049 Uiso 0.494(15) 1 calc R U P B 2
H21H H 1.077807 1.259410 1.135500 0.049 Uiso 0.494(15) 1 calc R U P B 2
C212 C 1.1670(9) 1.1526(11) 1.1425(10) 0.040(5) Uani 0.494(15) 1 d . U P B 2
H21I H 1.136251 1.126048 1.095834 0.060 Uiso 0.494(15) 1 calc R U P B 2
H21J H 1.176608 1.208773 1.133063 0.060 Uiso 0.494(15) 1 calc R U P B 2
H21K H 1.207377 1.120272 1.167016 0.060 Uiso 0.494(15) 1 calc R U P B 2
C213 C 1.1771(9) 1.1935(10) 1.2594(9) 0.036(5) Uani 0.494(15) 1 d . U P B 2
H21L H 1.184745 1.250710 1.250196 0.054 Uiso 0.494(15) 1 calc R U P B 2
H21M H 1.159022 1.193303 1.292192 0.054 Uiso 0.494(15) 1 calc R U P B 2
H21N H 1.218356 1.162954 1.282508 0.054 Uiso 0.494(15) 1 calc R U P B 2
C1C2 C 0.9959(4) 0.9013(5) 1.0788(4) 0.0284(18) Uani 1 1 d . . . . .
H1CA H 0.998278 0.840437 1.085497 0.034 Uiso 1 1 calc R U . . .
H1CB H 0.997610 0.913434 1.033697 0.034 Uiso 1 1 calc R U . . .
C2C1 C 1.1749(4) 0.8966(4) 1.3465(4) 0.0256(17) Uani 1 1 d . . . . .
H2C1 H 1.222358 0.906488 1.369851 0.031 Uiso 1 1 calc R U . . .
H2C2 H 1.167266 0.836084 1.340190 0.031 Uiso 1 1 calc R U . . .
N1 N 0.500000 1.0644(6) 0.750000 0.059(4) Uani 1 2 d S T P . .
C11N C 0.5476(5) 1.0067(5) 0.7425(7) 0.068(4) Uani 1 1 d . . . . .
H11A H 0.572303 0.974667 0.788633 0.082 Uiso 1 1 calc R U . . .
H11B H 0.522237 0.966701 0.702435 0.082 Uiso 1 1 calc R U . . .
C12N C 0.5957(5) 1.0508(6) 0.7267(7) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.625973 1.084566 0.769778 0.073 Uiso 1 1 calc R U . . .
H12B H 0.571909 1.088496 0.684220 0.073 Uiso 1 1 calc R U . . .
C13N C 0.6341(5) 0.9882(6) 0.7099(6) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.603551 0.951365 0.669652 0.059 Uiso 1 1 calc R U . . .
H13B H 0.660608 0.953564 0.753901 0.059 Uiso 1 1 calc R U . . .
C14N C 0.6788(4) 1.0308(6) 0.6875(5) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.702853 0.988895 0.677084 0.079 Uiso 1 1 calc R U . . .
H14B H 0.652610 1.064384 0.643463 0.079 Uiso 1 1 calc R U . . .
H14C H 0.709620 1.066581 0.727643 0.079 Uiso 1 1 calc R U . . .
C21N C 0.5357(5) 1.1201(5) 0.8172(6) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.570485 1.150116 0.813978 0.064 Uiso 1 1 calc R U . . .
H21B H 0.504634 1.161926 0.815868 0.064 Uiso 1 1 calc R U . . .
C22N C 0.5660(5) 1.0752(6) 0.8906(7) 0.067(4) Uani 1 1 d . . . . .
H22A H 0.532294 1.043372 0.894505 0.081 Uiso 1 1 calc R U . . .
H22B H 0.599805 1.036086 0.894830 0.081 Uiso 1 1 calc R U . . .
C23N C 0.5959(5) 1.1385(7) 0.9509(7) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.561490 1.176391 0.946753 0.080 Uiso 1 1 calc R U . . .
H23B H 0.627897 1.171805 0.944855 0.080 Uiso 1 1 calc R U . . .
C24N C 0.6301(6) 1.0984(8) 1.0274(7) 0.085(4) Uani 1 1 d . . . . .
H24A H 0.648897 1.141754 1.065034 0.128 Uiso 1 1 calc R U . . .
H24B H 0.598422 1.066290 1.033952 0.128 Uiso 1 1 calc R U . . .
H24C H 0.664810 1.061705 1.032055 0.128 Uiso 1 1 calc R U . . .
N1S N 0.5512(7) 0.3212(10) 0.8204(9) 0.049(4) Uani 0.5 1 d . . P . .
C1S C 0.5270(8) 0.3815(10) 0.7866(10) 0.034(4) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.4560(7) 0.750000 0.040(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.244(5) . ?
Nd1 O1 2.244(5) 2_757 ?
Nd1 O1A 2.469(5) . ?
Nd1 O1A 2.469(5) 2_757 ?
Nd1 O2A 2.475(5) . ?
Nd1 O2A 2.475(5) 2_757 ?
Nd1 O2 2.650(5) . ?
Nd1 O2 2.650(5) 2_757 ?
O1 C101 1.292(9) . ?
O2 C201 1.406(8) . ?
O2 C2M 1.448(8) . ?
O1A C2A 1.251(10) . ?
O2A C4A 1.267(9) . ?
C1A C2A 1.498(11) . ?
C2A C3A 1.397(11) . ?
C3A C4A 1.386(11) . ?
C4A C5A 1.518(11) . ?
C101 C102 1.402(10) . ?
C101 C106 1.411(11) . ?
C102 C103 1.396(10) . ?
C102 C2C1 1.528(10) 2_757 ?
C103 C104 1.401(11) . ?
C104 C105 1.392(11) . ?
C104 C107 1.532(11) . ?
C105 C106 1.397(10) . ?
C106 C1C2 1.510(10) . ?
C107 C111 1.314(19) . ?
C107 C109 1.333(17) . ?
C107 C112 1.606(19) . ?
C107 C108 1.627(17) . ?
C107 C110 1.654(19) . ?
C107 C113 1.67(2) . ?
C201 C206 1.394(10) . ?
C201 C202 1.398(10) . ?
C202 C203 1.403(10) . ?
C202 C1C2 1.504(10) . ?
C203 C204 1.375(11) . ?
C204 C205 1.393(10) . ?
C204 C207 1.549(10) . ?
C205 C206 1.389(10) . ?
C206 C2C1 1.517(10) . ?
C207 C213 1.345(18) . ?
C207 C209 1.479(18) . ?
C207 C208 1.478(19) . ?
C207 C211 1.567(19) . ?
C207 C212 1.642(18) . ?
C207 C210 1.659(19) . ?
N1 C21N 1.524(11) . ?
N1 C21N 1.524(11) 2_656 ?
N1 C11N 1.534(10) . ?
N1 C11N 1.534(10) 2_656 ?
C11N C12N 1.521(12) . ?
C12N C13N 1.519(12) . ?
C13N C14N 1.526(12) . ?
C21N C22N 1.522(14) . ?
C22N C23N 1.500(15) . ?
C23N C24N 1.536(14) . ?
N1S C1S 1.17(2) . ?
C1S C2S 1.398(19) . ?
C1S C1S 1.42(3) 2_656 ?

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 Nd1 O1 93.4(3) . 2_757 ?
O1 Nd1 O1A 145.33(18) . . ?
O1 Nd1 O1A 86.48(19) 2_757 . ?
O1 Nd1 O1A 86.48(19) . 2_757 ?
O1 Nd1 O1A 145.33(19) 2_757 2_757 ?
O1A Nd1 O1A 112.6(3) . 2_757 ?
O1 Nd1 O2A 144.60(18) . . ?
O1 Nd1 O2A 81.68(18) 2_757 . ?
O1A Nd1 O2A 69.72(17) . . ?
O1A Nd1 O2A 78.71(18) 2_757 . ?
O1 Nd1 O2A 81.68(18) . 2_757 ?
O1 Nd1 O2A 144.59(18) 2_757 2_757 ?
O1A Nd1 O2A 78.71(18) . 2_757 ?
O1A Nd1 O2A 69.72(18) 2_757 2_757 ?
O2A Nd1 O2A 121.5(2) . 2_757 ?
O1 Nd1 O2 74.29(17) . . ?
O1 Nd1 O2 75.38(17) 2_757 . ?
O1A Nd1 O2 138.16(17) . . ?
O1A Nd1 O2 71.23(17) 2_757 . ?
O2A Nd1 O2 70.53(16) . . ?
O2A Nd1 O2 134.92(16) 2_757 . ?
O1 Nd1 O2 75.38(17) . 2_757 ?
O1 Nd1 O2 74.29(16) 2_757 2_757 ?
O1A Nd1 O2 71.23(17) . 2_757 ?
O1A Nd1 O2 138.16(17) 2_757 2_757 ?
O2A Nd1 O2 134.92(16) . 2_757 ?
O2A Nd1 O2 70.53(16) 2_757 2_757 ?
O2 Nd1 O2 135.2(2) . 2_757 ?
C101 O1 Nd1 177.9(5) . . ?
C201 O2 C2M 112.0(6) . . ?
C201 O2 Nd1 123.7(4) . . ?
C2M O2 Nd1 124.2(4) . . ?
C2A O1A Nd1 127.3(5) . . ?
C4A O2A Nd1 126.6(5) . . ?
O1A C2A C3A 126.3(8) . . ?
O1A C2A C1A 114.8(8) . . ?
C3A C2A C1A 118.8(8) . . ?
C4A C3A C2A 124.3(8) . . ?
O2A C4A C3A 126.0(8) . . ?
O2A C4A C5A 116.2(7) . . ?
C3A C4A C5A 117.8(8) . . ?
O1 C101 C102 122.3(7) . . ?
O1 C101 C106 119.3(7) . . ?
C102 C101 C106 118.4(7) . . ?
C103 C102 C101 120.3(7) . . ?
C103 C102 C2C1 121.1(7) . 2_757 ?
C101 C102 C2C1 118.5(7) . 2_757 ?
C102 C103 C104 122.3(7) . . ?
C105 C104 C103 116.3(7) . . ?
C105 C104 C107 122.9(8) . . ?
C103 C104 C107 120.7(7) . . ?
C104 C105 C106 123.1(7) . . ?
C105 C106 C101 119.5(7) . . ?
C105 C106 C1C2 120.9(7) . . ?
C101 C106 C1C2 119.5(6) . . ?
C111 C107 C104 120.1(11) . . ?
C109 C107 C104 118.6(10) . . ?
C111 C107 C112 112.0(13) . . ?
C104 C107 C112 106.6(8) . . ?
C109 C107 C108 111.1(11) . . ?
C104 C107 C108 108.4(8) . . ?
C109 C107 C110 114.2(12) . . ?
C104 C107 C110 103.3(9) . . ?
C108 C107 C110 99.2(11) . . ?
C111 C107 C113 110.4(12) . . ?
C104 C107 C113 107.1(9) . . ?
C112 C107 C113 98.3(12) . . ?
C206 C201 C202 121.6(7) . . ?
C206 C201 O2 119.2(6) . . ?
C202 C201 O2 119.2(7) . . ?
C201 C202 C203 117.3(7) . . ?
C201 C202 C1C2 122.6(6) . . ?
C203 C202 C1C2 120.1(7) . . ?
C204 C203 C202 123.1(7) . . ?
C203 C204 C205 117.2(7) . . ?
C203 C204 C207 122.6(7) . . ?
C205 C204 C207 120.2(7) . . ?
C206 C205 C204 122.8(7) . . ?
C205 C206 C201 117.9(7) . . ?
C205 C206 C2C1 120.2(7) . . ?
C201 C206 C2C1 121.8(6) . . ?
C209 C207 C208 113.2(12) . . ?
C213 C207 C204 116.3(10) . . ?
C209 C207 C204 111.1(9) . . ?
C208 C207 C204 115.1(10) . . ?
C213 C207 C211 115.4(12) . . ?
C204 C207 C211 106.8(9) . . ?
C213 C207 C212 109.3(11) . . ?
C204 C207 C212 103.5(8) . . ?
C211 C207 C212 104.2(11) . . ?
C209 C207 C210 103.5(11) . . ?
C208 C207 C210 103.9(11) . . ?
C204 C207 C210 109.1(9) . . ?
C202 C1C2 C106 112.0(7) . . ?
C206 C2C1 C102 109.7(6) . 2_757 ?
C21N N1 C21N 107.6(9) . 2_656 ?
C21N N1 C11N 111.1(6) . . ?
C21N N1 C11N 110.9(6) 2_656 . ?
C21N N1 C11N 110.9(6) . 2_656 ?
C21N N1 C11N 111.1(6) 2_656 2_656 ?
C11N N1 C11N 105.2(9) . 2_656 ?
C12N C11N N1 114.4(7) . . ?
C11N C12N C13N 110.2(8) . . ?
C12N C13N C14N 111.4(8) . . ?
C22N C21N N1 114.8(7) . . ?
C23N C22N C21N 108.4(8) . . ?
C22N C23N C24N 112.1(10) . . ?
N1S C1S C2S 176.7(18) . . ?
N1S C1S C1S 123.8(11) . 2_656 ?
C2S C1S C1S 59.4(7) . 2_656 ?
C1S C2S C1S 61.2(14) 2_656 . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_ndmo_a
_database_code_depnum_ccdc_archive 'CCDC 2299501'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_ndmo_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Missing reflections are in the diffractometer restricted
areas like beamstop. Nevertheless, the total amount of the collected
reflections well exceeds that required for statistically relevant refinement to
assure true results.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (N(nBu)4)2[NdIIIL{Mo5O13(OMe)4(NO)}]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H144 Cl2 Mo5 N3 Nd O22'
_chemical_formula_weight         2230.84

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   67.598(14)
_cell_length_b                   12.541(3)
_cell_length_c                   23.425(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.49(3)
_cell_angle_gamma                90
_cell_volume                     19311(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22178
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      24.95

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             9144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.279
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian 
integration. 
Afterwards scaling of reflection intensities was 
performed within STOE LANA. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            87889
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             16875
_reflns_number_gt                13308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+149.1847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16875
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.62748(2) 0.73303(2) 0.58386(2) 0.01697(9) Uani 1 1 d . . . . .
Mo1 Mo 0.71432(2) 0.77476(4) 0.61367(2) 0.02539(13) Uani 1 1 d . . . . .
Mo2 Mo 0.68019(2) 0.58378(4) 0.63388(2) 0.02043(12) Uani 1 1 d . . . . .
Mo3 Mo 0.67866(2) 0.81870(4) 0.69368(2) 0.02234(13) Uani 1 1 d . . . . .
Mo4 Mo 0.67200(2) 0.92876(4) 0.56524(2) 0.02265(13) Uani 1 1 d . . . . .
Mo5 Mo 0.67333(2) 0.69646(4) 0.50618(2) 0.02084(12) Uani 1 1 d . . . . .
O1C O 0.68230(6) 0.7610(3) 0.60162(17) 0.0215(9) Uani 1 1 d . . . . .
O1M O 0.75947(7) 0.7870(4) 0.6331(2) 0.0434(12) Uani 1 1 d . . . . .
N1M N 0.74087(8) 0.7836(4) 0.6246(2) 0.0300(12) Uani 1 1 d . . . . .
O2T O 0.68657(6) 0.4589(3) 0.66032(19) 0.0314(10) Uani 1 1 d . . . . .
O3T O 0.68436(7) 0.8651(4) 0.76353(19) 0.0344(11) Uani 1 1 d . . . . .
O4T O 0.67286(6) 1.0564(3) 0.5403(2) 0.0323(10) Uani 1 1 d . . . . .
O5T O 0.67498(6) 0.6515(3) 0.43872(19) 0.0307(10) Uani 1 1 d . . . . .
O23 O 0.68504(6) 0.6705(3) 0.70331(17) 0.0248(9) Uani 1 1 d . . . . .
O25 O 0.68120(6) 0.5724(3) 0.55329(18) 0.0243(9) Uani 1 1 d . . . . .
O34 O 0.67907(6) 0.9466(3) 0.64840(18) 0.0244(9) Uani 1 1 d . . . . .
O45 O 0.67461(6) 0.8473(3) 0.49761(17) 0.0242(9) Uani 1 1 d . . . . .
O2N1 O 0.65371(6) 0.5898(3) 0.61908(17) 0.0215(9) Uani 1 1 d . . . . .
O3N1 O 0.65248(6) 0.8010(3) 0.67452(18) 0.0241(9) Uani 1 1 d . . . . .
O4N1 O 0.64655(6) 0.8984(3) 0.55981(17) 0.0231(9) Uani 1 1 d . . . . .
O5N1 O 0.64758(6) 0.6919(3) 0.50706(16) 0.0210(8) Uani 1 1 d . . . . .
O12M O 0.71311(6) 0.6226(3) 0.64119(19) 0.0271(9) Uani 1 1 d . . . . .
O13M O 0.71197(6) 0.8240(3) 0.69279(18) 0.0256(9) Uani 1 1 d . . . . .
O14M O 0.70661(6) 0.9206(3) 0.58194(19) 0.0290(10) Uani 1 1 d . . . . .
O15M O 0.70760(6) 0.7186(3) 0.53114(18) 0.0246(9) Uani 1 1 d . . . . .
C12M C 0.72865(10) 0.5650(6) 0.6761(4) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.723762 0.493362 0.682444 0.087 Uiso 1 1 calc R U . . .
H12B H 0.739993 0.559442 0.656746 0.087 Uiso 1 1 calc R U . . .
H12C H 0.733269 0.601041 0.713987 0.087 Uiso 1 1 calc R U . . .
C13M C 0.72703(11) 0.8551(9) 0.7419(4) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.720652 0.874799 0.773881 0.108 Uiso 1 1 calc R U . . .
H13B H 0.736478 0.795773 0.754444 0.108 Uiso 1 1 calc R U . . .
H13C H 0.734478 0.916415 0.731556 0.108 Uiso 1 1 calc R U . . .
C14M C 0.71891(12) 0.9920(6) 0.5625(5) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.711237 1.057344 0.549288 0.092 Uiso 1 1 calc R U . . .
H14B H 0.730649 1.009107 0.594494 0.092 Uiso 1 1 calc R U . . .
H14C H 0.723648 0.960775 0.529684 0.092 Uiso 1 1 calc R U . . .
C15M C 0.72108(10) 0.6568(6) 0.5068(3) 0.0371(16) Uani 1 1 d . . . . .
H15A H 0.714543 0.638512 0.466138 0.056 Uiso 1 1 calc R U . . .
H15B H 0.733498 0.697736 0.507753 0.056 Uiso 1 1 calc R U . . .
H15C H 0.724550 0.591252 0.529781 0.056 Uiso 1 1 calc R U . . .
O1 O 0.60628(5) 0.6043(3) 0.54567(16) 0.0171(8) Uani 1 1 d . . . . .
O2 O 0.62098(5) 0.6378(3) 0.67673(16) 0.0188(8) Uani 1 1 d . . . . .
O3 O 0.60546(6) 0.8383(3) 0.61184(16) 0.0185(8) Uani 1 1 d . . . . .
O4 O 0.60640(5) 0.8235(3) 0.48987(16) 0.0183(8) Uani 1 1 d . . . . .
C2M C 0.63620(9) 0.5991(5) 0.7260(3) 0.0240(13) Uani 1 1 d . . . . .
H2MA H 0.649707 0.607333 0.717968 0.036 Uiso 1 1 calc R U . . .
H2MB H 0.635550 0.640048 0.761185 0.036 Uiso 1 1 calc R U . . .
H2MC H 0.633705 0.523585 0.732507 0.036 Uiso 1 1 calc R U . . .
C4M C 0.61458(9) 0.8655(5) 0.4432(2) 0.0239(13) Uani 1 1 d . . . . .
H4MA H 0.629435 0.858654 0.453580 0.036 Uiso 1 1 calc R U . . .
H4MB H 0.609032 0.825673 0.407024 0.036 Uiso 1 1 calc R U . . .
H4MC H 0.610876 0.940914 0.437144 0.036 Uiso 1 1 calc R U . . .
C101 C 0.58975(8) 0.5437(4) 0.5273(2) 0.0189(12) Uani 1 1 d . . . . .
C102 C 0.57729(8) 0.5581(4) 0.4704(2) 0.0190(12) Uani 1 1 d . . . . .
C103 C 0.56003(8) 0.4954(4) 0.4532(2) 0.0193(12) Uani 1 1 d . . . . .
H10A H 0.551631 0.506513 0.415100 0.023 Uiso 1 1 calc R U . . .
C104 C 0.55420(8) 0.4172(4) 0.4882(3) 0.0191(12) Uani 1 1 d . . . . .
C105 C 0.56742(8) 0.4046(4) 0.5442(2) 0.0193(12) Uani 1 1 d . . . . .
H10B H 0.564264 0.351073 0.569320 0.023 Uiso 1 1 calc R U . . .
C106 C 0.58454(9) 0.4649(4) 0.5644(2) 0.0195(12) Uani 1 1 d . . . . .
C107 C 0.53444(9) 0.3535(5) 0.4724(3) 0.0243(13) Uani 1 1 d . . . . .
C108 C 0.52072(10) 0.3836(5) 0.5145(3) 0.0341(15) Uani 1 1 d . . . . .
H10C H 0.517717 0.460136 0.511225 0.051 Uiso 1 1 calc R U . . .
H10D H 0.507992 0.343161 0.503891 0.051 Uiso 1 1 calc R U . . .
H10E H 0.527788 0.366660 0.554937 0.051 Uiso 1 1 calc R U . . .
C109 C 0.53871(9) 0.2341(4) 0.4789(3) 0.0265(14) Uani 1 1 d . . . . .
H10F H 0.525851 0.194775 0.468594 0.040 Uiso 1 1 calc R U . . .
H10G H 0.547394 0.212718 0.452756 0.040 Uiso 1 1 calc R U . . .
H10H H 0.545643 0.218272 0.519654 0.040 Uiso 1 1 calc R U . . .
C110 C 0.52254(10) 0.3747(5) 0.4094(3) 0.0360(17) Uani 1 1 d . . . . .
H11A H 0.519635 0.451073 0.404306 0.054 Uiso 1 1 calc R U . . .
H11B H 0.530639 0.351707 0.381984 0.054 Uiso 1 1 calc R U . . .
H11C H 0.509728 0.334755 0.401699 0.054 Uiso 1 1 calc R U . . .
C201 C 0.60134(8) 0.6279(4) 0.6860(2) 0.0182(12) Uani 1 1 d . . . . .
C202 C 0.58991(8) 0.5379(4) 0.6658(2) 0.0174(11) Uani 1 1 d . . . . .
C203 C 0.57112(8) 0.5261(4) 0.6804(2) 0.0194(12) Uani 1 1 d . . . . .
H20A H 0.563367 0.463589 0.667933 0.023 Uiso 1 1 calc R U . . .
C204 C 0.56333(8) 0.6023(4) 0.7123(2) 0.0165(11) Uani 1 1 d . . . . .
C205 C 0.57469(8) 0.6939(4) 0.7288(2) 0.0186(12) Uani 1 1 d . . . . .
H20B H 0.569495 0.748044 0.749590 0.022 Uiso 1 1 calc R U . . .
C206 C 0.59377(8) 0.7085(4) 0.7153(2) 0.0155(11) Uani 1 1 d . . . . .
C207 C 0.54337(9) 0.5803(5) 0.7314(3) 0.0220(12) Uani 1 1 d . . . . .
C208 C 0.52701(9) 0.5341(5) 0.6809(3) 0.0286(14) Uani 1 1 d . . . . .
H20C H 0.532164 0.468878 0.666403 0.043 Uiso 1 1 calc R U . . .
H20D H 0.514813 0.517313 0.695024 0.043 Uiso 1 1 calc R U . . .
H20E H 0.523610 0.586376 0.649072 0.043 Uiso 1 1 calc R U . . .
C209 C 0.53492(9) 0.6827(5) 0.7535(3) 0.0293(14) Uani 1 1 d . . . . .
H20F H 0.545225 0.713273 0.785897 0.044 Uiso 1 1 calc R U . . .
H20G H 0.531486 0.734464 0.721404 0.044 Uiso 1 1 calc R U . . .
H20H H 0.522689 0.665401 0.767356 0.044 Uiso 1 1 calc R U . . .
C210 C 0.54781(9) 0.4998(5) 0.7827(3) 0.0261(13) Uani 1 1 d . . . . .
H21A H 0.558261 0.529024 0.815154 0.039 Uiso 1 1 calc R U . . .
H21B H 0.535331 0.486681 0.796103 0.039 Uiso 1 1 calc R U . . .
H21C H 0.552652 0.432706 0.769421 0.039 Uiso 1 1 calc R U . . .
C301 C 0.59500(8) 0.9096(4) 0.6340(2) 0.0153(11) Uani 1 1 d . . . . .
C302 C 0.59394(8) 0.9026(4) 0.6931(2) 0.0179(12) Uani 1 1 d . . . . .
C303 C 0.58308(8) 0.9788(4) 0.7155(2) 0.0191(12) Uani 1 1 d . . . . .
H30A H 0.582535 0.973868 0.755546 0.023 Uiso 1 1 calc R U . . .
C304 C 0.57281(8) 1.0633(4) 0.6819(2) 0.0187(12) Uani 1 1 d . . . . .
C305 C 0.57427(8) 1.0683(4) 0.6233(2) 0.0175(12) Uani 1 1 d . . . . .
H30B H 0.567544 1.124577 0.599227 0.021 Uiso 1 1 calc R U . . .
C306 C 0.58520(8) 0.9940(4) 0.5988(2) 0.0179(11) Uani 1 1 d . . . . .
C307 C 0.56062(9) 1.1416(5) 0.7095(3) 0.0265(13) Uani 1 1 d . . . . .
C308 C 0.54997(10) 1.2252(5) 0.6672(3) 0.0280(14) Uani 1 1 d . U . . .
H30C H 0.540848 1.190454 0.633701 0.042 Uiso 1 1 calc R U . . .
H30D H 0.542045 1.271749 0.687059 0.042 Uiso 1 1 calc R U . . .
H30E H 0.560083 1.267663 0.653366 0.042 Uiso 1 1 calc R U . . .
C309 C 0.54388(11) 1.0812(6) 0.7314(3) 0.0431(18) Uani 1 1 d . U . . .
H30F H 0.550136 1.025673 0.759184 0.065 Uiso 1 1 calc R U . . .
H30G H 0.536480 1.131302 0.750864 0.065 Uiso 1 1 calc R U . . .
H30H H 0.534415 1.048368 0.697876 0.065 Uiso 1 1 calc R U . . .
C310 C 0.57466(12) 1.1967(6) 0.7611(4) 0.051(2) Uani 1 1 d . U . . .
H31A H 0.581689 1.143059 0.788969 0.077 Uiso 1 1 calc R U . . .
H31B H 0.584704 1.239333 0.746963 0.077 Uiso 1 1 calc R U . . .
H31C H 0.566666 1.243419 0.780656 0.077 Uiso 1 1 calc R U . . .
C401 C 0.58485(8) 0.8323(4) 0.4761(2) 0.0165(11) Uani 1 1 d . . . . .
C402 C 0.57586(8) 0.9234(4) 0.4936(2) 0.0176(11) Uani 1 1 d . . . . .
C403 C 0.55505(8) 0.9360(4) 0.4715(2) 0.0171(11) Uani 1 1 d . . . . .
H40A H 0.548624 0.997242 0.482805 0.020 Uiso 1 1 calc R U . . .
C404 C 0.54324(8) 0.8635(4) 0.4338(2) 0.0176(11) Uani 1 1 d . . . . .
C405 C 0.55254(8) 0.7693(4) 0.4222(2) 0.0194(12) Uani 1 1 d . . . . .
H40B H 0.544528 0.715314 0.399309 0.023 Uiso 1 1 calc R U . . .
C406 C 0.57350(8) 0.7525(4) 0.4435(2) 0.0166(11) Uani 1 1 d . . . . .
C407 C 0.52077(8) 0.8876(4) 0.4053(3) 0.0212(12) Uani 1 1 d . . . . .
C408 C 0.51958(9) 0.9865(5) 0.3660(3) 0.0279(14) Uani 1 1 d . . . . .
H40C H 0.527087 0.973065 0.335599 0.042 Uiso 1 1 calc R U . . .
H40D H 0.505310 1.001738 0.347351 0.042 Uiso 1 1 calc R U . . .
H40E H 0.525563 1.047724 0.389812 0.042 Uiso 1 1 calc R U . . .
C409 C 0.50908(9) 0.9082(5) 0.4527(3) 0.0323(15) Uani 1 1 d . . . . .
H40F H 0.509872 0.845000 0.477778 0.048 Uiso 1 1 calc R U . . .
H40G H 0.515061 0.969377 0.476652 0.048 Uiso 1 1 calc R U . . .
H40H H 0.494808 0.923391 0.434191 0.048 Uiso 1 1 calc R U . . .
C410 C 0.51046(9) 0.7936(5) 0.3672(3) 0.0313(15) Uani 1 1 d . . . . .
H41A H 0.517709 0.778883 0.336422 0.047 Uiso 1 1 calc R U . . .
H41B H 0.510819 0.730187 0.391899 0.047 Uiso 1 1 calc R U . . .
H41C H 0.496289 0.812046 0.349193 0.047 Uiso 1 1 calc R U . . .
C1C2 C 0.59690(8) 0.4543(4) 0.6273(2) 0.0210(12) Uani 1 1 d . . . . .
H1CA H 0.611523 0.464459 0.628634 0.025 Uiso 1 1 calc R U . . .
H1CB H 0.595074 0.382053 0.642286 0.025 Uiso 1 1 calc R U . . .
C2C3 C 0.60491(8) 0.8142(4) 0.7306(2) 0.0174(11) Uani 1 1 d . . . . .
H2CA H 0.605918 0.831061 0.772424 0.021 Uiso 1 1 calc R U . . .
H2CB H 0.618881 0.807999 0.724547 0.021 Uiso 1 1 calc R U . . .
C3C4 C 0.58766(8) 1.0042(4) 0.5365(2) 0.0194(12) Uani 1 1 d . . . . .
H3CA H 0.602279 0.997270 0.536929 0.023 Uiso 1 1 calc R U . . .
H3CB H 0.583295 1.076615 0.522046 0.023 Uiso 1 1 calc R U . . .
C4C1 C 0.58240(8) 0.6452(4) 0.4316(2) 0.0162(11) Uani 1 1 d . . . . .
H4CA H 0.577012 0.625507 0.389957 0.019 Uiso 1 1 calc R U . . .
H4CB H 0.597367 0.651594 0.438496 0.019 Uiso 1 1 calc R U . . .
N1 N 0.63519(7) 0.3286(3) 0.4771(2) 0.0190(10) Uani 1 1 d . . . . .
C111 C 0.63394(9) 0.4465(5) 0.4585(3) 0.0311(15) Uani 1 1 d . . . . .
H11D H 0.619971 0.472718 0.456276 0.037 Uiso 1 1 calc R U . . .
H11E H 0.643330 0.488475 0.489070 0.037 Uiso 1 1 calc R U . . .
C112 C 0.63930(12) 0.4656(6) 0.3994(3) 0.052(2) Uani 1 1 d . . . . .
H11F H 0.654175 0.476394 0.406300 0.062 Uiso 1 1 calc R U . . .
H11G H 0.635817 0.400780 0.374999 0.062 Uiso 1 1 calc R U . . .
C113 C 0.62880(12) 0.5587(6) 0.3660(3) 0.050(2) Uani 1 1 d . . . . .
H11H H 0.628421 0.617885 0.393653 0.060 Uiso 1 1 calc R U . . .
H11I H 0.636739 0.582993 0.337856 0.060 Uiso 1 1 calc R U . . .
C114 C 0.60798(13) 0.5344(8) 0.3337(4) 0.072(3) Uani 1 1 d . . . . .
H11J H 0.601830 0.598137 0.312629 0.108 Uiso 1 1 calc R U . . .
H11K H 0.608250 0.476900 0.305554 0.108 Uiso 1 1 calc R U . . .
H11L H 0.599928 0.511808 0.361376 0.108 Uiso 1 1 calc R U . . .
C121 C 0.65505(9) 0.2799(5) 0.4699(3) 0.0254(13) Uani 1 1 d . . . . .
H12D H 0.655291 0.283241 0.427812 0.030 Uiso 1 1 calc R U . . .
H12E H 0.655194 0.203599 0.480878 0.030 Uiso 1 1 calc R U . . .
C122 C 0.67447(9) 0.3317(5) 0.5055(3) 0.0322(15) Uani 1 1 d . . . . .
H12F H 0.673956 0.409721 0.498768 0.039 Uiso 1 1 calc R U . . .
H12G H 0.675723 0.318781 0.547893 0.039 Uiso 1 1 calc R U . . .
C123 C 0.69261(10) 0.2848(5) 0.4869(3) 0.0333(15) Uani 1 1 d . . . . .
H12H H 0.691014 0.297241 0.444349 0.040 Uiso 1 1 calc R U . . .
H12I H 0.692797 0.206735 0.493366 0.040 Uiso 1 1 calc R U . . .
C124 C 0.71278(11) 0.3311(6) 0.5197(4) 0.049(2) Uani 1 1 d . . . . .
H12J H 0.723869 0.297600 0.505726 0.073 Uiso 1 1 calc R U . . .
H12K H 0.712869 0.408189 0.512787 0.073 Uiso 1 1 calc R U . . .
H12L H 0.714654 0.317606 0.561846 0.073 Uiso 1 1 calc R U . . .
C131 C 0.63342(9) 0.3234(4) 0.5402(3) 0.0244(13) Uani 1 1 d . . . . .
H13D H 0.644067 0.369420 0.564301 0.029 Uiso 1 1 calc R U . . .
H13E H 0.620051 0.352953 0.542551 0.029 Uiso 1 1 calc R U . . .
C132 C 0.63544(10) 0.2130(5) 0.5664(3) 0.0319(15) Uani 1 1 d . . . . .
H13F H 0.649710 0.188834 0.571874 0.038 Uiso 1 1 calc R U . . .
H13G H 0.626719 0.163303 0.538572 0.038 Uiso 1 1 calc R U . . .
C133 C 0.62948(12) 0.2086(6) 0.6247(3) 0.0427(18) Uani 1 1 d . . . . .
H13H H 0.615062 0.230000 0.619018 0.051 Uiso 1 1 calc R U . . .
H13I H 0.637891 0.259776 0.652175 0.051 Uiso 1 1 calc R U . . .
C134 C 0.63234(11) 0.0973(6) 0.6511(3) 0.0417(18) Uani 1 1 d . . . . .
H13J H 0.628359 0.097122 0.688728 0.063 Uiso 1 1 calc R U . . .
H13K H 0.623845 0.046687 0.624226 0.063 Uiso 1 1 calc R U . . .
H13L H 0.646656 0.076440 0.657357 0.063 Uiso 1 1 calc R U . . .
C141 C 0.61823(9) 0.2640(4) 0.4373(3) 0.0227(13) Uani 1 1 d . . . . .
H14D H 0.618645 0.277816 0.395940 0.027 Uiso 1 1 calc R U . . .
H14E H 0.621088 0.187260 0.444993 0.027 Uiso 1 1 calc R U . . .
C142 C 0.59672(8) 0.2874(4) 0.4443(2) 0.0188(12) Uani 1 1 d . . . . .
H14F H 0.595358 0.364423 0.451706 0.023 Uiso 1 1 calc R U . . .
H14G H 0.594228 0.247504 0.478425 0.023 Uiso 1 1 calc R U . . .
C143 C 0.58095(9) 0.2547(5) 0.3888(3) 0.0239(13) Uani 1 1 d . . . . .
H14H H 0.567327 0.278004 0.392568 0.029 Uiso 1 1 calc R U . . .
H14I H 0.583993 0.292550 0.354709 0.029 Uiso 1 1 calc R U . . .
C144 C 0.58034(10) 0.1345(5) 0.3765(3) 0.0281(14) Uani 1 1 d . . . . .
H14J H 0.569978 0.119487 0.340535 0.042 Uiso 1 1 calc R U . . .
H14K H 0.593664 0.110951 0.371595 0.042 Uiso 1 1 calc R U . . .
H14L H 0.576978 0.096388 0.409499 0.042 Uiso 1 1 calc R U . . .
N2 N 0.68495(7) 0.8159(4) 0.3118(2) 0.0246(11) Uani 1 1 d . . . . .
C211 C 0.69834(9) 0.8390(5) 0.2692(3) 0.0297(14) Uani 1 1 d . . . . .
H21D H 0.700510 0.917064 0.268480 0.036 Uiso 1 1 calc R U . . .
H21E H 0.711781 0.805608 0.284746 0.036 Uiso 1 1 calc R U . . .
C212 C 0.69048(11) 0.8017(7) 0.2068(3) 0.0419(18) Uani 1 1 d . . . . .
H21F H 0.677106 0.835167 0.190337 0.050 Uiso 1 1 calc R U . . .
H21G H 0.688513 0.723493 0.206588 0.050 Uiso 1 1 calc R U . . .
C213 C 0.70515(12) 0.8299(7) 0.1682(3) 0.049(2) Uani 1 1 d . . . . .
H21H H 0.698768 0.810583 0.127095 0.059 Uiso 1 1 calc R U . . .
H21I H 0.707404 0.907952 0.169712 0.059 Uiso 1 1 calc R U . . .
C214 C 0.72553(12) 0.7742(6) 0.1865(3) 0.048(2) Uani 1 1 d . . . . .
H21J H 0.734177 0.795516 0.160224 0.072 Uiso 1 1 calc R U . . .
H21K H 0.732123 0.794298 0.226912 0.072 Uiso 1 1 calc R U . . .
H21L H 0.723479 0.696845 0.184259 0.072 Uiso 1 1 calc R U . . .
C221 C 0.69707(9) 0.8426(5) 0.3730(3) 0.0285(14) Uani 1 1 d . . . . .
H22A H 0.709624 0.799002 0.381232 0.034 Uiso 1 1 calc R U . . .
H22B H 0.688997 0.820689 0.401285 0.034 Uiso 1 1 calc R U . . .
C222 C 0.70313(12) 0.9592(6) 0.3848(3) 0.0460(19) Uani 1 1 d . . . . .
H22C H 0.696367 1.000876 0.349751 0.055 Uiso 1 1 calc R U . . .
H22D H 0.697458 0.983879 0.417790 0.055 Uiso 1 1 calc R U . . .
C223 C 0.72417(14) 0.9857(7) 0.3982(4) 0.066(2) Uani 1 1 d . U . . .
H22E H 0.729604 0.968424 0.363498 0.079 Uiso 1 1 calc R U . . .
H22F H 0.731249 0.939234 0.430709 0.079 Uiso 1 1 calc R U . . .
C224 C 0.72970(16) 1.1024(8) 0.4156(5) 0.078(3) Uani 1 1 d . U . . .
H22G H 0.744494 1.111272 0.423742 0.117 Uiso 1 1 calc R U . . .
H22H H 0.723230 1.149659 0.383275 0.117 Uiso 1 1 calc R U . . .
H22I H 0.724880 1.120368 0.450718 0.117 Uiso 1 1 calc R U . . .
C231 C 0.67865(9) 0.6996(5) 0.3097(3) 0.0269(14) Uani 1 1 d . . . . .
H23A H 0.670304 0.688710 0.338768 0.032 Uiso 1 1 calc R U . . .
H23B H 0.669821 0.685021 0.270403 0.032 Uiso 1 1 calc R U . . .
C232 C 0.69556(10) 0.6182(5) 0.3214(3) 0.0306(14) Uani 1 1 d . . . . .
H23C H 0.704474 0.630517 0.360810 0.037 Uiso 1 1 calc R U . . .
H23D H 0.703900 0.626309 0.292068 0.037 Uiso 1 1 calc R U . . .
C233 C 0.68701(11) 0.5061(5) 0.3182(3) 0.0379(16) Uani 1 1 d . . . . .
H23E H 0.679256 0.491712 0.277557 0.045 Uiso 1 1 calc R U . . .
H23F H 0.677463 0.500856 0.344310 0.045 Uiso 1 1 calc R U . . .
C234 C 0.70374(12) 0.4213(5) 0.3362(3) 0.0451(19) Uani 1 1 d . . . . .
H23G H 0.697515 0.350319 0.333434 0.068 Uiso 1 1 calc R U . . .
H23H H 0.713075 0.425156 0.309912 0.068 Uiso 1 1 calc R U . . .
H23I H 0.711282 0.434299 0.376661 0.068 Uiso 1 1 calc R U . . .
C241 C 0.66595(10) 0.8845(5) 0.2949(3) 0.0325(15) Uani 1 1 d . . . . .
H24A H 0.670211 0.959824 0.293793 0.039 Uiso 1 1 calc R U . . .
H24B H 0.658572 0.864717 0.254636 0.039 Uiso 1 1 calc R U . . .
C242 C 0.65127(10) 0.8766(5) 0.3348(3) 0.0345(15) Uani 1 1 d . . . . .
H24C H 0.659009 0.874251 0.376253 0.041 Uiso 1 1 calc R U . . .
H24D H 0.643302 0.809882 0.326301 0.041 Uiso 1 1 calc R U . . .
C243 C 0.63687(10) 0.9718(5) 0.3258(3) 0.0336(15) Uani 1 1 d . . . . .
H24E H 0.625139 0.955446 0.342895 0.040 Uiso 1 1 calc R U . . .
H24F H 0.631600 0.983814 0.283149 0.040 Uiso 1 1 calc R U . . .
C244 C 0.64717(12) 1.0733(6) 0.3537(4) 0.052(2) Uani 1 1 d . . . . .
H24G H 0.637354 1.132082 0.346809 0.077 Uiso 1 1 calc R U . . .
H24H H 0.652163 1.062321 0.396089 0.077 Uiso 1 1 calc R U . . .
H24I H 0.658623 1.090689 0.336343 0.077 Uiso 1 1 calc R U . . .
C1D C 0.55054(13) 0.7646(7) 0.5833(3) 0.057(2) Uani 1 1 d . . . . .
H1DA H 0.556870 0.806326 0.556423 0.068 Uiso 1 1 calc R U . . .
H1DB H 0.561564 0.738995 0.616094 0.068 Uiso 1 1 calc R U . . .
Cl1D Cl 0.53425(5) 0.84753(16) 0.61136(9) 0.0792(9) Uani 1 1 d . . . . .
Cl2D Cl 0.53807(3) 0.65590(14) 0.54599(8) 0.0413(4) Uani 1 1 d . . . . .


_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
Nd1 O3 2.200(4) . ?
Nd1 O1 2.205(3) . ?
Nd1 O2N1 2.524(4) . ?
Nd1 O3N1 2.534(4) . ?
Nd1 O5N1 2.547(4) . ?
Nd1 O4N1 2.573(4) . ?
Nd1 O4 2.589(4) . ?
Nd1 O2 2.607(4) . ?
Mo1 N1M 1.756(5) . ?
Mo1 O13M 1.994(4) . ?
Mo1 O14M 1.997(4) . ?
Mo1 O15M 2.008(4) . ?
Mo1 O12M 2.022(4) . ?
Mo1 O1C 2.123(4) . ?
Mo2 O2T 1.702(4) . ?
Mo2 O2N1 1.744(4) . ?
Mo2 O25 1.911(4) . ?
Mo2 O23 1.920(4) . ?
Mo2 O12M 2.245(4) . ?
Mo2 O1C 2.362(4) . ?
Mo3 O3T 1.694(4) . ?
Mo3 O3N1 1.735(4) . ?
Mo3 O23 1.910(4) . ?
Mo3 O34 1.927(4) . ?
Mo3 O13M 2.258(4) . ?
Mo3 O1C 2.341(4) . ?
Mo4 O4T 1.709(4) . ?
Mo4 O4N1 1.738(4) . ?
Mo4 O34 1.908(4) . ?
Mo4 O45 1.927(4) . ?
Mo4 O14M 2.283(4) . ?
Mo4 O1C 2.315(4) . ?
Mo5 O5T 1.706(4) . ?
Mo5 O5N1 1.746(4) . ?
Mo5 O45 1.906(4) . ?
Mo5 O25 1.910(4) . ?
Mo5 O15M 2.270(4) . ?
Mo5 O1C 2.321(4) . ?
O1M N1M 1.227(7) . ?
O12M C12M 1.376(8) . ?
O13M C13M 1.401(8) . ?
O14M C14M 1.371(8) . ?
O15M C15M 1.413(7) . ?
O1 C101 1.337(6) . ?
O2 C201 1.400(6) . ?
O2 C2M 1.440(6) . ?
O3 C301 1.319(6) . ?
O4 C401 1.421(6) . ?
O4 C4M 1.436(7) . ?
C101 C102 1.413(7) . ?
C101 C106 1.413(8) . ?
C102 C103 1.386(8) . ?
C102 C4C1 1.511(7) . ?
C103 C104 1.392(8) . ?
C104 C105 1.413(8) . ?
C104 C107 1.526(8) . ?
C105 C106 1.371(8) . ?
C106 C1C2 1.522(7) . ?
C107 C109 1.525(8) . ?
C107 C110 1.529(8) . ?
C107 C108 1.549(9) . ?
C201 C206 1.385(8) . ?
C201 C202 1.387(8) . ?
C202 C203 1.397(8) . ?
C202 C1C2 1.528(7) . ?
C203 C204 1.391(8) . ?
C204 C205 1.385(7) . ?
C204 C207 1.543(8) . ?
C205 C206 1.409(8) . ?
C206 C2C3 1.525(7) . ?
C207 C208 1.532(8) . ?
C207 C209 1.543(8) . ?
C207 C210 1.544(8) . ?
C301 C302 1.406(8) . ?
C301 C306 1.408(7) . ?
C302 C303 1.382(8) . ?
C302 C2C3 1.498(7) . ?
C303 C304 1.403(8) . ?
C304 C305 1.400(8) . ?
C304 C307 1.521(8) . ?
C305 C306 1.393(8) . ?
C306 C3C4 1.512(8) . ?
C307 C308 1.505(8) . ?
C307 C310 1.518(10) . ?
C307 C309 1.544(9) . ?
C401 C406 1.378(8) . ?
C401 C402 1.399(8) . ?
C402 C403 1.390(8) . ?
C402 C3C4 1.516(7) . ?
C403 C404 1.384(8) . ?
C404 C405 1.395(8) . ?
C404 C407 1.540(7) . ?
C405 C406 1.404(8) . ?
C406 C4C1 1.527(7) . ?
C407 C409 1.528(8) . ?
C407 C408 1.536(8) . ?
C407 C410 1.544(8) . ?
N1 C131 1.511(7) . ?
N1 C121 1.521(7) . ?
N1 C141 1.531(7) . ?
N1 C111 1.538(7) . ?
C111 C112 1.530(10) . ?
C112 C113 1.490(11) . ?
C113 C114 1.466(11) . ?
C121 C122 1.527(8) . ?
C122 C123 1.513(9) . ?
C123 C124 1.517(9) . ?
C131 C132 1.507(8) . ?
C132 C133 1.512(9) . ?
C133 C134 1.520(10) . ?
C141 C142 1.530(8) . ?
C142 C143 1.533(8) . ?
C143 C144 1.533(8) . ?
N2 C221 1.514(7) . ?
N2 C231 1.517(7) . ?
N2 C241 1.519(7) . ?
N2 C211 1.524(8) . ?
C211 C212 1.507(9) . ?
C212 C213 1.531(10) . ?
C213 C214 1.515(10) . ?
C221 C222 1.526(9) . ?
C222 C223 1.422(11) . ?
C223 C224 1.541(13) . ?
C231 C232 1.510(8) . ?
C232 C233 1.514(9) . ?
C233 C234 1.538(10) . ?
C241 C242 1.517(9) . ?
C242 C243 1.524(9) . ?
C243 C244 1.524(10) . ?
C1D Cl2D 1.729(8) . ?
C1D Cl1D 1.750(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
O3 Nd1 O1 97.99(14) . . ?
O3 Nd1 O2N1 143.32(13) . . ?
O1 Nd1 O2N1 87.25(13) . . ?
O3 Nd1 O3N1 85.05(13) . . ?
O1 Nd1 O3N1 146.08(13) . . ?
O2N1 Nd1 O3N1 71.65(13) . . ?
O3 Nd1 O5N1 147.26(13) . . ?
O1 Nd1 O5N1 88.19(13) . . ?
O2N1 Nd1 O5N1 68.72(12) . . ?
O3N1 Nd1 O5N1 107.39(13) . . ?
O3 Nd1 O4N1 89.43(13) . . ?
O1 Nd1 O4N1 144.37(13) . . ?
O2N1 Nd1 O4N1 107.21(12) . . ?
O3N1 Nd1 O4N1 69.02(12) . . ?
O5N1 Nd1 O4N1 68.39(12) . . ?
O3 Nd1 O4 73.38(13) . . ?
O1 Nd1 O4 78.40(13) . . ?
O2N1 Nd1 O4 142.70(12) . . ?
O3N1 Nd1 O4 133.84(12) . . ?
O5N1 Nd1 O4 76.51(12) . . ?
O4N1 Nd1 O4 70.43(12) . . ?
O3 Nd1 O2 76.62(13) . . ?
O1 Nd1 O2 77.47(13) . . ?
O2N1 Nd1 O2 69.12(12) . . ?
O3N1 Nd1 O2 70.37(12) . . ?
O5N1 Nd1 O2 135.90(12) . . ?
O4N1 Nd1 O2 137.94(12) . . ?
O4 Nd1 O2 138.04(11) . . ?
N1M Mo1 O13M 98.3(2) . . ?
N1M Mo1 O14M 99.5(2) . . ?
O13M Mo1 O14M 89.55(17) . . ?
N1M Mo1 O15M 99.0(2) . . ?
O13M Mo1 O15M 162.60(16) . . ?
O14M Mo1 O15M 88.98(17) . . ?
N1M Mo1 O12M 97.42(19) . . ?
O13M Mo1 O12M 88.73(17) . . ?
O14M Mo1 O12M 163.04(16) . . ?
O15M Mo1 O12M 87.64(17) . . ?
N1M Mo1 O1C 178.7(2) . . ?
O13M Mo1 O1C 81.33(16) . . ?
O14M Mo1 O1C 81.70(15) . . ?
O15M Mo1 O1C 81.30(16) . . ?
O12M Mo1 O1C 81.36(15) . . ?
O2T Mo2 O2N1 105.87(19) . . ?
O2T Mo2 O25 103.07(19) . . ?
O2N1 Mo2 O25 94.50(18) . . ?
O2T Mo2 O23 103.54(19) . . ?
O2N1 Mo2 O23 96.25(17) . . ?
O25 Mo2 O23 147.25(17) . . ?
O2T Mo2 O12M 90.52(18) . . ?
O2N1 Mo2 O12M 163.56(16) . . ?
O25 Mo2 O12M 80.11(16) . . ?
O23 Mo2 O12M 80.91(16) . . ?
O2T Mo2 O1C 162.32(17) . . ?
O2N1 Mo2 O1C 91.81(15) . . ?
O25 Mo2 O1C 74.67(15) . . ?
O23 Mo2 O1C 74.16(15) . . ?
O12M Mo2 O1C 71.80(14) . . ?
O3T Mo3 O3N1 106.4(2) . . ?
O3T Mo3 O23 103.1(2) . . ?
O3N1 Mo3 O23 95.45(17) . . ?
O3T Mo3 O34 102.5(2) . . ?
O3N1 Mo3 O34 96.23(17) . . ?
O23 Mo3 O34 147.51(17) . . ?
O3T Mo3 O13M 89.79(18) . . ?
O3N1 Mo3 O13M 163.82(17) . . ?
O23 Mo3 O13M 80.28(15) . . ?
O34 Mo3 O13M 80.11(16) . . ?
O3T Mo3 O1C 161.20(18) . . ?
O3N1 Mo3 O1C 92.42(17) . . ?
O23 Mo3 O1C 74.84(15) . . ?
O34 Mo3 O1C 74.47(15) . . ?
O13M Mo3 O1C 71.41(14) . . ?
O4T Mo4 O4N1 106.97(19) . . ?
O4T Mo4 O34 102.61(19) . . ?
O4N1 Mo4 O34 96.21(18) . . ?
O4T Mo4 O45 101.5(2) . . ?
O4N1 Mo4 O45 95.88(18) . . ?
O34 Mo4 O45 148.48(16) . . ?
O4T Mo4 O14M 89.17(18) . . ?
O4N1 Mo4 O14M 163.85(16) . . ?
O34 Mo4 O14M 80.08(16) . . ?
O45 Mo4 O14M 80.25(16) . . ?
O4T Mo4 O1C 160.98(17) . . ?
O4N1 Mo4 O1C 92.03(16) . . ?
O34 Mo4 O1C 75.44(15) . . ?
O45 Mo4 O1C 75.15(15) . . ?
O14M Mo4 O1C 71.82(14) . . ?
O5T Mo5 O5N1 106.32(19) . . ?
O5T Mo5 O45 102.47(19) . . ?
O5N1 Mo5 O45 95.95(17) . . ?
O5T Mo5 O25 101.31(19) . . ?
O5N1 Mo5 O25 96.36(17) . . ?
O45 Mo5 O25 148.86(17) . . ?
O5T Mo5 O15M 89.75(18) . . ?
O5N1 Mo5 O15M 163.93(16) . . ?
O45 Mo5 O15M 80.63(15) . . ?
O25 Mo5 O15M 79.66(16) . . ?
O5T Mo5 O1C 161.54(18) . . ?
O5N1 Mo5 O1C 92.14(16) . . ?
O45 Mo5 O1C 75.37(15) . . ?
O25 Mo5 O1C 75.68(15) . . ?
O15M Mo5 O1C 71.80(15) . . ?
Mo1 O1C Mo4 100.64(15) . . ?
Mo1 O1C Mo5 100.70(16) . . ?
Mo4 O1C Mo5 88.50(13) . . ?
Mo1 O1C Mo3 100.09(16) . . ?
Mo4 O1C Mo3 88.34(13) . . ?
Mo5 O1C Mo3 159.20(19) . . ?
Mo1 O1C Mo2 99.77(15) . . ?
Mo4 O1C Mo2 159.59(19) . . ?
Mo5 O1C Mo2 87.61(13) . . ?
Mo3 O1C Mo2 88.22(13) . . ?
O1M N1M Mo1 178.1(5) . . ?
Mo3 O23 Mo2 117.5(2) . . ?
Mo5 O25 Mo2 116.13(19) . . ?
Mo4 O34 Mo3 115.61(19) . . ?
Mo5 O45 Mo4 115.1(2) . . ?
Mo2 O2N1 Nd1 134.91(19) . . ?
Mo3 O3N1 Nd1 134.5(2) . . ?
Mo4 O4N1 Nd1 134.31(19) . . ?
Mo5 O5N1 Nd1 134.34(19) . . ?
C12M O12M Mo1 127.1(4) . . ?
C12M O12M Mo2 122.5(4) . . ?
Mo1 O12M Mo2 107.06(17) . . ?
C13M O13M Mo1 130.4(4) . . ?
C13M O13M Mo3 122.4(4) . . ?
Mo1 O13M Mo3 107.17(17) . . ?
C14M O14M Mo1 126.6(4) . . ?
C14M O14M Mo4 126.2(4) . . ?
Mo1 O14M Mo4 105.83(17) . . ?
C15M O15M Mo1 123.9(4) . . ?
C15M O15M Mo5 123.0(4) . . ?
Mo1 O15M Mo5 106.20(17) . . ?
C101 O1 Nd1 164.2(3) . . ?
C201 O2 C2M 111.8(4) . . ?
C201 O2 Nd1 121.4(3) . . ?
C2M O2 Nd1 126.5(3) . . ?
C301 O3 Nd1 170.3(3) . . ?
C401 O4 C4M 110.9(4) . . ?
C401 O4 Nd1 124.0(3) . . ?
C4M O4 Nd1 125.1(3) . . ?
O1 C101 C102 120.1(5) . . ?
O1 C101 C106 120.6(5) . . ?
C102 C101 C106 119.4(5) . . ?
C103 C102 C101 118.5(5) . . ?
C103 C102 C4C1 122.0(5) . . ?
C101 C102 C4C1 119.3(5) . . ?
C102 C103 C104 124.3(5) . . ?
C103 C104 C105 114.9(5) . . ?
C103 C104 C107 125.3(5) . . ?
C105 C104 C107 119.7(5) . . ?
C106 C105 C104 124.0(5) . . ?
C105 C106 C101 119.0(5) . . ?
C105 C106 C1C2 121.0(5) . . ?
C101 C106 C1C2 119.8(5) . . ?
C109 C107 C104 110.8(5) . . ?
C109 C107 C110 108.2(5) . . ?
C104 C107 C110 112.1(5) . . ?
C109 C107 C108 107.6(5) . . ?
C104 C107 C108 109.7(5) . . ?
C110 C107 C108 108.2(5) . . ?
C206 C201 C202 121.5(5) . . ?
C206 C201 O2 119.0(5) . . ?
C202 C201 O2 119.5(5) . . ?
C201 C202 C203 118.0(5) . . ?
C201 C202 C1C2 122.4(5) . . ?
C203 C202 C1C2 119.7(5) . . ?
C204 C203 C202 122.5(5) . . ?
C205 C204 C203 117.7(5) . . ?
C205 C204 C207 122.2(5) . . ?
C203 C204 C207 120.0(5) . . ?
C204 C205 C206 121.5(5) . . ?
C201 C206 C205 118.6(5) . . ?
C201 C206 C2C3 122.1(5) . . ?
C205 C206 C2C3 119.2(5) . . ?
C208 C207 C209 108.5(5) . . ?
C208 C207 C204 111.5(5) . . ?
C209 C207 C204 111.5(5) . . ?
C208 C207 C210 109.1(5) . . ?
C209 C207 C210 107.6(5) . . ?
C204 C207 C210 108.6(4) . . ?
O3 C301 C302 120.0(5) . . ?
O3 C301 C306 120.2(5) . . ?
C302 C301 C306 119.8(5) . . ?
C303 C302 C301 119.0(5) . . ?
C303 C302 C2C3 121.6(5) . . ?
C301 C302 C2C3 119.4(5) . . ?
C302 C303 C304 123.1(5) . . ?
C305 C304 C303 116.4(5) . . ?
C305 C304 C307 123.9(5) . . ?
C303 C304 C307 119.6(5) . . ?
C306 C305 C304 122.6(5) . . ?
C305 C306 C301 119.0(5) . . ?
C305 C306 C3C4 121.9(5) . . ?
C301 C306 C3C4 119.0(5) . . ?
C308 C307 C310 108.7(5) . . ?
C308 C307 C304 113.1(5) . . ?
C310 C307 C304 109.4(5) . . ?
C308 C307 C309 106.5(5) . . ?
C310 C307 C309 109.3(6) . . ?
C304 C307 C309 109.7(5) . . ?
C406 C401 C402 122.1(5) . . ?
C406 C401 O4 118.5(5) . . ?
C402 C401 O4 119.3(5) . . ?
C403 C402 C401 117.0(5) . . ?
C403 C402 C3C4 120.1(5) . . ?
C401 C402 C3C4 122.8(5) . . ?
C404 C403 C402 123.1(5) . . ?
C403 C404 C405 117.5(5) . . ?
C403 C404 C407 120.7(5) . . ?
C405 C404 C407 121.7(5) . . ?
C404 C405 C406 121.4(5) . . ?
C401 C406 C405 118.3(5) . . ?
C401 C406 C4C1 123.3(5) . . ?
C405 C406 C4C1 118.3(5) . . ?
C409 C407 C408 109.7(5) . . ?
C409 C407 C404 110.1(5) . . ?
C408 C407 C404 109.1(5) . . ?
C409 C407 C410 108.0(5) . . ?
C408 C407 C410 108.4(5) . . ?
C404 C407 C410 111.5(5) . . ?
C106 C1C2 C202 109.7(4) . . ?
C302 C2C3 C206 110.9(4) . . ?
C306 C3C4 C402 115.1(5) . . ?
C102 C4C1 C406 111.9(4) . . ?
C131 N1 C121 111.4(4) . . ?
C131 N1 C141 110.8(4) . . ?
C121 N1 C141 105.9(4) . . ?
C131 N1 C111 107.9(4) . . ?
C121 N1 C111 110.2(4) . . ?
C141 N1 C111 110.6(4) . . ?
C112 C111 N1 113.5(6) . . ?
C113 C112 C111 114.5(7) . . ?
C114 C113 C112 113.0(7) . . ?
N1 C121 C122 115.9(5) . . ?
C123 C122 C121 109.1(5) . . ?
C122 C123 C124 113.5(6) . . ?
C132 C131 N1 114.6(5) . . ?
C131 C132 C133 112.5(6) . . ?
C132 C133 C134 111.5(6) . . ?
C142 C141 N1 115.4(4) . . ?
C141 C142 C143 110.3(5) . . ?
C144 C143 C142 113.9(5) . . ?
C221 N2 C231 109.2(4) . . ?
C221 N2 C241 111.0(5) . . ?
C231 N2 C241 108.8(5) . . ?
C221 N2 C211 107.8(5) . . ?
C231 N2 C211 111.6(5) . . ?
C241 N2 C211 108.5(5) . . ?
C212 C211 N2 116.5(5) . . ?
C211 C212 C213 111.7(6) . . ?
C214 C213 C212 113.5(6) . . ?
N2 C221 C222 116.5(5) . . ?
C223 C222 C221 118.5(7) . . ?
C222 C223 C224 116.7(8) . . ?
C232 C231 N2 116.7(5) . . ?
C231 C232 C233 110.7(5) . . ?
C232 C233 C234 112.4(6) . . ?
C242 C241 N2 116.0(5) . . ?
C241 C242 C243 110.6(5) . . ?
C242 C243 C244 112.4(6) . . ?
Cl2D C1D Cl1D 112.5(5) . . ?

_refine_diff_density_max         1.712
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_ermo_a
_database_code_depnum_ccdc_archive 'CCDC 2299502'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_ermo_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Missing reflections are in the diffractometer restricted
areas like beamstop. Nevertheless, the total amount of the collected
reflections well exceeds that required for statistically relevant refinement to
assure true results.
;
_vrf_PLAT972_ermo_a              
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Er1            -3.12 eA-3  
RESPONSE: The alerts of this type are due to the q peaks that are 
close to heavy metal center and cannot be assigned to any element. 
Modeling of the disorder does not make sense in this case as the refined 
occupancy of the main position constitutes 98 - 100 %. .
;
_vrf_PLAT973_ermo_a              
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       1.96 eA-3  
RESPONSE: The hole in electron density can be attributed to inaccuracies 
in absorption correction. Nevertheless, chemical sense does not allow to 
place any other element in this position.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (N(nBu)4)2[ErIIIL{Mo5O13(OMe)4(NO)}]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H144 Cl2 Er Mo5 N3 O22'
_chemical_formula_weight         2253.86

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   66.701(13)
_cell_length_b                   12.581(3)
_cell_length_c                   23.523(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.25(3)
_cell_angle_gamma                90
_cell_volume                     19213(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13635
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      24.36


_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             9208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.619
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian 
integration.
Afterwards scaling of reflection intensities was 
performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            85513
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16897
_reflns_number_gt                11966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1190P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16897
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_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 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) . ?

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) . . ?

_refine_diff_density_max         2.285
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.180

