#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:46:19 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704799.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_7704799
loop_
_publ_author_name
'Jin, Chaoyi'
'Li, Xiao-Lei'
'Liu, Zhiliang'
'Mansikkamäki, Akseli'
'Tang, Jinkui'
_publ_section_title
;
 An investigation into the magnetic interactions in a series of
 Dy₂ single-molecule magnets.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10477
_journal_page_last               10485
_journal_paper_doi               10.1039/d0dt01926g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H44 Dy2 F3 N8 O12, Cl, 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H65 Cl Dy2 F3 N11 O15'
_chemical_formula_weight         1465.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.191(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6969(6)
_cell_length_b                   15.0291(5)
_cell_length_c                   22.5627(7)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.95
_cell_measurement_theta_min      3.99
_cell_volume                     5556.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32439
_diffrn_reflns_theta_full        58.98
_diffrn_reflns_theta_max         58.98
_diffrn_reflns_theta_min         2.70
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    15.409
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+22.6488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                6808
_reflns_number_total             7969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01926g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7704799--7704801.cif.

 Adding full bibliography for 7704799--7704801.cif.
;
_cod_database_code               7704799
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 C24-H4
 1.926501 with sigma of 0.02
 Dy1-H4
 3.086573 with sigma of 0.02
 C36-H6
 1.924807 with sigma of 0.02
 Dy2-H6
 3.130226 with sigma of 0.02
 C10-H10
 1.93612 with sigma of 0.02
 Dy1-H10
 3.163864 with sigma of 0.02
 C30-H11
 1.937572 with sigma of 0.02
 Dy2-H11
 3.032706 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B),
 C36(H36A,H36B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C11(H11A), C14(H14), C19(H19), C26(H26), C27(H27), C28(H28),
 C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C41(H41), C42(H42), C46(H46),
  C47(H47)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.21460(2) 0.41516(2) 0.560588(15) 0.01705(12) Uani 1 d . . D .
Dy2 Dy 0.28146(2) 0.53678(2) 0.429010(16) 0.01983(13) Uani 1 d . . D .
Cl1 Cl 0.06866(11) 0.21784(13) 0.38276(7) 0.0389(4) Uani 1 d . . . .
F1 F 0.3205(3) 0.7142(3) 0.6627(2) 0.0613(14) Uani 1 d . . . .
F2 F 0.4244(3) 0.6697(4) 0.6475(3) 0.091(2) Uani 1 d . . . .
F3 F 0.3476(5) 0.7695(4) 0.5873(2) 0.099(2) Uani 1 d . . . .
O1 O 0.3252(2) 0.4431(3) 0.51751(17) 0.0179(9) Uani 1 d . . . .
O2 O 0.1671(2) 0.4954(3) 0.46449(17) 0.0168(9) Uani 1 d . . . .
O3 O 0.2050(3) 0.4239(3) 0.65457(18) 0.0231(10) Uani 1 d . . . .
O4 O 0.0811(2) 0.3428(3) 0.5319(2) 0.0234(10) Uani 1 d . . D .
H4 H 0.0340(10) 0.3685(14) 0.524(3) 0.035 Uiso 1 d . . DR .
O5 O 0.3215(3) 0.6617(3) 0.40089(19) 0.0270(10) Uani 1 d . . . .
O6 O 0.2299(3) 0.3930(3) 0.38210(18) 0.0242(10) Uani 1 d . . D .
H6 H 0.228(2) 0.3418(14) 0.4009(13) 0.036 Uiso 1 d . . DR .
O7 O 0.2870(3) 0.5523(3) 0.60068(19) 0.0236(10) Uani 1 d . . . .
O8 O 0.2763(3) 0.6355(3) 0.51412(19) 0.0249(10) Uani 1 d . . . .
O9 O 0.2331(3) 0.3661(3) 0.7709(2) 0.0330(11) Uani 1 d . . . .
O10 O 0.2066(2) 0.3018(3) 0.47976(18) 0.0220(10) Uani 1 d . . D .
H10 H 0.1655(16) 0.280(2) 0.4466(15) 0.033 Uiso 1 d . . DR .
O11 O 0.3811(3) 0.4764(3) 0.39115(18) 0.0253(10) Uani 1 d . . D .
H11 H 0.4341(7) 0.484(4) 0.4087(15) 0.038 Uiso 1 d . . DR .
O12 O 0.3038(3) 0.7975(3) 0.3252(2) 0.0405(13) Uani 1 d . . . .
O13 O 0.2970(4) 0.0172(5) 0.4801(4) 0.077(2) Uani 1 d . . . .
O14 O 0.4043(5) 0.0375(5) 0.6930(4) 0.096(3) Uani 1 d . . . .
O15 O 0.0780(5) 0.0225(5) 0.5906(5) 0.111(3) Uani 1 d . . . .
N1 N 0.1085(3) 0.5311(3) 0.5507(2) 0.0175(11) Uani 1 d . . . .
N2 N 0.0746(3) 0.5777(3) 0.4921(2) 0.0189(12) Uani 1 d . . . .
N3 N 0.2238(3) 0.2457(3) 0.6012(2) 0.0191(11) Uani 1 d . . . .
N4 N 0.4541(3) 0.5060(3) 0.5603(2) 0.0210(12) Uani 1 d . . . .
N5 N 0.3548(3) 0.3482(3) 0.6213(2) 0.0196(12) Uani 1 d . . . .
N6 N 0.4223(3) 0.5664(3) 0.5088(2) 0.0210(12) Uani 1 d . . . .
N7 N 0.2292(3) 0.5254(4) 0.3004(2) 0.0272(13) Uani 1 d . . . .
N8 N 0.1426(3) 0.5961(3) 0.3643(2) 0.0217(12) Uani 1 d . . . .
N9 N 0.1987(4) -0.0882(4) 0.4417(3) 0.0404(16) Uani 1 d . . . .
N10 N 0.1355(4) -0.1127(5) 0.5964(3) 0.0485(18) Uani 1 d . . . .
N11 N 0.4989(5) -0.0423(5) 0.6709(4) 0.065(2) Uani 1 d . . . .
C1 C 0.1102(4) 0.5549(4) 0.4534(3) 0.0187(14) Uani 1 d . . . .
C2 C 0.0828(4) 0.5612(4) 0.5937(3) 0.0202(14) Uani 1 d . . . .
H2 H 0.0445 0.6086 0.5810 0.024 Uiso 1 calc . . R .
C3 C 0.3992(4) 0.4489(4) 0.5599(3) 0.0193(14) Uani 1 d . . . .
C4 C 0.1648(4) 0.4617(4) 0.6853(3) 0.0196(14) Uani 1 d . . . .
C5 C 0.0866(4) 0.6027(4) 0.3909(3) 0.0202(14) Uani 1 d . . . .
C6 C 0.3803(4) 0.7204(4) 0.4180(3) 0.0231(15) Uani 1 d . . . .
C7 C 0.4680(4) 0.6361(4) 0.5161(3) 0.0230(15) Uani 1 d . . . .
H7 H 0.5169 0.6377 0.5531 0.028 Uiso 1 calc . . R .
C8 C 0.4205(4) 0.3828(4) 0.6133(3) 0.0204(14) Uani 1 d . . . .
C9 C 0.2972(4) 0.6191(4) 0.5728(3) 0.0242(15) Uani 1 d . . . .
C10 C 0.2613(4) 0.2269(4) 0.5059(3) 0.0236(15) Uani 1 d . . D .
H10A H 0.3185 0.2481 0.5241 0.028 Uiso 1 calc . . R .
H10B H 0.2563 0.1839 0.4713 0.028 Uiso 1 calc . . R .
C11 C 0.0128(4) 0.6463(4) 0.3606(3) 0.0244(15) Uani 1 d . . . .
H11A H -0.0267 0.6494 0.3797 0.029 Uiso 1 calc . . R .
C12 C 0.3664(4) 0.2821(4) 0.6633(3) 0.0216(14) Uani 1 d . . . .
C13 C 0.1062(4) 0.5304(4) 0.6582(3) 0.0218(15) Uani 1 d . . . .
C14 C 0.4995(4) 0.3575(4) 0.6506(3) 0.0245(15) Uani 1 d . . . .
H14 H 0.5451 0.3847 0.6454 0.029 Uiso 1 calc . . R .
C15 C 0.1775(4) 0.4341(4) 0.7489(3) 0.0240(15) Uani 1 d . . . .
C16 C 0.2400(4) 0.1816(4) 0.5574(3) 0.0269(15) Uani 1 d . . . .
H16A H 0.1911 0.1440 0.5369 0.032 Uiso 1 calc . . R .
H16B H 0.2856 0.1421 0.5826 0.032 Uiso 1 calc . . R .
C17 C 0.2895(4) 0.2427(4) 0.6658(3) 0.0222(14) Uani 1 d . . . .
H17A H 0.2995 0.1803 0.6808 0.027 Uiso 1 calc . . R .
H17B H 0.2726 0.2766 0.6963 0.027 Uiso 1 calc . . R .
C18 C 0.4519(4) 0.7115(4) 0.4736(3) 0.0244(15) Uani 1 d . . . .
C19 C -0.0016(4) 0.6852(4) 0.3013(3) 0.0315(17) Uani 1 d . . . .
H19 H -0.0499 0.7187 0.2804 0.038 Uiso 1 calc . . R .
C20 C 0.1256(4) 0.6294(4) 0.3051(3) 0.0253(15) Uani 1 d . . . .
C21 C 0.1873(4) 0.6113(4) 0.2761(3) 0.0245(15) Uani 1 d . . . .
H21A H 0.1600 0.6089 0.2289 0.029 Uiso 1 calc . . R .
H21B H 0.2279 0.6601 0.2872 0.029 Uiso 1 calc . . R .
C22 C 0.1439(4) 0.2256(4) 0.6065(3) 0.0244(15) Uani 1 d . . . .
H22A H 0.1394 0.2593 0.6427 0.029 Uiso 1 calc . . R .
H22B H 0.1409 0.1613 0.6151 0.029 Uiso 1 calc . . R .
C23 C 0.3746(4) 0.7959(5) 0.3797(3) 0.0287(16) Uani 1 d . . . .
C24 C 0.0747(4) 0.2502(4) 0.5457(3) 0.0228(14) Uani 1 d . . D .
H24A H 0.0765 0.2131 0.5100 0.027 Uiso 1 calc . . R .
H24B H 0.0221 0.2393 0.5504 0.027 Uiso 1 calc . . R .
C25 C 0.1738(4) 0.4480(5) 0.2756(3) 0.0331(17) Uani 1 d . . . .
H25A H 0.1988 0.4065 0.2542 0.040 Uiso 1 calc . . R .
H25B H 0.1217 0.4693 0.2430 0.040 Uiso 1 calc . . R .
C26 C 0.5099(4) 0.2912(5) 0.6956(3) 0.0312(17) Uani 1 d . . . .
H26 H 0.5634 0.2732 0.7226 0.037 Uiso 1 calc . . R .
C27 C 0.1349(4) 0.4710(5) 0.7820(3) 0.0336(18) Uani 1 d . . . .
H27 H 0.1433 0.4502 0.8238 0.040 Uiso 1 calc . . R .
C28 C 0.4432(4) 0.2515(4) 0.7013(3) 0.0251(15) Uani 1 d . . . .
H28 H 0.4496 0.2042 0.7307 0.030 Uiso 1 calc . . R .
C29 C 0.3019(4) 0.5164(5) 0.2831(3) 0.0319(17) Uani 1 d . . . .
H29A H 0.3295 0.5747 0.2877 0.038 Uiso 1 calc . . R .
H29B H 0.2845 0.4976 0.2379 0.038 Uiso 1 calc . . R .
C30 C 0.3603(4) 0.4496(5) 0.3250(3) 0.0341(18) Uani 1 d . . D .
H30A H 0.3350 0.3898 0.3178 0.041 Uiso 1 calc . . R .
H30B H 0.4101 0.4472 0.3150 0.041 Uiso 1 calc . . R .
C31 C 0.0790(4) 0.5393(5) 0.7549(3) 0.0338(17) Uani 1 d . . . .
H31 H 0.0508 0.5657 0.7788 0.041 Uiso 1 calc . . R .
C32 C 0.0649(4) 0.5683(5) 0.6947(3) 0.0314(17) Uani 1 d . . . .
H32 H 0.0266 0.6148 0.6768 0.038 Uiso 1 calc . . R .
C33 C 0.2523(5) 0.3378(5) 0.8351(3) 0.041(2) Uani 1 d . . . .
H33A H 0.2027 0.3159 0.8398 0.062 Uiso 1 calc . . GR .
H33B H 0.2744 0.3881 0.8642 0.062 Uiso 1 calc . . GR .
H33C H 0.2929 0.2900 0.8455 0.062 Uiso 1 calc . . GR .
C34 C 0.5127(4) 0.7786(5) 0.4886(3) 0.0346(17) Uani 1 d . . . .
H34 H 0.5602 0.7729 0.5265 0.042 Uiso 1 calc . . R .
C35 C 0.3471(6) 0.6946(5) 0.6176(4) 0.046(2) Uani 1 d . . . .
C36 C 0.1560(5) 0.3988(5) 0.3261(3) 0.0409(19) Uani 1 d . . D .
H36A H 0.1135 0.4304 0.3365 0.049 Uiso 1 calc . . R .
H36B H 0.1357 0.3384 0.3107 0.049 Uiso 1 calc . . R .
C37 C 0.4341(5) 0.8593(5) 0.3952(4) 0.0391(19) Uani 1 d . . . .
H37 H 0.4273 0.9096 0.3682 0.047 Uiso 1 calc . . R .
C38 C 0.0538(4) 0.6751(5) 0.2732(3) 0.0294(16) Uani 1 d . . . .
H38 H 0.0432 0.6993 0.2320 0.035 Uiso 1 calc . . R .
C39 C 0.2881(5) 0.8744(6) 0.2864(4) 0.055(2) Uani 1 d . . . .
H39A H 0.2331 0.8707 0.2532 0.083 Uiso 1 calc . . GR .
H39B H 0.3283 0.8786 0.2662 0.083 Uiso 1 calc . . GR .
H39C H 0.2921 0.9272 0.3129 0.083 Uiso 1 calc . . GR .
C40 C 0.2155(5) -0.0778(7) 0.6075(4) 0.066(3) Uani 1 d . . . .
H40A H 0.2548 -0.1022 0.6476 0.100 Uiso 1 calc . . GR .
H40B H 0.2146 -0.0128 0.6106 0.100 Uiso 1 calc . . GR .
H40C H 0.2315 -0.0946 0.5720 0.100 Uiso 1 calc . . GR .
C41 C 0.2753(6) -0.0589(6) 0.4625(4) 0.055(2) Uani 1 d . . . .
H41 H 0.3164 -0.1004 0.4638 0.066 Uiso 1 calc . . R .
C42 C 0.5050(5) 0.8510(5) 0.4503(4) 0.042(2) Uani 1 d . . . .
H42 H 0.5468 0.8948 0.4609 0.051 Uiso 1 calc . . R .
C43 C 0.1800(6) -0.1800(5) 0.4221(4) 0.061(3) Uani 1 d . . . .
H43A H 0.1422 -0.1820 0.3773 0.091 Uiso 1 calc . . GR .
H43B H 0.1548 -0.2086 0.4491 0.091 Uiso 1 calc . . GR .
H43C H 0.2304 -0.2114 0.4266 0.091 Uiso 1 calc . . GR .
C44 C 0.1244(6) -0.2078(6) 0.5939(5) 0.066(3) Uani 1 d . . . .
H44A H 0.1357 -0.2319 0.5577 0.098 Uiso 1 calc . . GR .
H44B H 0.0681 -0.2217 0.5885 0.098 Uiso 1 calc . . GR .
H44C H 0.1620 -0.2343 0.6338 0.098 Uiso 1 calc . . GR .
C45 C 0.1333(6) -0.0301(7) 0.4393(4) 0.062(3) Uani 1 d . . . .
H45A H 0.1214 -0.0382 0.4781 0.094 Uiso 1 calc . . GR .
H45B H 0.0845 -0.0442 0.4016 0.094 Uiso 1 calc . . GR .
H45C H 0.1493 0.0318 0.4368 0.094 Uiso 1 calc . . GR .
C46 C 0.0735(6) -0.0591(7) 0.5895(5) 0.061(3) Uani 1 d . . . .
H46 H 0.0223 -0.0853 0.5833 0.073 Uiso 1 calc . . R .
C47 C 0.4224(7) -0.0088(8) 0.6529(6) 0.081(3) Uani 1 d . . . .
H47 H 0.3831 -0.0196 0.6112 0.097 Uiso 1 calc . . R .
C48 C 0.5524(9) -0.0232(10) 0.7318(7) 0.121(5) Uani 1 d . . . U
H48A H 0.5283 0.0217 0.7509 0.181 Uiso 1 calc . . GR .
H48B H 0.6034 -0.0001 0.7301 0.181 Uiso 1 calc . . GR .
H48C H 0.5638 -0.0774 0.7578 0.181 Uiso 1 calc . . GR .
C49 C 0.5153(12) -0.0959(13) 0.6276(9) 0.177(8) Uani 1 d . . . U
H49A H 0.4638 -0.1166 0.5949 0.265 Uiso 1 calc . . GR .
H49B H 0.5475 -0.1473 0.6500 0.265 Uiso 1 calc . . GR .
H49C H 0.5460 -0.0620 0.6071 0.265 Uiso 1 calc . . GR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Dy1 N3 109.40(14) . . ?
O1 Dy1 N5 62.17(14) . . ?
O2 Dy1 O1 67.54(13) . . ?
O2 Dy1 O4 90.58(14) . . ?
O2 Dy1 O7 82.05(14) . . ?
O2 Dy1 O10 76.72(13) . . ?
O2 Dy1 N1 64.22(14) . . ?
O2 Dy1 N3 139.19(14) . . ?
O2 Dy1 N5 129.63(14) . . ?
O3 Dy1 O1 135.68(14) . . ?
O3 Dy1 O2 137.07(14) . . ?
O3 Dy1 O4 82.17(15) . . ?
O3 Dy1 O7 79.09(15) . . ?
O3 Dy1 O10 138.93(15) . . ?
O3 Dy1 N1 73.51(15) . . ?
O3 Dy1 N3 75.17(15) . . ?
O3 Dy1 N5 85.36(15) . . ?
O4 Dy1 O1 141.23(13) . . ?
O4 Dy1 O10 73.58(14) . . ?
O4 Dy1 N1 70.76(15) . . ?
O4 Dy1 N3 66.36(14) . . ?
O4 Dy1 N5 127.78(15) . . ?
O7 Dy1 O1 67.92(13) . . ?
O7 Dy1 O4 142.98(14) . . ?
O7 Dy1 O10 137.94(14) . . ?
O7 Dy1 N1 73.40(15) . . ?
O7 Dy1 N3 136.47(14) . . ?
O7 Dy1 N5 82.19(15) . . ?
O10 Dy1 O1 70.49(13) . . ?
O10 Dy1 N1 125.67(14) . . ?
O10 Dy1 N3 64.92(14) . . ?
O10 Dy1 N5 84.06(14) . . ?
N1 Dy1 O1 120.86(14) . . ?
N1 Dy1 N3 129.37(15) . . ?
N1 Dy1 N5 150.14(15) . . ?
N5 Dy1 N3 61.42(15) . . ?
O1 Dy2 O2 67.93(13) . . ?
O1 Dy2 O6 77.50(13) . . ?
O1 Dy2 O8 78.05(14) . . ?
O1 Dy2 O11 91.48(14) . . ?
O1 Dy2 N6 64.63(15) . . ?
O1 Dy2 N7 138.87(15) . . ?
O1 Dy2 N8 130.72(15) . . ?
O2 Dy2 N7 109.62(14) . . ?
O5 Dy2 O1 136.99(15) . . ?
O5 Dy2 O2 133.81(15) . . ?
O5 Dy2 O6 138.45(15) . . ?
O5 Dy2 O8 79.63(15) . . ?
O5 Dy2 O11 81.90(16) . . ?
O5 Dy2 N6 73.26(16) . . ?
O5 Dy2 N7 76.06(16) . . ?
O5 Dy2 N8 83.07(16) . . ?
O6 Dy2 O2 72.78(14) . . ?
O6 Dy2 O8 139.44(14) . . ?
O6 Dy2 N6 125.47(16) . . ?
O6 Dy2 N7 63.56(15) . . ?
O6 Dy2 N8 86.43(16) . . ?
O8 Dy2 O2 68.21(13) . . ?
O8 Dy2 N6 69.59(15) . . ?
O8 Dy2 N7 141.32(15) . . ?
O8 Dy2 N8 85.56(15) . . ?
O11 Dy2 O2 143.47(15) . . ?
O11 Dy2 O6 73.47(15) . . ?
O11 Dy2 O8 138.90(14) . . ?
O11 Dy2 N6 70.02(15) . . ?
O11 Dy2 N7 66.05(15) . . ?
O11 Dy2 N8 128.08(15) . . ?
N6 Dy2 O2 121.10(14) . . ?
N6 Dy2 N7 128.97(16) . . ?
N8 Dy2 O2 62.82(14) . . ?
N8 Dy2 N6 148.08(17) . . ?
N8 Dy2 N7 62.13(16) . . ?
Dy2 O1 Dy1 112.08(15) . . ?
C3 O1 Dy1 116.1(3) . . ?
C3 O1 Dy2 120.4(4) . . ?
Dy1 O2 Dy2 111.75(15) . . ?
C1 O2 Dy1 120.9(3) . . ?
C1 O2 Dy2 115.2(3) . . ?
C4 O3 Dy1 143.3(4) . . ?
C24 O4 Dy1 121.1(3) . . ?
C6 O5 Dy2 143.5(4) . . ?
C36 O6 Dy2 113.4(4) . . ?
C9 O7 Dy1 131.5(4) . . ?
C9 O8 Dy2 128.5(4) . . ?
C15 O9 C33 116.9(5) . . ?
C10 O10 Dy1 113.1(3) . . ?
C30 O11 Dy2 122.2(4) . . ?
C23 O12 C39 117.7(6) . . ?
N2 N1 Dy1 117.8(3) . . ?
C2 N1 Dy1 129.6(4) . . ?
C2 N1 N2 112.4(5) . . ?
C1 N2 N1 110.8(5) . . ?
C16 N3 Dy1 112.9(3) . . ?
C16 N3 C22 110.4(5) . . ?
C17 N3 Dy1 106.7(4) . . ?
C17 N3 C16 111.0(5) . . ?
C17 N3 C22 109.3(4) . . ?
C22 N3 Dy1 106.4(3) . . ?
C3 N4 N6 110.8(5) . . ?
C8 N5 Dy1 119.4(4) . . ?
C12 N5 Dy1 122.2(4) . . ?
C12 N5 C8 118.3(5) . . ?
N4 N6 Dy2 117.2(4) . . ?
C7 N6 Dy2 129.7(4) . . ?
C7 N6 N4 112.3(5) . . ?
C21 N7 Dy2 105.2(4) . . ?
C21 N7 C25 112.0(5) . . ?
C25 N7 Dy2 111.3(4) . . ?
C29 N7 Dy2 108.0(3) . . ?
C29 N7 C21 110.1(5) . . ?
C29 N7 C25 110.1(5) . . ?
C5 N8 Dy2 119.6(4) . . ?
C5 N8 C20 119.3(5) . . ?
C20 N8 Dy2 120.8(4) . . ?
C41 N9 C43 120.5(7) . . ?
C41 N9 C45 120.8(7) . . ?
C45 N9 C43 118.7(8) . . ?
C40 N10 C44 118.6(8) . . ?
C46 N10 C40 121.1(8) . . ?
C46 N10 C44 120.4(8) . . ?
C47 N11 C48 117.1(10) . . ?
C47 N11 C49 117.3(12) . . ?
C48 N11 C49 125.5(13) . . ?
O2 C1 N2 126.1(5) . . ?
O2 C1 C5 115.5(5) . . ?
N2 C1 C5 118.3(5) . . ?
N1 C2 C13 126.8(6) . . ?
O1 C3 C8 115.1(5) . . ?
N4 C3 O1 126.5(5) . . ?
N4 C3 C8 118.4(5) . . ?
O3 C4 C13 123.0(5) . . ?
O3 C4 C15 120.1(6) . . ?
C15 C4 C13 117.0(5) . . ?
N8 C5 C1 113.4(5) . . ?
N8 C5 C11 122.1(6) . . ?
C11 C5 C1 124.4(6) . . ?
O5 C6 C18 123.1(6) . . ?
O5 C6 C23 119.9(6) . . ?
C23 C6 C18 117.0(6) . . ?
N6 C7 C18 126.5(6) . . ?
N5 C8 C3 113.4(5) . . ?
N5 C8 C14 122.5(6) . . ?
C14 C8 C3 124.1(6) . . ?
O7 C9 O8 130.8(6) . . ?
O7 C9 C35 114.8(6) . . ?
O8 C9 C35 114.3(6) . . ?
O10 C10 C16 109.8(5) . . ?
C5 C11 C19 117.8(6) . . ?
N5 C12 C17 114.9(5) . . ?
N5 C12 C28 122.6(6) . . ?
C28 C12 C17 122.5(6) . . ?
C4 C13 C2 123.6(6) . . ?
C32 C13 C2 116.6(6) . . ?
C32 C13 C4 119.7(6) . . ?
C26 C14 C8 117.8(6) . . ?
O9 C15 C4 113.5(5) . . ?
C27 C15 O9 125.0(6) . . ?
C27 C15 C4 121.5(6) . . ?
N3 C16 C10 112.7(5) . . ?
N3 C17 C12 109.7(5) . . ?
C6 C18 C7 123.4(6) . . ?
C6 C18 C34 119.3(6) . . ?
C34 C18 C7 117.3(6) . . ?
C38 C19 C11 119.9(6) . . ?
N8 C20 C21 116.0(6) . . ?
N8 C20 C38 121.1(6) . . ?
C38 C20 C21 122.8(6) . . ?
N7 C21 C20 110.0(5) . . ?
N3 C22 C24 110.4(5) . . ?
O12 C23 C6 113.0(6) . . ?
C37 C23 O12 124.5(6) . . ?
C37 C23 C6 122.5(6) . . ?
O4 C24 C22 109.5(5) . . ?
N7 C25 C36 113.6(5) . . ?
C28 C26 C14 120.1(6) . . ?
C15 C27 C31 120.4(6) . . ?
C26 C28 C12 118.4(6) . . ?
N7 C29 C30 110.9(5) . . ?
O11 C30 C29 108.1(6) . . ?
C32 C31 C27 120.5(7) . . ?
C31 C32 C13 120.9(7) . . ?
C42 C34 C18 122.1(7) . . ?
F1 C35 F2 105.9(7) . . ?
F1 C35 F3 106.6(7) . . ?
F1 C35 C9 112.9(7) . . ?
F2 C35 C9 110.3(6) . . ?
F3 C35 F2 107.2(8) . . ?
F3 C35 C9 113.5(6) . . ?
O6 C36 C25 108.6(6) . . ?
C23 C37 C42 120.8(7) . . ?
C19 C38 C20 119.6(6) . . ?
O13 C41 N9 125.3(9) . . ?
C34 C42 C37 118.3(7) . . ?
O15 C46 N10 124.2(9) . . ?
O14 C47 N11 118.8(11) . . ?
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 O1 2.527(4) . ?
Dy1 O2 2.342(4) . ?
Dy1 O3 2.194(4) . ?
Dy1 O4 2.455(4) . ?
Dy1 O7 2.415(4) . ?
Dy1 O10 2.460(4) . ?
Dy1 N1 2.509(5) . ?
Dy1 N3 2.691(5) . ?
Dy1 N5 2.545(5) . ?
Dy2 O1 2.324(4) . ?
Dy2 O2 2.520(4) . ?
Dy2 O5 2.183(4) . ?
Dy2 O6 2.427(4) . ?
Dy2 O8 2.456(4) . ?
Dy2 O11 2.409(4) . ?
Dy2 N6 2.502(5) . ?
Dy2 N7 2.697(5) . ?
Dy2 N8 2.502(5) . ?
F1 C35 1.304(9) . ?
F2 C35 1.331(10) . ?
F3 C35 1.319(9) . ?
O1 C3 1.301(7) . ?
O2 C1 1.299(7) . ?
O3 C4 1.297(7) . ?
O4 C24 1.440(7) . ?
O5 C6 1.306(8) . ?
O6 C36 1.437(8) . ?
O7 C9 1.234(8) . ?
O8 C9 1.258(7) . ?
O9 C15 1.375(8) . ?
O9 C33 1.422(8) . ?
O10 C10 1.457(7) . ?
O11 C30 1.453(7) . ?
O12 C23 1.385(8) . ?
O12 C39 1.412(9) . ?
O13 C41 1.225(10) . ?
O14 C47 1.276(13) . ?
O15 C46 1.228(11) . ?
N1 N2 1.414(7) . ?
N1 C2 1.298(7) . ?
N2 C1 1.300(8) . ?
N3 C16 1.485(8) . ?
N3 C17 1.482(7) . ?
N3 C22 1.493(8) . ?
N4 N6 1.413(7) . ?
N4 C3 1.293(8) . ?
N5 C8 1.346(8) . ?
N5 C12 1.334(8) . ?
N6 C7 1.295(8) . ?
N7 C21 1.487(8) . ?
N7 C25 1.487(8) . ?
N7 C29 1.485(8) . ?
N8 C5 1.341(8) . ?
N8 C20 1.349(8) . ?
N9 C41 1.330(11) . ?
N9 C43 1.448(10) . ?
N9 C45 1.435(10) . ?
N10 C40 1.440(10) . ?
N10 C44 1.441(11) . ?
N10 C46 1.322(11) . ?
N11 C47 1.354(13) . ?
N11 C48 1.373(15) . ?
N11 C49 1.379(19) . ?
C1 C5 1.495(8) . ?
C2 C13 1.432(9) . ?
C3 C8 1.496(8) . ?
C4 C13 1.429(9) . ?
C4 C15 1.426(8) . ?
C5 C11 1.389(9) . ?
C6 C18 1.412(9) . ?
C6 C23 1.407(9) . ?
C7 C18 1.442(9) . ?
C8 C14 1.385(9) . ?
C9 C35 1.553(10) . ?
C10 C16 1.512(9) . ?
C11 C19 1.393(9) . ?
C12 C17 1.505(9) . ?
C12 C28 1.384(9) . ?
C13 C32 1.410(9) . ?
C14 C26 1.385(9) . ?
C15 C27 1.364(9) . ?
C18 C34 1.419(9) . ?
C19 C38 1.361(10) . ?
C20 C21 1.495(9) . ?
C20 C38 1.383(9) . ?
C22 C24 1.499(8) . ?
C23 C37 1.364(10) . ?
C25 C36 1.488(10) . ?
C26 C28 1.371(9) . ?
C27 C31 1.396(10) . ?
C29 C30 1.493(9) . ?
C31 C32 1.357(9) . ?
C34 C42 1.364(10) . ?
C37 C42 1.401(10) . ?
