#------------------------------------------------------------------------------
#$Date: 2022-03-16 01:59:28 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709758.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709758
loop_
_publ_author_name
'Jiao, Yushu'
'Sanz, Sergio'
'Izarova, Natalya V.'
'van Leusen, Jan'
'Sarwar, Sidra'
'Dalgarno, Scott'
'Brechin, Euan K.'
'Kögerler, Paul'
_publ_section_title
;
 Hybrid lanthanide double-deckers based on calixarene and polyoxometalate
 units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00769J
_journal_year                    2022
_chemical_formula_sum            'C84.5 H147 Cl5 Mo5 N3 O22 Y'
_chemical_formula_weight         2302.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.93(3)
_cell_angle_beta                 102.94(3)
_cell_angle_gamma                101.77(3)
_cell_formula_units_Z            2
_cell_length_a                   13.449(3)
_cell_length_b                   14.984(3)
_cell_length_c                   27.024(5)
_cell_measurement_reflns_used    8928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      1.62
_cell_volume                     5036(2)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (STOE, 2020) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            92044
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         17716
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1414P)²+3.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11169
_reflns_number_total             17716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00769j2.cif
_cod_data_source_block           y_a
_cod_original_formula_sum        'C84.50 H147 Cl5 Mo5 N3 O22 Y'
_cod_database_code               7709758
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . .
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'
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) . . ?
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) . ?
