#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:55:03 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247420.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_7247420
loop_
_publ_author_name
'Mao, Pan-Dong'
'Sun, Hui-Ying'
'Yan, Fei-Fei'
'Zhang, Shi-Hui'
'Li, Xin-Feng'
'Zhou, Ren-He'
'Zhang, Yi-Quan'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Dinuclear and trinuclear cyano-bridged {DyIIIMIV} (M = W, Mo) single-ion
 magnets supported by pentadentate Schiff-base ligands
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6030
_journal_page_last               6038
_journal_paper_doi               10.1039/D3CE00720K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C29 H26 Dy Mo N15 O5, 2(C O), 6(H2 O), H O, 2.5(O)'
_chemical_formula_sum            'C31 H39 Dy Mo N15 O16.5'
_chemical_formula_weight         1144.21
_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   mixed
_audit_creation_date             2023-05-11
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-05-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.524(2)
_cell_angle_beta                 95.871(2)
_cell_angle_gamma                108.109(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5532(9)
_cell_length_b                   11.6027(10)
_cell_length_c                   18.7684(16)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.28
_cell_volume                     2165.8(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0869 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.8635. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+9.0784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8629
_reflns_number_total             9861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00720k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7247418--7247421.cif.'
_cod_original_formula_sum        'C31 H39 Dy Mo N15 O16.50'
_cod_database_code               7247420
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C30-O6
 1.42 with sigma of 0.02
 O18-O18_$2
 3 with sigma of 0.02
 O18_$2-O18
 2.6 with sigma of 0.02
 O14_$3-O18
 2.6 with sigma of 0.02
 O6-O18
 3 with sigma of 0.02
 O18-O14_$3
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O12)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(O13)=Sof(H13A)=Sof(H13B)=FVAR(1)
 Fixed Sof: O14(0.5)
6.a Everything fixed:
 H20A, H9B, H9C
6.b Free rotating group:
 O10(H10B,H10C), O21(H21A,H21B), O15(H15A,H15B), O11(H11A,H11B), O12(H12A,
 H12B), O13(H13A,H13B)
6.c Rotating group:
 O2(H2A,H2B), O4(H4A,H4B), O5(H5A,H5B)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19), C20(H20), C26(H26),
 C27(H27), C28(H28), C29(H29), N9(H9A), N10(H10A), N15(H15)
6.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.2692(4) 0.2090(4) 0.2217(2) 0.0227(9) Uani 1 1 d . . . . .
C2 C 0.1491(5) 0.3294(4) 0.1456(2) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.4005(5) 0.3585(4) 0.1246(2) 0.0300(10) Uani 1 1 d . . . . .
C4 C 0.3399(4) 0.5548(4) 0.1561(2) 0.0227(9) Uani 1 1 d . . . . .
C5 C 0.5231(4) 0.3882(4) 0.2498(2) 0.0225(9) Uani 1 1 d . . . . .
C6 C 0.3286(4) 0.3601(4) 0.3327(2) 0.0195(8) Uani 1 1 d . . . . .
C7 C 0.1729(4) 0.4638(4) 0.2642(2) 0.0198(8) Uani 1 1 d . . . . .
C8 C 0.4436(4) 0.5699(4) 0.2857(2) 0.0174(8) Uani 1 1 d . . . . .
C9 C 0.7143(5) 0.6132(5) 0.0915(2) 0.0334(11) Uani 1 1 d . . . . .
H9 H 0.651377 0.655277 0.080655 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7394(5) 0.5391(5) 0.0394(3) 0.0364(12) Uani 1 1 d . . . . .
H10 H 0.693165 0.528971 -0.007740 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8947(6) 0.4919(6) 0.1200(3) 0.0433(14) Uani 1 1 d . . . . .
H11 H 0.957435 0.449083 0.128988 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8733(5) 0.5639(5) 0.1743(2) 0.0323(11) Uani 1 1 d . . . . .
H12 H 0.920408 0.571242 0.221051 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7822(4) 0.6257(4) 0.1599(2) 0.0211(8) Uani 1 1 d . . . . .
C14 C 0.7571(4) 0.6993(4) 0.2213(2) 0.0195(8) Uani 1 1 d . . . . .
C15 C 0.6033(4) 0.9164(4) 0.2512(2) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.5358(5) 0.9321(5) 0.1800(2) 0.0295(10) Uani 1 1 d . . . . .
H16A H 0.584972 1.010709 0.163476 0.044 Uiso 1 1 calc R U . . .
H16B H 0.443389 0.929463 0.184791 0.044 Uiso 1 1 calc R U . . .
H16C H 0.534908 0.866481 0.145056 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5893(4) 0.9842(4) 0.3169(2) 0.0200(8) Uani 1 1 d . . . . .
C18 C 0.5244(4) 1.0724(4) 0.3136(2) 0.0243(9) Uani 1 1 d . . . . .
H18 H 0.481688 1.086111 0.269183 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5235(5) 1.1394(4) 0.3761(3) 0.0282(10) Uani 1 1 d . . . . .
H19 H 0.477784 1.198171 0.375482 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5895(4) 1.1200(4) 0.4395(2) 0.0253(9) Uani 1 1 d . . . . .
H20 H 0.591702 1.166590 0.482766 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6529(4) 1.0314(4) 0.4392(2) 0.0188(8) Uani 1 1 d . . . . .
C22 C 0.7344(4) 1.0123(4) 0.5041(2) 0.0181(8) Uani 1 1 d . . . . .
C23 C 0.7461(4) 1.0854(4) 0.5735(2) 0.0252(9) Uani 1 1 d . . . . .
H23A H 0.765706 1.039817 0.613632 0.038 Uiso 1 1 calc R U . . .
H23B H 0.661394 1.101723 0.577871 0.038 Uiso 1 1 calc R U . . .
H23C H 0.818913 1.162593 0.574569 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9063(4) 0.8154(4) 0.5421(2) 0.0173(8) Uani 1 1 d . . . . .
C25 C 0.9929(4) 0.7879(4) 0.6033(2) 0.0206(8) Uani 1 1 d . . . . .
C26 C 0.9955(4) 0.8334(4) 0.6735(2) 0.0272(9) Uani 1 1 d . . . . .
H26 H 0.940655 0.881660 0.684097 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0789(5) 0.8073(5) 0.7274(3) 0.0423(14) Uani 1 1 d . . . . .
H27 H 1.082285 0.837948 0.775550 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1504(5) 0.6898(5) 0.6456(4) 0.0465(15) Uani 1 1 d . . . . .
H28 H 1.202977 0.638523 0.637069 0.056 Uiso 1 1 calc R U . . .
C29 C 1.0698(4) 0.7134(5) 0.5898(3) 0.0328(11) Uani 1 1 d . . . . .
H29 H 1.066630 0.679144 0.542489 0.039 Uiso 1 1 calc R U . . .
Dy1 Dy 0.72854(2) 0.77174(2) 0.38797(2) 0.01417(6) Uani 1 1 d . . . . .
Mo1 Mo 0.32737(3) 0.40467(3) 0.22206(2) 0.01560(8) Uani 1 1 d . . . . .
N1 N 0.2370(4) 0.1049(4) 0.2203(2) 0.0307(9) Uani 1 1 d . . . . .
N2 N 0.0553(4) 0.2881(4) 0.1045(2) 0.0395(11) Uani 1 1 d . . . . .
N3 N 0.4375(5) 0.3327(5) 0.0728(2) 0.0473(12) Uani 1 1 d . . . . .
N4 N 0.3461(5) 0.6338(4) 0.1200(2) 0.0332(9) Uani 1 1 d . . . . .
N5 N 0.6270(4) 0.3784(4) 0.2668(2) 0.0317(9) Uani 1 1 d . . . . .
N6 N 0.3371(4) 0.3417(3) 0.39228(19) 0.0233(7) Uani 1 1 d . . . . .
N7 N 0.0942(4) 0.4982(4) 0.2880(2) 0.0277(8) Uani 1 1 d . . . . .
N8 N 0.5083(3) 0.6536(3) 0.32294(18) 0.0206(7) Uani 1 1 d . . . . .
N9 N 0.8280(4) 0.4817(4) 0.0549(2) 0.0343(9) Uani 1 1 d . . . . .
H9A H 0.843277 0.435004 0.020816 0.041 Uiso 1 1 calc R U . . .
N10 N 0.7015(3) 0.7856(3) 0.20438(18) 0.0215(7) Uani 1 1 d . . . . .
H10A H 0.681603 0.800459 0.159763 0.026 Uiso 1 1 calc R U . . .
N11 N 0.6781(3) 0.8489(3) 0.26273(18) 0.0189(7) Uani 1 1 d . . . . .
N12 N 0.6485(3) 0.9609(3) 0.37927(17) 0.0178(7) Uani 1 1 d . . . . .
N13 N 0.7931(3) 0.9315(3) 0.49439(17) 0.0165(6) Uani 1 1 d . . . . .
N14 N 0.8748(3) 0.9157(3) 0.55365(18) 0.0179(7) Uani 1 1 d . . . . .
N15 N 1.1550(4) 0.7388(4) 0.7116(3) 0.0477(13) Uani 1 1 d . . . . .
H15 H 1.210261 0.725630 0.746311 0.057 Uiso 1 1 calc R U . . .
O1 O 0.7842(3) 0.6777(3) 0.28368(14) 0.0182(6) Uani 1 1 d . . . . .
O2 O 0.7186(3) 0.5596(3) 0.39786(15) 0.0235(6) Uani 1 1 d . . . . .
H2A H 0.662958 0.511798 0.361863 0.035 Uiso 1 1 d R U . . .
H2B H 0.689093 0.534027 0.439073 0.035 Uiso 1 1 d R U . . .
O3 O 0.8711(3) 0.7426(3) 0.48597(14) 0.0194(6) Uani 1 1 d . . . . .
O4 O 0.5713(3) 0.7139(3) 0.47362(15) 0.0199(6) Uani 1 1 d . . . . .
H4A H 0.608500 0.690018 0.513560 0.030 Uiso 1 1 d R U . . .
H4B H 0.498529 0.651251 0.455010 0.030 Uiso 1 1 d R U . . .
O5 O 0.9377(3) 0.8932(3) 0.36377(15) 0.0218(6) Uani 1 1 d . . . . .
H5A H 0.978137 0.848515 0.342296 0.033 Uiso 1 1 d R U . . .
H5B H 0.986939 0.927991 0.404135 0.033 Uiso 1 1 d R U . . .
C30 C 0.8933(16) 0.935(2) 0.0688(10) 0.214(9) Uani 1 1 d D . . . .
O6 O 0.7685(6) 0.9108(6) 0.0886(3) 0.100(2) Uani 1 1 d D . . . .
C31 C 0.765(2) -0.0372(15) -0.0696(7) 0.192(7) Uani 1 1 d . U . A 1
O7 O 0.7730(8) 0.0822(9) -0.0989(5) 0.138(3) Uani 1 1 d . U . A 1
O10 O 0.7028(3) 0.4459(3) 0.52805(17) 0.0269(7) Uani 1 1 d G . . . .
H10B H 0.703143 0.507203 0.556528 0.040 Uiso 1 1 d G U . . .
H10C H 0.772980 0.424097 0.541104 0.040 Uiso 1 1 d G U . . .
O21 O 0.0546(3) 0.6062(4) 0.41890(19) 0.0374(8) Uani 1 1 d G . . . .
H21A H -0.022196 0.614494 0.426270 0.056 Uiso 1 1 d G U . . .
H21B H 0.048446 0.572987 0.375604 0.056 Uiso 1 1 d G U . . .
O15 O 0.5910(4) 1.2222(3) 0.00172(19) 0.0350(8) Uani 1 1 d G . . . .
H15A H 0.537941 1.256520 0.020143 0.053 Uiso 1 1 d G U . . .
H15B H 0.607959 1.257096 -0.037898 0.053 Uiso 1 1 d G U . . .
O11 O 1.0580(4) 0.8766(3) 0.2467(2) 0.0401(9) Uani 1 1 d G . . . .
H11A H 1.114507 0.943563 0.235408 0.060 Uiso 1 1 d G U . . .
H11B H 0.981862 0.872749 0.222538 0.060 Uiso 1 1 d G U . . .
O20 O 1.0067(12) 0.1597(12) -0.0386(6) 0.199(5) Uani 1 1 d . . . . .
H20A H 1.074770 0.161950 -0.006800 0.299 Uiso 1 1 d . U . . .
O9 O 1.3119(7) 0.7672(6) 0.8460(4) 0.108(2) Uani 1 1 d . U . . .
H9B H 1.378050 0.811520 0.877740 0.163 Uiso 1 1 d . U . . .
H9C H 1.247010 0.795630 0.843060 0.163 Uiso 1 1 d . U . . .
O12 O 1.1495(12) 0.8003(9) 0.2463(5) 0.063(4) Uani 0.485(14) 1 d G . P B 1
H12A H 1.222418 0.857539 0.264318 0.094 Uiso 0.485(14) 1 d G U P B 1
H12B H 1.117451 0.754259 0.279881 0.094 Uiso 0.485(14) 1 d G U P B 1
O13 O 1.2356(12) 0.7634(9) 0.2431(6) 0.071(4) Uani 0.515(14) 1 d G . P B 2
H13A H 1.196379 0.763564 0.200033 0.106 Uiso 0.515(14) 1 d G U P B 2
H13B H 1.226397 0.687271 0.248298 0.106 Uiso 0.515(14) 1 d G U P B 2
O14 O 1.2087(14) 0.8496(13) 0.9103(8) 0.130(5) Uani 0.5 1 d . U P . .
O18 O 0.6199(6) 0.9961(8) -0.0018(5) 0.159(4) Uani 1 1 d D . . . .
O19 O 0.9029(4) 0.3312(5) -0.0345(3) 0.0789(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
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'
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
N1 C1 Mo1 178.7(4) . . ?
N2 C2 Mo1 178.9(4) . . ?
N3 C3 Mo1 179.0(5) . . ?
N4 C4 Mo1 178.9(4) . . ?
N5 C5 Mo1 177.8(4) . . ?
N6 C6 Mo1 175.7(4) . . ?
N7 C7 Mo1 177.7(4) . . ?
N8 C8 Mo1 175.5(3) . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C13 118.9(4) . . ?
C13 C9 H9 120.6 . . ?
C9 C10 H10 120.0 . . ?
N9 C10 C9 120.0(4) . . ?
N9 C10 H10 120.0 . . ?
C12 C11 H11 119.9 . . ?
N9 C11 H11 119.9 . . ?
N9 C11 C12 120.2(5) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C14 123.0(4) . . ?
C12 C13 C9 119.5(4) . . ?
C12 C13 C14 117.4(4) . . ?
N10 C14 C13 116.8(4) . . ?
O1 C14 C13 120.3(4) . . ?
O1 C14 N10 122.9(4) . . ?
C17 C15 C16 120.2(4) . . ?
N11 C15 C16 126.3(4) . . ?
N11 C15 C17 113.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 121.4(4) . . ?
N12 C17 C15 116.4(3) . . ?
N12 C17 C18 122.1(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.9(4) . . ?
N12 C21 C20 122.2(4) . . ?
N12 C21 C22 115.9(3) . . ?
C21 C22 C23 120.5(3) . . ?
N13 C22 C21 114.7(3) . . ?
N13 C22 C23 124.8(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N14 C24 C25 114.6(3) . . ?
O3 C24 C25 118.5(3) . . ?
O3 C24 N14 126.8(3) . . ?
C26 C25 C24 121.4(4) . . ?
C29 C25 C24 119.3(4) . . ?
C29 C25 C26 119.3(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.1 . . ?
N15 C27 C26 119.8(5) . . ?
N15 C27 H27 120.1 . . ?
C29 C28 H28 120.0 . . ?
N15 C28 H28 120.0 . . ?
N15 C28 C29 120.0(5) . . ?
C25 C29 H29 120.4 . . ?
C28 C29 C25 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
N8 Dy1 N11 66.39(11) . . ?
N8 Dy1 N12 86.92(11) . . ?
N8 Dy1 N13 131.42(11) . . ?
N12 Dy1 N11 59.70(10) . . ?
N13 Dy1 N11 115.75(11) . . ?
N13 Dy1 N12 61.10(10) . . ?
O1 Dy1 N8 76.24(10) . . ?
O1 Dy1 N11 61.92(10) . . ?
O1 Dy1 N12 121.20(10) . . ?
O1 Dy1 N13 150.82(10) . . ?
O1 Dy1 O2 65.59(10) . . ?
O2 Dy1 N8 75.79(11) . . ?
O2 Dy1 N11 120.42(10) . . ?
O2 Dy1 N12 159.54(10) . . ?
O2 Dy1 N13 123.80(10) . . ?
O3 Dy1 N8 135.79(11) . . ?
O3 Dy1 N11 154.06(10) . . ?
O3 Dy1 N12 124.06(10) . . ?
O3 Dy1 N13 63.08(10) . . ?
O3 Dy1 O1 105.57(9) . . ?
O3 Dy1 O2 66.00(10) . . ?
O3 Dy1 O4 80.11(10) . . ?
O4 Dy1 N8 71.62(10) . . ?
O4 Dy1 N11 125.00(10) . . ?
O4 Dy1 N12 84.72(10) . . ?
O4 Dy1 N13 70.00(10) . . ?
O4 Dy1 O1 137.23(10) . . ?
O4 Dy1 O2 79.55(10) . . ?
O5 Dy1 N8 139.28(11) . . ?
O5 Dy1 N11 76.24(10) . . ?
O5 Dy1 N12 87.91(10) . . ?
O5 Dy1 N13 78.97(10) . . ?
O5 Dy1 O1 72.22(10) . . ?
O5 Dy1 O2 112.32(10) . . ?
O5 Dy1 O3 78.25(10) . . ?
O5 Dy1 O4 147.77(10) . . ?
C1 Mo1 C2 72.32(16) . . ?
C1 Mo1 C3 78.90(17) . . ?
C1 Mo1 C6 72.54(16) . . ?
C2 Mo1 C3 75.24(18) . . ?
C2 Mo1 C6 120.92(17) . . ?
C4 Mo1 C1 144.65(16) . . ?
C4 Mo1 C2 78.86(17) . . ?
C4 Mo1 C3 74.24(17) . . ?
C4 Mo1 C6 141.79(15) . . ?
C5 Mo1 C1 81.69(16) . . ?
C5 Mo1 C2 140.96(16) . . ?
C5 Mo1 C3 71.47(17) . . ?
C5 Mo1 C4 110.31(16) . . ?
C5 Mo1 C6 75.91(15) . . ?
C5 Mo1 C7 143.23(15) . . ?
C5 Mo1 C8 73.94(15) . . ?
C6 Mo1 C3 139.12(16) . . ?
C7 Mo1 C1 108.18(16) . . ?
C7 Mo1 C2 74.11(16) . . ?
C7 Mo1 C3 144.38(16) . . ?
C7 Mo1 C4 82.41(16) . . ?
C7 Mo1 C6 73.83(15) . . ?
C8 Mo1 C1 142.41(15) . . ?
C8 Mo1 C2 141.85(15) . . ?
C8 Mo1 C3 118.16(17) . . ?
C8 Mo1 C4 72.04(15) . . ?
C8 Mo1 C6 74.01(15) . . ?
C8 Mo1 C7 78.01(15) . . ?
C8 N8 Dy1 149.0(3) . . ?
C10 N9 C11 122.5(4) . . ?
C10 N9 H9A 118.8 . . ?
C11 N9 H9A 118.8 . . ?
C14 N10 H10A 122.8 . . ?
C14 N10 N11 114.4(3) . . ?
N11 N10 H10A 122.8 . . ?
C15 N11 Dy1 123.8(3) . . ?
C15 N11 N10 117.8(3) . . ?
N10 N11 Dy1 115.7(2) . . ?
C17 N12 C21 118.3(3) . . ?
C17 N12 Dy1 121.3(3) . . ?
C21 N12 Dy1 120.1(2) . . ?
C22 N13 Dy1 124.3(3) . . ?
C22 N13 N14 115.8(3) . . ?
N14 N13 Dy1 118.4(2) . . ?
C24 N14 N13 109.9(3) . . ?
C27 N15 H15 118.7 . . ?
C28 N15 C27 122.6(4) . . ?
C28 N15 H15 118.7 . . ?
C14 O1 Dy1 124.6(3) . . ?
Dy1 O2 H2A 110.7 . . ?
Dy1 O2 H2B 110.4 . . ?
H2A O2 H2B 108.2 . . ?
C24 O3 Dy1 121.7(2) . . ?
Dy1 O4 H4A 111.2 . . ?
Dy1 O4 H4B 111.0 . . ?
H4A O4 H4B 107.6 . . ?
Dy1 O5 H5A 109.8 . . ?
Dy1 O5 H5B 109.6 . . ?
H5A O5 H5B 109.0 . . ?
H10B O10 H10C 109.4 . . ?
H21A O21 H21B 109.5 . . ?
H15A O15 H15B 104.5 . . ?
H11A O11 H11B 104.6 . . ?
C30 O20 H20A 67.1 2_765 . ?
H9B O9 H9C 110.9 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 104.5 . . ?
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
C1 Mo1 2.160(4) . ?
C1 N1 1.147(6) . ?
C2 Mo1 2.162(4) . ?
C2 N2 1.150(6) . ?
C3 Mo1 2.165(5) . ?
C3 N3 1.145(6) . ?
C4 Mo1 2.160(4) . ?
C4 N4 1.153(6) . ?
C5 Mo1 2.146(4) . ?
C5 N5 1.152(5) . ?
C6 Mo1 2.163(4) . ?
C6 N6 1.146(5) . ?
C7 Mo1 2.159(4) . ?
C7 N7 1.148(5) . ?
C8 Mo1 2.154(4) . ?
C8 N8 1.153(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C9 C13 1.384(6) . ?
C10 H10 0.9500 . ?
C10 N9 1.323(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(7) . ?
C11 N9 1.327(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 C14 1.497(6) . ?
C14 N10 1.343(5) . ?
C14 O1 1.232(5) . ?
C15 C16 1.493(5) . ?
C15 C17 1.479(6) . ?
C15 N11 1.285(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(5) . ?
C17 N12 1.348(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 C22 1.484(5) . ?
C21 N12 1.349(5) . ?
C22 C23 1.496(6) . ?
C22 N13 1.291(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.501(5) . ?
C24 N14 1.322(5) . ?
C24 O3 1.268(5) . ?
C25 C26 1.392(6) . ?
C25 C29 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9500 . ?
C27 N15 1.338(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(7) . ?
C28 N15 1.330(8) . ?
C29 H29 0.9500 . ?
Dy1 N8 2.463(3) . ?
Dy1 N11 2.614(3) . ?
Dy1 N12 2.591(3) . ?
Dy1 N13 2.549(3) . ?
Dy1 O1 2.411(3) . ?
Dy1 O2 2.447(3) . ?
Dy1 O3 2.359(3) . ?
Dy1 O4 2.395(3) . ?
Dy1 O5 2.322(3) . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N10 N11 1.377(5) . ?
N13 N14 1.390(4) . ?
N15 H15 0.8800 . ?
O2 H2A 0.8899 . ?
O2 H2B 0.8916 . ?
O4 H4A 0.9044 . ?
O4 H4B 0.9033 . ?
O5 H5A 0.8762 . ?
O5 H5B 0.8772 . ?
C30 O6 1.353(13) . ?
C31 O7 1.494(17) . ?
O10 H10B 0.8696 . ?
O10 H10C 0.8705 . ?
O21 H21A 0.8688 . ?
O21 H21B 0.8714 . ?
O15 H15A 0.8703 . ?
O15 H15B 0.8705 . ?
O11 H11A 0.8696 . ?
O11 H11B 0.8689 . ?
O20 H20A 0.8790 . ?
O9 H9B 0.8782 . ?
O9 H9C 0.8455 . ?
O12 H12A 0.8698 . ?
O12 H12B 0.8704 . ?
O13 H13A 0.8694 . ?
O13 H13B 0.8697 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C10 N9 C11 0.5(8) . . . . ?
C9 C13 C14 N10 -22.0(6) . . . . ?
C9 C13 C14 O1 156.4(4) . . . . ?
C10 C9 C13 C12 0.1(8) . . . . ?
C10 C9 C13 C14 -176.9(5) . . . . ?
C11 C12 C13 C9 0.3(8) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C12 C11 N9 C10 -0.1(9) . . . . ?
C12 C13 C14 N10 161.0(4) . . . . ?
C12 C13 C14 O1 -20.7(6) . . . . ?
C13 C9 C10 N9 -0.5(8) . . . . ?
C13 C14 N10 N11 178.8(3) . . . . ?
C13 C14 O1 Dy1 -173.0(3) . . . . ?
C14 N10 N11 C15 -167.3(4) . . . . ?
C14 N10 N11 Dy1 -5.1(4) . . . . ?
C15 C17 C18 C19 -175.0(4) . . . . ?
C15 C17 N12 C21 171.8(4) . . . . ?
C15 C17 N12 Dy1 -15.1(5) . . . . ?
C16 C15 C17 C18 -6.2(6) . . . . ?
C16 C15 C17 N12 177.3(4) . . . . ?
C16 C15 N11 Dy1 -159.6(3) . . . . ?
C16 C15 N11 N10 1.1(6) . . . . ?
C17 C15 N11 Dy1 21.7(5) . . . . ?
C17 C15 N11 N10 -177.6(3) . . . . ?
C17 C18 C19 C20 1.8(7) . . . . ?
C18 C17 N12 C21 -4.7(6) . . . . ?
C18 C17 N12 Dy1 168.4(3) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 175.3(4) . . . . ?
C19 C20 C21 N12 -2.1(7) . . . . ?
C20 C21 C22 C23 2.6(6) . . . . ?
C20 C21 C22 N13 -176.2(4) . . . . ?
C20 C21 N12 C17 5.1(6) . . . . ?
C20 C21 N12 Dy1 -168.1(3) . . . . ?
C21 C22 N13 Dy1 -17.4(5) . . . . ?
C21 C22 N13 N14 177.3(3) . . . . ?
C22 C21 N12 C17 -172.4(3) . . . . ?
C22 C21 N12 Dy1 14.4(5) . . . . ?
C22 N13 N14 C24 167.1(4) . . . . ?
C23 C22 N13 Dy1 163.9(3) . . . . ?
C23 C22 N13 N14 -1.5(6) . . . . ?
C24 C25 C26 C27 -178.7(4) . . . . ?
C24 C25 C29 C28 179.0(4) . . . . ?
C25 C24 N14 N13 -179.0(3) . . . . ?
C25 C24 O3 Dy1 177.6(3) . . . . ?
C25 C26 C27 N15 -0.3(7) . . . . ?
C26 C25 C29 C28 -2.3(7) . . . . ?
C26 C27 N15 C28 -2.6(8) . . . . ?
C29 C25 C26 C27 2.7(7) . . . . ?
C29 C28 N15 C27 3.0(8) . . . . ?
Dy1 N13 N14 C24 0.8(4) . . . . ?
N9 C11 C12 C13 -0.3(9) . . . . ?
N10 C14 O1 Dy1 5.2(6) . . . . ?
N11 C15 C17 C18 172.6(4) . . . . ?
N11 C15 C17 N12 -3.9(5) . . . . ?
N12 C17 C18 C19 1.3(7) . . . . ?
N12 C21 C22 C23 -179.9(4) . . . . ?
N12 C21 C22 N13 1.2(5) . . . . ?
N14 C24 C25 C26 23.8(6) . . . . ?
N14 C24 C25 C29 -157.6(4) . . . . ?
N14 C24 O3 Dy1 -2.3(6) . . . . ?
N15 C28 C29 C25 -0.5(8) . . . . ?
O1 C14 N10 N11 0.5(6) . . . . ?
O3 C24 C25 C26 -156.1(4) . . . . ?
O3 C24 C25 C29 22.5(6) . . . . ?
O3 C24 N14 N13 0.9(6) . . . . ?
