#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:47:59 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/71/7127164.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_7127164
loop_
_publ_author_name
'Canaj, Angelos B.'
'Dey, Sourav'
'Wilson, Claire'
'Céspedes, Oscar'
'Rajaraman, Gopalan'
'Murrie, Mark'
_publ_section_title
;
 Engineering macrocyclic high performance pentagonal bipyramidal Dy(iii)
 single-ion magnets.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12037
_journal_page_last               12040
_journal_paper_doi               10.1039/d0cc04559d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C53 H57 Dy N5 O2 Si2, C H2 Cl2, C24 H20 B'
_chemical_formula_sum            'C78 H79 B Cl2 Dy N5 O2 Si2'
_chemical_formula_weight         1418.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.425(3)
_cell_angle_beta                 103.832(3)
_cell_angle_gamma                100.857(3)
_cell_formula_units_Z            4
_cell_length_a                   14.3753(11)
_cell_length_b                   22.1443(17)
_cell_length_c                   23.4355(19)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.974
_cell_measurement_theta_min      2.209
_cell_volume                     6911.6(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.892
_diffrn_reflns_theta_min         2.209
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.8657. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.190
_refine_diff_density_min         -1.911
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         32846
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1007P)²+21.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24960
_reflns_number_total             32846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04559d2.cif
_cod_data_source_block           mo_at_1055_sec_0m
_cod_depositor_comments          'Adding full bibliography for 7127164.cif.'
_cod_original_cell_volume        6911.6(9)
_cod_database_code               7127164
_shelx_shelxl_version_number     2018/1
_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   0.952
_shelx_estimated_absorpt_t_min   0.896
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41A-C42A
 1.5 with sigma of 0.02
 C42A-C41A
 1.51 with sigma of 0.02
 N5A-C53A \\sim N5A-C54A \\sim N4A-C50A \\sim N4A1-C50A \\sim N4A-C49A \\sim
N4A1-C49A \\sim N3A1-C46A
 \\sim N3A-C46A \\sim N3A1-C48A \\sim N3A-C47A
 with sigma of 0.01
 C54A-C51A \\sim C52A-C53A \\sim C51A-C50A \\sim C50A-C52A \\sim C49A-C47A
\\sim C49A-C48A
 with sigma of 0.02
 N4B-C48B \\sim N4B-C47B \\sim N3B-C49B \\sim N3B1-C50B \\sim N3B1-C51B \\sim
N3B-C51B
 with sigma of 0.01
 C46B-C45B \\sim C45B-C47B \\sim C45B-C44B \\sim C49B-C48B \\sim C48B-C50B
\\sim C51B-C52B \\sim C53B-
 C51B \\sim C54B-C52B \\sim C54B-C53B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C48A \\sim C47A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N4A1 \\sim N4A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C52A \\sim C51A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C54A \\sim C53A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N3A1 \\sim N3A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C57A \\sim C56A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Others
 Fixed Sof: H46A(0.6) H46B(0.6) H46C(0.4) H46D(0.4) H49A(0.6) H49B(0.6)
 H49C(0.4) H49D(0.4) H50A(0.6) H50B(0.6) H50C(0.4) H50D(0.4) N3A(0.6) H3AA(0.6)
 N4A(0.6) H4AA(0.6) C47A(0.6) H47A(0.6) H47B(0.6) C51A(0.6) H51A(0.6) H51B(0.6)
 C54A(0.6) H54A(0.6) H54B(0.6) C56A(0.4) H56A(0.4) H56B(0.4) H56C(0.4)
 N3A1(0.4) H3A1(0.4) N4A1(0.4) H4A1(0.4) C48A(0.4) H48A(0.4) H48B(0.4)
 C53A(0.4) H53A(0.4) H53B(0.4) C52A(0.4) H52A(0.4) H52B(0.4) C57A(0.6)
 H57A(0.6) H57B(0.6) H57C(0.6) H4B(0.5) H4BA(0.5) H45C(0.5) H45D(0.5) H45E(0.5)
 H45F(0.5) H48C(0.5) H48D(0.5) H48E(0.5) H48F(0.5) H51C(0.5) H51D(0.5)
 H51E(0.5) H51F(0.5) H54C(0.5) H54D(0.5) H54E(0.5) H54F(0.5) N3B(0.5) H3BA(0.5)
 C46B(0.5) H46E(0.5) H46F(0.5) C49B(0.5) H49E(0.5) H49F(0.5) C53B(0.5)
 H53C(0.5) H53D(0.5) N3B1(0.5) H3B1(0.5) C50B(0.5) H50E(0.5) H50F(0.5)
 C47B(0.5) H47C(0.5) H47D(0.5) C52B(0.5) H52C(0.5) H52D(0.5)
5.a Ternary CH refined with riding coordinates:
 N3A(H3AA), N4A(H4AA), N3A1(H3A1), N4A1(H4A1), N4B(H4B), N4B(H4BA), N3B(H3BA),
 N3B1(H3B1)
5.b Secondary CH2 refined with riding coordinates:
 C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,H46B), C46A(H46C,H46D), C49A(H49A,
 H49B), C49A(H49C,H49D), C50A(H50A,H50B), C50A(H50C,H50D), C47A(H47A,H47B),
 C51A(H51A,H51B), C54A(H54A,H54B), C48A(H48A,H48B), C53A(H53A,H53B), C52A(H52A,
 H52B), C44B(H44C,H44D), C45B(H45C,H45D), C45B(H45E,H45F), C48B(H48C,H48D),
 C48B(H48E,H48F), C51B(H51C,H51D), C51B(H51E,H51F), C54B(H54C,H54D), C54B(H54E,
 H54F), C46B(H46E,H46F), C49B(H49E,H49F), C53B(H53C,H53D), C50B(H50E,H50F),
 C47B(H47C,H47D), C52B(H52C,H52D), C1S(H1SA,H1SB), C2S(H2SA,H2SB)
5.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C2B(H2B), C3B(H3B), C4B(H4BB), C5B(H5B), C6B(H6B),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B),
  C16B(H16B), C17B(H17B), C18B(H18B), C20B(H20B), C21B(H21B), C22B(H22B),
 C23B(H23B), C24B(H24B), C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B),
 C30B(H30B), C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B),
 C39B(H39B), C40B(H40B), C38B(H38B), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C),
 C6C(H6C), C9C(H9C), C10C(H10C), C11C(H11C), C12C(H12C), C13C(H13C), C14C(H14C),
  C15C(H15C), C16C(H16C), C17C(H17C), C18C(H18C), C21C(H21C), C22C(H22C),
 C23C(H23C), C24C(H24C), C25C(H25C), C27C(H27C), C28C(H28C), C29C(H29C),
 C30C(H30C), C31C(H31C), C33C(H33C), C34C(H34C), C35C(H35C), C36C(H36C),
 C37C(H37C), C39C(H39C), C40C(H40C), C41C(H41C), C42C(H42C), C43C(H43G),
 C45C(H45G), C46C(H46G), C47C(H47E), C48C(H48G), C49C(H49G)
5.d Idealised Me refined as rotating group:
 C43A(H43A,H43B,H43C), C56A(H56A,H56B,H56C), C57A(H57A,H57B,H57C), C43B(H43D,
 H43E,H43F), C56B(H56D,H56E,H56F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1A Dy -0.00892(2) 0.74482(2) 0.26511(2) 0.03512(8) Uani 1 1 d . . . . .
Si1A Si 0.05851(11) 0.92065(6) 0.30848(6) 0.0333(3) Uani 1 1 d . . . . .
Si2A Si -0.06984(11) 0.57114(6) 0.21726(7) 0.0401(3) Uani 1 1 d . . . . .
O1A O 0.0474(3) 0.84620(15) 0.29022(16) 0.0388(8) Uani 1 1 d . . . . .
O2A O -0.0603(3) 0.64430(17) 0.2457(2) 0.0504(10) Uani 1 1 d . . . . .
N1A N 0.0162(4) 0.7523(2) 0.1688(2) 0.0463(11) Uani 1 1 d . . . . .
N2A N 0.1567(4) 0.7248(2) 0.2533(3) 0.0534(13) Uani 1 1 d . . . . .
N5A N -0.1575(4) 0.7553(4) 0.1932(3) 0.077(2) Uani 1 1 d D . . . .
C1A C 0.0283(5) 0.5595(2) 0.1785(3) 0.0439(12) Uani 1 1 d . . . . .
C2A C 0.1186(5) 0.5491(3) 0.2068(3) 0.0534(14) Uani 1 1 d . . . . .
H2A H 0.132687 0.547251 0.248046 0.064 Uiso 1 1 calc R . . . .
C3A C 0.1884(6) 0.5414(4) 0.1763(4) 0.073(2) Uani 1 1 d . . . . .
H3A H 0.248583 0.532993 0.196329 0.088 Uiso 1 1 calc R . . . .
C4A C 0.1712(8) 0.5459(4) 0.1173(5) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.219517 0.541676 0.096409 0.103 Uiso 1 1 calc R . . . .
C5A C 0.0831(8) 0.5566(4) 0.0892(4) 0.086(3) Uani 1 1 d . . . . .
H5A H 0.070274 0.559076 0.048089 0.103 Uiso 1 1 calc R . . . .
C6A C 0.0136(6) 0.5638(3) 0.1182(3) 0.0652(18) Uani 1 1 d . . . . .
H6A H -0.046354 0.571944 0.097292 0.078 Uiso 1 1 calc R . . . .
C7A C -0.1914(5) 0.5368(3) 0.1571(3) 0.0551(15) Uani 1 1 d . . . . .
C8A C -0.2436(5) 0.5760(3) 0.1309(3) 0.0582(16) Uani 1 1 d . . . . .
H8A H -0.217931 0.620512 0.144054 0.070 Uiso 1 1 calc R . . . .
C9A C -0.3325(6) 0.5520(5) 0.0859(4) 0.073(2) Uani 1 1 d . . . . .
H9A H -0.367706 0.579845 0.069010 0.088 Uiso 1 1 calc R . . . .
C10A C -0.3682(6) 0.4893(5) 0.0665(5) 0.093(3) Uani 1 1 d . . . . .
H10A H -0.429785 0.472804 0.036274 0.112 Uiso 1 1 calc R . . . .
C11A C -0.3177(8) 0.4488(5) 0.0894(6) 0.137(6) Uani 1 1 d . . . . .
H11A H -0.341553 0.404331 0.073916 0.164 Uiso 1 1 calc R . . . .
C12A C -0.2300(6) 0.4739(4) 0.1360(5) 0.097(4) Uani 1 1 d . . . . .
H12A H -0.196320 0.445752 0.153482 0.117 Uiso 1 1 calc R . . . .
C13A C -0.0645(4) 0.5259(2) 0.2781(3) 0.0440(12) Uani 1 1 d . . . . .
C14A C -0.1054(5) 0.5456(3) 0.3247(3) 0.0571(16) Uani 1 1 d . . . . .
H14A H -0.133061 0.581331 0.324845 0.069 Uiso 1 1 calc R . . . .
C15A C -0.1063(6) 0.5140(4) 0.3706(3) 0.076(2) Uani 1 1 d . . . . .
H15A H -0.135111 0.527945 0.401478 0.091 Uiso 1 1 calc R . . . .
C16A C -0.0658(7) 0.4626(4) 0.3716(4) 0.079(2) Uani 1 1 d . . . . .
H16A H -0.066858 0.440901 0.402993 0.095 Uiso 1 1 calc R . . . .
C17A C -0.0239(6) 0.4428(3) 0.3270(4) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.005442 0.407814 0.328120 0.085 Uiso 1 1 calc R . . . .
C18A C -0.0242(5) 0.4735(3) 0.2802(3) 0.0549(15) Uani 1 1 d . . . . .
H18A H 0.003629 0.458584 0.249077 0.066 Uiso 1 1 calc R . . . .
C19A C -0.0482(4) 0.9383(2) 0.3363(3) 0.0416(12) Uani 1 1 d . . . . .
C20A C -0.1359(5) 0.9424(3) 0.2976(3) 0.0532(14) Uani 1 1 d . . . . .
H20A H -0.139559 0.942103 0.256583 0.064 Uiso 1 1 calc R . . . .
C21A C -0.2184(5) 0.9469(4) 0.3181(4) 0.0666(19) Uani 1 1 d . . . . .
H21A H -0.277075 0.950465 0.291306 0.080 Uiso 1 1 calc R . . . .
C22A C -0.2148(6) 0.9462(4) 0.3770(4) 0.073(2) Uani 1 1 d . . . . .
H22A H -0.271609 0.948072 0.390545 0.087 Uiso 1 1 calc R . . . .
C23A C -0.1289(6) 0.9427(4) 0.4167(3) 0.0659(19) Uani 1 1 d . . . . .
H23A H -0.125959 0.943079 0.457748 0.079 Uiso 1 1 calc R . . . .
C24A C -0.0469(5) 0.9386(3) 0.3960(3) 0.0507(14) Uani 1 1 d . . . . .
H24A H 0.011906 0.935926 0.423337 0.061 Uiso 1 1 calc R . . . .
C25A C 0.0672(4) 0.9571(2) 0.2425(2) 0.0367(10) Uani 1 1 d . . . . .
C26A C 0.1030(4) 0.9277(2) 0.1982(2) 0.0385(11) Uani 1 1 d . . . . .
H26A H 0.117120 0.887750 0.199783 0.046 Uiso 1 1 calc R . . . .
C27A C 0.1191(4) 0.9550(3) 0.1510(2) 0.0474(13) Uani 1 1 d . . . . .
H27A H 0.143095 0.933559 0.120851 0.057 Uiso 1 1 calc R . . . .
C28A C 0.0997(5) 1.0134(3) 0.1487(3) 0.0545(15) Uani 1 1 d . . . . .
H28A H 0.111349 1.032752 0.117161 0.065 Uiso 1 1 calc R . . . .
C29A C 0.0636(6) 1.0433(3) 0.1920(3) 0.0640(18) Uani 1 1 d . . . . .
H29A H 0.049526 1.083244 0.190063 0.077 Uiso 1 1 calc R . . . .
C30A C 0.0474(5) 1.0160(3) 0.2388(3) 0.0543(15) Uani 1 1 d . . . . .
H30A H 0.022650 1.037494 0.268515 0.065 Uiso 1 1 calc R . . . .
C31A C 0.1761(4) 0.9592(2) 0.3702(2) 0.0365(10) Uani 1 1 d . . . . .
C32A C 0.2557(4) 0.9319(3) 0.3747(2) 0.0431(12) Uani 1 1 d . . . . .
H32A H 0.247220 0.891544 0.349126 0.052 Uiso 1 1 calc R . . . .
C33A C 0.3478(5) 0.9616(3) 0.4153(3) 0.0571(16) Uani 1 1 d . . . . .
H33A H 0.401632 0.942182 0.416827 0.069 Uiso 1 1 calc R . . . .
C34A C 0.3598(5) 1.0202(3) 0.4537(3) 0.0615(18) Uani 1 1 d . . . . .
H34A H 0.422289 1.040935 0.481720 0.074 Uiso 1 1 calc R . . . .
C35A C 0.2825(5) 1.0477(3) 0.4511(3) 0.0564(16) Uani 1 1 d . . . . .
H35A H 0.290737 1.087292 0.477849 0.068 Uiso 1 1 calc R . . . .
C36A C 0.1913(4) 1.0181(3) 0.4093(3) 0.0462(13) Uani 1 1 d . . . . .
H36A H 0.138354 1.038324 0.407383 0.055 Uiso 1 1 calc R . . . .
C37A C -0.0521(5) 0.7734(3) 0.1319(3) 0.0605(19) Uani 1 1 d . . . . .
C38A C -0.0338(7) 0.7922(4) 0.0804(4) 0.081(2) Uani 1 1 d . . . . .
H38A H -0.082077 0.806274 0.054151 0.097 Uiso 1 1 calc R . . . .
C39A C 0.0542(10) 0.7900(4) 0.0691(4) 0.106(4) Uani 1 1 d . . . . .
H39A H 0.068703 0.804187 0.035572 0.128 Uiso 1 1 calc R . . . .
C40A C 0.1251(6) 0.7664(4) 0.1074(3) 0.076(2) Uani 1 1 d . . . . .
H40A H 0.185977 0.762797 0.099631 0.091 Uiso 1 1 calc R . . . .
C41A C 0.0994(4) 0.7492(2) 0.1563(3) 0.0515(16) Uani 1 1 d D . . . .
C42A C 0.1729(4) 0.7274(2) 0.2039(3) 0.0454(13) Uani 1 1 d D . . . .
C43A C 0.2565(5) 0.7119(3) 0.1832(4) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.313467 0.748505 0.198847 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.237840 0.701281 0.138853 0.107 Uiso 1 1 calc GR . . . .
H43C H 0.273762 0.675712 0.198008 0.107 Uiso 1 1 calc GR . . . .
C44A C 0.2261(6) 0.7051(3) 0.2959(4) 0.073(2) Uani 1 1 d . . . . .
H44A H 0.286930 0.739713 0.312385 0.088 Uiso 1 1 calc R . . . .
H44B H 0.243576 0.668139 0.274239 0.088 Uiso 1 1 calc R . . . .
C45A C 0.1914(8) 0.6874(4) 0.3489(4) 0.104(4) Uani 1 1 d . . . . .
H45A H 0.128751 0.654204 0.332609 0.124 Uiso 1 1 calc R . . . .
H45B H 0.241050 0.669023 0.372422 0.124 Uiso 1 1 calc R . . . .
C46A C 0.1758(6) 0.7404(5) 0.3898(4) 0.082(3) Uani 1 1 d D . . . .
H46A H 0.197467 0.737203 0.432327 0.099 Uiso 0.6 1 calc R . P A 1
H46B H 0.212947 0.781219 0.386038 0.099 Uiso 0.6 1 calc R . P A 1
H46C H 0.229557 0.776596 0.391641 0.099 Uiso 0.4 1 calc R . P B 2
H46D H 0.193218 0.730327 0.429918 0.099 Uiso 0.4 1 calc R . P B 2
C49A C -0.0721(8) 0.7611(5) 0.3967(4) 0.101(3) Uani 1 1 d D . . . .
H49A H -0.099729 0.717210 0.398497 0.122 Uiso 0.6 1 calc R . P C 1
H49B H -0.093660 0.790119 0.425342 0.122 Uiso 0.6 1 calc R . P C 1
H49C H -0.048909 0.807689 0.405666 0.122 Uiso 0.4 1 calc R . P D 2
H49D H -0.113448 0.750135 0.423327 0.122 Uiso 0.4 1 calc R . P D 2
C50A C -0.2194(6) 0.7568(4) 0.3146(5) 0.112(4) Uani 1 1 d D . . . .
H50A H -0.246355 0.712253 0.314544 0.134 Uiso 0.6 1 calc R . P E 1
H50B H -0.239391 0.783341 0.346093 0.134 Uiso 0.6 1 calc R . P E 1
H50C H -0.268586 0.738079 0.333676 0.134 Uiso 0.4 1 calc R . P F 2
H50D H -0.205622 0.803493 0.327738 0.134 Uiso 0.4 1 calc R . P F 2
C55A C -0.1449(7) 0.7747(5) 0.1455(4) 0.094(3) Uani 1 1 d . . . . .
N3A N 0.0706(6) 0.7353(7) 0.3710(4) 0.075(3) Uani 0.6 1 d D U P G 1
H3AA H 0.040251 0.690946 0.371502 0.090 Uiso 0.6 1 calc R . P G 1
N4A N -0.1107(6) 0.7686(7) 0.3357(4) 0.082(4) Uani 0.6 1 d D U P G 1
H4AA H -0.093151 0.815845 0.344034 0.099 Uiso 0.6 1 calc R . P G 1
C47A C 0.0379(9) 0.7745(6) 0.4153(6) 0.071(3) Uiso 0.6 1 d D U P G 1
H47A H 0.066183 0.819768 0.418522 0.086 Uiso 0.6 1 calc R . P G 1
H47B H 0.061278 0.765537 0.455512 0.086 Uiso 0.6 1 calc R . P G 1
C51A C -0.2695(15) 0.7662(11) 0.2588(6) 0.106(6) Uiso 0.6 1 d D U P G 1
H51A H -0.251421 0.811886 0.260043 0.128 Uiso 0.6 1 calc R . P G 1
H51B H -0.341321 0.754291 0.254185 0.128 Uiso 0.6 1 calc R . P G 1
C54A C -0.2512(9) 0.7323(7) 0.2071(7) 0.080(4) Uiso 0.6 1 d D U P G 1
H54A H -0.306093 0.730601 0.171609 0.096 Uiso 0.6 1 calc R . P G 1
H54B H -0.254672 0.688268 0.211214 0.096 Uiso 0.6 1 calc R . P G 1
C56A C -0.192(2) 0.8206(15) 0.1149(15) 0.112(9) Uiso 0.4 1 d . U P H 2
H56A H -0.191329 0.812157 0.072475 0.168 Uiso 0.4 1 calc GR . P H 2
H56B H -0.154140 0.864050 0.135432 0.168 Uiso 0.4 1 calc GR . P H 2
H56C H -0.259923 0.815376 0.117055 0.168 Uiso 0.4 1 calc GR . P H 2
N3A1 N 0.0908(12) 0.7680(10) 0.3898(14) 0.116(9) Uiso 0.4 1 d D U P G 2
H3A1 H 0.110867 0.814083 0.410269 0.139 Uiso 0.4 1 calc R . P G 2
N4A1 N -0.1289(15) 0.7361(14) 0.3331(6) 0.139(12) Uiso 0.4 1 d D U P G 2
H4A1 H -0.151897 0.689592 0.328996 0.167 Uiso 0.4 1 calc R . P G 2
C48A C 0.0066(10) 0.7339(8) 0.4057(8) 0.054(4) Uiso 0.4 1 d D U P G 2
H48A H -0.014587 0.689768 0.380968 0.064 Uiso 0.4 1 calc R . P G 2
H48B H 0.027714 0.732353 0.448691 0.064 Uiso 0.4 1 calc R . P G 2
C53A C -0.2519(10) 0.7671(10) 0.1998(9) 0.071(5) Uiso 0.4 1 d D U P G 2
H53A H -0.248937 0.812895 0.211050 0.085 Uiso 0.4 1 calc R . P G 2
H53B H -0.307109 0.746497 0.162786 0.085 Uiso 0.4 1 calc R . P G 2
C52A C -0.258(3) 0.7369(16) 0.2491(8) 0.146(13) Uiso 0.4 1 d D U P G 2
H52A H -0.234490 0.698282 0.238647 0.175 Uiso 0.4 1 calc R . P G 2
H52B H -0.330180 0.721636 0.242432 0.175 Uiso 0.4 1 calc R . P G 2
C57A C -0.2372(18) 0.7754(12) 0.0993(11) 0.136(8) Uiso 0.6 1 d . U P H 1
H57A H -0.235056 0.755379 0.058923 0.204 Uiso 0.6 1 calc GR . P H 1
H57B H -0.241708 0.819215 0.100708 0.204 Uiso 0.6 1 calc GR . P H 1
H57C H -0.294958 0.751996 0.108166 0.204 Uiso 0.6 1 calc GR . P H 1
Dy1B Dy -0.49503(2) 0.24686(2) 0.23050(2) 0.03519(8) Uani 1 1 d . . . . .
Si1B Si -0.28009(10) 0.22120(7) 0.34178(7) 0.0375(3) Uani 1 1 d . . . . .
Si2B Si -0.72085(11) 0.25799(7) 0.13266(7) 0.0393(3) Uani 1 1 d . . . . .
O1B O -0.3712(3) 0.23614(19) 0.29788(19) 0.0452(9) Uani 1 1 d . . . . .
O2B O -0.6077(3) 0.25712(19) 0.15594(18) 0.0444(9) Uani 1 1 d . . . . .
N1B N -0.5766(4) 0.2280(3) 0.3088(2) 0.0492(12) Uani 1 1 d . . . . .
N2B N -0.5797(4) 0.1310(2) 0.2200(3) 0.0546(13) Uani 1 1 d . . . . .
N4B N -0.3596(5) 0.3296(3) 0.2160(3) 0.0759(18) Uani 1 1 d D . . . .
H4B H -0.402935 0.351430 0.191254 0.091 Uiso 0.5 1 calc R . P I 1
H4BA H -0.307048 0.324749 0.250313 0.091 Uiso 0.5 1 calc R . P J 2
N5B N -0.5091(4) 0.3438(2) 0.2947(3) 0.0566(13) Uani 1 1 d . . . . .
C1B C -0.1862(4) 0.2118(3) 0.2996(3) 0.0427(12) Uani 1 1 d . . . . .
C2B C -0.1821(5) 0.1552(3) 0.2658(3) 0.0581(16) Uani 1 1 d . . . . .
H2B H -0.219301 0.116932 0.270225 0.070 Uiso 1 1 calc R . . . .
C3B C -0.1258(6) 0.1521(4) 0.2256(3) 0.078(2) Uani 1 1 d . . . . .
H3B H -0.125717 0.112030 0.202750 0.093 Uiso 1 1 calc R . . . .
C4B C -0.0716(5) 0.2047(5) 0.2184(3) 0.076(2) Uani 1 1 d . . . . .
H4BB H -0.033815 0.202204 0.190288 0.092 Uiso 1 1 calc R . . . .
C5B C -0.0711(6) 0.2617(5) 0.2519(4) 0.078(2) Uani 1 1 d . . . . .
H5B H -0.031297 0.299211 0.247810 0.094 Uiso 1 1 calc R . . . .
C6B C -0.1278(5) 0.2658(4) 0.2920(3) 0.0620(17) Uani 1 1 d . . . . .
H6B H -0.126772 0.306177 0.314650 0.074 Uiso 1 1 calc R . . . .
C7B C -0.2229(4) 0.2876(3) 0.4115(2) 0.0395(11) Uani 1 1 d . . . . .
C8B C -0.1233(4) 0.3040(3) 0.4440(3) 0.0478(13) Uani 1 1 d . . . . .
H8B H -0.079879 0.280770 0.430946 0.057 Uiso 1 1 calc R . . . .
C9B C -0.0869(5) 0.3537(3) 0.4950(3) 0.0593(16) Uani 1 1 d . . . . .
H9B H -0.018688 0.364335 0.516378 0.071 Uiso 1 1 calc R . . . .
C10B C -0.1482(6) 0.3875(3) 0.5150(3) 0.0639(18) Uani 1 1 d . . . . .
H10B H -0.122771 0.421464 0.549987 0.077 Uiso 1 1 calc R . . . .
C11B C -0.2458(6) 0.3720(4) 0.4843(4) 0.0678(19) Uani 1 1 d . . . . .
H11B H -0.288825 0.394809 0.498478 0.081 Uiso 1 1 calc R . . . .
C12B C -0.2829(5) 0.3235(3) 0.4329(3) 0.0578(16) Uani 1 1 d . . . . .
H12B H -0.350884 0.314288 0.411530 0.069 Uiso 1 1 calc R . . . .
C13B C -0.3205(4) 0.1463(3) 0.3658(3) 0.0509(15) Uani 1 1 d . . . . .
C14B C -0.2951(6) 0.1422(3) 0.4262(4) 0.069(2) Uani 1 1 d . . . . .
H14B H -0.253833 0.178031 0.456387 0.083 Uiso 1 1 calc R . . . .
C15B C -0.3286(9) 0.0871(4) 0.4430(5) 0.096(3) Uani 1 1 d . . . . .
H15B H -0.309939 0.085373 0.484276 0.115 Uiso 1 1 calc R . . . .
C16B C -0.3888(7) 0.0348(4) 0.3998(7) 0.101(4) Uani 1 1 d . . . . .
H16B H -0.412566 -0.002735 0.411545 0.122 Uiso 1 1 calc R . . . .
C17B C -0.4146(6) 0.0365(4) 0.3401(6) 0.097(4) Uani 1 1 d . . . . .
H17B H -0.455236 0.000096 0.310252 0.116 Uiso 1 1 calc R . . . .
C18B C -0.3807(5) 0.0924(3) 0.3232(5) 0.078(3) Uani 1 1 d . . . . .
H18B H -0.399276 0.093505 0.281771 0.093 Uiso 1 1 calc R . . . .
C19B C -0.7357(5) 0.3248(3) 0.0931(3) 0.0486(13) Uani 1 1 d . . . . .
C20B C -0.6610(7) 0.3752(4) 0.1007(4) 0.080(2) Uani 1 1 d . . . . .
H20B H -0.598404 0.377960 0.127387 0.095 Uiso 1 1 calc R . . . .
C21B C -0.6725(8) 0.4242(4) 0.0704(5) 0.093(3) Uani 1 1 d . . . . .
H21B H -0.619424 0.460236 0.078262 0.112 Uiso 1 1 calc R . . . .
C22B C -0.7585(10) 0.4192(5) 0.0307(4) 0.093(3) Uani 1 1 d . . . . .
H22B H -0.766637 0.451599 0.009651 0.111 Uiso 1 1 calc R . . . .
C23B C -0.8345(9) 0.3685(5) 0.0202(4) 0.101(3) Uani 1 1 d . . . . .
H23B H -0.895416 0.364710 -0.008790 0.121 Uiso 1 1 calc R . . . .
C24B C -0.8229(8) 0.3220(4) 0.0519(4) 0.084(3) Uani 1 1 d . . . . .
H24B H -0.877346 0.287077 0.044813 0.101 Uiso 1 1 calc R . . . .
C25B C -0.7916(4) 0.1822(3) 0.0752(3) 0.0407(11) Uani 1 1 d . . . . .
C26B C -0.7426(4) 0.1525(3) 0.0380(3) 0.0525(14) Uani 1 1 d . . . . .
H26B H -0.674714 0.170509 0.043684 0.063 Uiso 1 1 calc R . . . .
C27B C -0.7893(5) 0.0979(3) -0.0067(4) 0.0654(19) Uani 1 1 d . . . . .
H27B H -0.754171 0.079507 -0.031951 0.078 Uiso 1 1 calc R . . . .
C28B C -0.8862(5) 0.0707(3) -0.0144(3) 0.0574(16) Uani 1 1 d . . . . .
H28B H -0.918154 0.032235 -0.043879 0.069 Uiso 1 1 calc R . . . .
C29B C -0.9372(4) 0.0987(3) 0.0204(3) 0.0540(15) Uani 1 1 d . . . . .
H29B H -1.005361 0.080496 0.013914 0.065 Uiso 1 1 calc R . . . .
C30B C -0.8903(4) 0.1536(3) 0.0651(3) 0.0475(13) Uani 1 1 d . . . . .
H30B H -0.926780 0.172021 0.089368 0.057 Uiso 1 1 calc R . . . .
C31B C -0.7746(4) 0.2659(3) 0.1987(3) 0.0496(14) Uani 1 1 d . . . . .
C32B C -0.7990(4) 0.2137(4) 0.2220(3) 0.0552(16) Uani 1 1 d . . . . .
H32B H -0.797671 0.173213 0.200624 0.066 Uiso 1 1 calc R . . . .
C33B C -0.8251(5) 0.2189(5) 0.2756(3) 0.073(2) Uani 1 1 d . . . . .
H33B H -0.841787 0.182583 0.290695 0.087 Uiso 1 1 calc R . . . .
C34B C -0.8263(6) 0.2778(6) 0.3065(3) 0.091(3) Uani 1 1 d . . . . .
H34B H -0.843655 0.282197 0.343401 0.109 Uiso 1 1 calc R . . . .
C35B C -0.8029(6) 0.3298(5) 0.2844(4) 0.086(3) Uani 1 1 d . . . . .
H35B H -0.803617 0.370269 0.306024 0.103 Uiso 1 1 calc R . . . .
C36B C -0.7782(5) 0.3236(4) 0.2309(3) 0.0686(19) Uani 1 1 d . . . . .
H36B H -0.763238 0.360127 0.215706 0.082 Uiso 1 1 calc R . . . .
C37B C -0.6048(4) 0.1699(3) 0.3153(3) 0.0441(12) Uani 1 1 d . . . . .
C39B C -0.6211(7) 0.2101(5) 0.4117(4) 0.082(2) Uani 1 1 d . . . . .
H39B H -0.634295 0.203514 0.448264 0.098 Uiso 1 1 calc R . . . .
C40B C -0.5956(6) 0.2698(4) 0.4055(3) 0.0639(18) Uani 1 1 d . . . . .
H40B H -0.593489 0.305209 0.435932 0.077 Uiso 1 1 calc R . . . .
C41B C -0.5721(4) 0.2770(3) 0.3516(2) 0.0485(14) Uani 1 1 d . . . . .
C42B C -0.5418(4) 0.3414(3) 0.3406(3) 0.0523(14) Uani 1 1 d . . . . .
C43B C -0.5487(8) 0.3968(4) 0.3833(4) 0.087(3) Uani 1 1 d . . . . .
H43D H -0.490663 0.409201 0.418719 0.130 Uiso 1 1 calc GR . . . .
H43E H -0.608579 0.386186 0.396186 0.130 Uiso 1 1 calc GR . . . .
H43F H -0.551540 0.432063 0.363467 0.130 Uiso 1 1 calc GR . . . .
C44B C -0.4771(6) 0.4037(3) 0.2780(4) 0.080(2) Uani 1 1 d D . . . .
H44C H -0.511053 0.399168 0.234822 0.096 Uiso 1 1 calc R . . . .
H44D H -0.497881 0.437464 0.302117 0.096 Uiso 1 1 calc R . . . .
C45B C -0.3700(6) 0.4234(4) 0.2874(4) 0.090(3) Uani 1 1 d D . . . .
H45C H -0.358647 0.460306 0.269395 0.108 Uiso 0.5 1 calc R . P K 1
H45D H -0.339904 0.439385 0.331602 0.108 Uiso 0.5 1 calc R . P K 1
H45E H -0.349958 0.470153 0.295729 0.108 Uiso 0.5 1 calc R . P L 2
H45F H -0.335728 0.410548 0.323508 0.108 Uiso 0.5 1 calc R . P L 2
C48B C -0.3194(7) 0.3038(4) 0.1714(4) 0.096(3) Uani 1 1 d D . . . .
H48C H -0.247128 0.321947 0.186101 0.115 Uiso 0.5 1 calc R . P M 1
H48D H -0.344185 0.319885 0.135386 0.115 Uiso 0.5 1 calc R . P M 1
H48E H -0.250063 0.305000 0.191858 0.115 Uiso 0.5 1 calc R . P N 2
H48F H -0.317054 0.333066 0.144185 0.115 Uiso 0.5 1 calc R . P N 2
C51B C -0.4506(6) 0.1339(3) 0.1259(4) 0.079(2) Uani 1 1 d D . . . .
H51C H -0.403318 0.120884 0.156707 0.094 Uiso 0.5 1 calc R . P O 1
H51D H -0.433488 0.123216 0.087432 0.094 Uiso 0.5 1 calc R . P O 1
H51E H -0.394743 0.119564 0.114735 0.094 Uiso 0.5 1 calc R . P P 2
H51F H -0.495396 0.137128 0.087886 0.094 Uiso 0.5 1 calc R . P P 2
C54B C -0.5895(6) 0.0808(4) 0.1665(4) 0.081(2) Uani 1 1 d D . . . .
H54C H -0.560336 0.047594 0.181543 0.097 Uiso 0.5 1 calc R . P Q 1
H54D H -0.661021 0.061679 0.148033 0.097 Uiso 0.5 1 calc R . P Q 1
H54E H -0.608052 0.039383 0.176389 0.097 Uiso 0.5 1 calc R . P R 2
H54F H -0.644948 0.083301 0.133267 0.097 Uiso 0.5 1 calc R . P R 2
C55B C -0.6106(4) 0.1165(3) 0.2609(3) 0.0533(15) Uani 1 1 d . . . . .
C56B C -0.6554(6) 0.0523(3) 0.2661(4) 0.070(2) Uani 1 1 d . . . . .
H56D H -0.707614 0.030218 0.228782 0.105 Uiso 1 1 calc GR . . . .
H56E H -0.683651 0.055962 0.300358 0.105 Uiso 1 1 calc GR . . . .
H56F H -0.604539 0.028401 0.272586 0.105 Uiso 1 1 calc GR . . . .
C38B C -0.6290(5) 0.1568(4) 0.3652(3) 0.0655(18) Uani 1 1 d . . . . .
H38B H -0.649890 0.114650 0.368763 0.079 Uiso 1 1 calc R . . . .
N3B N -0.4327(9) 0.2001(4) 0.1430(7) 0.060(4) Uiso 0.5 1 d D . P S 1
H3BA H -0.473232 0.211245 0.107192 0.072 Uiso 0.5 1 calc R . P S 1
C46B C -0.3120(11) 0.3815(7) 0.2664(7) 0.069(4) Uiso 0.5 1 d D . P T 1
H46E H -0.257032 0.407681 0.256391 0.083 Uiso 0.5 1 calc R . P T 1
H46F H -0.282210 0.364467 0.300721 0.083 Uiso 0.5 1 calc R . P T 1
C49B C -0.3348(9) 0.2351(4) 0.1506(7) 0.053(3) Uiso 0.5 1 d D . P S 1
H49E H -0.318969 0.226076 0.111571 0.063 Uiso 0.5 1 calc R . P S 1
H49F H -0.288156 0.220351 0.180212 0.063 Uiso 0.5 1 calc R . P S 1
C53B C -0.5481(7) 0.0943(6) 0.1176(5) 0.050(3) Uiso 0.5 1 d D . P S 1
H53C H -0.550583 0.052700 0.092416 0.060 Uiso 0.5 1 calc R . P S 1
H53D H -0.595463 0.112790 0.092427 0.060 Uiso 0.5 1 calc R . P S 1
N3B1 N -0.4109(11) 0.1963(4) 0.1608(6) 0.071(4) Uiso 0.5 1 d D . P S 2
H3B1 H -0.352325 0.190673 0.190550 0.086 Uiso 0.5 1 calc R . P S 2
C50B C -0.3637(12) 0.2402(5) 0.1331(6) 0.065(4) Uiso 0.5 1 d D . P S 2
H50E H -0.412863 0.243131 0.096719 0.078 Uiso 0.5 1 calc R . P S 2
H50F H -0.311524 0.223430 0.119487 0.078 Uiso 0.5 1 calc R . P S 2
C47B C -0.3379(10) 0.3964(4) 0.2356(5) 0.057(3) Uiso 0.5 1 d D . P T 2
H47C H -0.367934 0.412917 0.200921 0.068 Uiso 0.5 1 calc R . P T 2
H47D H -0.265481 0.412581 0.245689 0.068 Uiso 0.5 1 calc R . P T 2
C52B C -0.5037(10) 0.0817(6) 0.1441(8) 0.079(4) Uiso 0.5 1 d D . P S 2
H52C H -0.453930 0.071436 0.175631 0.095 Uiso 0.5 1 calc R . P S 2
H52D H -0.523788 0.045209 0.108673 0.095 Uiso 0.5 1 calc R . P S 2
Cl1S Cl -0.1320(5) 0.36035(18) 0.03085(19) 0.202(3) Uani 1 1 d . . . . .
Cl2S Cl -0.0127(4) 0.34967(15) 0.14462(15) 0.1489(15) Uani 1 1 d . . . . .
C1S C -0.0283(12) 0.3955(5) 0.0900(6) 0.150(6) Uani 1 1 d . . . . .
H1SA H -0.033303 0.437929 0.109363 0.180 Uiso 1 1 calc R . . . .
H1SB H 0.030346 0.401133 0.074531 0.180 Uiso 1 1 calc R . . . .
Cl3S Cl -0.0358(3) 0.85335(15) 0.62869(16) 0.1196(10) Uani 1 1 d . . . . .
Cl4S Cl 0.0305(3) 0.8815(2) 0.52926(14) 0.1533(14) Uani 1 1 d . . . . .
C2S C 0.0575(8) 0.8875(5) 0.6009(5) 0.099(3) Uani 1 1 d . . . . .
H2SA H 0.080047 0.933079 0.621462 0.118 Uiso 1 1 calc R . . . .
H2SB H 0.113903 0.868277 0.612459 0.118 Uiso 1 1 calc R . . . .
C1C C -0.4666(4) 0.9123(2) 0.1022(2) 0.0305(9) Uani 1 1 d . . . . .
C2C C -0.3889(4) 0.9403(3) 0.1545(2) 0.0448(12) Uani 1 1 d . . . . .
H2C H -0.389161 0.924926 0.189726 0.054 Uiso 1 1 calc R . . . .
C3C C -0.3116(5) 0.9894(3) 0.1574(3) 0.0534(15) Uani 1 1 d . . . . .
H3C H -0.259618 1.006165 0.193869 0.064 Uiso 1 1 calc R . . . .
C4C C -0.3090(4) 1.0144(3) 0.1078(3) 0.0453(13) Uani 1 1 d . . . . .
H4C H -0.256402 1.048619 0.109886 0.054 Uiso 1 1 calc R . . . .
C5C C -0.3847(4) 0.9885(2) 0.0550(2) 0.0359(10) Uani 1 1 d . . . . .
H5C H -0.384032 1.004856 0.020316 0.043 Uiso 1 1 calc R . . . .
C6C C -0.4620(4) 0.9386(2) 0.0523(2) 0.0331(10) Uani 1 1 d . . . . .
H6C H -0.513287 0.921684 0.015545 0.040 Uiso 1 1 calc R . . . .
C8C C -0.5240(4) 0.7859(2) 0.0691(2) 0.0360(10) Uani 1 1 d . . . . .
C9C C -0.4685(5) 0.7845(3) 0.0278(3) 0.0532(15) Uani 1 1 d . . . . .
H9C H -0.443374 0.823062 0.018270 0.064 Uiso 1 1 calc R . . . .
C10C C -0.4480(6) 0.7297(3) -0.0001(4) 0.067(2) Uani 1 1 d . . . . .
H10C H -0.411399 0.731171 -0.028814 0.081 Uiso 1 1 calc R . . . .
C11C C -0.4810(5) 0.6734(3) 0.0140(3) 0.0563(16) Uani 1 1 d . . . . .
H11C H -0.466176 0.635809 -0.004156 0.068 Uiso 1 1 calc R . . . .
C12C C -0.5356(6) 0.6724(3) 0.0547(3) 0.066(2) Uani 1 1 d . . . . .
H12C H -0.559398 0.633759 0.064624 0.080 Uiso 1 1 calc R . . . .
C13C C -0.5560(6) 0.7280(3) 0.0814(3) 0.0590(17) Uani 1 1 d . . . . .
H13C H -0.593818 0.726097 0.109460 0.071 Uiso 1 1 calc R . . . .
C14C C -0.5047(4) 0.8298(2) 0.2067(2) 0.0359(10) Uani 1 1 d . . . . .
H14C H -0.454711 0.812320 0.194954 0.043 Uiso 1 1 calc R . . . .
C15C C -0.5104(4) 0.8334(3) 0.2657(2) 0.0403(11) Uani 1 1 d . . . . .
H15C H -0.465392 0.818137 0.292844 0.048 Uiso 1 1 calc R . . . .
C16C C -0.5812(4) 0.8592(3) 0.2849(2) 0.0421(12) Uani 1 1 d . . . . .
H16C H -0.585177 0.862058 0.325189 0.050 Uiso 1 1 calc R . . . .
C17C C -0.6462(4) 0.8807(3) 0.2443(2) 0.0411(12) Uani 1 1 d . . . . .
H17C H -0.695395 0.898531 0.256795 0.049 Uiso 1 1 calc R . . . .
C18C C -0.6404(4) 0.8765(2) 0.1858(2) 0.0344(10) Uani 1 1 d . . . . .
H18C H -0.686240 0.891748 0.159111 0.041 Uiso 1 1 calc R . . . .
C19C C -0.5694(4) 0.8507(2) 0.1639(2) 0.0310(9) Uani 1 1 d . . . . .
C20C C -0.6579(4) 0.8547(2) 0.0487(2) 0.0344(10) Uani 1 1 d . . . . .
C21C C -0.7185(4) 0.8040(3) 0.0026(3) 0.0459(13) Uani 1 1 d . . . . .
H21C H -0.702969 0.763871 -0.001222 0.055 Uiso 1 1 calc R . . . .
C22C C -0.8036(5) 0.8110(4) -0.0391(3) 0.0587(17) Uani 1 1 d . . . . .
H22C H -0.843442 0.775866 -0.070719 0.070 Uiso 1 1 calc R . . . .
C23C C -0.8280(4) 0.8681(4) -0.0339(3) 0.0546(15) Uani 1 1 d . . . . .
H23C H -0.883775 0.872718 -0.062567 0.065 Uiso 1 1 calc R . . . .
C24C C -0.7730(4) 0.9180(3) 0.0119(3) 0.0493(14) Uani 1 1 d . . . . .
H24C H -0.791462 0.957263 0.016438 0.059 Uiso 1 1 calc R . . . .
C25C C -0.6889(4) 0.9113(3) 0.0525(3) 0.0412(11) Uani 1 1 d . . . . .
H25C H -0.650857 0.946885 0.084174 0.049 Uiso 1 1 calc R . . . .
B1C B -0.5555(4) 0.8502(3) 0.0968(2) 0.0309(10) Uani 1 1 d . . . . .
C26C C -0.5426(4) 0.5825(2) 0.3930(2) 0.0396(11) Uani 1 1 d . . . . .
C27C C -0.5443(4) 0.5600(2) 0.4450(2) 0.0422(12) Uani 1 1 d . . . . .
H27C H -0.487697 0.575196 0.479066 0.051 Uiso 1 1 calc R . . . .
C28C C -0.6241(5) 0.5167(3) 0.4493(3) 0.0506(14) Uani 1 1 d . . . . .
H28C H -0.621186 0.503117 0.485727 0.061 Uiso 1 1 calc R . . . .
C29C C -0.7075(5) 0.4934(3) 0.4009(3) 0.0554(15) Uani 1 1 d . . . . .
H29C H -0.763316 0.464780 0.403922 0.067 Uiso 1 1 calc R . . . .
C30C C -0.7086(5) 0.5125(3) 0.3483(3) 0.0627(18) Uani 1 1 d . . . . .
H30C H -0.764836 0.495915 0.314127 0.075 Uiso 1 1 calc R . . . .
C31C C -0.6274(5) 0.5560(3) 0.3446(3) 0.0544(15) Uani 1 1 d . . . . .
H31C H -0.630135 0.568055 0.307459 0.065 Uiso 1 1 calc R . . . .
C32C C -0.4473(4) 0.6320(3) 0.3219(3) 0.0435(12) Uani 1 1 d . . . . .
C33C C -0.5066(5) 0.6555(3) 0.2796(3) 0.0515(14) Uani 1 1 d . . . . .
H33C H -0.544372 0.682827 0.293325 0.062 Uiso 1 1 calc R . . . .
C34C C -0.5137(6) 0.6411(4) 0.2175(3) 0.0645(18) Uani 1 1 d . . . . .
H34C H -0.556428 0.657642 0.190203 0.077 Uiso 1 1 calc R . . . .
C35C C -0.4583(7) 0.6028(4) 0.1970(3) 0.074(2) Uani 1 1 d . . . . .
H35C H -0.462983 0.592057 0.155139 0.089 Uiso 1 1 calc R . . . .
C36C C -0.3959(7) 0.5801(3) 0.2371(3) 0.071(2) Uani 1 1 d . . . . .
H36C H -0.356106 0.554522 0.222972 0.086 Uiso 1 1 calc R . . . .
C37C C -0.3902(6) 0.5942(3) 0.2986(3) 0.0570(17) Uani 1 1 d . . . . .
H37C H -0.346525 0.577819 0.325512 0.068 Uiso 1 1 calc R . . . .
C38C C -0.4834(4) 0.7070(2) 0.4150(2) 0.0376(11) Uani 1 1 d . . . . .
C39C C -0.5511(4) 0.7112(3) 0.4485(2) 0.0404(11) Uani 1 1 d . . . . .
H39C H -0.583446 0.673664 0.456866 0.048 Uiso 1 1 calc R . . . .
C40C C -0.5733(5) 0.7678(3) 0.4700(3) 0.0504(14) Uani 1 1 d . . . . .
H40C H -0.619744 0.768440 0.492818 0.061 Uiso 1 1 calc R . . . .
C41C C -0.5281(5) 0.8229(3) 0.4584(3) 0.0523(15) Uani 1 1 d . . . . .
H41C H -0.542665 0.861843 0.473339 0.063 Uiso 1 1 calc R . . . .
C42C C -0.4622(5) 0.8211(3) 0.4253(3) 0.0501(14) Uani 1 1 d . . . . .
H42C H -0.431535 0.858867 0.416621 0.060 Uiso 1 1 calc R . . . .
C43C C -0.4393(4) 0.7647(3) 0.4043(3) 0.0451(12) Uani 1 1 d . . . . .
H43G H -0.392346 0.764950 0.381800 0.054 Uiso 1 1 calc R . . . .
C44C C -0.3479(5) 0.6387(3) 0.4374(3) 0.0468(13) Uani 1 1 d . . . . .
C45C C -0.2779(4) 0.6926(3) 0.4744(3) 0.0541(15) Uani 1 1 d . . . . .
H45G H -0.290771 0.732969 0.473143 0.065 Uiso 1 1 calc R . . . .
C46C C -0.1889(6) 0.6893(5) 0.5134(4) 0.078(2) Uani 1 1 d . . . . .
H46G H -0.143066 0.727267 0.537706 0.094 Uiso 1 1 calc R . . . .
C47C C -0.1675(6) 0.6326(6) 0.5169(4) 0.085(3) Uani 1 1 d . . . . .
H47E H -0.108089 0.630489 0.544035 0.102 Uiso 1 1 calc R . . . .
C48C C -0.2322(6) 0.5795(5) 0.4811(4) 0.075(2) Uani 1 1 d . . . . .
H48G H -0.217470 0.539594 0.482435 0.090 Uiso 1 1 calc R . . . .
C49C C -0.3208(5) 0.5820(3) 0.4418(3) 0.0561(16) Uani 1 1 d . . . . .
H49G H -0.364433 0.543509 0.417059 0.067 Uiso 1 1 calc R . . . .
B2C B -0.4535(5) 0.6404(3) 0.3920(3) 0.0398(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O1A Dy1A N1A 85.07(14) . . ?
O1A Dy1A N2A 93.03(15) . . ?
O1A Dy1A N5A 90.5(2) . . ?
O1A Dy1A N3A 91.7(4) . . ?
O1A Dy1A N4A 82.9(3) . . ?
O1A Dy1A N3A1 77.3(4) . . ?
O1A Dy1A N4A1 98.4(6) . . ?
O2A Dy1A O1A 176.54(15) . . ?
O2A Dy1A N1A 97.73(16) . . ?
O2A Dy1A N2A 86.30(15) . . ?
O2A Dy1A N5A 92.4(2) . . ?
O2A Dy1A N3A 84.8(4) . . ?
O2A Dy1A N4A 95.8(4) . . ?
O2A Dy1A N3A1 99.2(4) . . ?
O2A Dy1A N4A1 80.2(6) . . ?
N1A Dy1A N2A 66.09(19) . . ?
N1A Dy1A N5A 67.5(2) . . ?
N1A Dy1A N3A 145.3(2) . . ?
N1A Dy1A N4A 145.1(2) . . ?
N1A Dy1A N3A1 143.0(3) . . ?
N1A Dy1A N4A1 148.9(3) . . ?
N2A Dy1A N3A1 82.4(3) . . ?
N2A Dy1A N4A1 143.7(4) . . ?
N5A Dy1A N2A 132.9(2) . . ?
N5A Dy1A N3A 147.2(2) . . ?
N5A Dy1A N4A 79.9(2) . . ?
N5A Dy1A N3A1 143.6(3) . . ?
N5A Dy1A N4A1 81.6(3) . . ?
N3A Dy1A N2A 79.6(2) . . ?
N4A Dy1A N2A 147.1(2) . . ?
N4A Dy1A N3A 67.9(3) . . ?
N4A1 Dy1A N3A1 66.9(3) . . ?
O1A Si1A C19A 110.5(2) . . ?
O1A Si1A C25A 110.8(2) . . ?
O1A Si1A C31A 110.0(2) . . ?
C19A Si1A C25A 110.4(2) . . ?
C31A Si1A C19A 108.7(2) . . ?
C31A Si1A C25A 106.5(2) . . ?
O2A Si2A C1A 112.4(2) . . ?
O2A Si2A C7A 109.9(3) . . ?
O2A Si2A C13A 109.7(2) . . ?
C1A Si2A C7A 105.8(3) . . ?
C13A Si2A C1A 110.2(3) . . ?
C13A Si2A C7A 108.8(3) . . ?
Si1A O1A Dy1A 164.3(2) . . ?
Si2A O2A Dy1A 158.9(3) . . ?
C37A N1A Dy1A 116.1(4) . . ?
C41A N1A Dy1A 122.8(4) . . ?
C41A N1A C37A 119.7(6) . . ?
C42A N2A Dy1A 116.5(4) . . ?
C42A N2A C44A 117.6(6) . . ?
C44A N2A Dy1A 125.6(5) . . ?
C55A N5A Dy1A 116.7(5) . . ?
C55A N5A C54A 128.4(9) . . ?
C55A N5A C53A 106.1(10) . . ?
C54A N5A Dy1A 114.6(8) . . ?
C53A N5A Dy1A 133.1(9) . . ?
C2A C1A Si2A 124.0(5) . . ?
C2A C1A C6A 116.4(6) . . ?
C6A C1A Si2A 119.6(5) . . ?
C3A C2A C1A 121.6(7) . . ?
C4A C3A C2A 120.3(8) . . ?
C5A C4A C3A 118.6(8) . . ?
C6A C5A C4A 121.9(8) . . ?
C5A C6A C1A 121.2(8) . . ?
C8A C7A Si2A 120.5(5) . . ?
C12A C7A Si2A 122.6(5) . . ?
C12A C7A C8A 116.8(6) . . ?
C7A C8A C9A 121.8(7) . . ?
C10A C9A C8A 119.4(8) . . ?
C9A C10A C11A 121.0(8) . . ?
C10A C11A C12A 118.7(9) . . ?
C7A C12A C11A 122.3(8) . . ?
C14A C13A Si2A 117.7(5) . . ?
C18A C13A Si2A 125.2(5) . . ?
C18A C13A C14A 117.0(6) . . ?
C15A C14A C13A 121.3(7) . . ?
C16A C15A C14A 120.4(7) . . ?
C17A C16A C15A 119.6(7) . . ?
C16A C17A C18A 120.4(7) . . ?
C17A C18A C13A 121.2(7) . . ?
C20A C19A Si1A 122.6(4) . . ?
C24A C19A Si1A 119.7(5) . . ?
C24A C19A C20A 117.1(5) . . ?
C21A C20A C19A 121.2(6) . . ?
C22A C21A C20A 120.0(7) . . ?
C21A C22A C23A 120.4(7) . . ?
C22A C23A C24A 119.2(7) . . ?
C23A C24A C19A 122.1(6) . . ?
C26A C25A Si1A 119.3(4) . . ?
C26A C25A C30A 117.4(5) . . ?
C30A C25A Si1A 123.0(4) . . ?
C25A C26A C27A 122.0(5) . . ?
C28A C27A C26A 119.4(6) . . ?
C29A C28A C27A 119.6(5) . . ?
C28A C29A C30A 120.8(6) . . ?
C29A C30A C25A 120.7(6) . . ?
C32A C31A Si1A 119.6(4) . . ?
C32A C31A C36A 117.0(5) . . ?
C36A C31A Si1A 123.1(4) . . ?
C31A C32A C33A 122.2(6) . . ?
C32A C33A C34A 119.0(6) . . ?
C35A C34A C33A 120.2(6) . . ?
C34A C35A C36A 120.2(6) . . ?
C35A C36A C31A 121.4(6) . . ?
N1A C37A C38A 120.5(8) . . ?
N1A C37A C55A 118.9(7) . . ?
C38A C37A C55A 120.6(7) . . ?
C39A C38A C37A 118.8(9) . . ?
C38A C39A C40A 120.4(7) . . ?
C41A C40A C39A 115.7(8) . . ?
N1A C41A C40A 124.8(7) . . ?
N1A C41A C42A 114.2(5) . . ?
C40A C41A C42A 120.9(6) . . ?
N2A C42A C41A 119.3(5) . . ?
N2A C42A C43A 127.6(7) . . ?
C43A C42A C41A 113.1(6) . . ?
N2A C44A C45A 115.5(7) . . ?
C46A C45A C44A 114.2(7) . . ?
C45A C46A N3A1 133.0(14) . . ?
N3A C46A C45A 105.1(9) . . ?
N4A C49A C47A 111.9(8) . . ?
C48A C49A N4A1 106.7(11) . . ?
C51A C50A N4A 122.9(11) . . ?
C52A C50A N4A1 109(2) . . ?
N5A C55A C37A 117.2(7) . . ?
N5A C55A C56A 129.2(15) . . ?
N5A C55A C57A 116.1(13) . . ?
C37A C55A C56A 109.4(15) . . ?
C37A C55A C57A 123.3(12) . . ?
C46A N3A Dy1A 119.0(6) . . ?
C46A N3A C47A 112.7(9) . . ?
C47A N3A Dy1A 110.6(8) . . ?
C49A N4A Dy1A 115.2(6) . . ?
C49A N4A C50A 114.8(9) . . ?
C50A N4A Dy1A 122.4(6) . . ?
N3A C47A C49A 109.7(9) . . ?
C50A C51A C54A 115.9(15) . . ?
C51A C54A N5A 118.9(13) . . ?
C46A N3A1 Dy1A 103.2(14) . . ?
C48A N3A1 Dy1A 95.1(14) . . ?
C48A N3A1 C46A 119.3(13) . . ?
C49A N4A1 Dy1A 109.3(13) . . ?
C50A N4A1 Dy1A 117.1(15) . . ?
C50A N4A1 C49A 115.6(12) . . ?
C49A C48A N3A1 113.0(11) . . ?
C52A C53A N5A 98(2) . . ?
C53A C52A C50A 135(3) . . ?
O1B Dy1B N1B 80.71(15) . . ?
O1B Dy1B N2B 88.47(16) . . ?
O1B Dy1B N4B 81.2(2) . . ?
O1B Dy1B N5B 93.63(17) . . ?
O1B Dy1B N3B 92.8(3) . . ?
O1B Dy1B N3B1 81.9(4) . . ?
O2B Dy1B O1B 173.13(15) . . ?
O2B Dy1B N1B 106.05(15) . . ?
O2B Dy1B N2B 93.30(16) . . ?
O2B Dy1B N4B 94.1(2) . . ?
O2B Dy1B N5B 90.36(17) . . ?
O2B Dy1B N3B 80.8(3) . . ?
O2B Dy1B N3B1 91.8(4) . . ?
N1B Dy1B N2B 64.76(19) . . ?
N1B Dy1B N4B 138.76(19) . . ?
N1B Dy1B N5B 65.92(19) . . ?
N1B Dy1B N3B 147.8(2) . . ?
N1B Dy1B N3B1 142.4(3) . . ?
N4B Dy1B N2B 150.78(19) . . ?
N4B Dy1B N3B 69.7(2) . . ?
N5B Dy1B N2B 129.6(2) . . ?
N5B Dy1B N4B 78.6(2) . . ?
N5B Dy1B N3B 146.3(2) . . ?
N5B Dy1B N3B1 148.5(3) . . ?
N3B Dy1B N2B 83.7(2) . . ?
N3B1 Dy1B N2B 81.7(3) . . ?
N3B1 Dy1B N4B 69.8(2) . . ?
O1B Si1B C1B 107.8(2) . . ?
O1B Si1B C7B 110.9(2) . . ?
O1B Si1B C13B 110.6(2) . . ?
C1B Si1B C7B 109.3(2) . . ?
C1B Si1B C13B 109.8(3) . . ?
C13B Si1B C7B 108.5(3) . . ?
O2B Si2B C19B 111.2(3) . . ?
O2B Si2B C25B 110.0(2) . . ?
O2B Si2B C31B 109.2(2) . . ?
C25B Si2B C19B 106.5(3) . . ?
C31B Si2B C19B 110.7(3) . . ?
C31B Si2B C25B 109.1(3) . . ?
Si1B O1B Dy1B 173.3(3) . . ?
Si2B O2B Dy1B 144.7(2) . . ?
C37B N1B Dy1B 120.3(4) . . ?
C41B N1B Dy1B 118.1(4) . . ?
C41B N1B C37B 120.0(6) . . ?
C54B N2B Dy1B 121.9(5) . . ?
C55B N2B Dy1B 119.2(5) . . ?
C55B N2B C54B 118.8(6) . . ?
C48B N4B Dy1B 111.3(5) . . ?
C48B N4B C46B 127.2(8) . . ?
C48B N4B C47B 118.0(7) . . ?
C46B N4B Dy1B 115.8(8) . . ?
C47B N4B Dy1B 129.0(6) . . ?
C42B N5B Dy1B 120.6(5) . . ?
C42B N5B C44B 122.5(6) . . ?
C44B N5B Dy1B 116.9(4) . . ?
C2B C1B Si1B 124.5(5) . . ?
C2B C1B C6B 115.7(6) . . ?
C6B C1B Si1B 118.8(5) . . ?
C1B C2B C3B 122.3(7) . . ?
C4B C3B C2B 120.8(7) . . ?
C3B C4B C5B 119.2(7) . . ?
C4B C5B C6B 120.8(8) . . ?
C5B C6B C1B 121.2(7) . . ?
C8B C7B Si1B 124.3(4) . . ?
C12B C7B Si1B 118.8(4) . . ?
C12B C7B C8B 116.8(5) . . ?
C9B C8B C7B 120.8(6) . . ?
C10B C9B C8B 120.7(6) . . ?
C11B C10B C9B 119.5(6) . . ?
C10B C11B C12B 120.6(6) . . ?
C11B C12B C7B 121.6(6) . . ?
C14B C13B Si1B 122.7(5) . . ?
C18B C13B Si1B 120.2(6) . . ?
C18B C13B C14B 117.1(6) . . ?
C15B C14B C13B 121.6(9) . . ?
C16B C15B C14B 119.9(10) . . ?
C17B C16B C15B 120.4(8) . . ?
C16B C17B C18B 119.5(9) . . ?
C13B C18B C17B 121.5(9) . . ?
C20B C19B Si2B 122.9(6) . . ?
C20B C19B C24B 116.1(7) . . ?
C24B C19B Si2B 120.9(6) . . ?
C19B C20B C21B 122.4(9) . . ?
C22B C21B C20B 119.1(9) . . ?
C21B C22B C23B 120.4(8) . . ?
C22B C23B C24B 119.6(10) . . ?
C19B C24B C23B 122.3(10) . . ?
C26B C25B Si2B 118.3(4) . . ?
C30B C25B Si2B 125.5(5) . . ?
C30B C25B C26B 116.2(6) . . ?
C27B C26B C25B 122.5(6) . . ?
C28B C27B C26B 119.3(6) . . ?
C29B C28B C27B 120.0(6) . . ?
C28B C29B C30B 120.4(6) . . ?
C25B C30B C29B 121.5(6) . . ?
C32B C31B Si2B 119.6(5) . . ?
C36B C31B Si2B 122.6(6) . . ?
C36B C31B C32B 117.1(6) . . ?
C33B C32B C31B 121.8(8) . . ?
C34B C33B C32B 118.8(8) . . ?
C35B C34B C33B 120.4(8) . . ?
C34B C35B C36B 120.0(9) . . ?
C35B C36B C31B 121.8(9) . . ?
N1B C37B C55B 115.0(5) . . ?
N1B C37B C38B 123.5(6) . . ?
C38B C37B C55B 121.5(6) . . ?
C40B C39B C38B 121.9(7) . . ?
C39B C40B C41B 116.6(7) . . ?
N1B C41B C40B 122.0(7) . . ?
N1B C41B C42B 117.2(6) . . ?
C40B C41B C42B 120.8(6) . . ?
N5B C42B C41B 116.4(6) . . ?
N5B C42B C43B 124.7(7) . . ?
C43B C42B C41B 118.9(6) . . ?
C45B C44B N5B 113.9(7) . . ?
C46B C45B C44B 123.6(9) . . ?
C47B C45B C44B 113.4(9) . . ?
N4B C48B C49B 121.3(9) . . ?
N4B C48B C50B 121.5(9) . . ?
N3B C51B C53B 120.4(9) . . ?
N3B1 C51B C52B 126.3(10) . . ?
C53B C54B N2B 121.5(8) . . ?
C52B C54B N2B 117.0(9) . . ?
N2B C55B C37B 118.4(6) . . ?
N2B C55B C56B 128.1(7) . . ?
C56B C55B C37B 113.5(6) . . ?
C37B C38B C39B 115.8(7) . . ?
C51B N3B Dy1B 117.3(7) . . ?
C51B N3B C49B 116.6(9) . . ?
C49B N3B Dy1B 109.3(8) . . ?
N4B C46B C45B 118.7(11) . . ?
N3B C49B C48B 114.1(8) . . ?
C51B C53B C54B 125.2(8) . . ?
C51B N3B1 Dy1B 121.5(8) . . ?
C51B N3B1 C50B 116.6(9) . . ?
C50B N3B1 Dy1B 111.9(8) . . ?
N3B1 C50B C48B 115.3(9) . . ?
N4B C47B C45B 118.0(8) . . ?
C51B C52B C54B 126.5(10) . . ?
Cl1S C1S Cl2S 111.5(7) . . ?
Cl4S C2S Cl3S 116.7(7) . . ?
C2C C1C C6C 115.1(4) . . ?
C2C C1C B1C 123.5(4) . . ?
C6C C1C B1C 121.4(4) . . ?
C3C C2C C1C 123.1(5) . . ?
C2C C3C C4C 120.6(6) . . ?
C3C C4C C5C 118.5(5) . . ?
C4C C5C C6C 120.5(5) . . ?
C5C C6C C1C 122.2(5) . . ?
C9C C8C B1C 122.5(4) . . ?
C13C C8C C9C 114.5(5) . . ?
C13C C8C B1C 122.9(5) . . ?
C10C C9C C8C 123.6(6) . . ?
C11C C10C C9C 119.7(6) . . ?
C12C C11C C10C 119.0(5) . . ?
C11C C12C C13C 119.9(6) . . ?
C8C C13C C12C 123.3(6) . . ?
C15C C14C C19C 123.0(5) . . ?
C16C C15C C14C 120.4(5) . . ?
C15C C16C C17C 118.6(5) . . ?
C18C C17C C16C 120.6(5) . . ?
C17C C18C C19C 123.1(5) . . ?
C14C C19C C18C 114.3(4) . . ?
C14C C19C B1C 121.5(4) . . ?
C18C C19C B1C 124.0(4) . . ?
C21C C20C C25C 115.4(5) . . ?
C21C C20C B1C 123.4(5) . . ?
C25C C20C B1C 121.1(4) . . ?
C20C C21C C22C 121.2(6) . . ?
C23C C22C C21C 120.3(6) . . ?
C24C C23C C22C 120.3(6) . . ?
C23C C24C C25C 119.4(6) . . ?
C24C C25C C20C 123.3(6) . . ?
C1C B1C C20C 108.3(4) . . ?
C8C B1C C1C 108.3(4) . . ?
C8C B1C C20C 108.5(4) . . ?
C19C B1C C1C 108.5(4) . . ?
C19C B1C C8C 111.5(4) . . ?
C19C B1C C20C 111.7(4) . . ?
C27C C26C B2C 122.4(5) . . ?
C31C C26C C27C 114.2(5) . . ?
C31C C26C B2C 123.1(5) . . ?
C28C C27C C26C 123.5(6) . . ?
C29C C28C C27C 120.1(6) . . ?
C30C C29C C28C 118.7(6) . . ?
C29C C30C C31C 120.5(6) . . ?
C26C C31C C30C 122.9(6) . . ?
C33C C32C C37C 115.0(5) . . ?
C33C C32C B2C 122.4(5) . . ?
C37C C32C B2C 122.2(5) . . ?
C32C C33C C34C 123.6(6) . . ?
C35C C34C C33C 119.0(7) . . ?
C34C C35C C36C 119.8(6) . . ?
C35C C36C C37C 120.6(6) . . ?
C36C C37C C32C 121.9(7) . . ?
C39C C38C C43C 114.9(5) . . ?
C39C C38C B2C 122.8(5) . . ?
C43C C38C B2C 122.3(5) . . ?
C40C C39C C38C 122.9(5) . . ?
C41C C40C C39C 120.1(6) . . ?
C42C C41C C40C 119.2(5) . . ?
C41C C42C C43C 120.8(6) . . ?
C42C C43C C38C 122.2(5) . . ?
C45C C44C C49C 114.2(6) . . ?
C45C C44C B2C 123.8(5) . . ?
C49C C44C B2C 122.0(6) . . ?
C44C C45C C46C 122.3(7) . . ?
C47C C46C C45C 120.9(9) . . ?
C48C C47C C46C 118.7(8) . . ?
C47C C48C C49C 121.0(8) . . ?
C44C C49C C48C 122.9(8) . . ?
C26C B2C C32C 107.7(5) . . ?
C26C B2C C38C 107.0(4) . . ?
C26C B2C C44C 110.6(4) . . ?
C38C B2C C32C 110.8(4) . . ?
C44C B2C C32C 110.6(4) . . ?
C44C B2C C38C 110.0(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
Dy1A O1A 2.157(3) . ?
Dy1A O2A 2.136(4) . ?
Dy1A N1A 2.400(5) . ?
Dy1A N2A 2.570(5) . ?
Dy1A N5A 2.462(6) . ?
Dy1A N3A 2.537(9) . ?
Dy1A N4A 2.508(8) . ?
Dy1A N3A1 2.84(3) . ?
Dy1A N4A1 2.62(3) . ?
Si1A O1A 1.594(3) . ?
Si1A C19A 1.883(6) . ?
Si1A C25A 1.887(5) . ?
Si1A C31A 1.876(5) . ?
Si2A O2A 1.603(4) . ?
Si2A C1A 1.884(6) . ?
Si2A C7A 1.885(6) . ?
Si2A C13A 1.879(6) . ?
N1A C37A 1.356(8) . ?
N1A C41A 1.308(7) . ?
N2A C42A 1.244(8) . ?
N2A C44A 1.423(10) . ?
N5A C55A 1.306(12) . ?
N5A C54A 1.482(8) . ?
N5A C53A 1.468(8) . ?
C1A C2A 1.391(9) . ?
C1A C6A 1.401(9) . ?
C2A C3A 1.381(9) . ?
C3A C4A 1.370(13) . ?
C4A C5A 1.365(14) . ?
C5A C6A 1.354(12) . ?
C7A C8A 1.383(9) . ?
C7A C12A 1.349(9) . ?
C8A C9A 1.388(10) . ?
C9A C10A 1.337(12) . ?
C10A C11A 1.362(13) . ?
C11A C12A 1.396(11) . ?
C13A C14A 1.399(9) . ?
C13A C18A 1.395(8) . ?
C14A C15A 1.387(10) . ?
C15A C16A 1.374(12) . ?
C16A C17A 1.371(12) . ?
C17A C18A 1.393(10) . ?
C19A C20A 1.396(9) . ?
C19A C24A 1.391(8) . ?
C20A C21A 1.395(9) . ?
C21A C22A 1.371(11) . ?
C22A C23A 1.381(11) . ?
C23A C24A 1.391(9) . ?
C25A C26A 1.380(7) . ?
C25A C30A 1.400(8) . ?
C26A C27A 1.397(8) . ?
C27A C28A 1.381(9) . ?
C28A C29A 1.370(10) . ?
C29A C30A 1.390(9) . ?
C31A C32A 1.383(8) . ?
C31A C36A 1.397(7) . ?
C32A C33A 1.390(9) . ?
C33A C34A 1.393(10) . ?
C34A C35A 1.359(10) . ?
C35A C36A 1.391(9) . ?
C37A C38A 1.411(11) . ?
C37A C55A 1.449(12) . ?
C38A C39A 1.362(15) . ?
C39A C40A 1.432(15) . ?
C40A C41A 1.378(9) . ?
C41A C42A 1.556(8) . ?
C42A C43A 1.474(8) . ?
C44A C45A 1.533(14) . ?
C45A C46A 1.463(14) . ?
C46A N3A 1.446(8) . ?
C46A N3A1 1.466(9) . ?
C49A N4A 1.455(8) . ?
C49A C47A 1.492(13) . ?
C49A N4A1 1.464(9) . ?
C49A C48A 1.370(13) . ?
C50A N4A 1.478(8) . ?
C50A C51A 1.404(14) . ?
C50A N4A1 1.456(9) . ?
C50A C52A 1.454(16) . ?
C55A C56A 1.51(3) . ?
C55A C57A 1.50(2) . ?
N3A C47A 1.454(8) . ?
C51A C54A 1.413(14) . ?
N3A1 C48A 1.465(9) . ?
C53A C52A 1.450(16) . ?
Dy1B O1B 2.161(4) . ?
Dy1B O2B 2.158(4) . ?
Dy1B N1B 2.457(5) . ?
Dy1B N2B 2.564(5) . ?
Dy1B N4B 2.541(6) . ?
Dy1B N5B 2.460(5) . ?
Dy1B N3B 2.558(12) . ?
Dy1B N3B1 2.486(13) . ?
Si1B O1B 1.589(4) . ?
Si1B C1B 1.874(6) . ?
Si1B C7B 1.882(6) . ?
Si1B C13B 1.882(6) . ?
Si2B O2B 1.592(4) . ?
Si2B C19B 1.902(6) . ?
Si2B C25B 1.884(6) . ?
Si2B C31B 1.883(6) . ?
N1B C37B 1.321(8) . ?
N1B C41B 1.318(7) . ?
N2B C54B 1.477(9) . ?
N2B C55B 1.216(9) . ?
N4B C48B 1.397(7) . ?
N4B C46B 1.417(16) . ?
N4B C47B 1.416(8) . ?
N5B C42B 1.279(8) . ?
N5B C44B 1.472(9) . ?
C1B C2B 1.376(8) . ?
C1B C6B 1.392(9) . ?
C2B C3B 1.382(10) . ?
C3B C4B 1.335(12) . ?
C4B C5B 1.359(12) . ?
C5B C6B 1.384(10) . ?
C7B C8B 1.395(8) . ?
C7B C12B 1.394(8) . ?
C8B C9B 1.387(9) . ?
C9B C10B 1.370(10) . ?
C10B C11B 1.361(11) . ?
C11B C12B 1.377(10) . ?
C13B C14B 1.397(10) . ?
C13B C18B 1.392(10) . ?
C14B C15B 1.385(10) . ?
C15B C16B 1.376(15) . ?
C16B C17B 1.370(16) . ?
C17B C18B 1.403(11) . ?
C19B C20B 1.347(10) . ?
C19B C24B 1.371(10) . ?
C20B C21B 1.414(11) . ?
C21B C22B 1.329(14) . ?
C22B C23B 1.350(15) . ?
C23B C24B 1.386(11) . ?
C25B C26B 1.395(8) . ?
C25B C30B 1.385(8) . ?
C26B C27B 1.383(9) . ?
C27B C28B 1.365(10) . ?
C28B C29B 1.364(9) . ?
C29B C30B 1.387(9) . ?
C31B C32B 1.389(9) . ?
C31B C36B 1.378(10) . ?
C32B C33B 1.385(9) . ?
C33B C34B 1.378(13) . ?
C34B C35B 1.364(14) . ?
C35B C36B 1.372(11) . ?
C37B C55B 1.547(9) . ?
C37B C38B 1.362(9) . ?
C39B C40B 1.346(12) . ?
C39B C38B 1.421(12) . ?
C40B C41B 1.413(9) . ?
C41B C42B 1.497(10) . ?
C42B C43B 1.473(10) . ?
C44B C45B 1.469(7) . ?
C45B C46B 1.456(8) . ?
C45B C47B 1.468(8) . ?
C48B C49B 1.467(8) . ?
C48B C50B 1.459(8) . ?
C51B N3B 1.404(8) . ?
C51B C53B 1.454(8) . ?
C51B N3B1 1.405(8) . ?
C51B C52B 1.450(8) . ?
C54B C53B 1.463(8) . ?
C54B C52B 1.449(8) . ?
C55B C56B 1.486(9) . ?
N3B C49B 1.425(8) . ?
N3B1 C50B 1.420(8) . ?
Cl1S C1S 1.714(15) . ?
Cl2S C1S 1.771(14) . ?
Cl3S C2S 1.734(11) . ?
Cl4S C2S 1.605(10) . ?
C1C C2C 1.394(7) . ?
C1C C6C 1.407(7) . ?
C1C B1C 1.655(7) . ?
C2C C3C 1.379(8) . ?
C3C C4C 1.380(8) . ?
C4C C5C 1.380(8) . ?
C5C C6C 1.392(7) . ?
C8C C9C 1.393(8) . ?
C8C C13C 1.384(7) . ?
C8C B1C 1.644(7) . ?
C9C C10C 1.387(8) . ?
C10C C11C 1.375(9) . ?
C11C C12C 1.373(10) . ?
C12C C13C 1.393(8) . ?
C14C C15C 1.392(7) . ?
C14C C19C 1.405(7) . ?
C15C C16C 1.382(8) . ?
C16C C17C 1.383(8) . ?
C17C C18C 1.381(7) . ?
C18C C19C 1.413(7) . ?
C19C B1C 1.628(7) . ?
C20C C21C 1.390(7) . ?
C20C C25C 1.403(7) . ?
C20C B1C 1.658(7) . ?
C21C C22C 1.425(9) . ?
C22C C23C 1.366(10) . ?
C23C C24C 1.356(9) . ?
C24C C25C 1.400(8) . ?
C26C C27C 1.399(7) . ?
C26C C31C 1.396(8) . ?
C26C B2C 1.641(8) . ?
C27C C28C 1.386(8) . ?
C28C C29C 1.377(9) . ?
C29C C30C 1.370(10) . ?
C30C C31C 1.397(9) . ?
C32C C33C 1.389(9) . ?
C32C C37C 1.406(8) . ?
C32C B2C 1.647(8) . ?
C33C C34C 1.405(8) . ?
C34C C35C 1.369(10) . ?
C35C C36C 1.370(11) . ?
C36C C37C 1.398(9) . ?
C38C C39C 1.394(7) . ?
C38C C43C 1.409(7) . ?
C38C B2C 1.645(8) . ?
C39C C40C 1.388(8) . ?
C40C C41C 1.376(9) . ?
C41C C42C 1.362(9) . ?
C42C C43C 1.386(8) . ?
C44C C45C 1.394(9) . ?
C44C C49C 1.397(8) . ?
C44C B2C 1.644(9) . ?
C45C C46C 1.407(10) . ?
C46C C47C 1.361(13) . ?
C47C C48C 1.345(13) . ?
C48C C49C 1.399(10) . ?
