#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:31:02 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715122.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_7715122
loop_
_publ_author_name
'Yao, Min-Xia'
'Gao, Yu-Qi'
'An, Zhong-Wu'
'Zhu, Dong-Mei'
_publ_section_title
;
 The effect of magnetic coupling along the magnetic axis on slow magnetic
 relaxation in DyIII complexes with D₅ₕ
 configuration based on an aggregation-induced-emission-active ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5133
_journal_page_last               5146
_journal_paper_doi               10.1039/d3dt04257j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C47 H38 Cl Dy N4 O3 P'
_chemical_formula_sum            'C47 H38 Cl Dy N4 O3 P'
_chemical_formula_weight         935.73
_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
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1506(3)
_cell_length_b                   10.3478(3)
_cell_length_c                   33.4047(8)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.48
_cell_volume                     4157.11(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33614
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.410
_diffrn_reflns_theta_min         2.673
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.938
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.6992.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0371
_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)+(0.0589P)²+2.8131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6567
_reflns_number_total             7591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04257j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7715118--7715122.cif.'
_cod_database_code               7715122
_shelx_shelxl_version_number     2014/7
_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_max   0.354
_shelx_estimated_absorpt_t_min   0.207
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 P1-C36A = P1-C36
 1.8 with sigma of 0.01
3. Rigid bond restraints
 C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C36A, C37A, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C42, C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C36)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C37A(H37A),
 C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), N2(H2A), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
6.c Fitted hexagon refined as free rotating group:
 C37A(C36A,C41A,C40A,C39A,C38A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.6033(3) 0.0827(3) 0.46299(12) 0.0276(8) Uani 1 1 d . . . . .
H1 H 0.5974 0.0311 0.4861 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6450(3) 0.0267(4) 0.43065(13) 0.0336(9) Uani 1 1 d . . . . .
H2 H 0.6651 -0.0620 0.4312 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6568(4) 0.1022(4) 0.39767(14) 0.0385(10) Uani 1 1 d . . . . .
H3 H 0.6890 0.0675 0.3757 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6211(4) 0.2297(4) 0.39689(13) 0.0360(9) Uani 1 1 d . . . . .
H4 H 0.6259 0.2824 0.3739 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5792(3) 0.2783(3) 0.42951(11) 0.0242(7) Uani 1 1 d . . . . .
C6 C 0.5397(3) 0.4140(3) 0.43158(11) 0.0236(7) Uani 1 1 d . . . . .
C7 C 0.4843(3) 0.6775(3) 0.37329(12) 0.0304(9) Uani 1 1 d . . . . .
H7 H 0.5063 0.6386 0.3499 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4414(3) 0.8081(4) 0.36899(12) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.4281(4) 0.8589(4) 0.32968(13) 0.0336(9) Uani 1 1 d . . . . .
H9 H 0.4526 0.8097 0.3086 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3803(3) 0.9784(4) 0.32073(12) 0.0340(9) Uani 1 1 d . . . . .
C11 C 0.3498(4) 1.0507(4) 0.35242(13) 0.0386(10) Uani 1 1 d . . . . .
H11 H 0.3168 1.1331 0.3468 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3662(3) 1.0062(4) 0.39171(13) 0.0339(9) Uani 1 1 d . . . . .
H12 H 0.3463 1.0596 0.4127 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4122(3) 0.8828(3) 0.40138(12) 0.0253(8) Uani 1 1 d . . . . .
C14 C 0.3673(3) 1.0255(4) 0.27763(13) 0.0341(9) Uani 1 1 d . . . . .
C15 C 0.4741(3) 1.0423(4) 0.26119(12) 0.0350(9) Uani 1 1 d . . . . .
C16 C 0.5578(4) 1.1172(5) 0.28241(15) 0.0485(11) Uani 1 1 d . . . . .
H16 H 0.5455 1.1574 0.3070 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6588(5) 1.1346(6) 0.2685(2) 0.0670(16) Uani 1 1 d . . . . .
H17 H 0.7135 1.1900 0.2826 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6796(5) 1.0702(6) 0.23370(19) 0.0670(16) Uani 1 1 d . . . . .
H18 H 0.7494 1.0798 0.2243 0.080 Uiso 1 1 calc R U . . .
C19 C 0.5991(5) 0.9933(6) 0.21321(17) 0.0600(14) Uani 1 1 d . . . . .
H19 H 0.6132 0.9492 0.1895 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4973(4) 0.9790(5) 0.22669(15) 0.0465(11) Uani 1 1 d . . . . .
H20 H 0.4424 0.9250 0.2121 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2687(4) 1.0520(4) 0.25580(13) 0.0348(9) Uani 1 1 d . . . . .
C22 C 0.1599(3) 1.0316(4) 0.27086(13) 0.0356(9) Uani 1 1 d . . . . .
C23 C 0.1336(4) 0.9173(5) 0.28991(16) 0.0512(12) Uani 1 1 d . . . . .
H23 H 0.1866 0.8494 0.2942 0.061 Uiso 1 1 calc R U . . .
C24 C 0.0307(5) 0.9034(6) 0.3024(2) 0.0729(18) Uani 1 1 d . . . . .
H24 H 0.0127 0.8248 0.3146 0.087 Uiso 1 1 calc R U . . .
C25 C -0.0459(5) 1.0015(7) 0.2973(2) 0.080(2) Uani 1 1 d . . . . .
H25 H -0.1156 0.9919 0.3067 0.096 Uiso 1 1 calc R U . . .
C26 C -0.0215(5) 1.1134(6) 0.2786(2) 0.0663(16) Uani 1 1 d . . . . .
H26 H -0.0743 1.1815 0.2749 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0799(4) 1.1269(5) 0.26519(15) 0.0443(11) Uani 1 1 d . . . . .
H27 H 0.0952 1.2041 0.2516 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2610(3) 1.1071(4) 0.21392(13) 0.0367(9) Uani 1 1 d . . . . .
C29 C 0.2186(5) 1.0321(6) 0.18088(16) 0.0609(14) Uani 1 1 d . . . . .
H29 H 0.1929 0.9470 0.1849 0.073 Uiso 1 1 calc R U . . .
C30 C 0.2136(5) 1.0809(8) 0.14178(18) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.1873 1.0283 0.1191 0.095 Uiso 1 1 calc R U . . .
C31 C 0.2473(5) 1.2065(8) 0.1363(2) 0.079(2) Uani 1 1 d . . . . .
H31 H 0.2425 1.2408 0.1097 0.095 Uiso 1 1 calc R U . . .
C32 C 0.2873(4) 1.2815(6) 0.1687(2) 0.0660(17) Uani 1 1 d . . . . .
H32 H 0.3096 1.3680 0.1648 0.079 Uiso 1 1 calc R U . . .
C33 C 0.2954(4) 1.2313(5) 0.20756(15) 0.0466(12) Uani 1 1 d . . . . .
H33 H 0.3251 1.2831 0.2300 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0822(4) 0.5829(5) 0.52135(14) 0.0480(12) Uani 1 1 d . . . . .
H34A H 0.1135 0.6707 0.5264 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1286 0.5217 0.5392 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0367(4) 0.4202(4) 0.46914(15) 0.0459(11) Uani 1 1 d . . . . .
H35A H 0.0817 0.3534 0.4852 0.055 Uiso 1 1 calc R U . . .
H35B H 0.0373 0.4015 0.4401 0.055 Uiso 1 1 calc R U . . .
C37A C -0.0118(13) 0.7967(8) 0.4496(5) 0.050(3) Uani 0.375(14) 1 d G U P A 2
H37A H -0.0583 0.7234 0.4435 0.060 Uiso 0.375(14) 1 calc R U P A 2
C36A C 0.1027(13) 0.7850(10) 0.4512(6) 0.044(3) Uani 0.375(14) 1 d DG U P A 2
C41A C 0.1707(9) 0.8923(13) 0.4601(5) 0.050(3) Uani 0.375(14) 1 d G U P A 2
H41A H 0.2490 0.8843 0.4612 0.060 Uiso 0.375(14) 1 calc R U P A 2
C40A C 0.1241(7) 1.0112(11) 0.4673(5) 0.054(3) Uani 0.375(14) 1 d G U P A 2
H40A H 0.1706 1.0845 0.4733 0.065 Uiso 0.375(14) 1 calc R U P A 2
C39A C 0.0096(8) 1.0229(9) 0.4656(5) 0.057(3) Uani 0.375(14) 1 d G U P A 2
H39A H -0.0222 1.1042 0.4706 0.069 Uiso 0.375(14) 1 calc R U P A 2
C38A C -0.0583(8) 0.9156(10) 0.4568(5) 0.053(3) Uani 0.375(14) 1 d G U P A 2
H38A H -0.1366 0.9236 0.4557 0.064 Uiso 0.375(14) 1 calc R U P A 2
C42 C 0.1573(4) 0.5539(4) 0.40570(13) 0.0385(9) Uani 1 1 d . U . . .
C43 C 0.2308(5) 0.4546(6) 0.40284(19) 0.0690(13) Uani 1 1 d . U . . .
H43 H 0.2830 0.4314 0.4256 0.083 Uiso 1 1 calc R U . . .
C44 C 0.2290(7) 0.3886(7) 0.3667(2) 0.0904(15) Uani 1 1 d . U . . .
H44 H 0.2808 0.3214 0.3641 0.109 Uiso 1 1 calc R U . . .
C45 C 0.1473(7) 0.4240(8) 0.3338(2) 0.0894(16) Uani 1 1 d . U . . .
H45 H 0.1399 0.3744 0.3096 0.107 Uiso 1 1 calc R U . . .
C46 C 0.0828(6) 0.5225(7) 0.33600(19) 0.0813(14) Uani 1 1 d . U . . .
H46 H 0.0336 0.5491 0.3128 0.098 Uiso 1 1 calc R U . . .
C47 C 0.0851(5) 0.5899(6) 0.37233(16) 0.0639(12) Uani 1 1 d . U . . .
H47 H 0.0363 0.6610 0.3739 0.077 Uiso 1 1 calc R U . . .
Dy1 Dy 0.47386(2) 0.67041(2) 0.47548(2) 0.02084(8) Uani 1 1 d . . . . .
N1 N 0.4955(3) 0.6091(3) 0.40592(9) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.5351(3) 0.4839(3) 0.39926(10) 0.0307(7) Uani 1 1 d . . . . .
H2A H 0.5541 0.4570 0.3762 0.037 Uiso 1 1 calc R U . . .
N3 N 0.5705(2) 0.2070(3) 0.46308(9) 0.0246(6) Uani 1 1 d . . . . .
N4 N 0.0841(3) 0.5475(3) 0.47893(10) 0.0358(8) Uani 1 1 d . . . . .
O1 O 0.5116(2) 0.4538(2) 0.46558(7) 0.0239(5) Uani 1 1 d . . . . .
O2 O 0.4282(2) 0.8425(2) 0.43885(8) 0.0268(6) Uani 1 1 d . . . . .
O3 O 0.2852(2) 0.6397(3) 0.47257(9) 0.0321(6) Uani 1 1 d . . . . .
P1 P 0.16621(7) 0.63062(9) 0.45366(3) 0.0276(2) Uani 1 1 d D . . . .
Cl1 Cl 0.68530(8) 0.73201(10) 0.49167(4) 0.0497(3) Uani 1 1 d . . . . .
C37 C -0.0094(10) 0.8047(9) 0.4400(4) 0.058(2) Uani 0.625(14) 1 d . U P A 1
H37 H -0.0560 0.7309 0.4396 0.069 Uiso 0.625(14) 1 calc R U P A 1
C38 C -0.0568(7) 0.9260(9) 0.4322(5) 0.066(2) Uani 0.625(14) 1 d . U P A 1
H38 H -0.1351 0.9338 0.4253 0.080 Uiso 0.625(14) 1 calc R U P A 1
C39 C 0.0092(7) 1.0352(8) 0.4344(4) 0.063(2) Uani 0.625(14) 1 d . U P A 1
H39 H -0.0234 1.1183 0.4299 0.076 Uiso 0.625(14) 1 calc R U P A 1
C40 C 0.1219(7) 1.0221(8) 0.4431(4) 0.056(2) Uani 0.625(14) 1 d . U P A 1
H40 H 0.1678 1.0969 0.4448 0.068 Uiso 0.625(14) 1 calc R U P A 1
C41 C 0.1701(8) 0.9015(9) 0.4493(4) 0.049(2) Uani 0.625(14) 1 d . U P A 1
H41 H 0.2488 0.8944 0.4543 0.058 Uiso 0.625(14) 1 calc R U P A 1
C36 C 0.1049(9) 0.7897(7) 0.4482(5) 0.043(2) Uani 0.625(14) 1 d D U P A 1
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'
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'
P P 0.2955 0.4335 '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
C2 C1 H1 118.6 . . ?
N3 C1 H1 118.6 . . ?
N3 C1 C2 122.9(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 123.0(3) . . ?
N3 C5 C4 122.8(3) . . ?
N3 C5 C6 114.2(3) . . ?
N2 C6 C5 117.7(3) . . ?
N2 C6 O1 124.5(3) . . ?
O1 C6 C5 117.8(3) . . ?
C8 C7 H7 117.0 . . ?
N1 C7 H7 117.0 . . ?
N1 C7 C8 126.1(4) . . ?
C9 C8 C7 115.8(4) . . ?
C9 C8 C13 120.2(3) . . ?
C13 C8 C7 124.0(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C14 118.7(4) . . ?
C11 C10 C14 123.5(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 116.9(3) . . ?
O2 C13 C8 122.6(3) . . ?
O2 C13 C12 120.5(3) . . ?
C15 C14 C10 114.4(3) . . ?
C21 C14 C10 123.3(4) . . ?
C21 C14 C15 122.3(4) . . ?
C16 C15 C14 119.3(4) . . ?
C20 C15 C14 122.8(4) . . ?
C20 C15 C16 117.7(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C14 C21 C22 123.6(4) . . ?
C14 C21 C28 121.2(4) . . ?
C22 C21 C28 115.2(3) . . ?
C23 C22 C21 122.8(4) . . ?
C27 C22 C21 119.6(4) . . ?
C27 C22 C23 117.6(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.0 . . ?
C26 C27 C22 121.9(5) . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C21 119.7(4) . . ?
C33 C28 C21 121.2(4) . . ?
C33 C28 C29 119.1(4) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.7(5) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 3_566 . ?
C35 C34 H34B 109.7 3_566 . ?
N4 C34 H34A 109.7 . . ?
N4 C34 H34B 109.7 . . ?
N4 C34 C35 110.0(4) . 3_566 ?
C34 C35 H35A 109.8 3_566 . ?
C34 C35 H35B 109.8 3_566 . ?
H35A C35 H35B 108.3 . . ?
N4 C35 C34 109.2(4) . 3_566 ?
N4 C35 H35A 109.8 . . ?
N4 C35 H35B 109.8 . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C36A P1 120.5(9) . . ?
C41A C36A C37A 120.0 . . ?
C41A C36A P1 118.0(9) . . ?
C36A C41A H41A 120.0 . . ?
C36A C41A C40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C43 C42 P1 116.1(4) . . ?
C47 C42 C43 119.7(5) . . ?
C47 C42 P1 124.2(4) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(6) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 118.0(7) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(6) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.2(6) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
N1 Dy1 Dy1 97.51(7) . 3_666 ?
N1 Dy1 N3 163.32(10) . 3_666 ?
N1 Dy1 Cl1 91.36(8) . . ?
N3 Dy1 Dy1 98.79(7) 3_666 3_666 ?
N3 Dy1 Cl1 91.52(7) 3_666 . ?
O1 Dy1 Dy1 33.22(6) . 3_666 ?
O1 Dy1 Dy1 32.97(6) 3_666 3_666 ?
O1 Dy1 N1 64.30(9) . . ?
O1 Dy1 N1 130.48(9) 3_666 . ?
O1 Dy1 N3 65.93(9) 3_666 3_666 ?
O1 Dy1 N3 131.88(9) . 3_666 ?
O1 Dy1 O1 66.19(10) . 3_666 ?
O1 Dy1 Cl1 90.34(7) 3_666 . ?
O1 Dy1 Cl1 93.22(7) . . ?
O2 Dy1 Dy1 169.72(7) . 3_666 ?
O2 Dy1 N1 74.58(10) . . ?
O2 Dy1 N3 88.81(9) . 3_666 ?
O2 Dy1 O1 154.41(9) . 3_666 ?
O2 Dy1 O1 138.27(9) . . ?
O2 Dy1 O3 85.26(10) . . ?
O2 Dy1 Cl1 94.59(7) . . ?
O3 Dy1 Dy1 89.68(7) . 3_666 ?
O3 Dy1 N1 99.49(11) . . ?
O3 Dy1 N3 77.16(10) . 3_666 ?
O3 Dy1 O1 94.39(9) . . ?
O3 Dy1 O1 85.10(9) . 3_666 ?
O3 Dy1 Cl1 168.68(8) . . ?
Cl1 Dy1 Dy1 92.12(2) . 3_666 ?
C7 N1 Dy1 130.1(3) . . ?
C7 N1 N2 111.6(3) . . ?
N2 N1 Dy1 118.1(2) . . ?
C6 N2 N1 110.9(3) . . ?
C6 N2 H2A 124.5 . . ?
N1 N2 H2A 124.5 . . ?
C1 N3 C5 117.3(3) . . ?
C1 N3 Dy1 125.2(2) . 3_666 ?
C5 N3 Dy1 116.6(2) . 3_666 ?
C34 N4 P1 117.4(3) . . ?
C35 N4 C34 112.5(3) . . ?
C35 N4 P1 127.5(3) . . ?
C6 O1 Dy1 120.8(2) . . ?
C6 O1 Dy1 124.4(2) . 3_666 ?
Dy1 O1 Dy1 113.81(10) . 3_666 ?
C13 O2 Dy1 141.8(2) . . ?
P1 O3 Dy1 157.35(18) . . ?
C36A P1 C42 113.1(7) . . ?
C42 P1 C36 110.2(5) . . ?
N4 P1 C36A 101.8(7) . . ?
N4 P1 C42 105.43(19) . . ?
N4 P1 C36 104.9(4) . . ?
O3 P1 C36A 110.6(6) . . ?
O3 P1 C42 109.87(18) . . ?
O3 P1 N4 115.97(18) . . ?
O3 P1 C36 110.2(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(8) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(8) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(7) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(8) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C36 121.1(7) . . ?
C36 C41 H41 119.5 . . ?
C37 C36 P1 120.7(7) . . ?
C37 C36 C41 117.4(6) . . ?
C41 C36 P1 121.8(7) . . ?
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 H1 0.9500 . ?
C1 C2 1.384(6) . ?
C1 N3 1.347(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(5) . ?
C5 C6 1.489(5) . ?
C5 N3 1.359(5) . ?
C6 N2 1.294(5) . ?
C6 O1 1.299(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.448(5) . ?
C7 N1 1.291(5) . ?
C8 C9 1.402(6) . ?
C8 C13 1.416(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 C11 1.389(6) . ?
C10 C14 1.507(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(5) . ?
C13 O2 1.307(4) . ?
C14 C15 1.489(6) . ?
C14 C21 1.340(6) . ?
C15 C16 1.390(7) . ?
C15 C20 1.389(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.494(6) . ?
C21 C28 1.501(6) . ?
C22 C23 1.401(6) . ?
C22 C27 1.378(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(7) . ?
C28 C33 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(7) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(6) 3_566 ?
C34 N4 1.467(6) . ?
C35 C34 1.523(6) 3_566 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 N4 1.456(5) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C37A C38A 1.3900 . ?
C36A C41A 1.3900 . ?
C36A P1 1.771(7) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C42 C43 1.373(7) . ?
C42 C47 1.368(7) . ?
C42 P1 1.777(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.421(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.294(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(8) . ?
C47 H47 0.9500 . ?
Dy1 Dy1 3.9024(4) 3_666 ?
Dy1 N1 2.459(3) . ?
Dy1 N3 2.535(3) 3_666 ?
Dy1 O1 2.337(2) 3_666 ?
Dy1 O1 2.321(2) . ?
Dy1 O2 2.187(2) . ?
Dy1 O3 2.303(2) . ?
Dy1 Cl1 2.6274(10) . ?
N1 N2 1.411(4) . ?
N2 H2A 0.8800 . ?
N3 Dy1 2.535(3) 3_666 ?
N4 P1 1.640(3) . ?
O1 Dy1 2.337(2) 3_666 ?
O3 P1 1.496(3) . ?
P1 C36 1.806(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(12) . ?
C37 C36 1.384(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(11) . ?
C41 H41 0.9500 . ?
C41 C36 1.401(10) . ?
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
C1 C2 C3 C4 -3.4(6) . . . . ?
C2 C1 N3 C5 0.3(5) . . . . ?
C2 C1 N3 Dy1 -168.4(3) . . . 3_666 ?
C2 C3 C4 C5 2.5(7) . . . . ?
C3 C4 C5 C6 179.5(4) . . . . ?
C3 C4 C5 N3 -0.1(6) . . . . ?
C4 C5 C6 N2 7.0(6) . . . . ?
C4 C5 C6 O1 -173.3(4) . . . . ?
C4 C5 N3 C1 -1.3(5) . . . . ?
C4 C5 N3 Dy1 168.3(3) . . . 3_666 ?
C5 C6 N2 N1 179.6(3) . . . . ?
C5 C6 O1 Dy1 170.9(2) . . . . ?
C5 C6 O1 Dy1 2.7(4) . . . 3_666 ?
C6 C5 N3 C1 179.0(3) . . . . ?
C6 C5 N3 Dy1 -11.3(4) . . . 3_666 ?
C7 C8 C9 C10 175.1(4) . . . . ?
C7 C8 C13 C12 -176.9(4) . . . . ?
C7 C8 C13 O2 4.4(6) . . . . ?
C7 N1 N2 C6 -176.2(3) . . . . ?
C8 C7 N1 Dy1 -8.3(6) . . . . ?
C8 C7 N1 N2 177.3(4) . . . . ?
C8 C9 C10 C11 2.9(6) . . . . ?
C8 C9 C10 C14 -179.1(4) . . . . ?
C8 C13 O2 Dy1 -10.4(6) . . . . ?
C9 C8 C13 C12 2.2(6) . . . . ?
C9 C8 C13 O2 -176.4(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C9 C10 C14 C15 -62.0(5) . . . . ?
C9 C10 C14 C21 118.9(5) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C10 C14 C15 C16 -53.0(5) . . . . ?
C10 C14 C15 C20 122.5(4) . . . . ?
C10 C14 C21 C22 -3.2(7) . . . . ?
C10 C14 C21 C28 175.9(4) . . . . ?
C11 C10 C14 C15 115.8(5) . . . . ?
C11 C10 C14 C21 -63.3(6) . . . . ?
C11 C12 C13 C8 0.6(6) . . . . ?
C11 C12 C13 O2 179.3(4) . . . . ?
C12 C13 O2 Dy1 171.0(3) . . . . ?
C13 C8 C9 C10 -4.1(6) . . . . ?
C14 C10 C11 C12 -177.8(4) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
C14 C15 C20 C19 -177.5(4) . . . . ?
C14 C21 C22 C23 -47.2(7) . . . . ?
C14 C21 C22 C27 134.4(5) . . . . ?
C14 C21 C28 C29 110.8(5) . . . . ?
C14 C21 C28 C33 -69.1(6) . . . . ?
C15 C14 C21 C22 177.7(4) . . . . ?
C15 C14 C21 C28 -3.2(6) . . . . ?
C15 C16 C17 C18 -3.5(9) . . . . ?
C16 C15 C20 C19 -1.9(7) . . . . ?
C16 C17 C18 C19 1.6(9) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C15 0.1(8) . . . . ?
C20 C15 C16 C17 3.6(7) . . . . ?
C21 C14 C15 C16 126.1(5) . . . . ?
C21 C14 C15 C20 -58.4(6) . . . . ?
C21 C22 C23 C24 -178.6(5) . . . . ?
C21 C22 C27 C26 -179.7(5) . . . . ?
C21 C28 C29 C30 -178.4(5) . . . . ?
C21 C28 C33 C32 -179.6(4) . . . . ?
C22 C21 C28 C29 -70.1(6) . . . . ?
C22 C21 C28 C33 110.1(5) . . . . ?
C22 C23 C24 C25 -1.6(10) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C23 C24 C25 C26 1.9(11) . . . . ?
C24 C25 C26 C27 -0.3(11) . . . . ?
C25 C26 C27 C22 -1.6(9) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
C28 C21 C22 C23 133.6(5) . . . . ?
C28 C21 C22 C27 -44.7(6) . . . . ?
C28 C29 C30 C31 -2.5(9) . . . . ?
C29 C28 C33 C32 0.5(7) . . . . ?
C29 C30 C31 C32 1.4(10) . . . . ?
C30 C31 C32 C33 0.6(9) . . . . ?
C31 C32 C33 C28 -1.6(8) . . . . ?
C33 C28 C29 C30 1.5(8) . . . . ?
C34 C35 N4 C34 57.5(6) 3_566 . . . ?
C34 C35 N4 P1 -141.1(4) 3_566 . . . ?
C34 N4 P1 C36A -66.8(7) . . . . ?
C34 N4 P1 C42 175.0(4) . . . . ?
C34 N4 P1 O3 53.2(4) . . . . ?
C34 N4 P1 C36 -68.6(6) . . . . ?
C35 C34 N4 C35 -58.0(6) 3_566 . . . ?
C35 C34 N4 P1 138.6(3) 3_566 . . . ?
C35 N4 P1 C36A 132.6(8) . . . . ?
C35 N4 P1 C42 14.4(4) . . . . ?
C35 N4 P1 O3 -107.3(4) . . . . ?
C35 N4 P1 C36 130.8(6) . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C37A C36A P1 C42 80.7(9) . . . . ?
C37A C36A P1 N4 -31.8(10) . . . . ?
C37A C36A P1 O3 -155.6(7) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C36A C41A C40A C39A 0.0 . . . . ?
C41A C36A P1 C42 -113.4(8) . . . . ?
C41A C36A P1 N4 134.0(8) . . . . ?
C41A C36A P1 O3 10.2(11) . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C38A C37A C36A C41A 0.0 . . . . ?
C38A C37A C36A P1 165.6(15) . . . . ?
C42 C43 C44 C45 -1.9(11) . . . . ?
C42 P1 C36 C37 73.0(10) . . . . ?
C42 P1 C36 C41 -102.4(10) . . . . ?
C43 C42 C47 C46 2.8(9) . . . . ?
C43 C42 P1 C36A 161.2(7) . . . . ?
C43 C42 P1 N4 -88.4(4) . . . . ?
C43 C42 P1 O3 37.2(4) . . . . ?
C43 C42 P1 C36 158.9(6) . . . . ?
C43 C44 C45 C46 6.1(12) . . . . ?
C44 C45 C46 C47 -5.8(12) . . . . ?
C45 C46 C47 C42 1.3(10) . . . . ?
C47 C42 C43 C44 -2.3(9) . . . . ?
C47 C42 P1 C36A -17.0(8) . . . . ?
C47 C42 P1 N4 93.3(5) . . . . ?
C47 C42 P1 O3 -141.0(4) . . . . ?
C47 C42 P1 C36 -19.4(6) . . . . ?
Dy1 N1 N2 C6 8.7(4) . . . . ?
Dy1 O3 P1 C36A -86.5(9) . . . . ?
Dy1 O3 P1 C42 39.0(5) . . . . ?
Dy1 O3 P1 N4 158.4(4) . . . . ?
Dy1 O3 P1 C36 -82.7(7) . . . . ?
N1 C7 C8 C9 -174.8(4) . . . . ?
N1 C7 C8 C13 4.4(7) . . . . ?
N2 C6 O1 Dy1 -9.5(5) . . . . ?
N2 C6 O1 Dy1 -177.7(3) . . . 3_666 ?
N3 C1 C2 C3 2.0(6) . . . . ?
N3 C5 C6 N2 -173.3(3) . . . . ?
N3 C5 C6 O1 6.3(5) . . . . ?
N4 P1 C36 C37 -40.1(11) . . . . ?
N4 P1 C36 C41 144.6(9) . . . . ?
O1 C6 N2 N1 0.0(5) . . . . ?
O3 P1 C36 C37 -165.6(9) . . . . ?
O3 P1 C36 C41 19.1(11) . . . . ?
P1 C36A C41A C40A -165.9(15) . . . . ?
P1 C42 C43 C44 179.3(5) . . . . ?
P1 C42 C47 C46 -179.0(5) . . . . ?
C37 C38 C39 C40 2.0(18) . . . . ?
C38 C37 C36 P1 -174.2(12) . . . . ?
C38 C37 C36 C41 1.3(16) . . . . ?
C38 C39 C40 C41 0.5(17) . . . . ?
C39 C40 C41 C36 -2.2(16) . . . . ?
C40 C41 C36 P1 176.7(11) . . . . ?
C40 C41 C36 C37 1.3(15) . . . . ?
C36 C37 C38 C39 -3.0(18) . . . . ?
