#------------------------------------------------------------------------------
#$Date: 2023-07-06 01:57:23 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713406.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_7713406
loop_
_publ_author_name
'Zhang, Ben'
'Zhou, Yang'
'Dong, Chang'
'Xiang, Yi'
'Shi, Yanbo'
'Zhang, Chennan'
'Yuan, Aihua'
'Zheng, Shaojun'
'Li, Zhaoyang'
'Zhang, Yi-Quan'
'Yang, Yong'
'Chen, Lei'
_publ_section_title
;
 Boosting mono-axial crystal field in stable high-coordinate Dy(III)
 single-ion magnets by substitution of phenoxy axial ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01318A
_journal_year                    2023
_chemical_formula_moiety         'C39 H40 Dy N7 O, 2(C24 H20 B), 0.85(C H2 Cl2)'
_chemical_formula_sum            'C87.85 H81.7 B2 Cl1.7 Dy N7 O'
_chemical_formula_weight         1495.989
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.308(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.136(8)
_cell_length_b                   13.581(5)
_cell_length_c                   27.587(11)
_cell_measurement_reflns_used    18295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.142
_cell_measurement_theta_min      2.533
_cell_volume                     7542(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85247
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             3085.488
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.5451
_refine_diff_density_min         -0.5128
_refine_diff_density_rms         0.0919
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             8.7760
_refine_ls_goodness_of_fit_ref   1.0501
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    153
_refine_ls_number_parameters     912
_refine_ls_number_reflns         14796
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.0498
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+2.1824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                11589
_reflns_number_total             14796
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt01318a2.cif
_cod_data_source_block           '[Dy(BPATPA)(dimethylPhO)]'
_cod_database_code               7713406
_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
2. Rigid bond restraints
 C84, C85
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C84 \\sim C85: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Fixed Sof: C88(0.85) H88a(0.85) H88b(0.85) Cl1(0.85) Cl2(0.85)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C13(H13a,H13b), C19(H19a,H19b), C20(H20a,H20b),
 C26(H26a,H26b), C88(H88a,H88b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
  C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77),
 C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
  C87(H87)
5.c Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C39(H39a,H39b,H39c)
;
_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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.727142(6) 0.842875(7) 0.595839(4) 0.03318(4) Uani 1.000000 . . .
N1 N 0.78937(11) 0.94741(14) 0.65852(8) 0.0412(5) Uani 1.000000 . . .
N2 N 0.65831(11) 0.98788(14) 0.62752(8) 0.0392(5) Uani 1.000000 . . .
N3 N 0.60815(11) 0.83837(14) 0.56750(9) 0.0431(5) Uani 1.000000 . . .
N4 N 0.66690(10) 0.79986(14) 0.67164(8) 0.0381(5) Uani 1.000000 . . .
N5 N 0.73737(10) 0.65458(13) 0.62079(8) 0.0373(5) Uani 1.000000 . . .
N6 N 0.73048(11) 0.72625(14) 0.52434(8) 0.0398(5) Uani 1.000000 . . .
N7 N 0.84488(11) 0.77441(14) 0.58890(8) 0.0407(5) Uani 1.000000 . . .
O1 O 0.74957(9) 0.95157(11) 0.54395(7) 0.0432(4) Uani 1.000000 . . .
B1 B 0.98208(16) 0.7042(2) 0.34930(12) 0.0423(8) Uani 1.000000 . . .
B2 B 0.54298(15) 0.3653(2) 0.64180(11) 0.0369(7) Uani 1.000000 . . .
C1 C 0.84454(14) 0.9215(2) 0.68392(10) 0.0486(7) Uani 1.000000 . . .
H1 H 0.86119(14) 0.8582(2) 0.67979(10) 0.0583(9) Uiso 1.000000 R . .
C2 C 0.87787(16) 0.9841(2) 0.71591(11) 0.0572(8) Uani 1.000000 . . .
H2 H 0.91599(16) 0.9634(2) 0.73264(11) 0.0687(10) Uiso 1.000000 R . .
C3 C 0.85318(17) 1.0773(2) 0.72227(12) 0.0628(9) Uani 1.000000 . . .
H3 H 0.87461(17) 1.1211(2) 0.74332(12) 0.0753(11) Uiso 1.000000 R . .
C4 C 0.79627(16) 1.1055(2) 0.69712(11) 0.0554(8) Uani 1.000000 . . .
H4 H 0.77873(16) 1.1682(2) 0.70136(11) 0.0665(10) Uiso 1.000000 R . .
C5 C 0.76548(14) 1.03964(18) 0.66548(10) 0.0437(7) Uani 1.000000 . . .
C6 C 0.70677(14) 1.07042(17) 0.63475(11) 0.0465(7) Uani 1.000000 . . .
H6a H 0.72191(14) 1.09250(17) 0.60344(11) 0.0558(9) Uiso 1.000000 R . .
H6b H 0.68472(14) 1.12530(17) 0.65012(11) 0.0558(9) Uiso 1.000000 R . .
C7 C 0.60935(14) 1.01303(18) 0.58842(11) 0.0465(7) Uani 1.000000 . . .
H7a H 0.57752(14) 1.05993(18) 0.60069(11) 0.0558(8) Uiso 1.000000 R . .
H7b H 0.63219(14) 1.04392(18) 0.56183(11) 0.0558(8) Uiso 1.000000 R . .
C8 C 0.57281(14) 0.92259(19) 0.56989(11) 0.0462(7) Uani 1.000000 . . .
C9 C 0.50664(16) 0.9264(2) 0.55474(13) 0.0687(10) Uani 1.000000 . . .
H9 H 0.48305(16) 0.9851(2) 0.55661(13) 0.0824(12) Uiso 1.000000 R . .
C10 C 0.47595(17) 0.8423(3) 0.53683(15) 0.0818(12) Uani 1.000000 . . .
H10 H 0.43189(17) 0.8443(3) 0.52598(15) 0.0982(14) Uiso 1.000000 R . .
C11 C 0.51136(16) 0.7555(2) 0.53523(13) 0.0662(9) Uani 1.000000 . . .
H11 H 0.49153(16) 0.6977(2) 0.52408(13) 0.0794(11) Uiso 1.000000 R . .
C12 C 0.57661(14) 0.7568(2) 0.55052(11) 0.0522(8) Uani 1.000000 . . .
H12 H 0.60060(14) 0.6984(2) 0.54916(11) 0.0626(9) Uiso 1.000000 R . .
C13 C 0.62354(15) 0.9678(2) 0.67356(11) 0.0525(8) Uani 1.000000 . . .
H13a H 0.63205(15) 1.0223(2) 0.69558(11) 0.0629(9) Uiso 1.000000 R . .
H13b H 0.57611(15) 0.9663(2) 0.66660(11) 0.0629(9) Uiso 1.000000 R . .
C14 C 0.64272(13) 0.87366(18) 0.69911(10) 0.0404(6) Uani 1.000000 . . .
C15 C 0.62868(14) 0.8614(2) 0.74740(11) 0.0507(7) Uani 1.000000 . . .
H15 H 0.61275(14) 0.9138(2) 0.76550(11) 0.0609(9) Uiso 1.000000 R . .
C16 C 0.63867(15) 0.7700(2) 0.76853(11) 0.0584(8) Uani 1.000000 . . .
H16 H 0.63111(15) 0.7608(2) 0.80135(11) 0.0701(10) Uiso 1.000000 R . .
C17 C 0.66004(15) 0.6921(2) 0.74028(11) 0.0544(8) Uani 1.000000 . . .
H17 H 0.66515(15) 0.6296(2) 0.75355(11) 0.0653(9) Uiso 1.000000 R . .
C18 C 0.67356(13) 0.70903(18) 0.69231(10) 0.0418(6) Uani 1.000000 . . .
C19 C 0.68840(15) 0.62653(18) 0.65791(11) 0.0486(8) Uani 1.000000 . . .
H19a H 0.64744(15) 0.60605(18) 0.64169(11) 0.0583(9) Uiso 1.000000 R . .
H19b H 0.70554(15) 0.57077(18) 0.67627(11) 0.0583(9) Uiso 1.000000 R . .
C20 C 0.73186(15) 0.58492(17) 0.57883(10) 0.0462(7) Uani 1.000000 . . .
H20a H 0.76334(15) 0.53171(17) 0.58414(10) 0.0555(9) Uiso 1.000000 R . .
H20b H 0.68769(15) 0.55640(17) 0.57822(10) 0.0555(9) Uiso 1.000000 R . .
C21 C 0.74411(13) 0.62962(17) 0.53050(10) 0.0387(6) Uani 1.000000 . . .
C22 C 0.76414(18) 0.5719(2) 0.49208(12) 0.0642(9) Uani 1.000000 . . .
H22 H 0.77455(18) 0.5060(2) 0.49721(12) 0.0770(11) Uiso 1.000000 R . .
C23 C 0.76871(19) 0.6113(2) 0.44674(13) 0.0745(10) Uani 1.000000 . . .
H23 H 0.78262(19) 0.5729(2) 0.42099(13) 0.0894(12) Uiso 1.000000 R . .
C24 C 0.75234(17) 0.7091(2) 0.43970(12) 0.0596(8) Uani 1.000000 . . .
H24 H 0.75324(17) 0.7373(2) 0.40899(12) 0.0715(10) Uiso 1.000000 R . .
C25 C 0.73484(15) 0.7632(2) 0.47902(11) 0.0509(7) Uani 1.000000 . . .
H25 H 0.72532(15) 0.8296(2) 0.47439(11) 0.0611(9) Uiso 1.000000 R . .
C26 C 0.80533(14) 0.64935(18) 0.64281(10) 0.0466(7) Uani 1.000000 . . .
H26a H 0.81502(14) 0.58195(18) 0.65221(10) 0.0560(8) Uiso 1.000000 R . .
H26b H 0.80742(14) 0.68979(18) 0.67179(10) 0.0560(8) Uiso 1.000000 R . .
C27 C 0.85629(13) 0.68406(18) 0.60808(10) 0.0407(6) Uani 1.000000 . . .
C28 C 0.91034(15) 0.6272(2) 0.59522(12) 0.0561(8) Uani 1.000000 . . .
H28 H 0.91685(15) 0.5650(2) 0.60856(12) 0.0673(10) Uiso 1.000000 R . .
C29 C 0.95388(17) 0.6644(3) 0.56260(14) 0.0713(10) Uani 1.000000 . . .
H29 H 0.99042(17) 0.6273(3) 0.55359(14) 0.0856(12) Uiso 1.000000 R . .
C30 C 0.94371(16) 0.7562(2) 0.54318(13) 0.0650(9) Uani 1.000000 . . .
H30 H 0.97322(16) 0.7825(2) 0.52119(13) 0.0779(11) Uiso 1.000000 R . .
C31 C 0.88864(15) 0.8086(2) 0.55703(12) 0.0532(8) Uani 1.000000 . . .
H31 H 0.88149(15) 0.8706(2) 0.54363(12) 0.0638(9) Uiso 1.000000 R . .
C32 C 0.75295(13) 1.02315(16) 0.51046(10) 0.0377(6) Uani 1.000000 . . .
C33 C 0.70278(14) 1.03309(18) 0.47499(11) 0.0471(7) Uani 1.000000 . . .
H33 H 0.66655(14) 0.99065(18) 0.47543(11) 0.0565(8) Uiso 1.000000 R . .
C34 C 0.70546(16) 1.1049(2) 0.43894(11) 0.0528(8) Uani 1.000000 . . .
H34 H 0.67156(16) 1.1091(2) 0.41557(11) 0.0633(9) Uiso 1.000000 R . .
C35 C 0.75847(17) 1.1699(2) 0.43778(11) 0.0545(8) Uani 1.000000 . . .
C36 C 0.7629(2) 1.2487(3) 0.39890(14) 0.0950(14) Uani 1.000000 . . .
H36a H 0.7220(6) 1.2506(15) 0.3803(7) 0.142(2) Uiso 1.000000 GR . .
H36b H 0.7705(14) 1.3116(4) 0.41393(14) 0.142(2) Uiso 1.000000 GR . .
H36c H 0.7989(9) 1.2338(12) 0.3779(6) 0.142(2) Uiso 1.000000 GR . .
C37 C 0.80748(15) 1.16144(19) 0.47350(11) 0.0508(7) Uani 1.000000 . . .
H37 H 0.84294(15) 1.20529(19) 0.47309(11) 0.0609(9) Uiso 1.000000 R . .
C38 C 0.80650(13) 1.08998(17) 0.51043(10) 0.0421(7) Uani 1.000000 . . .
C39 C 0.86226(16) 1.0854(2) 0.54742(12) 0.0631(9) Uani 1.000000 . . .
H39a H 0.8458(3) 1.0610(15) 0.5775(2) 0.0946(13) Uiso 1.000000 GR . .
H39b H 0.8963(5) 1.0423(13) 0.5361(4) 0.0946(13) Uiso 1.000000 GR . .
H39c H 0.8803(7) 1.1502(3) 0.5523(6) 0.0946(13) Uiso 1.000000 GR . .
C40 C 1.00008(14) 0.7176(2) 0.29189(11) 0.0479(7) Uani 1.000000 . . .
C41 C 1.03301(18) 0.6437(2) 0.26662(14) 0.0709(10) Uani 1.000000 . . .
H41 H 1.04832(18) 0.5886(2) 0.28353(14) 0.0851(12) Uiso 1.000000 R . .
C42 C 1.0438(2) 0.6497(3) 0.21657(16) 0.0925(13) Uani 1.000000 . . .
H42 H 1.0662(2) 0.5992(3) 0.20109(16) 0.1109(16) Uiso 1.000000 R . .
C43 C 1.0216(2) 0.7290(4) 0.19050(16) 0.0934(13) Uani 1.000000 . . .
H43 H 1.0284(2) 0.7327(4) 0.15732(16) 0.1121(16) Uiso 1.000000 R . .
C44 C 0.9894(2) 0.8025(3) 0.21372(14) 0.0823(11) Uani 1.000000 . . .
H44 H 0.9744(2) 0.8572(3) 0.19637(14) 0.0988(14) Uiso 1.000000 R . .
C45 C 0.97897(16) 0.7965(3) 0.26317(12) 0.0626(9) Uani 1.000000 . . .
H45 H 0.95667(16) 0.8480(3) 0.27795(12) 0.0751(10) Uiso 1.000000 R . .
C46 C 0.96201(13) 0.80953(18) 0.37529(10) 0.0404(6) Uani 1.000000 . . .
C47 C 1.00008(14) 0.8951(2) 0.36774(11) 0.0498(7) Uani 1.000000 . . .
H47 H 1.03494(14) 0.8921(2) 0.34624(11) 0.0598(9) Uiso 1.000000 R . .
C48 C 0.98771(16) 0.9835(2) 0.39105(12) 0.0561(8) Uani 1.000000 . . .
H48 H 1.01401(16) 1.0382(2) 0.38485(12) 0.0673(10) Uiso 1.000000 R . .
C49 C 0.93696(18) 0.9908(2) 0.42317(12) 0.0645(9) Uani 1.000000 . . .
H49 H 0.92804(18) 1.0503(2) 0.43842(12) 0.0773(11) Uiso 1.000000 R . .
C50 C 0.89938(17) 0.9082(2) 0.43241(12) 0.0630(9) Uani 1.000000 . . .
H50 H 0.86523(17) 0.9117(2) 0.45449(12) 0.0756(11) Uiso 1.000000 R . .
C51 C 0.91217(15) 0.8195(2) 0.40895(11) 0.0510(7) Uani 1.000000 . . .
H51 H 0.88633(15) 0.7649(2) 0.41612(11) 0.0612(9) Uiso 1.000000 R . .
C52 C 0.91973(13) 0.62514(19) 0.34811(10) 0.0435(7) Uani 1.000000 . . .
C53 C 0.85720(14) 0.6518(2) 0.32915(11) 0.0509(7) Uani 1.000000 . . .
H53 H 0.85002(14) 0.7171(2) 0.32031(11) 0.0610(9) Uiso 1.000000 R . .
C54 C 0.80515(16) 0.5848(3) 0.32294(12) 0.0624(9) Uani 1.000000 . . .
H54 H 0.76429(16) 0.6056(3) 0.31034(12) 0.0749(10) Uiso 1.000000 R . .
C55 C 0.81469(18) 0.4874(3) 0.33559(13) 0.0692(10) Uani 1.000000 . . .
H55 H 0.78044(18) 0.4420(3) 0.33154(13) 0.0830(12) Uiso 1.000000 R . .
C56 C 0.87493(18) 0.4587(2) 0.35410(15) 0.0755(11) Uani 1.000000 . . .
H56 H 0.88187(18) 0.3932(2) 0.36268(15) 0.0906(13) Uiso 1.000000 R . .
C57 C 0.92583(15) 0.5262(2) 0.36021(13) 0.0615(9) Uani 1.000000 . . .
H57 H 0.96626(15) 0.5042(2) 0.37310(13) 0.0739(11) Uiso 1.000000 R . .
C58 C 1.04026(17) 0.6368(2) 0.42976(13) 0.0608(9) Uani 1.000000 . . .
H58 H 0.99793(17) 0.6247(2) 0.44115(13) 0.0729(10) Uiso 1.000000 R . .
C59 C 1.04704(14) 0.66905(18) 0.38233(11) 0.0478(7) Uani 1.000000 . . .
C60 C 1.11287(15) 0.6839(2) 0.36836(14) 0.0615(9) Uani 1.000000 . . .
H60 H 1.12003(15) 0.7042(2) 0.33671(14) 0.0738(11) Uiso 1.000000 R . .
C61 C 1.16764(18) 0.6704(3) 0.39861(18) 0.0774(11) Uani 1.000000 . . .
H61 H 1.21015(18) 0.6816(3) 0.38733(18) 0.0929(13) Uiso 1.000000 R . .
C62 C 1.1590(2) 0.6407(2) 0.44458(17) 0.0728(11) Uani 1.000000 . . .
H62 H 1.1957(2) 0.6327(2) 0.46525(17) 0.0874(13) Uiso 1.000000 R . .
C63 C 1.0961(2) 0.6219(2) 0.46144(14) 0.0749(11) Uani 1.000000 . . .
H63 H 1.0904(2) 0.5999(2) 0.49299(14) 0.0899(13) Uiso 1.000000 R . .
C64 C 0.57613(13) 0.38127(18) 0.58853(10) 0.0383(6) Uani 1.000000 . . .
C65 C 0.56390(14) 0.46214(19) 0.55790(10) 0.0459(7) Uani 1.000000 . . .
H65 H 0.53610(14) 0.51195(19) 0.56857(10) 0.0551(8) Uiso 1.000000 R . .
C66 C 0.59137(16) 0.4712(2) 0.51245(12) 0.0596(8) Uani 1.000000 . . .
H66 H 0.58131(16) 0.5257(2) 0.49324(12) 0.0715(10) Uiso 1.000000 R . .
C67 C 0.63388(17) 0.3990(3) 0.49561(12) 0.0657(9) Uani 1.000000 . . .
H67 H 0.65285(17) 0.4052(3) 0.46534(12) 0.0788(11) Uiso 1.000000 R . .
C68 C 0.64769(15) 0.3179(2) 0.52426(12) 0.0588(8) Uani 1.000000 . . .
H68 H 0.67632(15) 0.2692(2) 0.51351(12) 0.0705(10) Uiso 1.000000 R . .
C69 C 0.61873(14) 0.3093(2) 0.56906(11) 0.0483(7) Uani 1.000000 . . .
H69 H 0.62777(14) 0.2532(2) 0.58738(11) 0.0580(9) Uiso 1.000000 R . .
C70 C 0.50352(13) 0.25757(18) 0.64042(10) 0.0406(6) Uani 1.000000 . . .
C71 C 0.46176(15) 0.2322(2) 0.60137(12) 0.0552(8) Uani 1.000000 . . .
H71 H 0.45994(15) 0.2735(2) 0.57447(12) 0.0662(9) Uiso 1.000000 R . .
C72 C 0.42251(17) 0.1472(2) 0.60100(15) 0.0685(10) Uani 1.000000 . . .
H72 H 0.39422(17) 0.1344(2) 0.57464(15) 0.0821(12) Uiso 1.000000 R . .
C73 C 0.42540(17) 0.0823(2) 0.63939(16) 0.0694(10) Uani 1.000000 . . .
H73 H 0.39890(17) 0.0262(2) 0.63944(16) 0.0833(12) Uiso 1.000000 R . .
C74 C 0.46792(16) 0.1021(2) 0.67726(14) 0.0606(9) Uani 1.000000 . . .
H74 H 0.47130(16) 0.0580(2) 0.70299(14) 0.0727(11) Uiso 1.000000 R . .
C75 C 0.50656(14) 0.18768(18) 0.67804(11) 0.0473(7) Uani 1.000000 . . .
H75 H 0.53528(14) 0.19877(18) 0.70435(11) 0.0567(9) Uiso 1.000000 R . .
C76 C 0.48851(14) 0.45521(18) 0.65179(10) 0.0417(6) Uani 1.000000 . . .
C77 C 0.42221(14) 0.4540(2) 0.63569(10) 0.0490(7) Uani 1.000000 . . .
H77 H 0.40652(14) 0.3985(2) 0.61932(10) 0.0588(9) Uiso 1.000000 R . .
C78 C 0.37860(16) 0.5316(2) 0.64294(12) 0.0635(9) Uani 1.000000 . . .
H78 H 0.33503(16) 0.5274(2) 0.63120(12) 0.0762(11) Uiso 1.000000 R . .
C79 C 0.3996(2) 0.6140(3) 0.66730(14) 0.0806(11) Uani 1.000000 . . .
H79 H 0.3703(2) 0.6655(3) 0.67286(14) 0.0967(14) Uiso 1.000000 R . .
C80 C 0.4644(2) 0.6198(2) 0.68344(14) 0.0782(11) Uani 1.000000 . . .
H80 H 0.4795(2) 0.6762(2) 0.69938(14) 0.0939(13) Uiso 1.000000 R . .
C81 C 0.50766(16) 0.5417(2) 0.67601(12) 0.0569(8) Uani 1.000000 . . .
H81 H 0.55122(16) 0.5470(2) 0.68764(12) 0.0683(10) Uiso 1.000000 R . .
C82 C 0.59964(15) 0.36540(17) 0.68547(11) 0.0440(7) Uani 1.000000 . . .
C83 C 0.58062(19) 0.3665(2) 0.73453(12) 0.0611(9) Uani 1.000000 . . .
H83 H 0.53563(19) 0.3690(2) 0.74135(12) 0.0733(11) Uiso 1.000000 R . .
C84 C 0.6265(3) 0.3640(2) 0.77293(15) 0.0830(12) Uani 1.000000 . U .
H84 H 0.6120(3) 0.3647(2) 0.80468(15) 0.0996(14) Uiso 1.000000 R . .
C85 C 0.6931(3) 0.3605(2) 0.76405(18) 0.0890(13) Uani 1.000000 . U .
H85 H 0.7238(3) 0.3575(2) 0.78974(18) 0.1068(16) Uiso 1.000000 R . .
C86 C 0.71462(19) 0.3613(2) 0.71691(17) 0.0762(12) Uani 1.000000 . . .
H86 H 0.75984(19) 0.3606(2) 0.71078(17) 0.0914(14) Uiso 1.000000 R . .
C87 C 0.66832(16) 0.36306(18) 0.67841(12) 0.0541(8) Uani 1.000000 . . .
H87 H 0.68368(16) 0.36268(18) 0.64688(12) 0.0649(10) Uiso 1.000000 R . .
C88 C 0.8204(2) 0.9585(3) 0.32293(15) 0.0745(12) Uani 0.850000 . . P
H88a H 0.8569(2) 0.9229(3) 0.33837(15) 0.0894(14) Uiso 0.850000 R . P
H88b H 0.8259(2) 1.0277(3) 0.33081(15) 0.0894(14) Uiso 0.850000 R . P
Cl1 Cl 0.82523(6) 0.94444(11) 0.26115(4) 0.0962(4) Uani 0.850000 . . P
Cl2 Cl 0.74696(6) 0.91759(10) 0.34671(5) 0.0924(4) Uani 0.850000 . . P
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Dy -0.12733 4.42924 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29728 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
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
N2 Dy1 N1 66.60(7) . . y
N3 Dy1 N1 132.73(7) . . y
N3 Dy1 N2 66.78(7) . . y
N4 Dy1 N1 78.68(7) . . y
N4 Dy1 N2 67.72(7) . . y
N4 Dy1 N3 77.13(7) . . y
N5 Dy1 N1 109.09(7) . . y
N5 Dy1 N2 133.50(6) . . y
N5 Dy1 N3 97.20(7) . . y
N5 Dy1 N4 66.17(6) . . y
N6 Dy1 N1 148.97(7) . . y
N6 Dy1 N2 140.15(7) . . y
N6 Dy1 N3 77.51(7) . . y
N6 Dy1 N4 121.69(7) . . y
N6 Dy1 N5 66.18(7) . . y
N7 Dy1 N1 79.09(7) . . y
N7 Dy1 N2 144.21(7) . . y
N7 Dy1 N3 148.18(7) . . y
N7 Dy1 N4 116.37(7) . . y
N7 Dy1 N5 66.59(6) . . y
N7 Dy1 N6 70.92(7) . . y
O1 Dy1 N1 87.77(7) . . y
O1 Dy1 N2 79.66(7) . . y
O1 Dy1 N3 91.34(7) . . y
O1 Dy1 N4 147.36(7) . . y
O1 Dy1 N5 146.34(6) . . y
O1 Dy1 N6 84.22(7) . . y
O1 Dy1 N7 89.45(7) . . y
C1 N1 Dy1 126.52(17) . . ?
C5 N1 Dy1 116.13(17) . . ?
C5 N1 C1 117.3(2) . . ?
C6 N2 Dy1 105.30(14) . . ?
C7 N2 Dy1 106.45(14) . . ?
C7 N2 C6 110.16(19) . . ?
C13 N2 Dy1 114.66(14) . . ?
C13 N2 C6 109.9(2) . . ?
C13 N2 C7 110.1(2) . . ?
C8 N3 Dy1 117.78(17) . . ?
C12 N3 Dy1 124.44(17) . . ?
C12 N3 C8 117.8(2) . . ?
C14 N4 Dy1 118.74(16) . . ?
C18 N4 Dy1 120.92(16) . . ?
C18 N4 C14 117.9(2) . . ?
C19 N5 Dy1 112.12(14) . . ?
C20 N5 Dy1 113.85(15) . . ?
C20 N5 C19 109.4(2) . . ?
C26 N5 Dy1 102.54(14) . . ?
C26 N5 C19 109.0(2) . . ?
C26 N5 C20 109.7(2) . . ?
C21 N6 Dy1 121.25(17) . . ?
C25 N6 Dy1 119.45(16) . . ?
C25 N6 C21 117.4(2) . . ?
C27 N7 Dy1 116.72(17) . . ?
C31 N7 Dy1 123.16(18) . . ?
C31 N7 C27 117.5(2) . . ?
C32 O1 Dy1 170.54(17) . . ?
C46 B1 C40 112.6(2) . . ?
C52 B1 C40 103.7(2) . . ?
C52 B1 C46 112.2(2) . . ?
C59 B1 C40 112.0(2) . . ?
C59 B1 C46 102.1(2) . . ?
C59 B1 C52 114.6(2) . . ?
C70 B2 C64 107.4(2) . . ?
C76 B2 C64 109.5(2) . . ?
C76 B2 C70 109.4(2) . . ?
C82 B2 C64 111.5(2) . . ?
C82 B2 C70 109.9(2) . . ?
C82 B2 C76 109.1(2) . . ?
C2 C1 N1 123.5(3) . . ?
C3 C2 C1 118.4(3) . . ?
C4 C3 C2 119.4(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 N1 122.0(3) . . ?
C6 C5 N1 117.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C5 C6 N2 111.7(2) . . ?
C8 C7 N2 111.6(2) . . ?
C7 C8 N3 116.8(2) . . ?
C9 C8 N3 121.4(3) . . ?
C9 C8 C7 121.8(2) . . ?
C10 C9 C8 119.6(3) . . ?
C11 C10 C9 119.3(3) . . ?
C12 C11 C10 118.2(3) . . ?
C11 C12 N3 123.7(3) . . ?
C14 C13 N2 115.7(2) . . ?
C13 C14 N4 117.3(2) . . ?
C15 C14 N4 122.4(2) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 118.9(3) . . ?
C17 C16 C15 119.4(3) . . ?
C18 C17 C16 118.9(3) . . ?
C17 C18 N4 122.2(2) . . ?
C19 C18 N4 115.4(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 N5 112.8(2) . . ?
C21 C20 N5 115.0(2) . . ?
C20 C21 N6 118.1(2) . . ?
C22 C21 N6 121.0(3) . . ?
C22 C21 C20 120.7(2) . . ?
C23 C22 C21 120.4(3) . . ?
C24 C23 C22 119.0(3) . . ?
C25 C24 C23 118.1(3) . . ?
C24 C25 N6 124.0(3) . . ?
C27 C26 N5 111.2(2) . . ?
C26 C27 N7 115.0(2) . . ?
C28 C27 N7 122.1(3) . . ?
C28 C27 C26 122.8(2) . . ?
C29 C28 C27 118.8(3) . . ?
C30 C29 C28 120.1(3) . . ?
C31 C30 C29 118.4(3) . . ?
C30 C31 N7 123.2(3) . . ?
C33 C32 O1 120.3(2) . . ?
C38 C32 O1 121.1(2) . . ?
C38 C32 C33 118.6(2) . . ?
C34 C33 C32 121.9(3) . . ?
C35 C34 C33 120.3(3) . . ?
C36 C35 C34 121.5(3) . . ?
C37 C35 C34 117.9(3) . . ?
C37 C35 C36 120.6(3) . . ?
C38 C37 C35 123.4(3) . . ?
C37 C38 C32 117.9(3) . . ?
C39 C38 C32 122.2(2) . . ?
C39 C38 C37 119.9(3) . . ?
C41 C40 B1 121.3(3) . . ?
C45 C40 B1 124.2(3) . . ?
C45 C40 C41 114.3(3) . . ?
C42 C41 C40 122.3(4) . . ?
C43 C42 C41 120.5(4) . . ?
C44 C43 C42 119.1(4) . . ?
C45 C44 C43 120.3(4) . . ?
C44 C45 C40 123.6(3) . . ?
C47 C46 B1 120.6(2) . . ?
C51 C46 B1 124.2(2) . . ?
C51 C46 C47 114.9(2) . . ?
C48 C47 C46 122.7(3) . . ?
C49 C48 C47 120.4(3) . . ?
C50 C49 C48 118.7(3) . . ?
C51 C50 C49 120.6(3) . . ?
C50 C51 C46 122.6(3) . . ?
C53 C52 B1 121.1(2) . . ?
C57 C52 B1 124.1(3) . . ?
C57 C52 C53 114.4(3) . . ?
C54 C53 C52 122.9(3) . . ?
C55 C54 C53 119.6(3) . . ?
C56 C55 C54 119.1(3) . . ?
C57 C56 C55 120.5(3) . . ?
C56 C57 C52 123.4(3) . . ?
C63 C58 C59 122.0(3) . . ?
C58 C59 B1 121.2(3) . . ?
C60 C59 B1 123.3(3) . . ?
C60 C59 C58 114.7(3) . . ?
C61 C60 C59 124.2(4) . . ?
C62 C61 C60 119.4(4) . . ?
C63 C62 C61 120.8(4) . . ?
C62 C63 C58 119.0(4) . . ?
C65 C64 B2 124.9(2) . . ?
C69 C64 B2 120.8(2) . . ?
C69 C64 C65 114.3(3) . . ?
C66 C65 C64 123.0(3) . . ?
C67 C66 C65 120.1(3) . . ?
C68 C67 C66 119.3(3) . . ?
C69 C68 C67 119.7(3) . . ?
C68 C69 C64 123.6(3) . . ?
C71 C70 B2 120.9(2) . . ?
C75 C70 B2 124.3(3) . . ?
C75 C70 C71 114.7(3) . . ?
C72 C71 C70 122.7(3) . . ?
C73 C72 C71 120.5(3) . . ?
C74 C73 C72 118.6(3) . . ?
C75 C74 C73 121.0(3) . . ?
C74 C75 C70 122.3(3) . . ?
C77 C76 B2 124.5(2) . . ?
C81 C76 B2 121.1(3) . . ?
C81 C76 C77 114.3(3) . . ?
C78 C77 C76 123.2(3) . . ?
C79 C78 C77 120.2(3) . . ?
C80 C79 C78 119.2(3) . . ?
C81 C80 C79 120.1(3) . . ?
C80 C81 C76 122.9(3) . . ?
C83 C82 B2 120.2(3) . . ?
C87 C82 B2 124.8(3) . . ?
C87 C82 C83 115.0(3) . . ?
C84 C83 C82 122.6(4) . . ?
C85 C84 C83 120.1(4) . . ?
C86 C85 C84 119.9(4) . . ?
C87 C86 C85 119.9(4) . . ?
C86 C87 C82 122.6(3) . . ?
Cl2 C88 Cl1 114.2(2) . . ?
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 N1 2.545(2) . y
Dy1 N2 2.573(2) . y
Dy1 N3 2.504(2) . y
Dy1 N4 2.510(2) . y
Dy1 N5 2.655(2) . y
Dy1 N6 2.532(2) . y
Dy1 N7 2.558(2) . y
Dy1 O1 2.1121(17) . y
N1 C1 1.347(3) . ?
N1 C5 1.357(3) . ?
N2 C6 1.496(3) . ?
N2 C7 1.485(3) . ?
N2 C13 1.489(3) . ?
N3 C8 1.349(3) . ?
N3 C12 1.355(3) . ?
N4 C14 1.354(3) . ?
N4 C18 1.364(3) . ?
N5 C19 1.487(3) . ?
N5 C20 1.497(3) . ?
N5 C26 1.486(4) . ?
N6 C21 1.351(3) . ?
N6 C25 1.352(3) . ?
N7 C27 1.354(3) . ?
N7 C31 1.342(3) . ?
O1 C32 1.344(3) . ?
B1 C40 1.643(4) . ?
B1 C46 1.654(4) . ?
B1 C52 1.652(4) . ?
B1 C59 1.648(4) . ?
B2 C64 1.642(4) . ?
B2 C70 1.665(4) . ?
B2 C76 1.668(4) . ?
B2 C82 1.640(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.498(4) . ?
C7 C8 1.515(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.371(4) . ?
C13 C14 1.506(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.385(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.503(4) . ?
C20 C21 1.491(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.365(4) . ?
C23 C24 1.381(4) . ?
C24 C25 1.363(4) . ?
C26 C27 1.496(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.367(4) . ?
C29 C30 1.370(4) . ?
C30 C31 1.379(4) . ?
C32 C33 1.397(4) . ?
C32 C38 1.409(3) . ?
C33 C34 1.394(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.520(4) . ?
C35 C37 1.383(4) . ?
C37 C38 1.407(4) . ?
C38 C39 1.501(4) . ?
C40 C41 1.398(4) . ?
C40 C45 1.394(4) . ?
C41 C42 1.405(5) . ?
C42 C43 1.365(6) . ?
C43 C44 1.359(6) . ?
C44 C45 1.387(5) . ?
C46 C47 1.410(4) . ?
C46 C51 1.389(4) . ?
C47 C48 1.388(4) . ?
C48 C49 1.371(4) . ?
C49 C50 1.381(4) . ?
C50 C51 1.394(4) . ?
C52 C53 1.400(4) . ?
C52 C57 1.389(4) . ?
C53 C54 1.396(4) . ?
C54 C55 1.380(5) . ?
C55 C56 1.362(5) . ?
C56 C57 1.383(4) . ?
C58 C59 1.389(4) . ?
C58 C63 1.423(5) . ?
C59 C60 1.403(4) . ?
C60 C61 1.380(5) . ?
C61 C62 1.346(5) . ?
C62 C63 1.382(5) . ?
C64 C65 1.404(4) . ?
C64 C69 1.414(4) . ?
C65 C66 1.387(4) . ?
C66 C67 1.389(5) . ?
C67 C68 1.380(5) . ?
C68 C69 1.383(4) . ?
C70 C71 1.395(4) . ?
C70 C75 1.407(4) . ?
C71 C72 1.399(4) . ?
C72 C73 1.378(5) . ?
C73 C74 1.362(5) . ?
C74 C75 1.399(4) . ?
C76 C77 1.397(4) . ?
C76 C81 1.401(4) . ?
C77 C78 1.389(4) . ?
C78 C79 1.368(5) . ?
C79 C80 1.372(5) . ?
C80 C81 1.391(4) . ?
C82 C83 1.415(4) . ?
C82 C87 1.401(4) . ?
C83 C84 1.390(5) . ?
C84 C85 1.369(6) . ?
C85 C86 1.380(6) . ?
C86 C87 1.397(5) . ?
C88 Cl1 1.720(4) . ?
C88 Cl2 1.724(4) . ?
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C84 C85 0.0100 0.1429 0.0024
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C84 C85 0.0100
