#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:45:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570825.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_1570825
loop_
_publ_author_name
'Rieser, Theresa E.'
'Schädle, Dorothea'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Terminal dysprosium and holmium organoimides.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3562
_journal_page_last               3570
_journal_paper_doi               10.1039/d3sc06584g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C49.5 H76 B Dy N8'
_chemical_formula_weight         956.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1758(12)
_cell_length_b                   17.8931(17)
_cell_length_c                   23.260(2)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.291
_cell_volume                     5033.5(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59881
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.439
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6589
_refine_diff_density_max         1.993
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         12905
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0439
_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)+(0.0303P)²+0.9230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8157
_reflns_number_total             12905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06584g2.cif
_cod_data_source_block           7-Dy_mo_TR147_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570817--1570831.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C49.50 H76 B Dy N8'
_cod_database_code               1570825
_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_min   0.837
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.2826(3) 0.7837(2) 0.89645(15) 0.0217(8) Uani 1 1 d . . . . .
C2 C 0.3139(3) 0.7956(2) 0.95509(15) 0.0246(8) Uani 1 1 d . . . . .
H2 H 0.2661 0.8021 0.9842 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4264(3) 0.79625(19) 0.96265(15) 0.0229(8) Uani 1 1 d . . . . .
C4 C 0.1682(3) 0.7795(2) 0.86535(17) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.1472(3) 0.8417(2) 0.82074(17) 0.0392(11) Uani 1 1 d . . . . .
H5A H 0.1972 0.8357 0.7909 0.059 Uiso 1 1 calc R U . . .
H5B H 0.1604 0.8902 0.8398 0.059 Uiso 1 1 calc R U . . .
H5C H 0.0704 0.8391 0.8028 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0834(3) 0.7850(3) 0.90943(19) 0.0483(12) Uani 1 1 d . . . . .
H6A H 0.0085 0.7805 0.8892 0.072 Uiso 1 1 calc R U . . .
H6B H 0.0912 0.8333 0.9293 0.072 Uiso 1 1 calc R U . . .
H6C H 0.0964 0.7445 0.9378 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1508(3) 0.7021(2) 0.83516(18) 0.0389(11) Uani 1 1 d . . . . .
H7A H 0.0735 0.6973 0.8184 0.058 Uiso 1 1 calc R U . . .
H7B H 0.1686 0.6623 0.8637 0.058 Uiso 1 1 calc R U . . .
H7C H 0.1992 0.6980 0.8045 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5027(3) 0.8061(2) 1.01773(15) 0.0297(9) Uani 1 1 d . . . . .
H8A H 0.5535 0.7635 1.0229 0.045 Uiso 1 1 calc R U . . .
H8B H 0.4592 0.8089 1.0506 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5453 0.8523 1.0156 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5583(3) 0.5897(2) 0.83510(17) 0.0284(9) Uani 1 1 d . . . . .
C10 C 0.6425(3) 0.5759(2) 0.87862(17) 0.0342(10) Uani 1 1 d . . . . .
H10 H 0.6756 0.5289 0.8884 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6695(3) 0.6431(2) 0.90516(17) 0.0303(9) Uani 1 1 d . . . . .
C12 C 0.4981(3) 0.5355(2) 0.79293(18) 0.0356(10) Uani 1 1 d . . . . .
C13 C 0.3895(4) 0.5686(3) 0.7640(2) 0.0543(14) Uani 1 1 d . . . . .
H13A H 0.4057 0.6108 0.7395 0.081 Uiso 1 1 calc R U . . .
H13B H 0.3449 0.5860 0.7938 0.081 Uiso 1 1 calc R U . . .
H13C H 0.3486 0.5303 0.7403 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5723(3) 0.5164(2) 0.74547(17) 0.0396(11) Uani 1 1 d . . . . .
H14A H 0.5340 0.4807 0.7182 0.059 Uiso 1 1 calc R U . . .
H14B H 0.6416 0.4942 0.7633 0.059 Uiso 1 1 calc R U . . .
H14C H 0.5885 0.5621 0.7248 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4742(4) 0.4639(2) 0.82521(19) 0.0497(13) Uani 1 1 d . . . . .
H15A H 0.4365 0.4280 0.7979 0.075 Uiso 1 1 calc R U . . .
H15B H 0.4269 0.4756 0.8554 0.075 Uiso 1 1 calc R U . . .
H15C H 0.5439 0.4423 0.8430 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7561(3) 0.6590(2) 0.95450(18) 0.0420(11) Uani 1 1 d . . . . .
H16A H 0.7963 0.6129 0.9659 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7209 0.6782 0.9874 0.063 Uiso 1 1 calc R U . . .
H16C H 0.8078 0.6964 0.9427 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5782(3) 0.9216(2) 0.78475(15) 0.0259(8) Uani 1 1 d . . . . .
C18 C 0.6766(3) 0.9413(2) 0.81715(16) 0.0292(9) Uani 1 1 d . . . . .
H18 H 0.7218 0.9832 0.8110 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6961(3) 0.8883(2) 0.86009(16) 0.0274(9) Uani 1 1 d . . . . .
C20 C 0.5174(4) 0.9627(2) 0.73359(17) 0.0358(9) Uani 1 1 d . U . . .
C24 C 0.7895(3) 0.8840(2) 0.90739(17) 0.0359(10) Uani 1 1 d . . . . .
H24A H 0.8258 0.8352 0.9062 0.054 Uiso 1 1 calc R U . . .
H24B H 0.7612 0.8902 0.9449 0.054 Uiso 1 1 calc R U . . .
H24C H 0.8430 0.9237 0.9022 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5996(3) 0.69489(19) 0.66513(14) 0.0221(8) Uani 1 1 d . . . . .
C26 C 0.7120(3) 0.7082(2) 0.68517(15) 0.0247(8) Uani 1 1 d . . . . .
C27 C 0.7924(3) 0.6752(2) 0.65538(16) 0.0274(9) Uani 1 1 d . . . . .
H27 H 0.8680 0.6832 0.6691 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7673(3) 0.6315(2) 0.60706(16) 0.0323(9) Uani 1 1 d . . . . .
H28 H 0.8243 0.6106 0.5875 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6569(3) 0.6187(2) 0.58743(16) 0.0312(9) Uani 1 1 d . . . . .
H29 H 0.6384 0.5884 0.5542 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5729(3) 0.6494(2) 0.61553(15) 0.0266(8) Uani 1 1 d . . . . .
C31 C 0.7469(3) 0.7556(2) 0.73739(16) 0.0274(8) Uani 1 1 d . . . . .
H31 H 0.6791 0.7793 0.7498 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8002(3) 0.7076(2) 0.78776(16) 0.0372(10) Uani 1 1 d . . . . .
H32A H 0.7488 0.6679 0.7961 0.056 Uiso 1 1 calc R U . . .
H32B H 0.8173 0.7390 0.8222 0.056 Uiso 1 1 calc R U . . .
H32C H 0.8685 0.6852 0.7772 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8258(4) 0.8182(2) 0.7241(2) 0.0465(12) Uani 1 1 d . . . . .
H33A H 0.8942 0.7964 0.7132 0.070 Uiso 1 1 calc R U . . .
H33B H 0.8429 0.8496 0.7585 0.070 Uiso 1 1 calc R U . . .
H33C H 0.7908 0.8488 0.6922 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4530(3) 0.6346(2) 0.59270(17) 0.0341(10) Uani 1 1 d . . . . .
H34 H 0.4112 0.6315 0.6272 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4034(4) 0.6993(3) 0.55587(18) 0.0474(12) Uani 1 1 d . . . . .
H35A H 0.4436 0.7054 0.5220 0.071 Uiso 1 1 calc R U . . .
H35B H 0.4093 0.7454 0.5789 0.071 Uiso 1 1 calc R U . . .
H35C H 0.3254 0.6889 0.5430 0.071 Uiso 1 1 calc R U . . .
C36 C 0.4327(4) 0.5608(3) 0.55964(19) 0.0493(12) Uani 1 1 d . . . . .
H36A H 0.3531 0.5506 0.5534 0.074 Uiso 1 1 calc R U . . .
H36B H 0.4702 0.5201 0.5822 0.074 Uiso 1 1 calc R U . . .
H36C H 0.4617 0.5645 0.5222 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8037(5) 0.9014(3) 0.4987(2) 0.0575(15) Uani 1 1 d . . . . .
C38 C 0.7184(6) 0.9415(3) 0.4681(2) 0.0722(18) Uani 1 1 d . . . . .
H38 H 0.7342 0.9730 0.4372 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6132(6) 0.9367(3) 0.4814(2) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.5565 0.9654 0.4602 0.101 Uiso 1 1 calc R U . . .
C40 C 0.5874(5) 0.8897(3) 0.5259(2) 0.0711(17) Uani 1 1 d . . . . .
H40 H 0.5133 0.8852 0.5346 0.085 Uiso 1 1 calc R U . . .
C41 C 0.6703(5) 0.8504(3) 0.5567(2) 0.0577(14) Uani 1 1 d . . . . .
H41 H 0.6539 0.8186 0.5873 0.069 Uiso 1 1 calc R U . . .
C42 C 0.7773(5) 0.8563(2) 0.5438(2) 0.0504(13) Uani 1 1 d . . . . .
H42 H 0.8342 0.8290 0.5661 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9185(5) 0.9052(3) 0.4823(3) 0.086(2) Uani 1 1 d . . . . .
H43A H 0.9282 0.8664 0.4535 0.128 Uiso 1 1 calc R U . . .
H43B H 0.9716 0.8972 0.5167 0.128 Uiso 1 1 calc R U . . .
H43C H 0.9310 0.9544 0.4658 0.128 Uiso 1 1 calc R U . . .
C44 C 0.2042(3) 0.7468(3) 0.67323(17) 0.0415(11) Uani 1 1 d . . . . .
C45 C 0.1480(5) 0.6720(4) 0.6597(2) 0.088(2) Uani 1 1 d . . . . .
H45A H 0.1636 0.6549 0.6214 0.132 Uiso 1 1 calc R U . . .
H45B H 0.0679 0.6776 0.6598 0.132 Uiso 1 1 calc R U . . .
H45C H 0.1760 0.6353 0.6890 0.132 Uiso 1 1 calc R U . . .
C46 C 0.1690(5) 0.8066(3) 0.6303(2) 0.077(2) Uani 1 1 d . . . . .
H46A H 0.1915 0.7930 0.5926 0.115 Uiso 1 1 calc R U . . .
H46B H 0.2039 0.8539 0.6433 0.115 Uiso 1 1 calc R U . . .
H46C H 0.0884 0.8120 0.6269 0.115 Uiso 1 1 calc R U . . .
C100 C 0.5338(4) 0.9929(2) 0.9460(2) 0.0417(12) Uani 1 1 d . . . . .
H100 H 0.5578 0.9882 0.9087 0.050 Uiso 1 1 calc R U . . .
C101 C 0.4228(4) 0.9866(2) 0.9520(2) 0.0410(11) Uani 1 1 d D . . . .
H101 H 0.371(10) 0.982(9) 0.918(4) 0.049 Uiso 0.5 1 d D U P A 1
C102 C 0.3495(11) 0.9756(8) 0.9045(5) 0.042(2) Uani 0.5 1 d . . P . .
H10A H 0.3290 1.0239 0.8864 0.062 Uiso 0.5 1 calc R U P B 2
H10B H 0.2833 0.9510 0.9157 0.062 Uiso 0.5 1 calc R U P B 2
H10C H 0.3831 0.9440 0.8769 0.062 Uiso 0.5 1 calc R U P B 2
C103 C 0.3898(4) 0.9941(2) 1.0067(2) 0.0411(11) Uani 1 1 d . . . . .
H103 H 0.3136 0.9903 1.0116 0.049 Uiso 1 1 calc R U . . .
H1 H 0.641(3) 0.7865(18) 0.9367(14) 0.015(8) Uiso 1 1 d . . . . .
H7 H 0.461(4) 0.725(2) 0.6744(19) 0.047(15) Uiso 1 1 d . . . . .
B1 B 0.5838(4) 0.7779(2) 0.89800(19) 0.0249(9) Uani 1 1 d . . . . .
Dy1 Dy 0.43150(2) 0.75286(2) 0.77119(2) 0.02130(6) Uani 1 1 d . . . . .
N1 N 0.4632(2) 0.78583(16) 0.91062(12) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.3736(2) 0.77719(17) 0.86857(12) 0.0216(6) Uani 1 1 d . . . . .
N3 N 0.6028(2) 0.69611(17) 0.87839(13) 0.0253(7) Uani 1 1 d . . . . .
N4 N 0.5330(2) 0.66329(17) 0.83425(13) 0.0262(7) Uani 1 1 d . . . . .
N5 N 0.6115(2) 0.83851(16) 0.85390(12) 0.0230(7) Uani 1 1 d . . . . .
N6 N 0.5378(2) 0.85947(16) 0.80639(13) 0.0239(7) Uani 1 1 d . . . . .
N7 N 0.5175(3) 0.7257(2) 0.69476(15) 0.0291(8) Uani 1 1 d . . . . .
N8 N 0.2785(3) 0.75370(19) 0.71501(13) 0.0367(8) Uani 1 1 d . . . . .
C21 C 0.5519(10) 0.9255(6) 0.6784(4) 0.048(3) Uani 0.443(6) 1 d . U P C 1
H21A H 0.5150 0.9508 0.6441 0.073 Uiso 0.443(6) 1 calc R U P C 1
H21B H 0.5303 0.8727 0.6775 0.073 Uiso 0.443(6) 1 calc R U P C 1
H21C H 0.6322 0.9294 0.6785 0.073 Uiso 0.443(6) 1 calc R U P C 1
C22 C 0.5538(10) 1.0411(6) 0.7362(5) 0.055(3) Uani 0.443(6) 1 d . U P C 1
H22A H 0.5189 1.0679 0.7021 0.082 Uiso 0.443(6) 1 calc R U P C 1
H22B H 0.6344 1.0431 0.7367 0.082 Uiso 0.443(6) 1 calc R U P C 1
H22C H 0.5326 1.0645 0.7713 0.082 Uiso 0.443(6) 1 calc R U P C 1
C23 C 0.3943(9) 0.9531(7) 0.7339(5) 0.056(3) Uani 0.443(6) 1 d . U P C 1
H23A H 0.3551 0.9813 0.7018 0.083 Uiso 0.443(6) 1 calc R U P C 1
H23B H 0.3726 0.9716 0.7706 0.083 Uiso 0.443(6) 1 calc R U P C 1
H23C H 0.3753 0.9000 0.7296 0.083 Uiso 0.443(6) 1 calc R U P C 1
C21A C 0.5953(8) 0.9880(6) 0.6896(4) 0.061(2) Uani 0.557(6) 1 d . U P C 2
H21D H 0.6246 0.9441 0.6714 0.091 Uiso 0.557(6) 1 calc R U P C 2
H21E H 0.6566 1.0169 0.7097 0.091 Uiso 0.557(6) 1 calc R U P C 2
H21F H 0.5543 1.0193 0.6599 0.091 Uiso 0.557(6) 1 calc R U P C 2
C22A C 0.4715(8) 1.0371(4) 0.7574(4) 0.047(2) Uani 0.557(6) 1 d . U P C 2
H22D H 0.5331 1.0672 0.7755 0.070 Uiso 0.557(6) 1 calc R U P C 2
H22E H 0.4211 1.0252 0.7861 0.070 Uiso 0.557(6) 1 calc R U P C 2
H22F H 0.4315 1.0652 0.7254 0.070 Uiso 0.557(6) 1 calc R U P C 2
C23A C 0.4205(8) 0.9205(5) 0.7047(4) 0.057(2) Uani 0.557(6) 1 d . U P C 2
H23D H 0.3794 0.9522 0.6754 0.086 Uiso 0.557(6) 1 calc R U P C 2
H23E H 0.3721 0.9059 0.7337 0.086 Uiso 0.557(6) 1 calc R U P C 2
H23F H 0.4465 0.8757 0.6862 0.086 Uiso 0.557(6) 1 calc R U P C 2
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
N2 C1 C2 109.7(3) . . ?
N2 C1 C4 122.2(3) . . ?
C2 C1 C4 128.1(3) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
N1 C3 C2 108.4(3) . . ?
N1 C3 C8 122.9(3) . . ?
C2 C3 C8 128.7(3) . . ?
C1 C4 C5 111.5(3) . . ?
C1 C4 C6 109.5(3) . . ?
C5 C4 C6 109.5(3) . . ?
C1 C4 C7 109.5(3) . . ?
C5 C4 C7 109.8(3) . . ?
C6 C4 C7 106.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 109.5(3) . . ?
N4 C9 C12 121.6(4) . . ?
C10 C9 C12 128.9(4) . . ?
C11 C10 C9 107.1(3) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N3 C11 C10 107.8(3) . . ?
N3 C11 C16 123.6(4) . . ?
C10 C11 C16 128.6(4) . . ?
C9 C12 C15 109.0(4) . . ?
C9 C12 C13 111.5(3) . . ?
C15 C12 C13 109.7(4) . . ?
C9 C12 C14 109.0(3) . . ?
C15 C12 C14 109.0(3) . . ?
C13 C12 C14 108.6(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.9(3) . . ?
N6 C17 C20 122.1(4) . . ?
C18 C17 C20 128.0(4) . . ?
C19 C18 C17 106.5(3) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N5 C19 C18 108.1(3) . . ?
N5 C19 C24 123.3(4) . . ?
C18 C19 C24 128.5(4) . . ?
C22 C20 C23 113.9(7) . . ?
C22 C20 C17 108.3(5) . . ?
C23A C20 C17 113.3(5) . . ?
C23 C20 C17 109.6(5) . . ?
C23A C20 C21A 111.4(6) . . ?
C17 C20 C21A 112.4(5) . . ?
C22 C20 C21 109.6(7) . . ?
C23 C20 C21 108.7(7) . . ?
C17 C20 C21 106.7(4) . . ?
C23A C20 C22A 107.0(6) . . ?
C17 C20 C22A 107.3(4) . . ?
C21A C20 C22A 104.9(6) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 119.6(3) . . ?
N7 C25 C30 121.3(3) . . ?
C26 C25 C30 119.1(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C31 119.5(3) . . ?
C25 C26 C31 122.3(3) . . ?
C28 C27 C26 123.0(4) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 118.6(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 C34 119.8(3) . . ?
C25 C30 C34 120.4(3) . . ?
C26 C31 C33 112.1(3) . . ?
C26 C31 C32 110.9(3) . . ?
C33 C31 C32 110.1(3) . . ?
C26 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.5(3) . . ?
C30 C34 C36 114.8(3) . . ?
C35 C34 C36 110.0(3) . . ?
C30 C34 H34 106.7 . . ?
C35 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.6(5) . . ?
C38 C37 C43 120.8(5) . . ?
C42 C37 C43 121.6(6) . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 118.9(6) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.1(5) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 C46 124.9(5) . . ?
N8 C44 C45 121.0(4) . . ?
C46 C44 C45 113.9(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C103 C100 C101 120.9(4) 3_677 . ?
C103 C100 H100 119.6 3_677 . ?
C101 C100 H100 119.6 . . ?
C102 C101 C100 119.4(7) . . ?
C102 C101 C103 122.0(7) . . ?
C100 C101 C103 118.5(4) . . ?
C102 C101 H101 3(10) . . ?
C100 C101 H101 119(10) . . ?
C103 C101 H101 123(10) . . ?
C101 C102 H101 8(10) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C100 C103 C101 120.6(4) 3_677 . ?
C100 C103 H103 119.7 3_677 . ?
C101 C103 H103 119.7 . . ?
N1 B1 N5 110.3(3) . . ?
N1 B1 N3 108.7(3) . . ?
N5 B1 N3 114.2(3) . . ?
N1 B1 H1 111.5(17) . . ?
N5 B1 H1 106.3(17) . . ?
N3 B1 H1 105.8(17) . . ?
N8 Dy1 N7 88.30(12) . . ?
N8 Dy1 N6 126.77(12) . . ?
N7 Dy1 N6 99.31(12) . . ?
N8 Dy1 N4 136.15(12) . . ?
N7 Dy1 N4 94.91(12) . . ?
N6 Dy1 N4 95.88(10) . . ?
N8 Dy1 N2 103.62(11) . . ?
N7 Dy1 N2 167.88(11) . . ?
N6 Dy1 N2 75.43(10) . . ?
N4 Dy1 N2 75.05(10) . . ?
N8 Dy1 H7 68.8(11) . . ?
N7 Dy1 H7 19.5(11) . . ?
N6 Dy1 H7 110.9(11) . . ?
N4 Dy1 H7 108.4(11) . . ?
N2 Dy1 H7 172.0(11) . . ?
C3 N1 N2 109.4(3) . . ?
C3 N1 B1 127.4(3) . . ?
N2 N1 B1 123.1(3) . . ?
C1 N2 N1 105.9(3) . . ?
C1 N2 Dy1 141.8(2) . . ?
N1 N2 Dy1 112.3(2) . . ?
C11 N3 N4 109.2(3) . . ?
C11 N3 B1 128.7(3) . . ?
N4 N3 B1 121.0(3) . . ?
C9 N4 N3 106.4(3) . . ?
C9 N4 Dy1 139.1(3) . . ?
N3 N4 Dy1 113.3(2) . . ?
C19 N5 N6 108.6(3) . . ?
C19 N5 B1 127.4(3) . . ?
N6 N5 B1 122.8(3) . . ?
C17 N6 N5 107.0(3) . . ?
C17 N6 Dy1 137.8(2) . . ?
N5 N6 Dy1 109.3(2) . . ?
C25 N7 Dy1 156.3(3) . . ?
C25 N7 H7 109(3) . . ?
Dy1 N7 H7 91(3) . . ?
C44 N8 Dy1 165.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
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 N2 1.352(4) . ?
C1 C2 1.390(5) . ?
C1 C4 1.495(5) . ?
C2 C3 1.361(5) . ?
C2 H2 0.9500 . ?
C3 N1 1.351(4) . ?
C3 C8 1.504(5) . ?
C4 C5 1.523(6) . ?
C4 C6 1.541(5) . ?
C4 C7 1.556(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.352(5) . ?
C9 C10 1.377(5) . ?
C9 C12 1.509(5) . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.353(4) . ?
C11 C16 1.493(5) . ?
C12 C15 1.529(5) . ?
C12 C13 1.531(6) . ?
C12 C14 1.544(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.337(5) . ?
C17 C18 1.386(5) . ?
C17 C20 1.517(5) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 N5 1.357(5) . ?
C19 C24 1.490(5) . ?
C20 C22 1.470(11) . ?
C20 C23A 1.493(9) . ?
C20 C23 1.509(11) . ?
C20 C21A 1.541(9) . ?
C20 C21 1.548(10) . ?
C20 C22A 1.568(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.392(4) . ?
C25 C26 1.414(5) . ?
C25 C30 1.418(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.502(5) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.517(5) . ?
C31 C33 1.530(5) . ?
C31 C32 1.535(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.524(6) . ?
C34 C36 1.533(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.389(7) . ?
C37 C42 1.391(6) . ?
C37 C43 1.492(7) . ?
C38 C39 1.355(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N8 1.255(5) . ?
C44 C46 1.492(7) . ?
C44 C45 1.519(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C100 C103 1.376(6) 3_677 ?
C100 C101 1.379(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.352(9) . ?
C101 C103 1.386(6) . ?
C101 H101 0.959(10) . ?
C102 H101 0.40(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 C100 1.376(6) 3_677 ?
C103 H103 0.9500 . ?
B1 N1 1.537(5) . ?
B1 N5 1.556(5) . ?
B1 N3 1.558(5) . ?
B1 H1 1.08(3) . ?
Dy1 N8 2.148(3) . ?
Dy1 N7 2.219(3) . ?
Dy1 N6 2.396(3) . ?
Dy1 N4 2.414(3) . ?
Dy1 N2 2.487(3) . ?
Dy1 H7 2.37(4) . ?
N1 N2 1.387(4) . ?
N3 N4 1.386(4) . ?
N5 N6 1.392(4) . ?
N7 H7 0.79(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
