# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_y_a
_database_code_depnum_ccdc_archive 'CCDC 2143146'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;Institute of Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_y_a                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 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        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84.50 H147 Cl5 Mo5 N3 O22 Y'
_chemical_formula_weight         2302.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'

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

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

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

_cell_length_a                   13.449(3)
_cell_length_b                   14.984(3)
_cell_length_c                   27.024(5)
_cell_angle_alpha                100.93(3)
_cell_angle_beta                 102.94(3)
_cell_angle_gamma                101.77(3)
_cell_volume                     5036(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8928
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      22.99

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             2370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.371
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration.
;
_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            92044
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17716
_reflns_number_gt                11169
_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 X-Red 1.65.2.0 (STOE, 2020) 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1414P)²+3.1387P] 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         17716
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2388
_refine_ls_wR_factor_gt          0.2056
_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
Y1 Y 0.32942(7) 0.28559(6) 0.25819(3) 0.0321(2) Uani 1 1 d . . . . .
Mo1 Mo 0.26870(6) 0.24264(6) 0.45548(3) 0.0348(2) Uani 1 1 d . . . . .
Mo2 Mo 0.30042(6) 0.10734(5) 0.34563(3) 0.0335(2) Uani 1 1 d . . . . .
Mo3 Mo 0.47239(6) 0.30542(5) 0.40278(3) 0.0320(2) Uani 1 1 d . . . . .
Mo4 Mo 0.28695(6) 0.41392(6) 0.38795(3) 0.0334(2) Uani 1 1 d . . . . .
Mo5 Mo 0.11574(6) 0.21649(6) 0.33137(3) 0.0336(2) Uani 1 1 d . . . . .
O1C O 0.2895(4) 0.2575(4) 0.3817(2) 0.0323(14) Uani 1 1 d . . . . .
N1N N 0.2572(6) 0.2382(6) 0.5179(3) 0.044(2) Uani 1 1 d . . . . .
O1N O 0.2518(6) 0.2385(5) 0.5625(3) 0.060(2) Uani 1 1 d . . . . .
O2T O 0.3038(5) -0.0074(4) 0.3365(2) 0.0403(15) Uani 1 1 d . . . . .
O3T O 0.6004(5) 0.3336(4) 0.4354(2) 0.0370(15) Uani 1 1 d . . . . .
O4T O 0.2810(5) 0.5255(4) 0.4093(2) 0.0378(15) Uani 1 1 d . . . . .
O5T O -0.0158(5) 0.1790(4) 0.3113(2) 0.0398(15) Uani 1 1 d . . . . .
O12 O 0.2780(4) 0.1126(4) 0.4270(2) 0.0341(14) Uani 1 1 d . . . . .
O13 O 0.4260(5) 0.2840(4) 0.4752(2) 0.0355(14) Uani 1 1 d . . . . .
O14 O 0.2679(5) 0.3770(4) 0.4621(2) 0.0377(15) Uani 1 1 d . . . . .
O15 O 0.1170(5) 0.2083(4) 0.4145(2) 0.0364(15) Uani 1 1 d . . . . .
C12M C 0.3258(8) 0.0585(8) 0.4576(4) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.320824 -0.002790 0.435116 0.080 Uiso 1 1 calc R U . . .
H12B H 0.400184 0.091310 0.474268 0.080 Uiso 1 1 calc R U . . .
H12C H 0.289494 0.049160 0.484567 0.080 Uiso 1 1 calc R U . . .
C13M C 0.4941(8) 0.3356(7) 0.5255(4) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.567723 0.346372 0.524090 0.074 Uiso 1 1 calc R U . . .
H13B H 0.477746 0.396201 0.535311 0.074 Uiso 1 1 calc R U . . .
H13C H 0.483742 0.299660 0.551469 0.074 Uiso 1 1 calc R U . . .
C14M C 0.2825(10) 0.4480(8) 0.5086(4) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.277941 0.507490 0.499369 0.087 Uiso 1 1 calc R U . . .
H14B H 0.227521 0.428946 0.525731 0.087 Uiso 1 1 calc R U . . .
H14C H 0.352073 0.456206 0.532526 0.087 Uiso 1 1 calc R U . . .
C15M C 0.0371(8) 0.2378(7) 0.4363(4) 0.047(3) Uani 1 1 d . . . . .
H15A H -0.031620 0.213849 0.410023 0.071 Uiso 1 1 calc R U . . .
H15B H 0.033988 0.213015 0.467114 0.071 Uiso 1 1 calc R U . . .
H15C H 0.054475 0.306700 0.446567 0.071 Uiso 1 1 calc R U . . .
O23 O 0.4390(5) 0.1705(4) 0.3885(2) 0.0366(15) Uani 1 1 d . . . . .
O25 O 0.1543(4) 0.1004(4) 0.3320(2) 0.0328(14) Uani 1 1 d . . . . .
O34 O 0.4319(5) 0.4188(4) 0.4210(2) 0.0366(15) Uani 1 1 d . . . . .
O45 O 0.1404(5) 0.3462(4) 0.3648(2) 0.0362(15) Uani 1 1 d . . . . .
O5 O 0.3176(4) 0.1403(4) 0.2889(2) 0.0323(14) Uani 1 1 d . . . . .
O6 O 0.4674(4) 0.3093(4) 0.3383(2) 0.0315(13) Uani 1 1 d . . . . .
O7 O 0.3047(5) 0.4054(4) 0.3260(2) 0.0353(14) Uani 1 1 d . . . . .
O8 O 0.1582(4) 0.2346(4) 0.2777(2) 0.0339(14) Uani 1 1 d . . . . .
O1 O 0.2077(4) 0.1552(4) 0.1844(2) 0.0335(14) Uani 1 1 d . . . . .
O2 O 0.4342(5) 0.2479(4) 0.2137(2) 0.0352(14) Uani 1 1 d . . . . .
O3 O 0.4649(5) 0.4439(4) 0.2744(2) 0.0335(14) Uani 1 1 d . . . . .
O4 O 0.2522(5) 0.3572(4) 0.2075(2) 0.0351(14) Uani 1 1 d . . . . .
C1L C 0.1385(7) 0.0721(6) 0.1897(4) 0.035(2) Uani 1 1 d . . . . .
H1LA H 0.150636 0.072191 0.226807 0.052 Uiso 1 1 calc R U . . .
H1LB H 0.064824 0.071994 0.175070 0.052 Uiso 1 1 calc R U . . .
H1LC H 0.153028 0.015862 0.170687 0.052 Uiso 1 1 calc R U . . .
C3L C 0.5186(7) 0.5086(6) 0.3235(3) 0.033(2) Uani 1 1 d . . . . .
H3LA H 0.505229 0.479809 0.351839 0.050 Uiso 1 1 calc R U . . .
H3LB H 0.594660 0.524993 0.326934 0.050 Uiso 1 1 calc R U . . .
H3LC H 0.493118 0.565574 0.325580 0.050 Uiso 1 1 calc R U . . .
C12L C 0.3461(7) 0.0843(6) 0.1291(4) 0.037(2) Uani 1 1 d . . . . .
H12M H 0.340083 0.077642 0.164176 0.045 Uiso 1 1 calc R U . . .
H12N H 0.344698 0.021807 0.108398 0.045 Uiso 1 1 calc R U . . .
C23L C 0.6171(7) 0.3898(6) 0.2244(4) 0.037(2) Uani 1 1 d . . . . .
H23K H 0.603704 0.375464 0.256977 0.045 Uiso 1 1 calc R U . . .
H23L H 0.694137 0.415274 0.231118 0.045 Uiso 1 1 calc R U . . .
C34L C 0.3264(6) 0.5551(6) 0.2351(3) 0.034(2) Uani 1 1 d . . . . .
H34A H 0.329570 0.623062 0.243825 0.041 Uiso 1 1 calc R U . . .
H34B H 0.328904 0.532757 0.267465 0.041 Uiso 1 1 calc R U . . .
C41L C 0.0559(7) 0.2506(6) 0.1394(4) 0.036(2) Uani 1 1 d . . . . .
H41D H 0.063888 0.234497 0.173749 0.044 Uiso 1 1 calc R U . . .
H41E H -0.020294 0.230509 0.120708 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1917(7) 0.1571(6) 0.1305(3) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.1134(7) 0.1959(6) 0.1084(3) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.0905(7) 0.1852(6) 0.0535(4) 0.036(2) Uani 1 1 d . . . . .
H13D H 0.036686 0.210834 0.037071 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1425(8) 0.1394(6) 0.0231(4) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.2257(7) 0.1082(6) 0.0485(4) 0.036(2) Uani 1 1 d . . . . .
H15D H 0.266146 0.080471 0.028445 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2517(7) 0.1160(6) 0.1022(3) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.1111(8) 0.1233(7) -0.0369(4) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.1172(10) 0.0261(8) -0.0627(4) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.069859 -0.021612 -0.052483 0.094 Uiso 1 1 calc R U . . .
H18B H 0.095803 0.016280 -0.100895 0.094 Uiso 1 1 calc R U . . .
H18C H 0.189786 0.020729 -0.051483 0.094 Uiso 1 1 calc R U . . .
C19 C 0.1830(10) 0.1979(9) -0.0520(4) 0.075(4) Uani 1 1 d . . . . .
H19A H 0.178103 0.260067 -0.035010 0.113 Uiso 1 1 calc R U . . .
H19B H 0.255922 0.193298 -0.040696 0.113 Uiso 1 1 calc R U . . .
H19C H 0.161939 0.188849 -0.090109 0.113 Uiso 1 1 calc R U . . .
C110 C -0.0022(9) 0.1279(9) -0.0580(4) 0.067(3) Uani 1 1 d . . . . .
H11A H -0.050341 0.079664 -0.048553 0.100 Uiso 1 1 calc R U . . .
H11B H -0.009703 0.190176 -0.042872 0.100 Uiso 1 1 calc R U . . .
H11C H -0.019555 0.116824 -0.096263 0.100 Uiso 1 1 calc R U . . .
C21 C 0.4866(7) 0.2340(6) 0.1783(4) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.4503(7) 0.1525(6) 0.1352(3) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.5042(7) 0.1421(6) 0.0982(4) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.477658 0.087619 0.069858 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5963(7) 0.2069(7) 0.0996(4) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.6325(7) 0.2844(7) 0.1423(4) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.696330 0.329008 0.145422 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5798(7) 0.3004(6) 0.1810(3) 0.032(2) Uani 1 1 d . . . . .
C27 C 0.6520(8) 0.1988(7) 0.0561(4) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.6285(12) 0.2714(10) 0.0240(6) 0.092(4) Uani 1 1 d . U . . .
H28A H 0.649049 0.334401 0.047595 0.139 Uiso 1 1 calc R U . . .
H28B H 0.668626 0.270732 -0.002144 0.139 Uiso 1 1 calc R U . . .
H28C H 0.552797 0.254972 0.006210 0.139 Uiso 1 1 calc R U . . .
C29 C 0.6210(10) 0.1024(9) 0.0205(5) 0.090(5) Uani 1 1 d . . . . .
H29A H 0.544094 0.082733 0.005786 0.135 Uiso 1 1 calc R U . . .
H29B H 0.654926 0.103125 -0.008025 0.135 Uiso 1 1 calc R U . . .
H29C H 0.643442 0.058219 0.040272 0.135 Uiso 1 1 calc R U . . .
C210 C 0.7700(8) 0.2259(9) 0.0776(5) 0.063(3) Uani 1 1 d . . . . .
H21A H 0.792805 0.288985 0.101159 0.094 Uiso 1 1 calc R U . . .
H21B H 0.791307 0.180709 0.096930 0.094 Uiso 1 1 calc R U . . .
H21C H 0.802791 0.225615 0.048632 0.094 Uiso 1 1 calc R U . . .
C31 C 0.4820(7) 0.4821(6) 0.2332(3) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.5611(7) 0.4627(6) 0.2102(3) 0.032(2) Uani 1 1 d . . . . .
C33 C 0.5845(7) 0.5100(6) 0.1737(4) 0.038(2) Uani 1 1 d . . . . .
H33A H 0.638544 0.497205 0.158206 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5325(7) 0.5759(6) 0.1582(4) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.4479(7) 0.5876(6) 0.1786(4) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.407498 0.628378 0.166651 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4205(7) 0.5412(6) 0.2160(3) 0.034(2) Uani 1 1 d . . . . .
C37 C 0.5690(8) 0.6323(7) 0.1214(4) 0.048(3) Uani 1 1 d . . . . .
C38 C 0.5673(12) 0.5695(8) 0.0710(5) 0.083(5) Uani 1 1 d . . . . .
H38A H 0.591215 0.607883 0.048222 0.125 Uiso 1 1 calc R U . . .
H38B H 0.614367 0.528638 0.078108 0.125 Uiso 1 1 calc R U . . .
H38C H 0.495225 0.530771 0.053581 0.125 Uiso 1 1 calc R U . . .
C39 C 0.6847(9) 0.6882(9) 0.1473(5) 0.077(4) Uani 1 1 d . . . . .
H39A H 0.689782 0.730638 0.180671 0.115 Uiso 1 1 calc R U . . .
H39B H 0.728550 0.644533 0.153544 0.115 Uiso 1 1 calc R U . . .
H39C H 0.709372 0.725118 0.124026 0.115 Uiso 1 1 calc R U . . .
C310 C 0.5075(10) 0.7053(9) 0.1125(5) 0.077(4) Uani 1 1 d . . . . .
H31A H 0.510434 0.744992 0.146421 0.115 Uiso 1 1 calc R U . . .
H31B H 0.538625 0.744551 0.091914 0.115 Uiso 1 1 calc R U . . .
H31C H 0.433736 0.673423 0.093585 0.115 Uiso 1 1 calc R U . . .
C41 C 0.1919(7) 0.4056(6) 0.1842(4) 0.035(2) Uani 1 1 d . . . . .
C42 C 0.2237(6) 0.5026(6) 0.1944(3) 0.0311(19) Uani 1 1 d . . . . .
C43 C 0.1597(7) 0.5498(7) 0.1686(4) 0.039(2) Uani 1 1 d . . . . .
H43A H 0.183530 0.616322 0.175901 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0611(7) 0.5054(6) 0.1322(3) 0.034(2) Uani 1 1 d . . . . .
C45 C 0.0328(7) 0.4068(7) 0.1225(4) 0.037(2) Uani 1 1 d . . . . .
H45A H -0.031133 0.372607 0.096748 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0939(7) 0.3572(6) 0.1489(3) 0.032(2) Uani 1 1 d . . . . .
C47 C -0.0047(8) 0.5602(6) 0.1027(4) 0.039(2) Uani 1 1 d . . . . .
C48 C -0.1160(8) 0.4985(8) 0.0714(4) 0.053(3) Uani 1 1 d . . . . .
H48A H -0.152148 0.472766 0.095251 0.080 Uiso 1 1 calc R U . . .
H48B H -0.156564 0.536823 0.054083 0.080 Uiso 1 1 calc R U . . .
H48C H -0.109972 0.446815 0.044880 0.080 Uiso 1 1 calc R U . . .
C49 C 0.0530(9) 0.6010(8) 0.0664(4) 0.056(3) Uani 1 1 d . . . . .
H49A H 0.010842 0.636252 0.047374 0.084 Uiso 1 1 calc R U . . .
H49B H 0.121603 0.643189 0.087115 0.084 Uiso 1 1 calc R U . . .
H49C H 0.063831 0.549805 0.041348 0.084 Uiso 1 1 calc R U . . .
C410 C -0.0187(8) 0.6416(7) 0.1423(4) 0.054(3) Uani 1 1 d . . . . .
H41A H -0.055858 0.616276 0.165952 0.081 Uiso 1 1 calc R U . . .
H41B H 0.050737 0.682645 0.162656 0.081 Uiso 1 1 calc R U . . .
H41C H -0.059945 0.677827 0.123534 0.081 Uiso 1 1 calc R U . . .
N1 N 0.1173(6) 0.6802(6) 0.3344(3) 0.0415(19) Uani 1 1 d . . . . .
C111 C 0.2274(7) 0.6918(8) 0.3280(4) 0.050(3) Uani 1 1 d . . . . .
H11D H 0.248551 0.633460 0.331891 0.060 Uiso 1 1 calc R U . . .
H11E H 0.223686 0.696038 0.291518 0.060 Uiso 1 1 calc R U . . .
C112 C 0.3138(7) 0.7728(7) 0.3635(4) 0.041(2) Uani 1 1 d . . . . .
H11F H 0.313533 0.774289 0.400210 0.049 Uiso 1 1 calc R U . . .
H11G H 0.299761 0.832029 0.356141 0.049 Uiso 1 1 calc R U . . .
C113 C 0.4211(7) 0.7682(8) 0.3574(4) 0.051(3) Uani 1 1 d . . . . .
H11H H 0.422176 0.767579 0.320810 0.062 Uiso 1 1 calc R U . . .
H11I H 0.435582 0.709041 0.364616 0.062 Uiso 1 1 calc R U . . .
C114 C 0.5063(8) 0.8511(7) 0.3943(4) 0.053(3) Uani 1 1 d . . . . .
H11J H 0.575242 0.846194 0.389469 0.079 Uiso 1 1 calc R U . . .
H11K H 0.492726 0.909633 0.386780 0.079 Uiso 1 1 calc R U . . .
H11L H 0.506118 0.851150 0.430544 0.079 Uiso 1 1 calc R U . . .
C121 C 0.1203(8) 0.6566(7) 0.3891(4) 0.051(3) Uani 1 1 d . . . . .
H12D H 0.152691 0.603095 0.390649 0.061 Uiso 1 1 calc R U . . .
H12E H 0.167628 0.711392 0.416834 0.061 Uiso 1 1 calc R U . . .
C122 C 0.0163(8) 0.6322(8) 0.4021(5) 0.054(3) Uani 1 1 d . . . . .
H12F H -0.037888 0.589155 0.371075 0.064 Uiso 1 1 calc R U . . .
H12G H -0.007090 0.690115 0.411540 0.064 Uiso 1 1 calc R U . . .
C123 C 0.0274(9) 0.5853(8) 0.4477(5) 0.063(3) Uani 1 1 d . . . . .
H12H H -0.040967 0.572663 0.456395 0.076 Uiso 1 1 calc R U . . .
H12I H 0.042608 0.523943 0.436229 0.076 Uiso 1 1 calc R U . . .
C124 C 0.1117(9) 0.6414(8) 0.4961(5) 0.062(3) Uani 1 1 d . . . . .
H12J H 0.113679 0.606472 0.523392 0.094 Uiso 1 1 calc R U . . .
H12K H 0.180259 0.652879 0.488299 0.094 Uiso 1 1 calc R U . . .
H12L H 0.096532 0.701687 0.508502 0.094 Uiso 1 1 calc R U . . .
C131 C 0.0392(8) 0.6008(7) 0.2904(4) 0.046(2) Uani 1 1 d . . . . .
H13E H -0.032917 0.603852 0.291971 0.055 Uiso 1 1 calc R U . . .
H13F H 0.047099 0.613743 0.256692 0.055 Uiso 1 1 calc R U . . .
C132 C 0.0465(8) 0.5004(7) 0.2892(4) 0.049(3) Uani 1 1 d . . . . .
H13G H 0.115770 0.493115 0.284723 0.058 Uiso 1 1 calc R U . . .
H13H H 0.038921 0.484632 0.322326 0.058 Uiso 1 1 calc R U . . .
C133 C -0.0406(8) 0.4371(7) 0.2441(4) 0.047(3) Uani 1 1 d . . . . .
H13I H -0.029346 0.451979 0.211262 0.056 Uiso 1 1 calc R U . . .
H13J H -0.108282 0.450077 0.247560 0.056 Uiso 1 1 calc R U . . .
C134 C -0.0491(8) 0.3349(7) 0.2398(4) 0.050(3) Uani 1 1 d . . . . .
H13K H -0.107591 0.297686 0.209453 0.076 Uiso 1 1 calc R U . . .
H13L H 0.016944 0.320845 0.235348 0.076 Uiso 1 1 calc R U . . .
H13M H -0.062089 0.318940 0.271690 0.076 Uiso 1 1 calc R U . . .
C141 C 0.0790(8) 0.7675(7) 0.3350(4) 0.051(3) Uani 1 1 d . . . . .
H14D H 0.130789 0.820125 0.362543 0.062 Uiso 1 1 calc R U . . .
H14E H 0.011338 0.757745 0.344494 0.062 Uiso 1 1 calc R U . . .
C142 C 0.0631(9) 0.7951(7) 0.2834(4) 0.054(3) Uani 1 1 d . . . . .
H14F H 0.014174 0.741879 0.255130 0.065 Uiso 1 1 calc R U . . .
H14G H 0.131415 0.809960 0.274767 0.065 Uiso 1 1 calc R U . . .
C143 C 0.0174(9) 0.8808(8) 0.2868(5) 0.063(3) Uani 1 1 d . . . . .
H14H H -0.044068 0.869437 0.301295 0.075 Uiso 1 1 calc R U . . .
H14I H 0.071324 0.936281 0.311045 0.075 Uiso 1 1 calc R U . . .
C144 C -0.0161(11) 0.9013(9) 0.2345(5) 0.079(4) Uani 1 1 d . . . . .
H14J H -0.044806 0.956490 0.238317 0.118 Uiso 1 1 calc R U . . .
H14K H 0.044908 0.913763 0.220358 0.118 Uiso 1 1 calc R U . . .
H14L H -0.070430 0.846950 0.210612 0.118 Uiso 1 1 calc R U . . .
N2 N 0.6560(6) 0.1122(5) 0.2972(3) 0.0342(17) Uani 1 1 d . . . . .
C211 C 0.6793(7) 0.2191(6) 0.3082(4) 0.038(2) Uani 1 1 d . . . . .
H21D H 0.668579 0.237289 0.274465 0.045 Uiso 1 1 calc R U . . .
H21E H 0.627966 0.240062 0.325838 0.045 Uiso 1 1 calc R U . . .
C212 C 0.7903(7) 0.2700(6) 0.3421(4) 0.040(2) Uani 1 1 d . . . . .
H21F H 0.841686 0.241381 0.328176 0.048 Uiso 1 1 calc R U . . .
H21G H 0.797101 0.262064 0.378194 0.048 Uiso 1 1 calc R U . . .
C213 C 0.8168(8) 0.3750(7) 0.3439(4) 0.045(2) Uani 1 1 d . . . . .
H21H H 0.892549 0.403019 0.362264 0.054 Uiso 1 1 calc R U . . .
H21I H 0.805605 0.382396 0.307554 0.054 Uiso 1 1 calc R U . . .
C214 C 0.7539(8) 0.4279(7) 0.3702(4) 0.050(3) Uani 1 1 d . . . . .
H21J H 0.775206 0.494265 0.369723 0.075 Uiso 1 1 calc R U . . .
H21K H 0.678795 0.401966 0.351704 0.075 Uiso 1 1 calc R U . . .
H21L H 0.765866 0.422618 0.406494 0.075 Uiso 1 1 calc R U . . .
C221 C 0.6913(7) 0.0788(7) 0.3464(3) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.769250 0.100356 0.359385 0.045 Uiso 1 1 calc R U . . .
H22B H 0.671813 0.009148 0.337079 0.045 Uiso 1 1 calc R U . . .
C222 C 0.6443(7) 0.1131(7) 0.3912(4) 0.041(2) Uani 1 1 d . . . . .
H22C H 0.647933 0.180858 0.395242 0.050 Uiso 1 1 calc R U . . .
H22D H 0.569098 0.078445 0.382443 0.050 Uiso 1 1 calc R U . . .
C223 C 0.7036(8) 0.0979(7) 0.4416(4) 0.044(2) Uani 1 1 d . . . . .
H22E H 0.778809 0.132113 0.449935 0.053 Uiso 1 1 calc R U . . .
H22F H 0.699600 0.030072 0.437327 0.053 Uiso 1 1 calc R U . . .
C224 C 0.6594(9) 0.1316(7) 0.4865(4) 0.049(3) Uani 1 1 d . . . . .
H22G H 0.699961 0.120586 0.518670 0.074 Uiso 1 1 calc R U . . .
H22H H 0.664433 0.199010 0.491206 0.074 Uiso 1 1 calc R U . . .
H22I H 0.585266 0.097026 0.478604 0.074 Uiso 1 1 calc R U . . .
C231 C 0.5384(7) 0.0749(6) 0.2725(4) 0.037(2) Uani 1 1 d . . . . .
H23B H 0.520406 0.095098 0.239522 0.044 Uiso 1 1 calc R U . . .
H23C H 0.501559 0.104488 0.296323 0.044 Uiso 1 1 calc R U . . .
C232 C 0.4958(7) -0.0309(7) 0.2603(4) 0.044(2) Uani 1 1 d . . . . .
H23D H 0.540477 -0.061786 0.241992 0.053 Uiso 1 1 calc R U . . .
H23E H 0.499487 -0.050600 0.293526 0.053 Uiso 1 1 calc R U . . .
C233 C 0.3828(7) -0.0626(7) 0.2265(4) 0.043(2) Uani 1 1 d . . . . .
H23F H 0.341000 -0.025221 0.243202 0.051 Uiso 1 1 calc R U . . .
H23G H 0.381490 -0.048081 0.192188 0.051 Uiso 1 1 calc R U . . .
C234 C 0.3297(9) -0.1650(7) 0.2171(5) 0.064(3) Uani 1 1 d . . . . .
H23H H 0.257278 -0.178539 0.194961 0.096 Uiso 1 1 calc R U . . .
H23I H 0.368840 -0.203091 0.199567 0.096 Uiso 1 1 calc R U . . .
H23J H 0.328245 -0.180171 0.250714 0.096 Uiso 1 1 calc R U . . .
C241 C 0.7191(7) 0.0743(6) 0.2611(4) 0.035(2) Uani 1 1 d . . . . .
H24A H 0.794847 0.094441 0.280492 0.041 Uiso 1 1 calc R U . . .
H24B H 0.697365 0.004741 0.252373 0.041 Uiso 1 1 calc R U . . .
C242 C 0.7061(9) 0.1061(8) 0.2098(4) 0.054(3) Uani 1 1 d . . . . .
H24C H 0.630406 0.099489 0.193610 0.065 Uiso 1 1 calc R U . . .
H24D H 0.744165 0.173185 0.217158 0.065 Uiso 1 1 calc R U . . .
C243 C 0.7502(10) 0.0462(8) 0.1722(4) 0.060(3) Uani 1 1 d . . . . .
H24E H 0.758855 0.076889 0.143551 0.072 Uiso 1 1 calc R U . . .
H24F H 0.820782 0.042662 0.191221 0.072 Uiso 1 1 calc R U . . .
C244 C 0.6802(14) -0.0517(13) 0.1491(7) 0.128(6) Uani 1 1 d . U . . .
H24G H 0.711798 -0.087228 0.125380 0.191 Uiso 1 1 calc R U . . .
H24H H 0.672597 -0.082954 0.177291 0.191 Uiso 1 1 calc R U . . .
H24I H 0.610663 -0.048724 0.129615 0.191 Uiso 1 1 calc R U . . .
C1 C 0.3210(7) 0.3703(7) 0.0896(4) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.359025 0.408001 0.125672 0.052 Uiso 1 1 calc R U . . .
H1B H 0.269310 0.315040 0.092085 0.052 Uiso 1 1 calc R U . . .
Cl11 Cl 0.2533(2) 0.4389(2) 0.05527(12) 0.0643(8) Uani 1 1 d . . . . .
Cl12 Cl 0.41155(19) 0.33175(18) 0.05864(10) 0.0464(6) Uani 1 1 d . . . . .
C2 C 0.0404(9) 0.0059(9) 0.4316(5) 0.039(3) Uani 0.75 1 d . . P . .
H2A H 0.056784 0.063047 0.460389 0.046 Uiso 0.75 1 calc R U P . .
H2B H 0.083986 0.019441 0.407559 0.046 Uiso 0.75 1 calc R U P . .
Cl21 Cl -0.0946(3) -0.0249(3) 0.39755(16) 0.0585(10) Uani 0.75 1 d . . P . .
Cl22 Cl 0.0693(3) -0.0896(2) 0.45759(13) 0.0467(8) Uani 0.75 1 d . . P . .
C3 C 0.3235(9) 0.2890(8) 0.6989(5) 0.035(3) Uani 0.75 1 d . . P . .
H3A H 0.336622 0.285750 0.664035 0.042 Uiso 0.75 1 calc R U P . .
H3B H 0.386129 0.333055 0.725316 0.042 Uiso 0.75 1 calc R U P . .
Cl31 Cl 0.2136(2) 0.3334(2) 0.70022(16) 0.0541(10) Uani 0.75 1 d . . P . .
Cl32 Cl 0.3095(3) 0.1788(2) 0.71117(13) 0.0506(9) Uani 0.75 1 d . . 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
Y1 O4 2.117(6) . ?
Y1 O2 2.140(6) . ?
Y1 O6 2.428(6) . ?
Y1 O7 2.441(6) . ?
Y1 O5 2.462(6) . ?
Y1 O8 2.479(6) . ?
Y1 O1 2.496(6) . ?
Y1 O3 2.574(6) . ?
Mo1 N1N 1.740(8) . ?
Mo1 O14 1.990(6) . ?
Mo1 O13 1.994(6) . ?
Mo1 O12 1.995(6) . ?
Mo1 O15 2.000(6) . ?
Mo1 O1C 2.121(6) . ?
Mo2 O2T 1.702(6) . ?
Mo2 O5 1.745(6) . ?
Mo2 O25 1.894(6) . ?
Mo2 O23 1.900(6) . ?
Mo2 O12 2.274(6) . ?
Mo2 O1C 2.324(6) . ?
Mo3 O3T 1.675(6) . ?
Mo3 O6 1.742(6) . ?
Mo3 O34 1.899(6) . ?
Mo3 O23 1.922(6) . ?
Mo3 O13 2.242(6) . ?
Mo3 O1C 2.320(5) . ?
Mo4 O4T 1.686(6) . ?
Mo4 O7 1.729(6) . ?
Mo4 O45 1.922(6) . ?
Mo4 O34 1.935(6) . ?
Mo4 O14 2.232(6) . ?
Mo4 O1C 2.326(6) . ?
Mo4 Mo5 3.2124(19) . ?
Mo5 O5T 1.670(6) . ?
Mo5 O8 1.721(6) . ?
Mo5 O45 1.908(6) . ?
Mo5 O25 1.916(6) . ?
Mo5 O15 2.269(6) . ?
Mo5 O1C 2.316(5) . ?
N1N O1N 1.225(10) . ?
O12 C12M 1.409(10) . ?
O13 C13M 1.427(11) . ?
O14 C14M 1.430(11) . ?
O15 C15M 1.441(10) . ?
O1 C11 1.430(9) . ?
O1 C1L 1.446(9) . ?
O2 C21 1.318(11) . ?
O3 C31 1.386(9) . ?
O3 C3L 1.421(10) . ?
O4 C41 1.328(10) . ?
C12L C22 1.511(12) . ?
C12L C16 1.526(11) . ?
C23L C32 1.508(11) . ?
C23L C26 1.513(12) . ?
C34L C36 1.507(11) . ?
C34L C42 1.513(11) . ?
C41L C12 1.504(12) . ?
C41L C46 1.528(12) . ?
C11 C12 1.380(12) . ?
C11 C16 1.384(12) . ?
C12 C13 1.416(12) . ?
C13 C14 1.368(12) . ?
C14 C15 1.391(12) . ?
C14 C17 1.540(12) . ?
C15 C16 1.390(12) . ?
C17 C19 1.502(14) . ?
C17 C18 1.518(14) . ?
C17 C110 1.524(14) . ?
C21 C26 1.410(12) . ?
C21 C22 1.432(12) . ?
C22 C23 1.365(12) . ?
C23 C24 1.396(12) . ?
C24 C25 1.389(13) . ?
C24 C27 1.530(13) . ?
C25 C26 1.399(12) . ?
C27 C29 1.494(15) . ?
C27 C210 1.501(13) . ?
C27 C28 1.554(16) . ?
C31 C32 1.400(12) . ?
C31 C36 1.404(11) . ?
C32 C33 1.374(12) . ?
C33 C34 1.395(12) . ?
C34 C35 1.397(12) . ?
C34 C37 1.520(13) . ?
C35 C36 1.404(12) . ?
C37 C38 1.495(15) . ?
C37 C310 1.523(15) . ?
C37 C39 1.539(15) . ?
C41 C42 1.383(12) . ?
C41 C46 1.399(12) . ?
C42 C43 1.375(11) . ?
C43 C44 1.406(12) . ?
C44 C45 1.405(12) . ?
C44 C47 1.524(11) . ?
C45 C46 1.388(11) . ?
C47 C49 1.520(13) . ?
C47 C410 1.536(13) . ?
C47 C48 1.544(13) . ?
N1 C141 1.499(11) . ?
N1 C111 1.507(11) . ?
N1 C131 1.525(12) . ?
N1 C121 1.579(12) . ?
C111 C112 1.493(13) . ?
C112 C113 1.502(12) . ?
C113 C114 1.513(13) . ?
C121 C122 1.509(14) . ?
C122 C123 1.523(14) . ?
C123 C124 1.496(15) . ?
C131 C132 1.523(13) . ?
C132 C133 1.492(13) . ?
C133 C134 1.492(13) . ?
C141 C142 1.512(14) . ?
C142 C143 1.529(13) . ?
C143 C144 1.492(15) . ?
N2 C231 1.511(11) . ?
N2 C221 1.521(10) . ?
N2 C211 1.524(10) . ?
N2 C241 1.535(11) . ?
C211 C212 1.520(12) . ?
C212 C213 1.530(12) . ?
C213 C214 1.476(13) . ?
C221 C222 1.538(12) . ?
C222 C223 1.500(12) . ?
C223 C224 1.514(13) . ?
C231 C232 1.516(12) . ?
C232 C233 1.513(12) . ?
C233 C234 1.500(13) . ?
C241 C242 1.533(12) . ?
C242 C243 1.527(14) . ?
C243 C244 1.50(2) . ?
C1 Cl12 1.754(10) . ?
C1 Cl11 1.765(10) . ?
C2 Cl21 1.762(11) . ?
C2 Cl22 1.782(12) . ?
C3 Cl32 1.727(11) . ?
C3 Cl31 1.745(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
O4 Y1 O2 97.6(2) . . ?
O4 Y1 O6 143.3(2) . . ?
O2 Y1 O6 89.4(2) . . ?
O4 Y1 O7 83.0(2) . . ?
O2 Y1 O7 145.5(2) . . ?
O6 Y1 O7 71.62(19) . . ?
O4 Y1 O5 146.1(2) . . ?
O2 Y1 O5 91.1(2) . . ?
O6 Y1 O5 69.06(19) . . ?
O7 Y1 O5 107.7(2) . . ?
O4 Y1 O8 86.7(2) . . ?
O2 Y1 O8 146.0(2) . . ?
O6 Y1 O8 107.15(19) . . ?
O7 Y1 O8 68.5(2) . . ?
O5 Y1 O8 68.82(19) . . ?
O4 Y1 O1 76.7(2) . . ?
O2 Y1 O1 78.1(2) . . ?
O6 Y1 O1 139.85(19) . . ?
O7 Y1 O1 134.5(2) . . ?
O5 Y1 O1 73.12(19) . . ?
O8 Y1 O1 70.0(2) . . ?
O4 Y1 O3 75.7(2) . . ?
O2 Y1 O3 77.7(2) . . ?
O6 Y1 O3 70.61(19) . . ?
O7 Y1 O3 68.9(2) . . ?
O5 Y1 O3 138.15(19) . . ?
O8 Y1 O3 135.41(19) . . ?
O1 Y1 O3 140.26(19) . . ?
N1N Mo1 O14 96.6(3) . . ?
N1N Mo1 O13 96.5(3) . . ?
O14 Mo1 O13 87.9(2) . . ?
N1N Mo1 O12 101.8(3) . . ?
O14 Mo1 O12 161.5(2) . . ?
O13 Mo1 O12 88.4(2) . . ?
N1N Mo1 O15 101.3(3) . . ?
O14 Mo1 O15 87.9(2) . . ?
O13 Mo1 O15 162.1(2) . . ?
O12 Mo1 O15 90.1(2) . . ?
N1N Mo1 O1C 176.1(3) . . ?
O14 Mo1 O1C 80.3(2) . . ?
O13 Mo1 O1C 81.0(2) . . ?
O12 Mo1 O1C 81.3(2) . . ?
O15 Mo1 O1C 81.1(2) . . ?
O2T Mo2 O5 106.3(3) . . ?
O2T Mo2 O25 103.2(3) . . ?
O5 Mo2 O25 96.8(3) . . ?
O2T Mo2 O23 102.0(3) . . ?
O5 Mo2 O23 96.3(3) . . ?
O25 Mo2 O23 147.0(2) . . ?
O2T Mo2 O12 91.7(3) . . ?
O5 Mo2 O12 162.0(2) . . ?
O25 Mo2 O12 79.4(2) . . ?
O23 Mo2 O12 78.8(2) . . ?
O2T Mo2 O1C 163.1(3) . . ?
O5 Mo2 O1C 90.7(2) . . ?
O25 Mo2 O1C 74.4(2) . . ?
O23 Mo2 O1C 75.3(2) . . ?
O12 Mo2 O1C 71.3(2) . . ?
O3T Mo3 O6 106.5(3) . . ?
O3T Mo3 O34 103.5(3) . . ?
O6 Mo3 O34 96.0(3) . . ?
O3T Mo3 O23 100.9(3) . . ?
O6 Mo3 O23 94.9(3) . . ?
O34 Mo3 O23 149.2(2) . . ?
O3T Mo3 O13 90.8(3) . . ?
O6 Mo3 O13 162.6(2) . . ?
O34 Mo3 O13 81.3(2) . . ?
O23 Mo3 O13 79.9(2) . . ?
O3T Mo3 O1C 162.5(3) . . ?
O6 Mo3 O1C 90.9(2) . . ?
O34 Mo3 O1C 76.0(2) . . ?
O23 Mo3 O1C 75.0(2) . . ?
O13 Mo3 O1C 71.8(2) . . ?
O4T Mo4 O7 105.9(3) . . ?
O4T Mo4 O45 102.3(3) . . ?
O7 Mo4 O45 95.9(3) . . ?
O4T Mo4 O34 102.5(3) . . ?
O7 Mo4 O34 94.6(3) . . ?
O45 Mo4 O34 149.2(2) . . ?
O4T Mo4 O14 92.7(3) . . ?
O7 Mo4 O14 161.4(3) . . ?
O45 Mo4 O14 80.5(2) . . ?
O34 Mo4 O14 80.4(2) . . ?
O4T Mo4 O1C 163.8(3) . . ?
O7 Mo4 O1C 90.3(2) . . ?
O45 Mo4 O1C 75.8(2) . . ?
O34 Mo4 O1C 75.3(2) . . ?
O14 Mo4 O1C 71.1(2) . . ?
O4T Mo4 Mo5 135.0(2) . . ?
O7 Mo4 Mo5 82.6(2) . . ?
O45 Mo4 Mo5 32.87(17) . . ?
O34 Mo4 Mo5 121.10(18) . . ?
O14 Mo4 Mo5 84.76(17) . . ?
O1C Mo4 Mo5 46.08(13) . . ?
O5T Mo5 O8 107.1(3) . . ?
O5T Mo5 O45 103.3(3) . . ?
O8 Mo5 O45 96.3(3) . . ?
O5T Mo5 O25 101.3(3) . . ?
O8 Mo5 O25 95.9(3) . . ?
O45 Mo5 O25 147.9(2) . . ?
O5T Mo5 O15 91.6(3) . . ?
O8 Mo5 O15 161.4(2) . . ?
O45 Mo5 O15 79.0(2) . . ?
O25 Mo5 O15 80.0(2) . . ?
O5T Mo5 O1C 163.0(3) . . ?
O8 Mo5 O1C 89.8(2) . . ?
O45 Mo5 O1C 76.3(2) . . ?
O25 Mo5 O1C 74.2(2) . . ?
O15 Mo5 O1C 71.5(2) . . ?
O5T Mo5 Mo4 136.3(2) . . ?
O8 Mo5 Mo4 82.6(2) . . ?
O45 Mo5 Mo4 33.15(17) . . ?
O25 Mo5 Mo4 120.40(17) . . ?
O15 Mo5 Mo4 83.94(16) . . ?
O1C Mo5 Mo4 46.33(14) . . ?
Mo1 O1C Mo5 100.9(2) . . ?
Mo1 O1C Mo3 100.2(2) . . ?
Mo5 O1C Mo3 158.9(3) . . ?
Mo1 O1C Mo2 100.8(2) . . ?
Mo5 O1C Mo2 88.4(2) . . ?
Mo3 O1C Mo2 87.97(19) . . ?
Mo1 O1C Mo4 100.5(2) . . ?
Mo5 O1C Mo4 87.60(18) . . ?
Mo3 O1C Mo4 88.33(19) . . ?
Mo2 O1C Mo4 158.7(3) . . ?
O1N N1N Mo1 177.5(8) . . ?
C12M O12 Mo1 124.1(6) . . ?
C12M O12 Mo2 119.2(6) . . ?
Mo1 O12 Mo2 106.6(2) . . ?
C13M O13 Mo1 126.7(6) . . ?
C13M O13 Mo3 119.6(6) . . ?
Mo1 O13 Mo3 107.0(3) . . ?
C14M O14 Mo1 128.4(6) . . ?
C14M O14 Mo4 121.5(6) . . ?
Mo1 O14 Mo4 108.1(3) . . ?
C15M O15 Mo1 122.2(6) . . ?
C15M O15 Mo5 119.0(5) . . ?
Mo1 O15 Mo5 106.4(3) . . ?
Mo2 O23 Mo3 115.1(3) . . ?
Mo2 O25 Mo5 116.2(3) . . ?
Mo3 O34 Mo4 115.2(3) . . ?
Mo5 O45 Mo4 114.0(3) . . ?
Mo2 O5 Y1 135.7(3) . . ?
Mo3 O6 Y1 136.0(3) . . ?
Mo4 O7 Y1 136.9(3) . . ?
Mo5 O8 Y1 137.1(3) . . ?
C11 O1 C1L 110.8(6) . . ?
C11 O1 Y1 123.4(5) . . ?
C1L O1 Y1 125.6(5) . . ?
C21 O2 Y1 166.4(5) . . ?
C31 O3 C3L 111.2(6) . . ?
C31 O3 Y1 121.2(5) . . ?
C3L O3 Y1 127.0(5) . . ?
C41 O4 Y1 166.5(6) . . ?
C22 C12L C16 112.5(7) . . ?
C32 C23L C26 111.2(7) . . ?
C36 C34L C42 111.6(7) . . ?
C12 C41L C46 114.4(7) . . ?
C12 C11 C16 122.9(8) . . ?
C12 C11 O1 118.3(8) . . ?
C16 C11 O1 118.7(8) . . ?
C11 C12 C13 116.6(9) . . ?
C11 C12 C41L 123.7(8) . . ?
C13 C12 C41L 119.7(8) . . ?
C14 C13 C12 122.8(9) . . ?
C13 C14 C15 117.4(9) . . ?
C13 C14 C17 121.7(8) . . ?
C15 C14 C17 120.9(9) . . ?
C16 C15 C14 122.4(9) . . ?
C11 C16 C15 117.5(8) . . ?
C11 C16 C12L 121.4(8) . . ?
C15 C16 C12L 121.0(8) . . ?
C19 C17 C18 110.6(10) . . ?
C19 C17 C110 108.3(10) . . ?
C18 C17 C110 106.5(9) . . ?
C19 C17 C14 109.3(8) . . ?
C18 C17 C14 110.3(8) . . ?
C110 C17 C14 111.8(9) . . ?
O2 C21 C26 121.0(8) . . ?
O2 C21 C22 121.7(8) . . ?
C26 C21 C22 117.3(9) . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 C12L 121.3(8) . . ?
C21 C22 C12L 118.3(8) . . ?
C22 C23 C24 123.8(9) . . ?
C25 C24 C23 115.7(9) . . ?
C25 C24 C27 120.5(8) . . ?
C23 C24 C27 123.7(9) . . ?
C24 C25 C26 123.4(9) . . ?
C25 C26 C21 119.6(8) . . ?
C25 C26 C23L 121.6(8) . . ?
C21 C26 C23L 118.7(8) . . ?
C29 C27 C210 107.6(9) . . ?
C29 C27 C24 113.5(9) . . ?
C210 C27 C24 112.0(8) . . ?
C29 C27 C28 110.0(10) . . ?
C210 C27 C28 104.8(10) . . ?
C24 C27 C28 108.7(9) . . ?
O3 C31 C32 119.8(7) . . ?
O3 C31 C36 119.1(8) . . ?
C32 C31 C36 121.1(7) . . ?
C33 C32 C31 118.5(8) . . ?
C33 C32 C23L 121.2(8) . . ?
C31 C32 C23L 120.3(7) . . ?
C32 C33 C34 123.0(9) . . ?
C33 C34 C35 117.0(8) . . ?
C33 C34 C37 120.3(9) . . ?
C35 C34 C37 122.7(8) . . ?
C34 C35 C36 122.2(8) . . ?
C31 C36 C35 117.7(8) . . ?
C31 C36 C34L 122.9(8) . . ?
C35 C36 C34L 119.4(8) . . ?
C38 C37 C34 111.5(9) . . ?
C38 C37 C310 111.9(10) . . ?
C34 C37 C310 112.2(9) . . ?
C38 C37 C39 106.5(10) . . ?
C34 C37 C39 108.5(8) . . ?
C310 C37 C39 105.8(9) . . ?
O4 C41 C42 121.4(8) . . ?
O4 C41 C46 119.1(8) . . ?
C42 C41 C46 119.4(8) . . ?
C43 C42 C41 119.5(8) . . ?
C43 C42 C34L 121.1(8) . . ?
C41 C42 C34L 119.3(8) . . ?
C42 C43 C44 123.9(9) . . ?
C45 C44 C43 114.7(8) . . ?
C45 C44 C47 123.2(8) . . ?
C43 C44 C47 122.0(8) . . ?
C46 C45 C44 122.9(8) . . ?
C45 C46 C41 119.5(8) . . ?
C45 C46 C41L 120.7(8) . . ?
C41 C46 C41L 119.8(8) . . ?
C49 C47 C44 109.3(8) . . ?
C49 C47 C410 108.6(9) . . ?
C44 C47 C410 109.0(8) . . ?
C49 C47 C48 110.5(8) . . ?
C44 C47 C48 112.0(8) . . ?
C410 C47 C48 107.3(8) . . ?
C141 N1 C111 113.4(8) . . ?
C141 N1 C131 108.3(7) . . ?
C111 N1 C131 110.5(8) . . ?
C141 N1 C121 107.3(7) . . ?
C111 N1 C121 107.1(7) . . ?
C131 N1 C121 110.2(7) . . ?
C112 C111 N1 119.1(9) . . ?
C111 C112 C113 113.0(8) . . ?
C112 C113 C114 111.3(9) . . ?
C122 C121 N1 117.0(8) . . ?
C121 C122 C123 110.3(9) . . ?
C124 C123 C122 114.6(10) . . ?
C132 C131 N1 118.3(8) . . ?
C133 C132 C131 107.3(8) . . ?
C132 C133 C134 113.9(9) . . ?
N1 C141 C142 113.7(9) . . ?
C141 C142 C143 109.9(9) . . ?
C144 C143 C142 111.9(10) . . ?
C231 N2 C221 111.7(7) . . ?
C231 N2 C211 106.4(6) . . ?
C221 N2 C211 112.3(7) . . ?
C231 N2 C241 111.6(7) . . ?
C221 N2 C241 104.1(6) . . ?
C211 N2 C241 110.9(7) . . ?
C212 C211 N2 114.0(7) . . ?
C211 C212 C213 112.0(8) . . ?
C214 C213 C212 114.2(8) . . ?
N2 C221 C222 114.8(7) . . ?
C223 C222 C221 110.5(7) . . ?
C222 C223 C224 111.8(8) . . ?
N2 C231 C232 115.8(7) . . ?
C233 C232 C231 111.6(7) . . ?
C234 C233 C232 115.6(9) . . ?
C242 C241 N2 115.0(7) . . ?
C243 C242 C241 109.6(8) . . ?
C244 C243 C242 112.6(11) . . ?
Cl12 C1 Cl11 111.7(5) . . ?
Cl21 C2 Cl22 108.7(7) . . ?
Cl32 C3 Cl31 113.5(6) . . ?

_refine_diff_density_max         1.289
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_gd_a
_database_code_depnum_ccdc_archive 'CCDC 2143147'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;Institute of Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_gd_a                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         34 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        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H144 Cl2 Gd Mo5 N3 O22'
_chemical_formula_weight         2243.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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                   67.2987(15)
_cell_length_b                   12.5266(2)
_cell_length_c                   23.4455(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.345(2)
_cell_angle_gamma                90
_cell_volume                     19231.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18285
_cell_measurement_theta_min      3.4680
_cell_measurement_theta_max      28.2930

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             9176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.434
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4623
_diffrn_reflns_number            84378
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16931
_reflns_number_gt                12688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0363P)²+72.3114P] 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         16931
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_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
Gd1 Gd 0.62719(2) 0.26627(2) 0.58464(2) 0.01658(7) Uani 1 1 d . . . . .
Mo1 Mo 0.71385(2) 0.22619(4) 0.61332(2) 0.02590(12) Uani 1 1 d . . . . .
Mo2 Mo 0.67144(2) 0.07143(4) 0.56622(2) 0.02247(12) Uani 1 1 d . . . . .
Mo3 Mo 0.67253(2) 0.30279(4) 0.50642(2) 0.02092(12) Uani 1 1 d . . . . .
Mo4 Mo 0.67938(2) 0.41628(3) 0.63326(2) 0.02021(11) Uani 1 1 d . . . . .
Mo5 Mo 0.67808(2) 0.18254(4) 0.69364(2) 0.02208(12) Uani 1 1 d . . . . .
O1C O 0.68176(5) 0.2392(3) 0.60144(15) 0.0217(8) Uani 1 1 d . . . . .
N1N N 0.74054(7) 0.2182(4) 0.6238(2) 0.0323(12) Uani 1 1 d . . . . .
O1N1 O 0.75902(6) 0.2140(3) 0.6322(2) 0.0447(11) Uani 1 1 d . . . . .
O2T O 0.67207(6) -0.0554(3) 0.54185(17) 0.0312(9) Uani 1 1 d . . . . .
O3T O 0.67387(6) 0.3476(3) 0.43872(16) 0.0300(9) Uani 1 1 d . . . . .
O4T O 0.68531(6) 0.5414(3) 0.65900(17) 0.0304(9) Uani 1 1 d . . . . .
O5T O 0.68355(6) 0.1360(3) 0.76396(17) 0.0328(10) Uani 1 1 d . . . . .
O12 O 0.70617(5) 0.0809(3) 0.58270(17) 0.0285(9) Uani 1 1 d . . . . .
O13 O 0.70705(5) 0.2804(3) 0.53090(17) 0.0275(9) Uani 1 1 d . . . . .
O14 O 0.71236(5) 0.3777(3) 0.64050(16) 0.0262(9) Uani 1 1 d . . . . .
O15 O 0.71152(5) 0.1782(3) 0.69279(17) 0.0292(9) Uani 1 1 d . . . . .
O5 O 0.64604(5) 0.1033(3) 0.56162(16) 0.0225(8) Uani 1 1 d . . . . .
O6 O 0.64677(5) 0.3073(3) 0.50862(15) 0.0205(8) Uani 1 1 d . . . . .
O7 O 0.65290(5) 0.4063(3) 0.61847(15) 0.0204(8) Uani 1 1 d . . . . .
O8 O 0.65184(5) 0.2004(3) 0.67329(15) 0.0213(8) Uani 1 1 d . . . . .
O23 O 0.67400(5) 0.1523(3) 0.49799(15) 0.0225(8) Uani 1 1 d . . . . .
O25 O 0.67877(5) 0.0543(3) 0.64948(16) 0.0237(8) Uani 1 1 d . . . . .
O34 O 0.68064(5) 0.4277(3) 0.55272(16) 0.0238(8) Uani 1 1 d . . . . .
O45 O 0.68434(5) 0.3321(3) 0.70281(15) 0.0235(8) Uani 1 1 d . . . . .
O1 O 0.60688(5) 0.1771(3) 0.49148(14) 0.0173(8) Uani 1 1 d . . . . .
O2 O 0.60654(5) 0.3925(3) 0.54705(14) 0.0185(8) Uani 1 1 d . . . . .
O3 O 0.62107(5) 0.3605(3) 0.67657(14) 0.0177(8) Uani 1 1 d . . . . .
O4 O 0.60581(5) 0.1631(3) 0.61210(15) 0.0199(8) Uani 1 1 d . . . . .
C12M C 0.71853(11) 0.0085(6) 0.5623(4) 0.068(3) Uani 1 1 d . . . . .
H12J H 0.710835 -0.057119 0.549810 0.102 Uiso 1 1 calc R U . . .
H12K H 0.722979 0.039648 0.528951 0.102 Uiso 1 1 calc R U . . .
H12L H 0.730507 -0.007982 0.593683 0.102 Uiso 1 1 calc R U . . .
C13M C 0.72029(9) 0.3442(5) 0.5056(3) 0.0413(16) Uani 1 1 d . . . . .
H13J H 0.713585 0.360694 0.464819 0.062 Uiso 1 1 calc R U . . .
H13K H 0.723418 0.410707 0.527822 0.062 Uiso 1 1 calc R U . . .
H13L H 0.732977 0.304996 0.506654 0.062 Uiso 1 1 calc R U . . .
C14M C 0.72783(9) 0.4377(6) 0.6759(4) 0.060(2) Uani 1 1 d . . . . .
H14J H 0.722633 0.508978 0.681815 0.090 Uiso 1 1 calc R U . . .
H14K H 0.732434 0.402233 0.713943 0.090 Uiso 1 1 calc R U . . .
H14L H 0.739317 0.444178 0.656963 0.090 Uiso 1 1 calc R U . . .
C15M C 0.72678(10) 0.1478(7) 0.7413(3) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.720557 0.128546 0.773757 0.109 Uiso 1 1 calc R U . . .
H15B H 0.734215 0.086263 0.730905 0.109 Uiso 1 1 calc R U . . .
H15C H 0.736275 0.207375 0.753219 0.109 Uiso 1 1 calc R U . . .
C1L C 0.61529(8) 0.1347(4) 0.4457(2) 0.0221(12) Uani 1 1 d . . . . .
H1LA H 0.630193 0.141842 0.456383 0.033 Uiso 1 1 calc R U . . .
H1LB H 0.611629 0.059127 0.439858 0.033 Uiso 1 1 calc R U . . .
H1LC H 0.609831 0.174071 0.409302 0.033 Uiso 1 1 calc R U . . .
C3L C 0.63611(8) 0.4002(4) 0.7252(2) 0.0240(12) Uani 1 1 d . . . . .
H3LA H 0.649706 0.392120 0.717245 0.036 Uiso 1 1 calc R U . . .
H3LB H 0.633503 0.475872 0.731180 0.036 Uiso 1 1 calc R U . . .
H3LC H 0.635461 0.359849 0.760521 0.036 Uiso 1 1 calc R U . . .
C12C C 0.58279(8) 0.3541(4) 0.4322(2) 0.0191(11) Uani 1 1 d . . . . .
H12M H 0.597801 0.347837 0.438457 0.023 Uiso 1 1 calc R U . . .
H12N H 0.577202 0.373848 0.390653 0.023 Uiso 1 1 calc R U . . .
C23C C 0.59692(8) 0.5430(4) 0.6282(2) 0.0190(11) Uani 1 1 d . . . . .
H23K H 0.611616 0.531959 0.629904 0.023 Uiso 1 1 calc R U . . .
H23L H 0.595210 0.615634 0.643024 0.023 Uiso 1 1 calc R U . . .
C34C C 0.60504(8) 0.1854(4) 0.7316(2) 0.0185(11) Uani 1 1 d . . . . .
H34A H 0.619122 0.192601 0.726062 0.022 Uiso 1 1 calc R U . . .
H34B H 0.605895 0.168672 0.773380 0.022 Uiso 1 1 calc R U . . .
C41C C 0.58818(8) -0.0050(4) 0.5373(2) 0.0179(11) Uani 1 1 d . . . . .
H41D H 0.583725 -0.077453 0.522922 0.022 Uiso 1 1 calc R U . . .
H41E H 0.602879 0.001406 0.537820 0.022 Uiso 1 1 calc R U . . .
C11 C 0.58536(8) 0.1682(4) 0.4775(2) 0.0175(11) Uani 1 1 d . . . . .
C12 C 0.57392(8) 0.2471(4) 0.4447(2) 0.0151(11) Uani 1 1 d . . . . .
C13 C 0.55312(8) 0.2293(4) 0.4227(2) 0.0168(11) Uani 1 1 d . . . . .
H13M H 0.545261 0.282923 0.399108 0.020 Uiso 1 1 calc R U . . .
C14 C 0.54345(8) 0.1371(4) 0.4338(2) 0.0168(11) Uani 1 1 d . . . . .
C15 C 0.55545(8) 0.0630(4) 0.4721(2) 0.0168(11) Uani 1 1 d . . . . .
H15D H 0.549013 0.001453 0.483267 0.020 Uiso 1 1 calc R U . . .
C16 C 0.57643(8) 0.0764(4) 0.4945(2) 0.0162(11) Uani 1 1 d . . . . .
C17 C 0.52106(8) 0.1122(4) 0.4056(2) 0.0213(12) Uani 1 1 d . . . . .
C18 C 0.50922(8) 0.0914(5) 0.4530(2) 0.0313(14) Uani 1 1 d . . . . .
H18A H 0.515555 0.031973 0.477880 0.047 Uiso 1 1 calc R U . . .
H18B H 0.509509 0.155611 0.477086 0.047 Uiso 1 1 calc R U . . .
H18C H 0.495039 0.073275 0.434475 0.047 Uiso 1 1 calc R U . . .
C19 C 0.51997(9) 0.0125(4) 0.3665(2) 0.0297(14) Uani 1 1 d . . . . .
H19A H 0.526520 -0.047703 0.390253 0.045 Uiso 1 1 calc R U . . .
H19B H 0.505649 -0.004877 0.349262 0.045 Uiso 1 1 calc R U . . .
H19C H 0.527053 0.026798 0.335176 0.045 Uiso 1 1 calc R U . . .
C110 C 0.51077(9) 0.2053(5) 0.3677(3) 0.0348(15) Uani 1 1 d . . . . .
H11J H 0.496495 0.187091 0.350281 0.052 Uiso 1 1 calc R U . . .
H11K H 0.511291 0.269237 0.392104 0.052 Uiso 1 1 calc R U . . .
H11L H 0.517925 0.219175 0.336496 0.052 Uiso 1 1 calc R U . . .
C21 C 0.59004(7) 0.4540(4) 0.5283(2) 0.0160(11) Uani 1 1 d . . . . .
C22 C 0.58479(8) 0.5334(4) 0.5650(2) 0.0175(11) Uani 1 1 d . . . . .
C23 C 0.56751(8) 0.5947(4) 0.5450(2) 0.0175(11) Uani 1 1 d . . . . .
H23J H 0.564270 0.648201 0.570118 0.021 Uiso 1 1 calc R U . . .
C24 C 0.55467(8) 0.5818(4) 0.4898(2) 0.0176(11) Uani 1 1 d . . . . .
C25 C 0.56019(8) 0.5039(4) 0.4540(2) 0.0190(12) Uani 1 1 d . . . . .
H25A H 0.551713 0.492955 0.416040 0.023 Uiso 1 1 calc R U . . .
C26 C 0.57768(8) 0.4411(4) 0.4717(2) 0.0172(11) Uani 1 1 d . . . . .
C27 C 0.53451(8) 0.6453(4) 0.4732(2) 0.0228(12) Uani 1 1 d . . . . .
C28 C 0.53886(8) 0.7661(4) 0.4795(2) 0.0242(12) Uani 1 1 d . . . . .
H28A H 0.546465 0.781666 0.519536 0.036 Uiso 1 1 calc R U . . .
H28B H 0.546970 0.787964 0.451710 0.036 Uiso 1 1 calc R U . . .
H28C H 0.525921 0.805348 0.471186 0.036 Uiso 1 1 calc R U . . .
C29 C 0.52275(9) 0.6235(5) 0.4108(3) 0.0365(15) Uani 1 1 d . . . . .
H29A H 0.519839 0.546937 0.405942 0.055 Uiso 1 1 calc R U . . .
H29B H 0.509877 0.663415 0.402810 0.055 Uiso 1 1 calc R U . . .
H29C H 0.530925 0.646032 0.383334 0.055 Uiso 1 1 calc R U . . .
C210 C 0.52089(8) 0.6152(5) 0.5155(3) 0.0342(15) Uani 1 1 d . . . . .
H21J H 0.528320 0.628940 0.555931 0.051 Uiso 1 1 calc R U . . .
H21K H 0.508402 0.658281 0.506422 0.051 Uiso 1 1 calc R U . . .
H21L H 0.517319 0.539365 0.510898 0.051 Uiso 1 1 calc R U . . .
C31 C 0.60125(7) 0.3706(4) 0.6861(2) 0.0166(11) Uani 1 1 d . . . . .
C32 C 0.59358(8) 0.2904(4) 0.7157(2) 0.0170(11) Uani 1 1 d . . . . .
C33 C 0.57470(8) 0.3051(4) 0.7293(2) 0.0181(11) Uani 1 1 d . . . . .
H33A H 0.569513 0.250491 0.749934 0.022 Uiso 1 1 calc R U . . .
C34 C 0.56313(8) 0.3975(4) 0.7134(2) 0.0173(11) Uani 1 1 d . . . . .
C35 C 0.57107(8) 0.4730(4) 0.6810(2) 0.0179(11) Uani 1 1 d . . . . .
H35A H 0.563303 0.535457 0.668297 0.021 Uiso 1 1 calc R U . . .
C36 C 0.58972(8) 0.4610(4) 0.6666(2) 0.0171(11) Uani 1 1 d . . . . .
C37 C 0.54325(8) 0.4186(4) 0.7324(2) 0.0215(12) Uani 1 1 d . . . . .
C38 C 0.52679(8) 0.4640(5) 0.6819(2) 0.0290(13) Uani 1 1 d . . . . .
H38A H 0.514253 0.476599 0.695399 0.044 Uiso 1 1 calc R U . . .
H38B H 0.531576 0.531418 0.668660 0.044 Uiso 1 1 calc R U . . .
H38C H 0.524020 0.412904 0.649364 0.044 Uiso 1 1 calc R U . . .
C39 C 0.53443(9) 0.3163(4) 0.7538(3) 0.0299(14) Uani 1 1 d . . . . .
H39A H 0.521739 0.333602 0.765553 0.045 Uiso 1 1 calc R U . . .
H39B H 0.531620 0.263609 0.722108 0.045 Uiso 1 1 calc R U . . .
H39C H 0.544345 0.286828 0.787478 0.045 Uiso 1 1 calc R U . . .
C310 C 0.54772(8) 0.4991(4) 0.7829(2) 0.0280(13) Uani 1 1 d . . . . .
H31A H 0.535139 0.513806 0.795852 0.042 Uiso 1 1 calc R U . . .
H31B H 0.558004 0.469550 0.815658 0.042 Uiso 1 1 calc R U . . .
H31C H 0.552859 0.565566 0.769578 0.042 Uiso 1 1 calc R U . . .
C41 C 0.59536(8) 0.0909(4) 0.6342(2) 0.0188(12) Uani 1 1 d . . . . .
C42 C 0.58559(8) 0.0059(4) 0.5993(2) 0.0184(11) Uani 1 1 d . . . . .
C43 C 0.57460(8) -0.0688(4) 0.6237(2) 0.0186(11) Uani 1 1 d . . . . .
H43A H 0.568042 -0.125626 0.599784 0.022 Uiso 1 1 calc R U . . .
C44 C 0.57282(8) -0.0636(4) 0.6820(2) 0.0186(11) Uani 1 1 d . . . . .
C45 C 0.58319(8) 0.0197(4) 0.7157(2) 0.0175(11) Uani 1 1 d . . . . .
H45A H 0.582603 0.024418 0.755743 0.021 Uiso 1 1 calc R U . . .
C46 C 0.59426(7) 0.0955(4) 0.6937(2) 0.0161(11) Uani 1 1 d . . . . .
C47 C 0.56049(9) -0.1423(4) 0.7101(2) 0.0255(13) Uani 1 1 d . . . . .
C48 C 0.54980(9) -0.2258(4) 0.6670(3) 0.0301(14) Uani 1 1 d . . . . .
H48A H 0.540657 -0.190564 0.633742 0.045 Uiso 1 1 calc R U . . .
H48B H 0.560001 -0.267733 0.652898 0.045 Uiso 1 1 calc R U . . .
H48C H 0.541846 -0.273222 0.686468 0.045 Uiso 1 1 calc R U . . .
C49 C 0.54401(11) -0.0808(5) 0.7315(3) 0.054(2) Uani 1 1 d . . . . .
H49A H 0.550425 -0.025898 0.759545 0.080 Uiso 1 1 calc R U . . .
H49B H 0.534733 -0.046762 0.698019 0.080 Uiso 1 1 calc R U . . .
H49C H 0.536288 -0.130110 0.750598 0.080 Uiso 1 1 calc R U . . .
C410 C 0.57463(12) -0.1983(6) 0.7615(3) 0.063(2) Uani 1 1 d . . . . .
H41A H 0.581611 -0.144904 0.789639 0.095 Uiso 1 1 calc R U . . .
H41B H 0.566609 -0.245738 0.780728 0.095 Uiso 1 1 calc R U . . .
H41C H 0.584764 -0.240249 0.747158 0.095 Uiso 1 1 calc R U . . .
N1 N 0.63504(6) 0.6706(3) 0.47696(18) 0.0201(10) Uani 1 1 d . . . . .
C111 C 0.63340(8) 0.6741(4) 0.5405(2) 0.0258(13) Uani 1 1 d . . . . .
H11A H 0.620058 0.643682 0.543052 0.031 Uiso 1 1 calc R U . . .
H11B H 0.644212 0.628175 0.564077 0.031 Uiso 1 1 calc R U . . .
C112 C 0.63533(9) 0.7848(4) 0.5671(2) 0.0312(14) Uani 1 1 d . . . . .
H11C H 0.649581 0.809758 0.571995 0.037 Uiso 1 1 calc R U . . .
H11D H 0.626383 0.834314 0.539742 0.037 Uiso 1 1 calc R U . . .
C113 C 0.62970(11) 0.7888(6) 0.6253(3) 0.0492(19) Uani 1 1 d . . . . .
H11E H 0.638268 0.737178 0.652201 0.059 Uiso 1 1 calc R U . . .
H11F H 0.615274 0.766695 0.620138 0.059 Uiso 1 1 calc R U . . .
C114 C 0.63246(10) 0.8992(6) 0.6530(3) 0.0488(19) Uani 1 1 d . . . . .
H11G H 0.628589 0.897372 0.690815 0.073 Uiso 1 1 calc R U . . .
H11H H 0.646788 0.920916 0.659083 0.073 Uiso 1 1 calc R U . . .
H11I H 0.623787 0.950443 0.627009 0.073 Uiso 1 1 calc R U . . .
C121 C 0.65493(8) 0.7199(4) 0.4701(2) 0.0248(13) Uani 1 1 d . . . . .
H12A H 0.655072 0.719125 0.427984 0.030 Uiso 1 1 calc R U . . .
H12B H 0.655172 0.795539 0.482502 0.030 Uiso 1 1 calc R U . . .
C122 C 0.67417(8) 0.6670(5) 0.5038(3) 0.0328(14) Uani 1 1 d . . . . .
H12C H 0.673753 0.589829 0.494484 0.039 Uiso 1 1 calc R U . . .
H12D H 0.675223 0.674964 0.546380 0.039 Uiso 1 1 calc R U . . .
C123 C 0.69283(9) 0.7182(5) 0.4875(3) 0.0358(15) Uani 1 1 d . . . . .
H12E H 0.691486 0.711106 0.444707 0.043 Uiso 1 1 calc R U . . .
H12F H 0.693070 0.795378 0.496825 0.043 Uiso 1 1 calc R U . . .
C124 C 0.71273(10) 0.6688(5) 0.5191(3) 0.0496(18) Uani 1 1 d . . . . .
H12G H 0.724064 0.704437 0.507123 0.074 Uiso 1 1 calc R U . . .
H12H H 0.714321 0.677033 0.561531 0.074 Uiso 1 1 calc R U . . .
H12I H 0.712736 0.592722 0.509389 0.074 Uiso 1 1 calc R U . . .
C131 C 0.63352(9) 0.5548(4) 0.4580(3) 0.0354(15) Uani 1 1 d . . . . .
H13A H 0.619409 0.529525 0.455613 0.043 Uiso 1 1 calc R U . . .
H13B H 0.642777 0.511754 0.488358 0.043 Uiso 1 1 calc R U . . .
C132 C 0.63894(11) 0.5350(5) 0.3986(3) 0.052(2) Uani 1 1 d . . . . .
H13C H 0.635505 0.600004 0.374278 0.063 Uiso 1 1 calc R U . . .
H13D H 0.653880 0.524269 0.405555 0.063 Uiso 1 1 calc R U . . .
C133 C 0.62847(11) 0.4414(6) 0.3643(3) 0.056(2) Uani 1 1 d . . . . .
H13E H 0.636398 0.418513 0.335722 0.068 Uiso 1 1 calc R U . . .
H13F H 0.628148 0.381153 0.391355 0.068 Uiso 1 1 calc R U . . .
C134 C 0.60800(12) 0.4666(7) 0.3335(4) 0.079(3) Uani 1 1 d . . . . .
H13G H 0.601716 0.403714 0.311786 0.118 Uiso 1 1 calc R U . . .
H13H H 0.600021 0.488011 0.361734 0.118 Uiso 1 1 calc R U . . .
H13I H 0.608268 0.525358 0.306121 0.118 Uiso 1 1 calc R U . . .
C141 C 0.61806(8) 0.7358(4) 0.4383(2) 0.0220(12) Uani 1 1 d . . . . .
H14A H 0.618571 0.723936 0.396931 0.026 Uiso 1 1 calc R U . . .
H14B H 0.620937 0.812299 0.447041 0.026 Uiso 1 1 calc R U . . .
C142 C 0.59642(8) 0.7125(4) 0.4443(2) 0.0222(12) Uani 1 1 d . . . . .
H14C H 0.594949 0.635126 0.450995 0.027 Uiso 1 1 calc R U . . .
H14D H 0.593783 0.751401 0.478573 0.027 Uiso 1 1 calc R U . . .
C143 C 0.58094(8) 0.7465(4) 0.3893(2) 0.0242(12) Uani 1 1 d . . . . .
H14E H 0.567203 0.723227 0.392735 0.029 Uiso 1 1 calc R U . . .
H14F H 0.584066 0.708792 0.355292 0.029 Uiso 1 1 calc R U . . .
C144 C 0.58031(9) 0.8659(4) 0.3771(2) 0.0315(14) Uani 1 1 d . . . . .
H14G H 0.569989 0.880838 0.341028 0.047 Uiso 1 1 calc R U . . .
H14H H 0.576823 0.904124 0.409898 0.047 Uiso 1 1 calc R U . . .
H14I H 0.593719 0.889662 0.372383 0.047 Uiso 1 1 calc R U . . .
N2 N 0.68518(7) 0.1841(3) 0.31184(19) 0.0256(11) Uani 1 1 d . . . . .
C211 C 0.67868(9) 0.3003(4) 0.3101(3) 0.0299(14) Uani 1 1 d . . . . .
H21A H 0.669722 0.315056 0.271023 0.036 Uiso 1 1 calc R U . . .
H21B H 0.670425 0.310980 0.339497 0.036 Uiso 1 1 calc R U . . .
C212 C 0.69576(9) 0.3810(4) 0.3214(3) 0.0298(14) Uani 1 1 d . . . . .
H21C H 0.703962 0.372953 0.291601 0.036 Uiso 1 1 calc R U . . .
H21D H 0.704822 0.367971 0.360441 0.036 Uiso 1 1 calc R U . . .
C213 C 0.68725(9) 0.4936(4) 0.3189(3) 0.0358(15) Uani 1 1 d . . . . .
H21E H 0.677952 0.499029 0.345933 0.043 Uiso 1 1 calc R U . . .
H21F H 0.679160 0.508253 0.278739 0.043 Uiso 1 1 calc R U . . .
C214 C 0.70413(11) 0.5784(5) 0.3357(3) 0.0498(19) Uani 1 1 d . . . . .
H21G H 0.697929 0.649548 0.333509 0.075 Uiso 1 1 calc R U . . .
H21H H 0.712008 0.565273 0.375785 0.075 Uiso 1 1 calc R U . . .
H21I H 0.713217 0.574498 0.308590 0.075 Uiso 1 1 calc R U . . .
C221 C 0.69724(9) 0.1572(4) 0.3739(2) 0.0306(14) Uani 1 1 d . . . . .
H22A H 0.709817 0.201057 0.382698 0.037 Uiso 1 1 calc R U . . .
H22B H 0.688959 0.178136 0.401928 0.037 Uiso 1 1 calc R U . . .
C222 C 0.70323(11) 0.0417(5) 0.3845(3) 0.0492(19) Uani 1 1 d . . . . .
H22C H 0.696962 0.015071 0.416042 0.059 Uiso 1 1 calc R U . . .
H22D H 0.696956 0.001489 0.348515 0.059 Uiso 1 1 calc R U . . .
C223 C 0.72383(14) 0.0157(7) 0.3996(4) 0.084(3) Uani 1 1 d . U . . .
H22E H 0.730415 0.062092 0.432834 0.101 Uiso 1 1 calc R U . . .
H22F H 0.729767 0.034863 0.366100 0.101 Uiso 1 1 calc R U . . .
C224 C 0.72993(14) -0.0986(7) 0.4166(4) 0.081(3) Uani 1 1 d . U . . .
H22G H 0.744853 -0.104624 0.426070 0.122 Uiso 1 1 calc R U . . .
H22H H 0.724767 -0.118787 0.450906 0.122 Uiso 1 1 calc R U . . .
H22I H 0.724116 -0.146156 0.383827 0.122 Uiso 1 1 calc R U . . .
C231 C 0.69845(9) 0.1614(5) 0.2692(3) 0.0320(14) Uani 1 1 d . . . . .
H23A H 0.711980 0.194477 0.284705 0.038 Uiso 1 1 calc R U . . .
H23B H 0.700554 0.083303 0.268129 0.038 Uiso 1 1 calc R U . . .
C232 C 0.69058(10) 0.1996(6) 0.2073(3) 0.0431(17) Uani 1 1 d . . . . .
H23C H 0.688896 0.278103 0.207255 0.052 Uiso 1 1 calc R U . . .
H23D H 0.677040 0.167334 0.190938 0.052 Uiso 1 1 calc R U . . .
C233 C 0.70526(11) 0.1695(6) 0.1690(3) 0.052(2) Uani 1 1 d . . . . .
H23E H 0.707358 0.091256 0.171062 0.063 Uiso 1 1 calc R U . . .
H23F H 0.698839 0.187910 0.127840 0.063 Uiso 1 1 calc R U . . .
C234 C 0.72572(12) 0.2234(6) 0.1860(3) 0.058(2) Uani 1 1 d . . . . .
H23G H 0.734223 0.200174 0.159519 0.087 Uiso 1 1 calc R U . . .
H23H H 0.723871 0.300947 0.183061 0.087 Uiso 1 1 calc R U . . .
H23I H 0.732403 0.204145 0.226348 0.087 Uiso 1 1 calc R U . . .
C241 C 0.66599(9) 0.1150(5) 0.2958(2) 0.0310(14) Uani 1 1 d . . . . .
H24A H 0.658714 0.133002 0.255195 0.037 Uiso 1 1 calc R U . . .
H24B H 0.670311 0.039436 0.295708 0.037 Uiso 1 1 calc R U . . .
C242 C 0.65101(9) 0.1242(5) 0.3346(3) 0.0378(15) Uani 1 1 d . . . . .
H24C H 0.642998 0.190807 0.325278 0.045 Uiso 1 1 calc R U . . .
H24D H 0.658526 0.127456 0.376187 0.045 Uiso 1 1 calc R U . . .
C243 C 0.63661(9) 0.0284(5) 0.3254(3) 0.0344(15) Uani 1 1 d . . . . .
H24E H 0.624588 0.045000 0.341432 0.041 Uiso 1 1 calc R U . . .
H24F H 0.631706 0.015089 0.282815 0.041 Uiso 1 1 calc R U . . .
C244 C 0.64691(10) -0.0716(5) 0.3547(3) 0.0493(19) Uani 1 1 d . . . . .
H24G H 0.637179 -0.130983 0.347735 0.074 Uiso 1 1 calc R U . . .
H24H H 0.658665 -0.089092 0.338368 0.074 Uiso 1 1 calc R U . . .
H24I H 0.651549 -0.059190 0.396968 0.074 Uiso 1 1 calc R U . . .
C1 C 0.55045(10) 0.2363(6) 0.5844(3) 0.055(2) Uani 1 1 d . . . . .
H1A H 0.561324 0.262538 0.617326 0.066 Uiso 1 1 calc R U . . .
H1B H 0.557049 0.194409 0.558005 0.066 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53381(5) 0.15204(15) 0.61215(8) 0.0871(8) Uani 1 1 d . . . . .
Cl2 Cl 0.53816(3) 0.34245(13) 0.54691(7) 0.0444(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
Gd1 O4 2.141(3) . ?
Gd1 O2 2.155(3) . ?
Gd1 O7 2.463(3) . ?
Gd1 O8 2.483(3) . ?
Gd1 O6 2.503(3) . ?
Gd1 O5 2.527(3) . ?
Gd1 O1 2.551(3) . ?
Gd1 O3 2.573(3) . ?
Mo1 N1N 1.758(5) . ?
Mo1 O12 1.981(4) . ?
Mo1 O15 1.998(4) . ?
Mo1 O13 1.999(4) . ?
Mo1 O14 2.012(4) . ?
Mo1 O1C 2.119(3) . ?
Mo2 O2T 1.692(3) . ?
Mo2 O5 1.734(3) . ?
Mo2 O25 1.912(4) . ?
Mo2 O23 1.934(4) . ?
Mo2 O12 2.283(4) . ?
Mo2 O1C 2.306(3) . ?
Mo3 O3T 1.706(4) . ?
Mo3 O6 1.747(3) . ?
Mo3 O23 1.901(3) . ?
Mo3 O34 1.911(3) . ?
Mo3 O13 2.278(4) . ?
Mo3 O1C 2.312(3) . ?
Mo4 O4T 1.693(3) . ?
Mo4 O7 1.740(3) . ?
Mo4 O45 1.906(4) . ?
Mo4 O34 1.915(4) . ?
Mo4 O14 2.239(3) . ?
Mo4 O1C 2.357(3) . ?
Mo5 O5T 1.707(4) . ?
Mo5 O8 1.734(3) . ?
Mo5 O25 1.918(3) . ?
Mo5 O45 1.921(3) . ?
Mo5 O15 2.255(4) . ?
Mo5 O1C 2.342(3) . ?
N1N O1N1 1.215(6) . ?
O12 C12M 1.388(7) . ?
O13 C13M 1.425(6) . ?
O14 C14M 1.393(7) . ?
O15 C15M 1.398(7) . ?
O1 C11 1.414(6) . ?
O1 C1L 1.427(6) . ?
O2 C21 1.339(6) . ?
O3 C31 1.408(6) . ?
O3 C3L 1.428(6) . ?
O4 C41 1.322(6) . ?
C12C C26 1.521(7) . ?
C12C C12 1.524(6) . ?
C23C C36 1.517(7) . ?
C23C C22 1.522(7) . ?
C34C C46 1.512(7) . ?
C34C C32 1.527(7) . ?
C41C C42 1.510(7) . ?
C41C C16 1.519(7) . ?
C11 C12 1.374(7) . ?
C11 C16 1.397(7) . ?
C12 C13 1.394(7) . ?
C13 C14 1.380(7) . ?
C14 C15 1.409(7) . ?
C14 C17 1.531(7) . ?
C15 C16 1.398(7) . ?
C17 C110 1.531(7) . ?
C17 C18 1.533(7) . ?
C17 C19 1.540(7) . ?
C21 C26 1.404(7) . ?
C21 C22 1.412(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.393(7) . ?
C24 C27 1.543(7) . ?
C25 C26 1.396(7) . ?
C27 C29 1.518(8) . ?
C27 C28 1.541(7) . ?
C27 C210 1.545(7) . ?
C31 C32 1.387(7) . ?
C31 C36 1.390(7) . ?
C32 C33 1.391(7) . ?
C33 C34 1.397(7) . ?
C34 C35 1.393(7) . ?
C34 C37 1.528(7) . ?
C35 C36 1.381(7) . ?
C37 C38 1.532(7) . ?
C37 C310 1.532(7) . ?
C37 C39 1.543(7) . ?
C41 C42 1.410(7) . ?
C41 C46 1.415(7) . ?
C42 C43 1.395(7) . ?
C43 C44 1.400(7) . ?
C44 C45 1.396(7) . ?
C44 C47 1.532(7) . ?
C45 C46 1.379(7) . ?
C47 C48 1.516(7) . ?
C47 C410 1.523(8) . ?
C47 C49 1.527(8) . ?
N1 C131 1.514(7) . ?
N1 C121 1.516(6) . ?
N1 C111 1.520(6) . ?
N1 C141 1.522(6) . ?
C111 C112 1.514(7) . ?
C112 C113 1.499(8) . ?
C113 C114 1.521(9) . ?
C121 C122 1.506(7) . ?
C122 C123 1.535(8) . ?
C123 C124 1.506(8) . ?
C131 C132 1.540(9) . ?
C132 C133 1.501(9) . ?
C133 C134 1.435(10) . ?
C141 C142 1.523(7) . ?
C142 C143 1.520(7) . ?
C143 C144 1.522(7) . ?
N2 C231 1.514(7) . ?
N2 C211 1.518(7) . ?
N2 C241 1.528(7) . ?
N2 C221 1.532(7) . ?
C211 C212 1.507(7) . ?
C212 C213 1.519(7) . ?
C213 C214 1.539(8) . ?
C221 C222 1.506(8) . ?
C222 C223 1.388(10) . ?
C223 C224 1.517(11) . ?
C231 C232 1.502(8) . ?
C232 C233 1.528(9) . ?
C233 C234 1.502(9) . ?
C241 C242 1.512(8) . ?
C242 C243 1.526(8) . ?
C243 C244 1.517(8) . ?
C1 Cl2 1.700(7) . ?
C1 Cl1 1.769(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O2 98.71(13) . . ?
O4 Gd1 O7 143.53(12) . . ?
O2 Gd1 O7 87.00(12) . . ?
O4 Gd1 O8 85.02(12) . . ?
O2 Gd1 O8 146.08(12) . . ?
O7 Gd1 O8 71.53(11) . . ?
O4 Gd1 O6 147.06(12) . . ?
O2 Gd1 O6 87.35(11) . . ?
O7 Gd1 O6 68.70(11) . . ?
O8 Gd1 O6 107.73(11) . . ?
O4 Gd1 O5 88.96(12) . . ?
O2 Gd1 O5 144.47(12) . . ?
O7 Gd1 O5 107.11(11) . . ?
O8 Gd1 O5 68.81(11) . . ?
O6 Gd1 O5 68.96(11) . . ?
O4 Gd1 O1 74.26(12) . . ?
O2 Gd1 O1 78.69(11) . . ?
O7 Gd1 O1 141.74(11) . . ?
O8 Gd1 O1 133.92(11) . . ?
O6 Gd1 O1 75.30(11) . . ?
O5 Gd1 O1 70.09(11) . . ?
O4 Gd1 O3 77.09(11) . . ?
O2 Gd1 O3 78.05(11) . . ?
O7 Gd1 O3 68.88(11) . . ?
O8 Gd1 O3 69.91(11) . . ?
O6 Gd1 O3 135.62(11) . . ?
O5 Gd1 O3 137.32(11) . . ?
O1 Gd1 O3 139.52(10) . . ?
N1N Mo1 O12 99.85(19) . . ?
N1N Mo1 O15 98.64(19) . . ?
O12 Mo1 O15 89.49(15) . . ?
N1N Mo1 O13 98.81(19) . . ?
O12 Mo1 O13 88.82(15) . . ?
O15 Mo1 O13 162.50(15) . . ?
N1N Mo1 O14 97.68(18) . . ?
O12 Mo1 O14 162.47(14) . . ?
O15 Mo1 O14 88.17(15) . . ?
O13 Mo1 O14 88.21(15) . . ?
N1N Mo1 O1C 178.77(19) . . ?
O12 Mo1 O1C 81.39(14) . . ?
O15 Mo1 O1C 81.29(14) . . ?
O13 Mo1 O1C 81.24(14) . . ?
O14 Mo1 O1C 81.08(13) . . ?
O2T Mo2 O5 107.23(17) . . ?
O2T Mo2 O25 102.62(17) . . ?
O5 Mo2 O25 96.20(16) . . ?
O2T Mo2 O23 101.43(17) . . ?
O5 Mo2 O23 95.91(15) . . ?
O25 Mo2 O23 148.43(15) . . ?
O2T Mo2 O12 90.07(15) . . ?
O5 Mo2 O12 162.70(14) . . ?
O25 Mo2 O12 79.63(14) . . ?
O23 Mo2 O12 80.18(14) . . ?
O2T Mo2 O1C 161.37(15) . . ?
O5 Mo2 O1C 91.37(14) . . ?
O25 Mo2 O1C 75.61(13) . . ?
O23 Mo2 O1C 75.05(13) . . ?
O12 Mo2 O1C 71.34(12) . . ?
O3T Mo3 O6 106.41(17) . . ?
O3T Mo3 O23 102.38(17) . . ?
O6 Mo3 O23 96.38(15) . . ?
O3T Mo3 O34 100.93(17) . . ?
O6 Mo3 O34 96.42(15) . . ?
O23 Mo3 O34 148.93(15) . . ?
O3T Mo3 O13 90.30(16) . . ?
O6 Mo3 O13 163.27(15) . . ?
O23 Mo3 O13 80.18(14) . . ?
O34 Mo3 O13 79.45(14) . . ?
O3T Mo3 O1C 161.82(15) . . ?
O6 Mo3 O1C 91.75(14) . . ?
O23 Mo3 O1C 75.50(13) . . ?
O34 Mo3 O1C 75.92(13) . . ?
O13 Mo3 O1C 71.53(13) . . ?
O4T Mo4 O7 106.47(17) . . ?
O4T Mo4 O45 103.11(17) . . ?
O7 Mo4 O45 95.73(15) . . ?
O4T Mo4 O34 102.83(16) . . ?
O7 Mo4 O34 94.90(16) . . ?
O45 Mo4 O34 147.80(15) . . ?
O4T Mo4 O14 91.42(16) . . ?
O7 Mo4 O14 162.07(14) . . ?
O45 Mo4 O14 80.84(14) . . ?
O34 Mo4 O14 79.76(14) . . ?
O4T Mo4 O1C 162.90(15) . . ?
O7 Mo4 O1C 90.62(14) . . ?
O45 Mo4 O1C 74.85(13) . . ?
O34 Mo4 O1C 74.72(13) . . ?
O14 Mo4 O1C 71.48(12) . . ?
O5T Mo5 O8 106.77(17) . . ?
O5T Mo5 O25 102.05(17) . . ?
O8 Mo5 O25 96.28(15) . . ?
O5T Mo5 O45 103.41(17) . . ?
O8 Mo5 O45 95.07(15) . . ?
O25 Mo5 O45 147.71(15) . . ?
O5T Mo5 O15 90.41(16) . . ?
O8 Mo5 O15 162.82(15) . . ?
O25 Mo5 O15 80.01(14) . . ?
O45 Mo5 O15 80.28(14) . . ?
O5T Mo5 O1C 161.78(15) . . ?
O8 Mo5 O1C 91.44(14) . . ?
O25 Mo5 O1C 74.62(13) . . ?
O45 Mo5 O1C 74.97(13) . . ?
O15 Mo5 O1C 71.39(13) . . ?
Mo1 O1C Mo2 100.99(13) . . ?
Mo1 O1C Mo3 101.08(14) . . ?
Mo2 O1C Mo3 88.70(12) . . ?
Mo1 O1C Mo5 100.20(14) . . ?
Mo2 O1C Mo5 88.10(11) . . ?
Mo3 O1C Mo5 158.70(16) . . ?
Mo1 O1C Mo4 99.93(13) . . ?
Mo2 O1C Mo4 159.07(16) . . ?
Mo3 O1C Mo4 87.59(11) . . ?
Mo5 O1C Mo4 87.92(12) . . ?
O1N1 N1N Mo1 178.5(5) . . ?
C12M O12 Mo1 126.7(4) . . ?
C12M O12 Mo2 125.4(4) . . ?
Mo1 O12 Mo2 106.28(15) . . ?
C13M O13 Mo1 124.6(4) . . ?
C13M O13 Mo3 121.7(3) . . ?
Mo1 O13 Mo3 106.15(15) . . ?
C14M O14 Mo1 127.8(4) . . ?
C14M O14 Mo4 121.4(4) . . ?
Mo1 O14 Mo4 107.50(15) . . ?
C15M O15 Mo1 129.7(4) . . ?
C15M O15 Mo5 123.1(4) . . ?
Mo1 O15 Mo5 107.12(16) . . ?
Mo2 O5 Gd1 135.14(17) . . ?
Mo3 O6 Gd1 134.71(18) . . ?
Mo4 O7 Gd1 136.59(17) . . ?
Mo5 O8 Gd1 135.61(18) . . ?
Mo3 O23 Mo2 114.61(17) . . ?
Mo2 O25 Mo5 115.10(17) . . ?
Mo3 O34 Mo4 115.28(17) . . ?
Mo4 O45 Mo5 116.96(17) . . ?
C11 O1 C1L 111.1(4) . . ?
C11 O1 Gd1 123.4(3) . . ?
C1L O1 Gd1 125.5(3) . . ?
C21 O2 Gd1 164.5(3) . . ?
C31 O3 C3L 111.4(4) . . ?
C31 O3 Gd1 121.0(3) . . ?
C3L O3 Gd1 127.4(3) . . ?
C41 O4 Gd1 170.3(3) . . ?
C26 C12C C12 111.0(4) . . ?
C36 C23C C22 110.5(4) . . ?
C46 C34C C32 110.6(4) . . ?
C42 C41C C16 114.7(4) . . ?
C12 C11 C16 121.9(5) . . ?
C12 C11 O1 119.0(4) . . ?
C16 C11 O1 119.0(4) . . ?
C11 C12 C13 118.5(5) . . ?
C11 C12 C12C 123.2(5) . . ?
C13 C12 C12C 118.3(4) . . ?
C14 C13 C12 122.8(5) . . ?
C13 C14 C15 116.4(5) . . ?
C13 C14 C17 123.3(5) . . ?
C15 C14 C17 120.3(4) . . ?
C16 C15 C14 122.7(5) . . ?
C11 C16 C15 117.1(5) . . ?
C11 C16 C41C 123.3(5) . . ?
C15 C16 C41C 119.6(4) . . ?
C110 C17 C14 111.4(4) . . ?
C110 C17 C18 108.0(4) . . ?
C14 C17 C18 110.2(4) . . ?
C110 C17 C19 108.6(5) . . ?
C14 C17 C19 109.2(4) . . ?
C18 C17 C19 109.4(4) . . ?
O2 C21 C26 120.6(4) . . ?
O2 C21 C22 120.7(4) . . ?
C26 C21 C22 118.7(4) . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 C23C 120.5(4) . . ?
C21 C22 C23C 119.7(4) . . ?
C22 C23 C24 123.0(5) . . ?
C23 C24 C25 116.6(5) . . ?
C23 C24 C27 119.8(4) . . ?
C25 C24 C27 123.4(5) . . ?
C24 C25 C26 122.7(5) . . ?
C25 C26 C21 119.4(5) . . ?
C25 C26 C12C 121.1(5) . . ?
C21 C26 C12C 119.4(4) . . ?
C29 C27 C28 108.3(4) . . ?
C29 C27 C24 112.6(4) . . ?
C28 C27 C24 110.2(4) . . ?
C29 C27 C210 108.6(5) . . ?
C28 C27 C210 107.8(4) . . ?
C24 C27 C210 109.2(4) . . ?
C32 C31 C36 120.7(5) . . ?
C32 C31 O3 119.4(4) . . ?
C36 C31 O3 119.9(4) . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 C34C 121.4(5) . . ?
C33 C32 C34C 119.6(4) . . ?
C32 C33 C34 122.1(5) . . ?
C35 C34 C33 116.6(5) . . ?
C35 C34 C37 120.9(4) . . ?
C33 C34 C37 122.5(4) . . ?
C36 C35 C34 123.0(5) . . ?
C35 C36 C31 118.5(4) . . ?
C35 C36 C23C 120.3(4) . . ?
C31 C36 C23C 121.1(4) . . ?
C34 C37 C38 111.3(4) . . ?
C34 C37 C310 108.1(4) . . ?
C38 C37 C310 109.3(4) . . ?
C34 C37 C39 112.4(4) . . ?
C38 C37 C39 107.2(4) . . ?
C310 C37 C39 108.5(4) . . ?
O4 C41 C42 120.5(5) . . ?
O4 C41 C46 120.8(4) . . ?
C42 C41 C46 118.6(4) . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 C41C 121.6(5) . . ?
C41 C42 C41C 119.0(4) . . ?
C42 C43 C44 122.8(5) . . ?
C45 C44 C43 116.3(4) . . ?
C45 C44 C47 119.1(4) . . ?
C43 C44 C47 124.6(5) . . ?
C46 C45 C44 123.1(5) . . ?
C45 C46 C41 119.8(4) . . ?
C45 C46 C34C 121.3(4) . . ?
C41 C46 C34C 118.9(4) . . ?
C48 C47 C410 108.8(5) . . ?
C48 C47 C49 107.4(5) . . ?
C410 C47 C49 110.0(6) . . ?
C48 C47 C44 112.2(4) . . ?
C410 C47 C44 109.6(5) . . ?
C49 C47 C44 108.9(5) . . ?
C131 N1 C121 111.2(4) . . ?
C131 N1 C111 107.4(4) . . ?
C121 N1 C111 111.0(4) . . ?
C131 N1 C141 110.4(4) . . ?
C121 N1 C141 106.2(4) . . ?
C111 N1 C141 110.7(4) . . ?
C112 C111 N1 114.3(4) . . ?
C113 C112 C111 113.0(5) . . ?
C112 C113 C114 112.8(6) . . ?
C122 C121 N1 116.0(4) . . ?
C121 C122 C123 109.8(5) . . ?
C124 C123 C122 113.0(5) . . ?
N1 C131 C132 113.9(5) . . ?
C133 C132 C131 115.5(6) . . ?
C134 C133 C132 112.0(7) . . ?
N1 C141 C142 116.4(4) . . ?
C143 C142 C141 110.5(4) . . ?
C142 C143 C144 114.8(5) . . ?
C231 N2 C211 111.8(4) . . ?
C231 N2 C241 108.9(4) . . ?
C211 N2 C241 108.4(4) . . ?
C231 N2 C221 108.8(4) . . ?
C211 N2 C221 108.9(4) . . ?
C241 N2 C221 110.0(4) . . ?
C212 C211 N2 115.8(5) . . ?
C211 C212 C213 110.5(5) . . ?
C212 C213 C214 112.4(5) . . ?
C222 C221 N2 115.5(5) . . ?
C223 C222 C221 118.7(7) . . ?
C222 C223 C224 118.8(8) . . ?
C232 C231 N2 116.6(5) . . ?
C231 C232 C233 110.9(6) . . ?
C234 C233 C232 114.3(6) . . ?
C242 C241 N2 116.8(5) . . ?
C241 C242 C243 110.1(5) . . ?
C244 C243 C242 112.1(5) . . ?
Cl2 C1 Cl1 112.5(4) . . ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_dy_a
_database_code_depnum_ccdc_archive 'CCDC 2143149'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;Institute of Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_dy_a                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         35 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        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H144 Cl2 Dy Mo5 N3 O22'
_chemical_formula_weight         2249.10

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'
Dy Dy -0.1892 4.4098 '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                   67.0340(6)
_cell_length_b                   12.53920(10)
_cell_length_c                   23.4462(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.1740(10)
_cell_angle_gamma                90
_cell_volume                     19189.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45858
_cell_measurement_theta_min      3.4440
_cell_measurement_theta_max      28.5220

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             9192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.525
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4623
_diffrn_reflns_number            172457
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0764
_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       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16905
_reflns_number_gt                14508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0237P)²+175.4798P] 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         16905
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.62703(2) 0.26606(2) 0.58464(2) 0.01532(6) Uani 1 1 d . . . . .
Mo1 Mo 0.71370(2) 0.22641(3) 0.61290(2) 0.02382(10) Uani 1 1 d . . . . .
Mo2 Mo 0.67902(2) 0.41589(3) 0.63285(2) 0.01843(9) Uani 1 1 d . . . . .
Mo3 Mo 0.67778(2) 0.18259(3) 0.69328(2) 0.01978(9) Uani 1 1 d . . . . .
Mo4 Mo 0.67119(2) 0.07161(3) 0.56610(2) 0.02029(9) Uani 1 1 d . . . . .
Mo5 Mo 0.67224(2) 0.30250(3) 0.50626(2) 0.01892(9) Uani 1 1 d . . . . .
O1C O 0.68153(4) 0.2389(2) 0.60138(13) 0.0186(7) Uani 1 1 d . . . . .
N1N N 0.74063(6) 0.2187(3) 0.62366(18) 0.0283(9) Uani 1 1 d . . . . .
O1N O 0.75899(5) 0.2142(3) 0.63159(17) 0.0417(10) Uani 1 1 d . . . . .
O12 O 0.71212(5) 0.3782(3) 0.63988(14) 0.0236(7) Uani 1 1 d . . . . .
O13 O 0.71128(5) 0.1784(3) 0.69225(14) 0.0257(7) Uani 1 1 d . . . . .
O14 O 0.70605(5) 0.0805(2) 0.58201(14) 0.0258(7) Uani 1 1 d . . . . .
O15 O 0.70682(5) 0.2803(3) 0.53030(14) 0.0257(7) Uani 1 1 d . . . . .
C12M C 0.72777(9) 0.4365(5) 0.6758(3) 0.0552(19) Uani 1 1 d . . . . .
H12A H 0.722779 0.508128 0.681879 0.083 Uiso 1 1 calc R U . . .
H12B H 0.732121 0.400390 0.713704 0.083 Uiso 1 1 calc R U . . .
H12C H 0.739415 0.441956 0.657200 0.083 Uiso 1 1 calc R U . . .
C13M C 0.72668(9) 0.1490(7) 0.7404(3) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.720525 0.129326 0.773077 0.099 Uiso 1 1 calc R U . . .
H13B H 0.734246 0.087929 0.729963 0.099 Uiso 1 1 calc R U . . .
H13C H 0.736085 0.209008 0.752127 0.099 Uiso 1 1 calc R U . . .
C14M C 0.71830(10) 0.0097(5) 0.5615(4) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.710622 -0.055999 0.549068 0.103 Uiso 1 1 calc R U . . .
H14B H 0.722690 0.041160 0.528119 0.103 Uiso 1 1 calc R U . . .
H14C H 0.730355 -0.006700 0.592681 0.103 Uiso 1 1 calc R U . . .
C15M C 0.72007(8) 0.3456(5) 0.5056(2) 0.0380(13) Uani 1 1 d . . . . .
H15A H 0.713488 0.361936 0.464788 0.057 Uiso 1 1 calc R U . . .
H15B H 0.722885 0.412057 0.527973 0.057 Uiso 1 1 calc R U . . .
H15C H 0.732965 0.307656 0.507083 0.057 Uiso 1 1 calc R U . . .
O2T O 0.68469(5) 0.5419(3) 0.65863(15) 0.0286(8) Uani 1 1 d . . . . .
O3T O 0.68307(5) 0.1363(3) 0.76352(14) 0.0303(8) Uani 1 1 d . . . . .
O4T O 0.67176(5) -0.0560(3) 0.54147(15) 0.0290(8) Uani 1 1 d . . . . .
O5T O 0.67343(5) 0.3471(3) 0.43865(14) 0.0272(8) Uani 1 1 d . . . . .
O23 O 0.68404(5) 0.3319(2) 0.70255(13) 0.0221(7) Uani 1 1 d . . . . .
O25 O 0.68031(5) 0.4274(2) 0.55216(13) 0.0223(7) Uani 1 1 d . . . . .
O34 O 0.67863(5) 0.0541(2) 0.64926(14) 0.0216(7) Uani 1 1 d . . . . .
O45 O 0.67381(5) 0.1517(2) 0.49782(13) 0.0213(7) Uani 1 1 d . . . . .
O5 O 0.65243(5) 0.4046(2) 0.61773(12) 0.0184(6) Uani 1 1 d . . . . .
O6 O 0.65148(5) 0.2004(2) 0.67222(12) 0.0192(7) Uani 1 1 d . . . . .
O7 O 0.64571(5) 0.1039(2) 0.56186(13) 0.0208(7) Uani 1 1 d . . . . .
O8 O 0.64650(5) 0.3069(2) 0.50937(12) 0.0190(7) Uani 1 1 d . . . . .
O1 O 0.62108(4) 0.3595(2) 0.67647(12) 0.0164(6) Uani 1 1 d . . . . .
O2 O 0.60585(4) 0.1638(2) 0.61192(12) 0.0180(6) Uani 1 1 d . . . . .
O3 O 0.60709(4) 0.1775(2) 0.49192(12) 0.0168(6) Uani 1 1 d . . . . .
O4 O 0.60656(4) 0.3913(2) 0.54749(12) 0.0173(6) Uani 1 1 d . . . . .
C1L C 0.63617(7) 0.3996(4) 0.72517(18) 0.0209(10) Uani 1 1 d . . . . .
H1MA H 0.649832 0.391342 0.717310 0.031 Uiso 1 1 calc R U . . .
H1MB H 0.633547 0.475281 0.730952 0.031 Uiso 1 1 calc R U . . .
H1MC H 0.635455 0.359626 0.760563 0.031 Uiso 1 1 calc R U . . .
C3L C 0.61563(7) 0.1351(3) 0.44589(19) 0.0192(9) Uani 1 1 d . . . . .
H3MA H 0.630579 0.142256 0.456604 0.029 Uiso 1 1 calc R U . . .
H3MB H 0.611969 0.059575 0.440041 0.029 Uiso 1 1 calc R U . . .
H3MC H 0.610183 0.174465 0.409574 0.029 Uiso 1 1 calc R U . . .
C12C C 0.60510(7) 0.1857(3) 0.73157(18) 0.0183(9) Uani 1 1 d . . . . .
H12G H 0.619253 0.193478 0.726187 0.022 Uiso 1 1 calc R U . . .
H12H H 0.605889 0.168508 0.773238 0.022 Uiso 1 1 calc R U . . .
C23C C 0.58838(7) -0.0046(3) 0.53676(17) 0.0159(9) Uani 1 1 d . . . . .
H23D H 0.603120 0.002525 0.537123 0.019 Uiso 1 1 calc R U . . .
H23E H 0.584008 -0.076979 0.522183 0.019 Uiso 1 1 calc R U . . .
C34C C 0.58299(7) 0.3545(3) 0.43244(18) 0.0166(9) Uani 1 1 d . . . . .
H34A H 0.577464 0.374482 0.390996 0.020 Uiso 1 1 calc R U . . .
H34B H 0.598061 0.348108 0.438788 0.020 Uiso 1 1 calc R U . . .
C41C C 0.59711(7) 0.5428(3) 0.62819(17) 0.0177(9) Uani 1 1 d . . . . .
H41D H 0.595408 0.615470 0.642936 0.021 Uiso 1 1 calc R U . . .
H41E H 0.611840 0.531581 0.629770 0.021 Uiso 1 1 calc R U . . .
C11 C 0.60132(6) 0.3701(3) 0.68626(17) 0.0157(9) Uani 1 1 d . . . . .
C12 C 0.59364(7) 0.2898(3) 0.71615(17) 0.0163(9) Uani 1 1 d . . . . .
C13 C 0.57461(7) 0.3053(3) 0.72919(18) 0.0182(9) Uani 1 1 d . . . . .
H10G H 0.569274 0.250735 0.749572 0.022 Uiso 1 1 calc R U . . .
C14 C 0.56309(7) 0.3971(3) 0.71370(18) 0.0175(9) Uani 1 1 d . . . . .
C15 C 0.57101(7) 0.4729(4) 0.68117(18) 0.0183(9) Uani 1 1 d . . . . .
H10H H 0.563179 0.535153 0.668475 0.022 Uiso 1 1 calc R U . . .
C16 C 0.58981(7) 0.4612(3) 0.66662(17) 0.0157(9) Uani 1 1 d . . . . .
C17 C 0.54300(7) 0.4172(4) 0.73250(19) 0.0215(10) Uani 1 1 d . . . . .
C18 C 0.54747(7) 0.4990(4) 0.7828(2) 0.0260(11) Uani 1 1 d . . . . .
H10A H 0.534860 0.513662 0.795842 0.039 Uiso 1 1 calc R U . . .
H10B H 0.557847 0.470128 0.815503 0.039 Uiso 1 1 calc R U . . .
H10C H 0.552549 0.565220 0.768982 0.039 Uiso 1 1 calc R U . . .
C19 C 0.53422(8) 0.3162(4) 0.7543(2) 0.0293(11) Uani 1 1 d . . . . .
H10D H 0.521417 0.333654 0.765679 0.044 Uiso 1 1 calc R U . . .
H10E H 0.531511 0.262899 0.722887 0.044 Uiso 1 1 calc R U . . .
H10F H 0.544109 0.287510 0.788154 0.044 Uiso 1 1 calc R U . . .
C110 C 0.52662(7) 0.4644(4) 0.6820(2) 0.0285(11) Uani 1 1 d . . . . .
H11A H 0.513955 0.476414 0.695279 0.043 Uiso 1 1 calc R U . . .
H11B H 0.531517 0.532237 0.669609 0.043 Uiso 1 1 calc R U . . .
H11C H 0.523937 0.414465 0.648972 0.043 Uiso 1 1 calc R U . . .
C21 C 0.59546(6) 0.0913(3) 0.63402(18) 0.0159(9) Uani 1 1 d . . . . .
C22 C 0.58570(6) 0.0058(3) 0.59939(18) 0.0173(9) Uani 1 1 d . . . . .
C23 C 0.57473(7) -0.0684(3) 0.62379(18) 0.0172(9) Uani 1 1 d . . . . .
H20G H 0.568047 -0.124816 0.599835 0.021 Uiso 1 1 calc R U . . .
C24 C 0.57310(7) -0.0636(3) 0.68197(19) 0.0181(9) Uani 1 1 d . . . . .
C25 C 0.58339(7) 0.0198(3) 0.71575(18) 0.0163(9) Uani 1 1 d . . . . .
H20H H 0.582752 0.024468 0.755735 0.020 Uiso 1 1 calc R U . . .
C26 C 0.59450(7) 0.0960(3) 0.69348(18) 0.0162(9) Uani 1 1 d . . . . .
C27 C 0.56075(7) -0.1425(4) 0.71007(19) 0.0238(10) Uani 1 1 d . . . . .
C28 C 0.55008(8) -0.2267(4) 0.6672(2) 0.0276(11) Uani 1 1 d . . . . .
H20A H 0.560321 -0.266979 0.652177 0.041 Uiso 1 1 calc R U . . .
H20B H 0.542479 -0.275303 0.687154 0.041 Uiso 1 1 calc R U . . .
H20C H 0.540562 -0.191954 0.634491 0.041 Uiso 1 1 calc R U . . .
C29 C 0.54421(10) -0.0818(5) 0.7322(3) 0.0484(17) Uani 1 1 d . . . . .
H20D H 0.550647 -0.026775 0.760046 0.073 Uiso 1 1 calc R U . . .
H20E H 0.534740 -0.048226 0.699023 0.073 Uiso 1 1 calc R U . . .
H20F H 0.536657 -0.131575 0.751686 0.073 Uiso 1 1 calc R U . . .
C210 C 0.57505(10) -0.1990(5) 0.7613(3) 0.058(2) Uani 1 1 d . . . . .
H21A H 0.582074 -0.145840 0.789495 0.086 Uiso 1 1 calc R U . . .
H21B H 0.567031 -0.246607 0.780595 0.086 Uiso 1 1 calc R U . . .
H21C H 0.585198 -0.240701 0.746704 0.086 Uiso 1 1 calc R U . . .
C31 C 0.58553(7) 0.1685(3) 0.47795(17) 0.0172(9) Uani 1 1 d . . . . .
C32 C 0.57408(7) 0.2479(3) 0.44464(17) 0.0141(9) Uani 1 1 d . . . . .
C33 C 0.55319(7) 0.2296(3) 0.42277(17) 0.0158(9) Uani 1 1 d . . . . .
H30H H 0.545246 0.283120 0.399352 0.019 Uiso 1 1 calc R U . . .
C34 C 0.54354(7) 0.1366(3) 0.43379(18) 0.0171(9) Uani 1 1 d . . . . .
C35 C 0.55559(7) 0.0626(3) 0.47185(18) 0.0169(9) Uani 1 1 d . . . . .
H30G H 0.549190 0.000473 0.482531 0.020 Uiso 1 1 calc R U . . .
C36 C 0.57647(7) 0.0768(3) 0.49448(17) 0.0154(9) Uani 1 1 d . . . . .
C37 C 0.52108(7) 0.1123(4) 0.40571(19) 0.0212(10) Uani 1 1 d . . . . .
C38 C 0.50919(7) 0.0916(4) 0.4534(2) 0.0296(11) Uani 1 1 d . . . . .
H30A H 0.494834 0.076113 0.434942 0.044 Uiso 1 1 calc R U . . .
H30B H 0.515221 0.030490 0.477256 0.044 Uiso 1 1 calc R U . . .
H30C H 0.509917 0.154811 0.478302 0.044 Uiso 1 1 calc R U . . .
C39 C 0.51990(8) 0.0121(4) 0.3669(2) 0.0298(11) Uani 1 1 d . . . . .
H30D H 0.505534 -0.003735 0.348857 0.045 Uiso 1 1 calc R U . . .
H30E H 0.527396 0.024862 0.336253 0.045 Uiso 1 1 calc R U . . .
H30F H 0.526019 -0.048539 0.391061 0.045 Uiso 1 1 calc R U . . .
C310 C 0.51075(8) 0.2048(4) 0.3673(2) 0.0320(12) Uani 1 1 d . . . . .
H31A H 0.496430 0.186448 0.350096 0.048 Uiso 1 1 calc R U . . .
H31B H 0.511278 0.269166 0.391287 0.048 Uiso 1 1 calc R U . . .
H31C H 0.517935 0.217832 0.335945 0.048 Uiso 1 1 calc R U . . .
C41 C 0.59026(7) 0.4529(3) 0.52854(18) 0.0169(9) Uani 1 1 d . . . . .
C42 C 0.58497(6) 0.5330(3) 0.56549(18) 0.0153(9) Uani 1 1 d . . . . .
C43 C 0.56773(7) 0.5944(3) 0.54531(18) 0.0181(9) Uani 1 1 d . . . . .
H40G H 0.564518 0.648139 0.570328 0.022 Uiso 1 1 calc R U . . .
C44 C 0.55471(7) 0.5815(3) 0.48987(19) 0.0170(9) Uani 1 1 d . . . . .
C45 C 0.56043(7) 0.5037(3) 0.45429(18) 0.0170(9) Uani 1 1 d . . . . .
H40H H 0.552031 0.492849 0.416233 0.020 Uiso 1 1 calc R U . . .
C46 C 0.57786(6) 0.4414(3) 0.47201(18) 0.0152(9) Uani 1 1 d . . . . .
C47 C 0.53465(7) 0.6456(4) 0.47366(19) 0.0215(10) Uani 1 1 d . . . . .
C48 C 0.53890(7) 0.7655(4) 0.4796(2) 0.0241(10) Uani 1 1 d . . . . .
H40A H 0.546532 0.781446 0.519557 0.036 Uiso 1 1 calc R U . . .
H40B H 0.546991 0.787348 0.451685 0.036 Uiso 1 1 calc R U . . .
H40C H 0.525882 0.804470 0.471422 0.036 Uiso 1 1 calc R U . . .
C49 C 0.52279(8) 0.6237(4) 0.4112(2) 0.0347(13) Uani 1 1 d . . . . .
H40D H 0.519898 0.547243 0.406358 0.052 Uiso 1 1 calc R U . . .
H40E H 0.509868 0.663512 0.403382 0.052 Uiso 1 1 calc R U . . .
H40F H 0.530978 0.646389 0.383645 0.052 Uiso 1 1 calc R U . . .
C410 C 0.52114(8) 0.6151(4) 0.5160(2) 0.0320(12) Uani 1 1 d . . . . .
H41A H 0.528619 0.628873 0.556369 0.048 Uiso 1 1 calc R U . . .
H41B H 0.508570 0.657844 0.507197 0.048 Uiso 1 1 calc R U . . .
H41C H 0.517626 0.539281 0.511437 0.048 Uiso 1 1 calc R U . . .
N1 N 0.63507(6) 0.6704(3) 0.47690(15) 0.0192(8) Uani 1 1 d . . . . .
C111 C 0.63369(8) 0.5548(4) 0.4577(2) 0.0309(12) Uani 1 1 d . . . . .
H11K H 0.619552 0.529173 0.455416 0.037 Uiso 1 1 calc R U . . .
H11L H 0.642990 0.511981 0.488045 0.037 Uiso 1 1 calc R U . . .
C112 C 0.63912(10) 0.5347(5) 0.3987(3) 0.0482(16) Uani 1 1 d . . . . .
H11I H 0.635979 0.600112 0.374742 0.058 Uiso 1 1 calc R U . . .
H11J H 0.654077 0.522565 0.405846 0.058 Uiso 1 1 calc R U . . .
C113 C 0.62845(9) 0.4428(5) 0.3637(3) 0.0464(15) Uani 1 1 d . . . . .
H11G H 0.636411 0.420614 0.334988 0.056 Uiso 1 1 calc R U . . .
H11H H 0.628116 0.381862 0.390339 0.056 Uiso 1 1 calc R U . . .
C114 C 0.60774(10) 0.4678(6) 0.3329(3) 0.065(2) Uani 1 1 d . . . . .
H11D H 0.601543 0.405016 0.310832 0.098 Uiso 1 1 calc R U . . .
H11E H 0.599667 0.488185 0.361118 0.098 Uiso 1 1 calc R U . . .
H11F H 0.607966 0.526958 0.305738 0.098 Uiso 1 1 calc R U . . .
C121 C 0.65511(7) 0.7200(4) 0.4704(2) 0.0222(10) Uani 1 1 d . . . . .
H12M H 0.655375 0.719343 0.428341 0.027 Uiso 1 1 calc R U . . .
H12N H 0.655289 0.795539 0.482792 0.027 Uiso 1 1 calc R U . . .
C122 C 0.67446(8) 0.6670(4) 0.5044(2) 0.0294(11) Uani 1 1 d . . . . .
H12K H 0.674106 0.589880 0.495236 0.035 Uiso 1 1 calc R U . . .
H12L H 0.675464 0.675203 0.546977 0.035 Uiso 1 1 calc R U . . .
C123 C 0.69299(8) 0.7185(4) 0.4880(2) 0.0313(12) Uani 1 1 d . . . . .
H12I H 0.691677 0.710713 0.445258 0.038 Uiso 1 1 calc R U . . .
H12J H 0.693055 0.795637 0.496903 0.038 Uiso 1 1 calc R U . . .
C124 C 0.71319(8) 0.6703(5) 0.5199(3) 0.0450(15) Uani 1 1 d . . . . .
H12D H 0.724473 0.706466 0.507603 0.068 Uiso 1 1 calc R U . . .
H12E H 0.714764 0.679217 0.562234 0.068 Uiso 1 1 calc R U . . .
H12F H 0.713385 0.594238 0.510555 0.068 Uiso 1 1 calc R U . . .
C131 C 0.63337(7) 0.6741(4) 0.54060(19) 0.0241(10) Uani 1 1 d . . . . .
H13K H 0.619954 0.643914 0.543155 0.029 Uiso 1 1 calc R U . . .
H13L H 0.644168 0.627933 0.564104 0.029 Uiso 1 1 calc R U . . .
C132 C 0.63537(8) 0.7848(4) 0.5674(2) 0.0303(12) Uani 1 1 d . . . . .
H13I H 0.649693 0.809545 0.572485 0.036 Uiso 1 1 calc R U . . .
H13J H 0.626453 0.834667 0.540230 0.036 Uiso 1 1 calc R U . . .
C133 C 0.62960(9) 0.7877(5) 0.6256(2) 0.0440(15) Uani 1 1 d . . . . .
H13G H 0.638159 0.736138 0.652500 0.053 Uiso 1 1 calc R U . . .
H13H H 0.615096 0.765940 0.620425 0.053 Uiso 1 1 calc R U . . .
C134 C 0.63249(9) 0.8987(5) 0.6526(2) 0.0457(16) Uani 1 1 d . . . . .
H13D H 0.628608 0.897995 0.690470 0.069 Uiso 1 1 calc R U . . .
H13E H 0.646888 0.919872 0.658423 0.069 Uiso 1 1 calc R U . . .
H13F H 0.623844 0.949649 0.626376 0.069 Uiso 1 1 calc R U . . .
C141 C 0.61822(7) 0.7356(4) 0.43838(19) 0.0204(10) Uani 1 1 d . . . . .
H14K H 0.618754 0.723415 0.397026 0.025 Uiso 1 1 calc R U . . .
H14L H 0.621188 0.811997 0.446983 0.025 Uiso 1 1 calc R U . . .
C142 C 0.59642(7) 0.7129(4) 0.44456(19) 0.0213(10) Uani 1 1 d . . . . .
H14I H 0.594870 0.635742 0.451406 0.026 Uiso 1 1 calc R U . . .
H14J H 0.593775 0.752238 0.478693 0.026 Uiso 1 1 calc R U . . .
C143 C 0.58094(7) 0.7469(4) 0.38926(19) 0.0222(10) Uani 1 1 d . . . . .
H14G H 0.584107 0.708987 0.355364 0.027 Uiso 1 1 calc R U . . .
H14H H 0.567116 0.724227 0.392651 0.027 Uiso 1 1 calc R U . . .
C144 C 0.58049(8) 0.8658(4) 0.3770(2) 0.0283(11) Uani 1 1 d . . . . .
H14D H 0.570208 0.880921 0.340960 0.042 Uiso 1 1 calc R U . . .
H14E H 0.576975 0.904254 0.409776 0.042 Uiso 1 1 calc R U . . .
H14F H 0.593996 0.888987 0.372423 0.042 Uiso 1 1 calc R U . . .
N2 N 0.81492(6) 0.3160(3) 0.68835(16) 0.0216(8) Uani 1 1 d . . . . .
C211 C 0.82129(7) 0.1998(4) 0.6903(2) 0.0240(10) Uani 1 1 d . . . . .
H21K H 0.829742 0.188921 0.661230 0.029 Uiso 1 1 calc R U . . .
H21L H 0.830100 0.184925 0.729465 0.029 Uiso 1 1 calc R U . . .
C212 C 0.80408(8) 0.1186(4) 0.6784(2) 0.0285(11) Uani 1 1 d . . . . .
H21I H 0.795221 0.130996 0.639005 0.034 Uiso 1 1 calc R U . . .
H21J H 0.795583 0.126968 0.707578 0.034 Uiso 1 1 calc R U . . .
C213 C 0.81278(8) 0.0061(4) 0.6818(2) 0.0323(12) Uani 1 1 d . . . . .
H21G H 0.820553 -0.008064 0.722348 0.039 Uiso 1 1 calc R U . . .
H21H H 0.822417 0.000600 0.655645 0.039 Uiso 1 1 calc R U . . .
C214 C 0.79606(10) -0.0778(4) 0.6643(2) 0.0445(15) Uani 1 1 d . . . . .
H21D H 0.802298 -0.148819 0.667118 0.067 Uiso 1 1 calc R U . . .
H21E H 0.786635 -0.073546 0.690633 0.067 Uiso 1 1 calc R U . . .
H21F H 0.788499 -0.064884 0.623948 0.067 Uiso 1 1 calc R U . . .
C221 C 0.80292(8) 0.3426(4) 0.62641(19) 0.0265(11) Uani 1 1 d . . . . .
H22H H 0.811238 0.320990 0.598458 0.032 Uiso 1 1 calc R U . . .
H22I H 0.790258 0.299090 0.617765 0.032 Uiso 1 1 calc R U . . .
C222 C 0.79700(10) 0.4591(4) 0.6155(3) 0.0437(15) Uani 1 1 d . . . . .
H22F H 0.803457 0.499979 0.651047 0.052 Uiso 1 1 calc R U . . .
H22G H 0.803022 0.485105 0.583253 0.052 Uiso 1 1 calc R U . . .
C223 C 0.77593(12) 0.4836(6) 0.6013(5) 0.092(3) Uani 1 1 d . . . . .
H22D H 0.770108 0.463680 0.634991 0.110 Uiso 1 1 calc R U . . .
H22E H 0.769223 0.438349 0.567781 0.110 Uiso 1 1 calc R U . . .
C224 C 0.77034(13) 0.5993(7) 0.5856(4) 0.078(2) Uani 1 1 d . U . . .
H22A H 0.755409 0.607343 0.576567 0.118 Uiso 1 1 calc R U . . .
H22B H 0.776454 0.645251 0.618840 0.118 Uiso 1 1 calc R U . . .
H22C H 0.775565 0.619840 0.551418 0.118 Uiso 1 1 calc R U . . .
C231 C 0.80140(8) 0.3383(4) 0.7307(2) 0.0278(11) Uani 1 1 d . . . . .
H23J H 0.799205 0.416337 0.731753 0.033 Uiso 1 1 calc R U . . .
H23K H 0.787880 0.304945 0.715081 0.033 Uiso 1 1 calc R U . . .
C232 C 0.80927(9) 0.3001(5) 0.7928(2) 0.0397(14) Uani 1 1 d . . . . .
H23H H 0.822931 0.331559 0.808922 0.048 Uiso 1 1 calc R U . . .
H23I H 0.810797 0.221558 0.792857 0.048 Uiso 1 1 calc R U . . .
C233 C 0.79478(10) 0.3310(6) 0.8312(2) 0.0496(17) Uani 1 1 d . . . . .
H23F H 0.801170 0.311763 0.872271 0.060 Uiso 1 1 calc R U . . .
H23G H 0.792891 0.409286 0.829500 0.060 Uiso 1 1 calc R U . . .
C234 C 0.77409(9) 0.2783(5) 0.8140(3) 0.0503(17) Uani 1 1 d . . . . .
H23A H 0.765569 0.301684 0.840476 0.075 Uiso 1 1 calc R U . . .
H23B H 0.767478 0.298340 0.773696 0.075 Uiso 1 1 calc R U . . .
H23C H 0.775766 0.200708 0.816515 0.075 Uiso 1 1 calc R U . . .
C241 C 0.83411(7) 0.3842(4) 0.7047(2) 0.0263(11) Uani 1 1 d . . . . .
H24H H 0.829858 0.459757 0.705090 0.032 Uiso 1 1 calc R U . . .
H24I H 0.841381 0.365482 0.745101 0.032 Uiso 1 1 calc R U . . .
C242 C 0.84919(8) 0.3751(4) 0.6655(2) 0.0336(12) Uani 1 1 d . . . . .
H24F H 0.841612 0.371280 0.624038 0.040 Uiso 1 1 calc R U . . .
H24G H 0.857272 0.308710 0.674913 0.040 Uiso 1 1 calc R U . . .
C243 C 0.86365(8) 0.4714(4) 0.6742(2) 0.0316(12) Uani 1 1 d . . . . .
H24D H 0.868662 0.484937 0.716609 0.038 Uiso 1 1 calc R U . . .
H24E H 0.875661 0.454684 0.657786 0.038 Uiso 1 1 calc R U . . .
C244 C 0.85334(9) 0.5711(5) 0.6450(2) 0.0428(15) Uani 1 1 d . . . . .
H24A H 0.863141 0.630316 0.651688 0.064 Uiso 1 1 calc R U . . .
H24B H 0.848610 0.558619 0.602821 0.064 Uiso 1 1 calc R U . . .
H24C H 0.841611 0.588872 0.661643 0.064 Uiso 1 1 calc R U . . .
C1 C 0.55070(10) 0.2353(5) 0.5846(2) 0.0522(18) Uani 1 1 d . . . . .
H1A H 0.561623 0.261522 0.617463 0.063 Uiso 1 1 calc R U . . .
H1B H 0.557282 0.193614 0.558111 0.063 Uiso 1 1 calc R U . . .
Cl12 Cl 0.53805(2) 0.34312(11) 0.54687(6) 0.0416(3) Uani 1 1 d . . . . .
Cl11 Cl 0.53415(4) 0.15176(14) 0.61241(7) 0.0793(7) 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
Dy1 O2 2.117(3) . ?
Dy1 O4 2.136(3) . ?
Dy1 O5 2.432(3) . ?
Dy1 O6 2.459(3) . ?
Dy1 O8 2.476(3) . ?
Dy1 O7 2.508(3) . ?
Dy1 O3 2.534(3) . ?
Dy1 O1 2.561(3) . ?
Mo1 N1N 1.768(4) . ?
Mo1 O14 1.992(3) . ?
Mo1 O13 1.997(3) . ?
Mo1 O15 2.003(3) . ?
Mo1 O12 2.016(3) . ?
Mo1 O1C 2.117(3) . ?
Mo2 O2T 1.703(3) . ?
Mo2 O5 1.742(3) . ?
Mo2 O23 1.908(3) . ?
Mo2 O25 1.919(3) . ?
Mo2 O12 2.237(3) . ?
Mo2 O1C 2.357(3) . ?
Mo3 O3T 1.705(3) . ?
Mo3 O6 1.734(3) . ?
Mo3 O23 1.920(3) . ?
Mo3 O34 1.922(3) . ?
Mo3 O13 2.252(3) . ?
Mo3 O1C 2.335(3) . ?
Mo4 O4T 1.705(3) . ?
Mo4 O7 1.736(3) . ?
Mo4 O34 1.912(3) . ?
Mo4 O45 1.931(3) . ?
Mo4 O14 2.283(3) . ?
Mo4 O1C 2.303(3) . ?
Mo5 O5T 1.700(3) . ?
Mo5 O8 1.745(3) . ?
Mo5 O45 1.907(3) . ?
Mo5 O25 1.908(3) . ?
Mo5 O15 2.274(3) . ?
Mo5 O1C 2.316(3) . ?
N1N O1N 1.204(5) . ?
O12 C12M 1.394(6) . ?
O13 C13M 1.395(6) . ?
O14 C14M 1.368(6) . ?
O15 C15M 1.425(6) . ?
O1 C11 1.401(5) . ?
O1 C1L 1.433(5) . ?
O2 C21 1.321(5) . ?
O3 C31 1.412(5) . ?
O3 C3L 1.434(5) . ?
O4 C41 1.329(5) . ?
C12C C26 1.509(6) . ?
C12C C12 1.516(6) . ?
C23C C36 1.517(6) . ?
C23C C22 1.525(6) . ?
C34C C32 1.518(6) . ?
C34C C46 1.520(6) . ?
C41C C42 1.514(6) . ?
C41C C16 1.517(6) . ?
C11 C12 1.391(6) . ?
C11 C16 1.396(6) . ?
C12 C13 1.392(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.397(6) . ?
C14 C17 1.531(6) . ?
C15 C16 1.386(6) . ?
C17 C19 1.533(7) . ?
C17 C110 1.537(6) . ?
C17 C18 1.539(6) . ?
C21 C26 1.412(6) . ?
C21 C22 1.412(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.394(6) . ?
C24 C25 1.396(6) . ?
C24 C27 1.531(6) . ?
C25 C26 1.385(6) . ?
C27 C28 1.520(6) . ?
C27 C29 1.529(7) . ?
C27 C210 1.530(7) . ?
C31 C32 1.385(6) . ?
C31 C36 1.396(6) . ?
C32 C33 1.396(6) . ?
C33 C34 1.386(6) . ?
C34 C35 1.407(6) . ?
C34 C37 1.530(6) . ?
C35 C36 1.391(6) . ?
C37 C310 1.533(6) . ?
C37 C38 1.536(6) . ?
C37 C39 1.543(7) . ?
C41 C46 1.402(6) . ?
C41 C42 1.422(6) . ?
C42 C43 1.380(6) . ?
C43 C44 1.400(6) . ?
C44 C45 1.392(6) . ?
C44 C47 1.538(6) . ?
C45 C46 1.388(6) . ?
C47 C49 1.524(6) . ?
C47 C48 1.531(6) . ?
C47 C410 1.537(7) . ?
N1 C141 1.514(6) . ?
N1 C111 1.515(6) . ?
N1 C121 1.519(6) . ?
N1 C131 1.524(5) . ?
C111 C112 1.529(8) . ?
C112 C113 1.498(8) . ?
C113 C114 1.446(8) . ?
C121 C122 1.513(7) . ?
C122 C123 1.525(7) . ?
C123 C124 1.515(7) . ?
C131 C132 1.518(7) . ?
C132 C133 1.501(7) . ?
C133 C134 1.523(8) . ?
C141 C142 1.528(6) . ?
C142 C143 1.525(6) . ?
C143 C144 1.517(7) . ?
N2 C231 1.516(6) . ?
N2 C211 1.517(6) . ?
N2 C241 1.519(6) . ?
N2 C221 1.528(6) . ?
C211 C212 1.516(7) . ?
C212 C213 1.522(7) . ?
C213 C214 1.523(7) . ?
C221 C222 1.521(7) . ?
C222 C223 1.409(9) . ?
C223 C224 1.523(10) . ?
C231 C232 1.508(7) . ?
C232 C233 1.518(8) . ?
C233 C234 1.506(8) . ?
C241 C242 1.517(7) . ?
C242 C243 1.533(7) . ?
C243 C244 1.514(8) . ?
C1 Cl12 1.729(6) . ?
C1 Cl11 1.755(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O4 98.97(11) . . ?
O2 Dy1 O5 143.60(10) . . ?
O4 Dy1 O5 86.72(11) . . ?
O2 Dy1 O6 84.85(10) . . ?
O4 Dy1 O6 146.16(10) . . ?
O5 Dy1 O6 71.80(10) . . ?
O2 Dy1 O8 147.07(10) . . ?
O4 Dy1 O8 87.19(10) . . ?
O5 Dy1 O8 68.60(10) . . ?
O6 Dy1 O8 107.77(10) . . ?
O2 Dy1 O7 88.57(11) . . ?
O4 Dy1 O7 144.54(10) . . ?
O5 Dy1 O7 107.44(10) . . ?
O6 Dy1 O7 68.68(10) . . ?
O8 Dy1 O7 69.28(10) . . ?
O2 Dy1 O3 74.63(10) . . ?
O4 Dy1 O3 78.94(10) . . ?
O5 Dy1 O3 141.32(9) . . ?
O6 Dy1 O3 133.69(10) . . ?
O8 Dy1 O3 74.92(9) . . ?
O7 Dy1 O3 69.72(9) . . ?
O2 Dy1 O1 77.27(10) . . ?
O4 Dy1 O1 78.33(10) . . ?
O5 Dy1 O1 68.70(9) . . ?
O6 Dy1 O1 69.70(9) . . ?
O8 Dy1 O1 135.46(9) . . ?
O7 Dy1 O1 136.96(9) . . ?
O3 Dy1 O1 140.26(9) . . ?
N1N Mo1 O14 99.87(16) . . ?
N1N Mo1 O13 98.49(17) . . ?
O14 Mo1 O13 89.60(14) . . ?
N1N Mo1 O15 99.15(17) . . ?
O14 Mo1 O15 88.54(13) . . ?
O13 Mo1 O15 162.32(13) . . ?
N1N Mo1 O12 97.59(16) . . ?
O14 Mo1 O12 162.54(13) . . ?
O13 Mo1 O12 88.34(13) . . ?
O15 Mo1 O12 88.17(13) . . ?
N1N Mo1 O1C 178.63(16) . . ?
O14 Mo1 O1C 81.44(12) . . ?
O13 Mo1 O1C 81.06(12) . . ?
O15 Mo1 O1C 81.27(12) . . ?
O12 Mo1 O1C 81.11(12) . . ?
O2T Mo2 O5 106.44(15) . . ?
O2T Mo2 O23 103.08(15) . . ?
O5 Mo2 O23 95.83(13) . . ?
O2T Mo2 O25 102.91(15) . . ?
O5 Mo2 O25 94.55(13) . . ?
O23 Mo2 O25 147.91(13) . . ?
O2T Mo2 O12 91.85(14) . . ?
O5 Mo2 O12 161.67(13) . . ?
O23 Mo2 O12 80.92(13) . . ?
O25 Mo2 O12 79.75(12) . . ?
O2T Mo2 O1C 163.41(14) . . ?
O5 Mo2 O1C 90.15(12) . . ?
O23 Mo2 O1C 74.77(12) . . ?
O25 Mo2 O1C 74.92(12) . . ?
O12 Mo2 O1C 71.57(11) . . ?
O3T Mo3 O6 107.03(15) . . ?
O3T Mo3 O23 103.34(15) . . ?
O6 Mo3 O23 95.05(14) . . ?
O3T Mo3 O34 102.01(15) . . ?
O6 Mo3 O34 96.20(13) . . ?
O23 Mo3 O34 147.79(13) . . ?
O3T Mo3 O13 90.82(14) . . ?
O6 Mo3 O13 162.15(13) . . ?
O23 Mo3 O13 80.29(13) . . ?
O34 Mo3 O13 79.80(12) . . ?
O3T Mo3 O1C 162.12(14) . . ?
O6 Mo3 O1C 90.83(12) . . ?
O23 Mo3 O1C 75.10(11) . . ?
O34 Mo3 O1C 74.65(12) . . ?
O13 Mo3 O1C 71.32(11) . . ?
O4T Mo4 O7 107.30(15) . . ?
O4T Mo4 O34 102.52(15) . . ?
O7 Mo4 O34 96.31(14) . . ?
O4T Mo4 O45 101.18(15) . . ?
O7 Mo4 O45 96.06(13) . . ?
O34 Mo4 O45 148.56(13) . . ?
O4T Mo4 O14 90.00(14) . . ?
O7 Mo4 O14 162.70(13) . . ?
O34 Mo4 O14 79.60(12) . . ?
O45 Mo4 O14 80.04(12) . . ?
O4T Mo4 O1C 161.55(14) . . ?
O7 Mo4 O1C 91.13(12) . . ?
O34 Mo4 O1C 75.60(12) . . ?
O45 Mo4 O1C 75.37(12) . . ?
O14 Mo4 O1C 71.57(11) . . ?
O5T Mo5 O8 106.59(14) . . ?
O5T Mo5 O45 102.35(15) . . ?
O8 Mo5 O45 96.57(13) . . ?
O5T Mo5 O25 100.88(15) . . ?
O8 Mo5 O25 96.09(14) . . ?
O45 Mo5 O25 149.05(13) . . ?
O5T Mo5 O15 90.56(14) . . ?
O8 Mo5 O15 162.83(13) . . ?
O45 Mo5 O15 80.03(12) . . ?
O25 Mo5 O15 79.58(13) . . ?
O5T Mo5 O1C 162.13(13) . . ?
O8 Mo5 O1C 91.27(12) . . ?
O45 Mo5 O1C 75.48(12) . . ?
O25 Mo5 O1C 76.12(12) . . ?
O15 Mo5 O1C 71.57(11) . . ?
Mo1 O1C Mo4 101.13(12) . . ?
Mo1 O1C Mo5 101.01(12) . . ?
Mo4 O1C Mo5 88.56(10) . . ?
Mo1 O1C Mo3 100.40(12) . . ?
Mo4 O1C Mo3 88.23(10) . . ?
Mo5 O1C Mo3 158.57(14) . . ?
Mo1 O1C Mo2 99.97(12) . . ?
Mo4 O1C Mo2 158.90(14) . . ?
Mo5 O1C Mo2 87.39(10) . . ?
Mo3 O1C Mo2 88.02(10) . . ?
O1N N1N Mo1 179.2(4) . . ?
C12M O12 Mo1 126.8(3) . . ?
C12M O12 Mo2 122.1(3) . . ?
Mo1 O12 Mo2 107.36(13) . . ?
C13M O13 Mo1 129.2(3) . . ?
C13M O13 Mo3 123.6(3) . . ?
Mo1 O13 Mo3 107.21(13) . . ?
C14M O14 Mo1 126.7(3) . . ?
C14M O14 Mo4 125.8(4) . . ?
Mo1 O14 Mo4 105.86(13) . . ?
C15M O15 Mo1 124.0(3) . . ?
C15M O15 Mo5 121.6(3) . . ?
Mo1 O15 Mo5 106.14(14) . . ?
Mo2 O23 Mo3 116.73(15) . . ?
Mo5 O25 Mo2 115.08(15) . . ?
Mo4 O34 Mo3 114.74(15) . . ?
Mo5 O45 Mo4 114.32(15) . . ?
Mo2 O5 Dy1 137.08(15) . . ?
Mo3 O6 Dy1 136.23(16) . . ?
Mo4 O7 Dy1 135.18(16) . . ?
Mo5 O8 Dy1 135.26(15) . . ?
C11 O1 C1L 111.0(3) . . ?
C11 O1 Dy1 121.0(2) . . ?
C1L O1 Dy1 127.8(2) . . ?
C21 O2 Dy1 170.2(3) . . ?
C31 O3 C3L 111.0(3) . . ?
C31 O3 Dy1 123.1(2) . . ?
C3L O3 Dy1 125.8(2) . . ?
C41 O4 Dy1 165.1(3) . . ?
C26 C12C C12 110.8(3) . . ?
C36 C23C C22 114.3(3) . . ?
C32 C34C C46 111.2(3) . . ?
C42 C41C C16 110.3(3) . . ?
C12 C11 C16 121.2(4) . . ?
C12 C11 O1 119.1(4) . . ?
C16 C11 O1 119.7(4) . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C12C 121.2(4) . . ?
C13 C12 C12C 120.5(4) . . ?
C14 C13 C12 122.8(4) . . ?
C13 C14 C15 116.7(4) . . ?
C13 C14 C17 122.4(4) . . ?
C15 C14 C17 120.9(4) . . ?
C16 C15 C14 122.8(4) . . ?
C15 C16 C11 118.1(4) . . ?
C15 C16 C41C 120.6(4) . . ?
C11 C16 C41C 121.3(4) . . ?
C14 C17 C19 112.9(4) . . ?
C14 C17 C110 111.3(4) . . ?
C19 C17 C110 108.2(4) . . ?
C14 C17 C18 107.5(4) . . ?
C19 C17 C18 108.5(4) . . ?
C110 C17 C18 108.3(4) . . ?
O2 C21 C26 120.4(4) . . ?
O2 C21 C22 120.9(4) . . ?
C26 C21 C22 118.7(4) . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 C23C 122.0(4) . . ?
C21 C22 C23C 118.5(4) . . ?
C22 C23 C24 122.8(4) . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 C27 124.3(4) . . ?
C25 C24 C27 119.0(4) . . ?
C26 C25 C24 122.8(4) . . ?
C25 C26 C21 119.5(4) . . ?
C25 C26 C12C 120.8(4) . . ?
C21 C26 C12C 119.6(4) . . ?
C28 C27 C29 107.6(4) . . ?
C28 C27 C210 108.3(4) . . ?
C29 C27 C210 109.7(5) . . ?
C28 C27 C24 112.5(4) . . ?
C29 C27 C24 109.2(4) . . ?
C210 C27 C24 109.5(4) . . ?
C32 C31 C36 121.9(4) . . ?
C32 C31 O3 118.7(4) . . ?
C36 C31 O3 119.2(4) . . ?
C31 C32 C33 118.0(4) . . ?
C31 C32 C34C 123.2(4) . . ?
C33 C32 C34C 118.7(4) . . ?
C34 C33 C32 122.8(4) . . ?
C33 C34 C35 116.6(4) . . ?
C33 C34 C37 122.8(4) . . ?
C35 C34 C37 120.5(4) . . ?
C36 C35 C34 122.7(4) . . ?
C35 C36 C31 117.6(4) . . ?
C35 C36 C23C 119.9(4) . . ?
C31 C36 C23C 122.6(4) . . ?
C34 C37 C310 111.8(4) . . ?
C34 C37 C38 110.1(4) . . ?
C310 C37 C38 108.4(4) . . ?
C34 C37 C39 109.2(4) . . ?
C310 C37 C39 108.3(4) . . ?
C38 C37 C39 109.0(4) . . ?
O4 C41 C46 121.4(4) . . ?
O4 C41 C42 120.4(4) . . ?
C46 C41 C42 118.2(4) . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 C41C 120.7(4) . . ?
C41 C42 C41C 119.7(4) . . ?
C42 C43 C44 123.4(4) . . ?
C45 C44 C43 116.0(4) . . ?
C45 C44 C47 124.2(4) . . ?
C43 C44 C47 119.6(4) . . ?
C46 C45 C44 122.9(4) . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 C34C 120.9(4) . . ?
C41 C46 C34C 118.9(4) . . ?
C49 C47 C48 108.1(4) . . ?
C49 C47 C410 108.7(4) . . ?
C48 C47 C410 108.0(4) . . ?
C49 C47 C44 112.2(4) . . ?
C48 C47 C44 110.9(4) . . ?
C410 C47 C44 108.7(4) . . ?
C141 N1 C111 110.6(4) . . ?
C141 N1 C121 106.0(3) . . ?
C111 N1 C121 111.0(4) . . ?
C141 N1 C131 110.9(3) . . ?
C111 N1 C131 107.8(4) . . ?
C121 N1 C131 110.6(3) . . ?
N1 C111 C112 114.5(4) . . ?
C113 C112 C111 116.1(6) . . ?
C114 C113 C112 113.1(6) . . ?
C122 C121 N1 116.0(4) . . ?
C121 C122 C123 109.3(4) . . ?
C124 C123 C122 113.2(4) . . ?
C132 C131 N1 114.5(4) . . ?
C133 C132 C131 112.4(4) . . ?
C132 C133 C134 111.4(5) . . ?
N1 C141 C142 116.3(4) . . ?
C143 C142 C141 110.3(4) . . ?
C144 C143 C142 114.6(4) . . ?
C231 N2 C211 111.3(4) . . ?
C231 N2 C241 109.2(4) . . ?
C211 N2 C241 108.5(4) . . ?
C231 N2 C221 108.6(4) . . ?
C211 N2 C221 108.7(3) . . ?
C241 N2 C221 110.4(4) . . ?
C212 C211 N2 116.3(4) . . ?
C211 C212 C213 110.2(4) . . ?
C212 C213 C214 112.1(4) . . ?
C222 C221 N2 115.4(4) . . ?
C223 C222 C221 117.3(6) . . ?
C222 C223 C224 116.3(6) . . ?
C232 C231 N2 116.3(4) . . ?
C231 C232 C233 111.2(5) . . ?
C234 C233 C232 113.8(5) . . ?
C242 C241 N2 116.6(4) . . ?
C241 C242 C243 110.4(4) . . ?
C244 C243 C242 112.4(4) . . ?
Cl12 C1 Cl11 112.3(3) . . ?

_refine_diff_density_max         1.720
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.111

