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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565086.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_1565086
loop_
_publ_author_name
'Jung, Jochen'
'Legendre, Christina M.'
'Demeshko, Serhiy'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Imidosulfonate scorpionate ligands in lanthanide single-molecule magnet
 design: slow magnetic relaxation and butterfly hysteresis in [ClDy{Ph
 ₂ PCH ₂ S(N t Bu) ₃ }
 ₂ ]
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              17194
_journal_page_last               17201
_journal_paper_doi               10.1039/D1DT03555J
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C50 H78 Cl Ho N6 P2 S2, 0.359(C4 H8 O), 0.141(C5 H12)'
_chemical_formula_sum            'C52.14 H82.56 Cl Ho N6 O0.36 P2 S2'
_chemical_formula_weight         1125.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.511(3)
_cell_length_b                   15.330(2)
_cell_length_c                   20.538(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.492
_cell_measurement_theta_min      2.2465
_cell_volume                     11136(2)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            175315
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.627
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.4290
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             4690
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         21358
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0158P)²+11.3780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17317
_reflns_number_total             21358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03555j2.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565086
_shelx_shelxl_version_number     2018/3
_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   0.840
_shelx_estimated_absorpt_t_max   0.869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1A C 0.5140(10) 0.930(3) 0.8734(17) 0.026(6) Uani 0.141(2) 1 d D U P A -1
H1AA H 0.533408 0.886299 0.867187 0.040 Uiso 0.141(2) 1 calc R U P A -1
H1AB H 0.490281 0.900928 0.881442 0.040 Uiso 0.141(2) 1 calc R U P A -1
H1AC H 0.522240 0.967071 0.910936 0.040 Uiso 0.141(2) 1 calc R U P A -1
C2A C 0.508(3) 0.987(3) 0.8115(17) 0.027(2) Uani 0.141(2) 1 d D U P A -1
H2AA H 0.484469 1.022314 0.813902 0.032 Uiso 0.141(2) 1 calc R U P A -1
H2AB H 0.529221 1.027648 0.809785 0.032 Uiso 0.141(2) 1 calc R U P A -1
C3A C 0.5038(9) 0.9317(7) 0.7489(17) 0.016(4) Uani 0.141(2) 1 d D U P A -1
H3AA H 0.485126 0.884647 0.753917 0.019 Uiso 0.141(2) 1 calc R U P A -1
H3AB H 0.528393 0.903889 0.742929 0.019 Uiso 0.141(2) 1 calc R U P A -1
C4A C 0.491(3) 0.986(3) 0.688(2) 0.0291(17) Uani 0.141(2) 1 d D U P A -1
H4AA H 0.512382 1.022619 0.676195 0.035 Uiso 0.141(2) 1 calc R U P A -1
H4AB H 0.470069 1.024458 0.697420 0.035 Uiso 0.141(2) 1 calc R U P A -1
C5A C 0.4782(11) 0.927(3) 0.6292(18) 0.040(8) Uani 0.141(2) 1 d D U P A -1
H5AA H 0.475136 0.961746 0.589244 0.060 Uiso 0.141(2) 1 calc R U P A -1
H5AB H 0.453950 0.899336 0.636691 0.060 Uiso 0.141(2) 1 calc R U P A -1
H5AC H 0.497143 0.881154 0.624503 0.060 Uiso 0.141(2) 1 calc R U P A -1
O1B O 0.5013(4) 1.0337(2) 0.7635(3) 0.0380(16) Uani 0.359(2) 1 d D U P A -2
C2B C 0.5081(8) 0.9731(11) 0.8157(6) 0.027(2) Uani 0.359(2) 1 d D U P A -2
H2BA H 0.486977 0.974068 0.844066 0.032 Uiso 0.359(2) 1 calc R U P A -2
H2BB H 0.531738 0.988233 0.842575 0.032 Uiso 0.359(2) 1 calc R U P A -2
C3B C 0.5115(7) 0.8841(8) 0.7856(10) 0.023(2) Uani 0.359(2) 1 d D U P A -2
H3BA H 0.502258 0.837806 0.813787 0.028 Uiso 0.359(2) 1 calc R U P A -2
H3BB H 0.537845 0.871231 0.776713 0.028 Uiso 0.359(2) 1 calc R U P A -2
C4B C 0.4856(7) 0.8945(8) 0.7220(10) 0.025(3) Uani 0.359(2) 1 d D U P A -2
H4BA H 0.492390 0.852751 0.688113 0.030 Uiso 0.359(2) 1 calc R U P A -2
H4BB H 0.458669 0.886557 0.729559 0.030 Uiso 0.359(2) 1 calc R U P A -2
C5B C 0.4938(6) 0.9875(10) 0.7032(5) 0.0291(17) Uani 0.359(2) 1 d D U P A -2
H5BA H 0.515953 0.989896 0.677206 0.035 Uiso 0.359(2) 1 calc R U P A -2
H5BB H 0.471744 1.013106 0.676974 0.035 Uiso 0.359(2) 1 calc R U P A -2
Ho1 Ho 0.64130(2) 0.57354(2) 0.57618(2) 0.00953(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67912(2) 0.63898(2) 0.67833(2) 0.01505(7) Uani 1 1 d . . . . .
C1 C 0.58489(4) 0.42754(10) 0.47730(7) 0.0137(3) Uani 1 1 d . . . . .
S1 S 0.66174(2) 0.40757(2) 0.50338(2) 0.01029(6) Uani 1 1 d . . . . .
P1 P 0.64872(2) 0.38485(2) 0.64390(2) 0.01212(7) Uani 1 1 d . . . . .
N1 N 0.62284(3) 0.46015(8) 0.50430(6) 0.0117(2) Uani 1 1 d . . . . .
C2 C 0.57477(4) 0.46952(11) 0.41007(7) 0.0184(3) Uani 1 1 d . . . . .
H2A H 0.589273 0.441319 0.377505 0.028 Uiso 1 1 calc R U . . .
H2B H 0.580912 0.531832 0.412274 0.028 Uiso 1 1 calc R U . . .
H2C H 0.547682 0.462169 0.397555 0.028 Uiso 1 1 calc R U . . .
S2 S 0.59846(2) 0.74637(2) 0.55595(2) 0.01067(6) Uani 1 1 d . . . . .
P2 P 0.59757(2) 0.91973(3) 0.63459(2) 0.01258(7) Uani 1 1 d . . . . .
N2 N 0.68819(3) 0.48635(8) 0.53182(6) 0.0115(2) Uani 1 1 d . . . . .
N3 N 0.67121(4) 0.34644(8) 0.44944(6) 0.0147(2) Uani 1 1 d . . . . .
C3 C 0.58033(5) 0.32848(10) 0.47211(8) 0.0179(3) Uani 1 1 d . . . . .
H3A H 0.555838 0.314629 0.448574 0.027 Uiso 1 1 calc R U . . .
H3B H 0.581550 0.303153 0.516060 0.027 Uiso 1 1 calc R U . . .
H3C H 0.600669 0.304206 0.448376 0.027 Uiso 1 1 calc R U . . .
N4 N 0.58940(3) 0.66056(8) 0.59642(6) 0.0113(2) Uani 1 1 d . . . . .
C4 C 0.55701(4) 0.46081(11) 0.52427(8) 0.0183(3) Uani 1 1 d . . . . .
H4A H 0.559910 0.524048 0.529633 0.027 Uiso 1 1 calc R U . . .
H4B H 0.562139 0.432193 0.566800 0.027 Uiso 1 1 calc R U . . .
H4C H 0.531130 0.447516 0.506465 0.027 Uiso 1 1 calc R U . . .
N5 N 0.62970(3) 0.69911(8) 0.51629(6) 0.0119(2) Uani 1 1 d . . . . .
C5 C 0.73068(4) 0.48089(10) 0.53729(7) 0.0131(3) Uani 1 1 d . . . . .
N6 N 0.56821(3) 0.80621(8) 0.52400(6) 0.0141(2) Uani 1 1 d . . . . .
C6 C 0.74505(4) 0.54274(11) 0.59234(8) 0.0179(3) Uani 1 1 d . . . . .
H6A H 0.772744 0.544115 0.595745 0.027 Uiso 1 1 calc R U . . .
H6B H 0.736437 0.522253 0.633715 0.027 Uiso 1 1 calc R U . . .
H6C H 0.735178 0.601507 0.582853 0.027 Uiso 1 1 calc R U . . .
C9 C 0.67416(4) 0.35859(10) 0.37827(7) 0.0154(3) Uani 1 1 d . . . . .
C8 C 0.74686(4) 0.38995(10) 0.55405(8) 0.0182(3) Uani 1 1 d . . . . .
H8A H 0.737347 0.348361 0.520274 0.027 Uiso 1 1 calc R U . . .
H8B H 0.739044 0.371373 0.596482 0.027 Uiso 1 1 calc R U . . .
H8C H 0.774524 0.392072 0.556107 0.027 Uiso 1 1 calc R U . . .
C7 C 0.74612(4) 0.51273(11) 0.47413(8) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.740292 0.469704 0.439401 0.028 Uiso 1 1 calc R U . . .
H7B H 0.773581 0.520200 0.481444 0.028 Uiso 1 1 calc R U . . .
H7C H 0.734373 0.568651 0.461141 0.028 Uiso 1 1 calc R U . . .
C11 C 0.71260(5) 0.32145(11) 0.36348(8) 0.0215(3) Uani 1 1 d . . . . .
H11A H 0.715019 0.324845 0.316386 0.032 Uiso 1 1 calc R U . . .
H11B H 0.714453 0.260427 0.377608 0.032 Uiso 1 1 calc R U . . .
H11C H 0.732872 0.355370 0.387000 0.032 Uiso 1 1 calc R U . . .
C10 C 0.67002(5) 0.45276(10) 0.35405(7) 0.0180(3) Uani 1 1 d . . . . .
H10A H 0.668940 0.453664 0.306211 0.027 Uiso 1 1 calc R U . . .
H10B H 0.691758 0.487082 0.372202 0.027 Uiso 1 1 calc R U . . .
H10C H 0.646723 0.477876 0.368232 0.027 Uiso 1 1 calc R U . . .
C12 C 0.64372(5) 0.30199(11) 0.34153(7) 0.0202(3) Uani 1 1 d . . . . .
H12A H 0.647559 0.301457 0.294861 0.030 Uiso 1 1 calc R U . . .
H12B H 0.618691 0.325993 0.347567 0.030 Uiso 1 1 calc R U . . .
H12C H 0.645439 0.242317 0.358642 0.030 Uiso 1 1 calc R U . . .
C13 C 0.66068(4) 0.32871(9) 0.56886(7) 0.0130(3) Uani 1 1 d . . . . .
H13A H 0.685666 0.300130 0.576727 0.016 Uiso 1 1 calc R U . . .
H13B H 0.641587 0.283198 0.556521 0.016 Uiso 1 1 calc R U . . .
C14 C 0.60989(4) 0.31994(10) 0.67216(7) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.59729(5) 0.23970(11) 0.64646(8) 0.0195(3) Uani 1 1 d . . . . .
H15 H 0.608311 0.215959 0.609874 0.023 Uiso 1 1 calc R U . . .
C16 C 0.56877(5) 0.19427(12) 0.67392(9) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.560286 0.139938 0.655844 0.031 Uiso 1 1 calc R U . . .
C17 C 0.55268(5) 0.22783(14) 0.72747(9) 0.0306(4) Uani 1 1 d . . . . .
H17 H 0.533272 0.196477 0.746290 0.037 Uiso 1 1 calc R U . . .
C18 C 0.56487(5) 0.30696(13) 0.75349(9) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.553819 0.330029 0.790273 0.036 Uiso 1 1 calc R U . . .
C19 C 0.59325(5) 0.35307(11) 0.72613(8) 0.0223(3) Uani 1 1 d . . . . .
H19 H 0.601411 0.407589 0.744296 0.027 Uiso 1 1 calc R U . . .
C20 C 0.68700(4) 0.34983(10) 0.70419(7) 0.0151(3) Uani 1 1 d . . . . .
C21 C 0.70928(4) 0.41277(11) 0.73746(7) 0.0181(3) Uani 1 1 d . . . . .
H21 H 0.705034 0.472779 0.727867 0.022 Uiso 1 1 calc R U . . .
C22 C 0.73783(5) 0.38826(13) 0.78485(8) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.752818 0.431638 0.807775 0.031 Uiso 1 1 calc R U . . .
C23 C 0.74442(5) 0.30107(13) 0.79862(8) 0.0278(4) Uani 1 1 d . . . . .
H23 H 0.764023 0.284528 0.830737 0.033 Uiso 1 1 calc R U . . .
C24 C 0.72243(5) 0.23790(12) 0.76558(8) 0.0273(4) Uani 1 1 d . . . . .
H24 H 0.727036 0.177959 0.774942 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69364(5) 0.26184(11) 0.71876(8) 0.0225(3) Uani 1 1 d . . . . .
H25 H 0.678426 0.218251 0.696570 0.027 Uiso 1 1 calc R U . . .
C26 C 0.56480(4) 0.65674(10) 0.65176(7) 0.0138(3) Uani 1 1 d . . . . .
C27 C 0.57702(5) 0.57335(10) 0.68878(8) 0.0189(3) Uani 1 1 d . . . . .
H27A H 0.573961 0.523333 0.659066 0.028 Uiso 1 1 calc R U . . .
H27B H 0.561321 0.564958 0.725188 0.028 Uiso 1 1 calc R U . . .
H27C H 0.603599 0.578362 0.705791 0.028 Uiso 1 1 calc R U . . .
C28 C 0.56938(5) 0.73269(10) 0.69975(8) 0.0202(3) Uani 1 1 d . . . . .
H28A H 0.561558 0.786946 0.677213 0.030 Uiso 1 1 calc R U . . .
H28B H 0.595920 0.737283 0.717058 0.030 Uiso 1 1 calc R U . . .
H28C H 0.553591 0.722641 0.735820 0.030 Uiso 1 1 calc R U . . .
C29 C 0.52301(4) 0.64898(12) 0.62756(8) 0.0233(3) Uani 1 1 d . . . . .
H29A H 0.514842 0.702131 0.603843 0.035 Uiso 1 1 calc R U . . .
H29B H 0.508041 0.641233 0.664995 0.035 Uiso 1 1 calc R U . . .
H29C H 0.519346 0.598591 0.598323 0.035 Uiso 1 1 calc R U . . .
C30 C 0.65299(4) 0.74263(10) 0.46840(7) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.69426(5) 0.73230(13) 0.49496(10) 0.0320(4) Uani 1 1 d . . . . .
H31A H 0.700033 0.670266 0.501669 0.048 Uiso 1 1 calc R U . . .
H31B H 0.698588 0.763324 0.536671 0.048 Uiso 1 1 calc R U . . .
H31C H 0.710660 0.756675 0.463592 0.048 Uiso 1 1 calc R U . . .
C32 C 0.64608(5) 0.83973(10) 0.45510(8) 0.0214(3) Uani 1 1 d . . . . .
H32A H 0.658941 0.857407 0.416918 0.032 Uiso 1 1 calc R U . . .
H32B H 0.656004 0.873667 0.493271 0.032 Uiso 1 1 calc R U . . .
H32C H 0.618877 0.850332 0.446589 0.032 Uiso 1 1 calc R U . . .
C33 C 0.64590(7) 0.69194(13) 0.40462(9) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.619573 0.699972 0.386967 0.052 Uiso 1 1 calc R U . . .
H33B H 0.650747 0.629816 0.412892 0.052 Uiso 1 1 calc R U . . .
H33C H 0.662816 0.713461 0.373010 0.052 Uiso 1 1 calc R U . . .
C34 C 0.53744(4) 0.78870(10) 0.47201(8) 0.0194(3) Uani 1 1 d . . . . .
C35 C 0.54645(5) 0.83548(12) 0.40953(9) 0.0280(4) Uani 1 1 d . . . . .
H35A H 0.567656 0.806243 0.391192 0.042 Uiso 1 1 calc R U . . .
H35B H 0.553242 0.896242 0.419682 0.042 Uiso 1 1 calc R U . . .
H35C H 0.524218 0.833954 0.377661 0.042 Uiso 1 1 calc R U . . .
C36 C 0.50181(5) 0.83074(13) 0.49529(10) 0.0303(4) Uani 1 1 d . . . . .
H36A H 0.506298 0.893121 0.502961 0.046 Uiso 1 1 calc R U . . .
H36B H 0.495720 0.802862 0.535992 0.046 Uiso 1 1 calc R U . . .
H36C H 0.480645 0.823089 0.461779 0.046 Uiso 1 1 calc R U . . .
C37 C 0.53068(5) 0.69216(11) 0.45630(9) 0.0254(4) Uani 1 1 d . . . . .
H37A H 0.510252 0.686470 0.421206 0.038 Uiso 1 1 calc R U . . .
H37B H 0.523593 0.661818 0.495399 0.038 Uiso 1 1 calc R U . . .
H37C H 0.553858 0.666310 0.442219 0.038 Uiso 1 1 calc R U . . .
C38 C 0.62440(4) 0.82299(9) 0.61002(7) 0.0137(3) Uani 1 1 d . . . . .
H38A H 0.646553 0.843702 0.588347 0.016 Uiso 1 1 calc R U . . .
H38B H 0.634099 0.791434 0.650105 0.016 Uiso 1 1 calc R U . . .
C39 C 0.62366(4) 0.94205(9) 0.71409(7) 0.0134(3) Uani 1 1 d . . . . .
C40 C 0.65916(4) 0.90938(10) 0.73624(8) 0.0179(3) Uani 1 1 d . . . . .
H40 H 0.672730 0.874772 0.707887 0.021 Uiso 1 1 calc R U . . .
C41 C 0.67493(5) 0.92681(11) 0.79921(8) 0.0204(3) Uani 1 1 d . . . . .
H41 H 0.699202 0.904408 0.813520 0.024 Uiso 1 1 calc R U . . .
C42 C 0.65542(5) 0.97661(12) 0.84110(8) 0.0229(3) Uani 1 1 d . . . . .
H42 H 0.666048 0.987709 0.884397 0.027 Uiso 1 1 calc R U . . .
C43 C 0.62043(5) 1.01016(13) 0.81977(9) 0.0277(4) Uani 1 1 d . . . . .
H43 H 0.607113 1.045179 0.848231 0.033 Uiso 1 1 calc R U . . .
C44 C 0.60465(5) 0.99289(11) 0.75688(8) 0.0213(3) Uani 1 1 d . . . . .
H44 H 0.580490 1.016094 0.742766 0.026 Uiso 1 1 calc R U . . .
C45 C 0.61684(4) 1.00330(10) 0.58255(7) 0.0156(3) Uani 1 1 d . . . . .
C46 C 0.65313(5) 1.03837(10) 0.59327(8) 0.0193(3) Uani 1 1 d . . . . .
H46 H 0.669264 1.020060 0.630109 0.023 Uiso 1 1 calc R U . . .
C47 C 0.66588(5) 1.09962(11) 0.55071(9) 0.0244(4) Uani 1 1 d . . . . .
H47 H 0.690605 1.123154 0.558630 0.029 Uiso 1 1 calc R U . . .
C48 C 0.64271(6) 1.12663(11) 0.49672(8) 0.0265(4) Uani 1 1 d . . . . .
H48 H 0.651619 1.168018 0.467259 0.032 Uiso 1 1 calc R U . . .
C49 C 0.60661(6) 1.09315(11) 0.48588(8) 0.0281(4) Uani 1 1 d . . . . .
H49 H 0.590584 1.111838 0.449019 0.034 Uiso 1 1 calc R U . . .
C50 C 0.59362(5) 1.03218(11) 0.52873(8) 0.0216(3) Uani 1 1 d . . . . .
H50 H 0.568636 1.010004 0.521192 0.026 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.3168 3.1241 '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
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C2A C1A 112(2) . . ?
C3A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C2A C3A C4A 113(3) . . ?
C2A C3A H3AA 109.1 . . ?
C4A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
C3A C4A C5A 112(2) . . ?
C3A C4A H4AA 109.3 . . ?
C5A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2B O1B C5B 109.6(8) . . ?
O1B C2B C3B 107.2(9) . . ?
O1B C2B H2BA 110.3 . . ?
C3B C2B H2BA 110.3 . . ?
O1B C2B H2BB 110.3 . . ?
C3B C2B H2BB 110.3 . . ?
H2BA C2B H2BB 108.5 . . ?
C2B C3B C4B 101.1(10) . . ?
C2B C3B H3BA 111.6 . . ?
C4B C3B H3BA 111.6 . . ?
C2B C3B H3BB 111.6 . . ?
C4B C3B H3BB 111.6 . . ?
H3BA C3B H3BB 109.4 . . ?
C5B C4B C3B 101.6(10) . . ?
C5B C4B H4BA 111.5 . . ?
C3B C4B H4BA 111.5 . . ?
C5B C4B H4BB 111.5 . . ?
C3B C4B H4BB 111.5 . . ?
H4BA C4B H4BB 109.3 . . ?
O1B C5B C4B 105.7(8) . . ?
O1B C5B H5BA 110.6 . . ?
C4B C5B H5BA 110.6 . . ?
O1B C5B H5BB 110.6 . . ?
C4B C5B H5BB 110.6 . . ?
H5BA C5B H5BB 108.7 . . ?
N5 Ho1 N1 104.93(4) . . ?
N5 Ho1 N4 60.80(4) . . ?
N1 Ho1 N4 110.78(4) . . ?
N5 Ho1 N2 111.31(4) . . ?
N1 Ho1 N2 60.44(4) . . ?
N4 Ho1 N2 167.60(4) . . ?
N5 Ho1 Cl1 99.45(3) . . ?
N1 Ho1 Cl1 153.63(3) . . ?
N4 Ho1 Cl1 89.73(3) . . ?
N2 Ho1 Cl1 101.39(3) . . ?
N5 Ho1 S2 30.85(3) . . ?
N1 Ho1 S2 116.71(3) . . ?
N4 Ho1 S2 30.99(3) . . ?
N2 Ho1 S2 142.16(3) . . ?
Cl1 Ho1 S2 89.451(15) . . ?
N5 Ho1 S1 118.14(3) . . ?
N1 Ho1 S1 30.80(3) . . ?
N4 Ho1 S1 141.46(3) . . ?
N2 Ho1 S1 31.15(3) . . ?
Cl1 Ho1 S1 125.957(12) . . ?
S2 Ho1 S1 141.835(11) . . ?
N5 Ho1 P1 171.48(3) . . ?
N1 Ho1 P1 67.11(3) . . ?
N4 Ho1 P1 118.17(3) . . ?
N2 Ho1 P1 68.05(3) . . ?
Cl1 Ho1 P1 88.928(13) . . ?
S2 Ho1 P1 149.127(12) . . ?
S1 Ho1 P1 56.663(12) . . ?
N1 C1 C4 105.47(11) . . ?
N1 C1 C3 116.34(12) . . ?
C4 C1 C3 107.72(12) . . ?
N1 C1 C2 108.91(12) . . ?
C4 C1 C2 108.31(13) . . ?
C3 C1 C2 109.76(12) . . ?
N3 S1 N1 124.69(7) . . ?
N3 S1 N2 124.82(7) . . ?
N1 S1 N2 95.43(6) . . ?
N3 S1 C13 98.69(7) . . ?
N1 S1 C13 104.63(7) . . ?
N2 S1 C13 106.35(7) . . ?
N3 S1 Ho1 161.47(5) . . ?
N1 S1 Ho1 48.36(4) . . ?
N2 S1 Ho1 49.94(4) . . ?
C13 S1 Ho1 99.80(5) . . ?
C14 P1 C20 99.22(7) . . ?
C14 P1 C13 104.24(7) . . ?
C20 P1 C13 102.43(7) . . ?
C14 P1 Ho1 126.17(5) . . ?
C20 P1 Ho1 125.67(5) . . ?
C13 P1 Ho1 94.27(5) . . ?
C1 N1 S1 125.23(10) . . ?
C1 N1 Ho1 132.49(9) . . ?
S1 N1 Ho1 100.83(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 S2 N4 123.60(7) . . ?
N6 S2 N5 123.21(7) . . ?
N4 S2 N5 94.13(6) . . ?
N6 S2 C38 100.09(7) . . ?
N4 S2 C38 109.19(7) . . ?
N5 S2 C38 105.49(7) . . ?
N6 S2 Ho1 154.86(5) . . ?
N4 S2 Ho1 48.75(4) . . ?
N5 S2 Ho1 47.31(4) . . ?
C38 S2 Ho1 104.97(5) . . ?
C39 P2 C45 101.68(7) . . ?
C39 P2 C38 99.20(7) . . ?
C45 P2 C38 99.91(7) . . ?
C5 N2 S1 122.34(10) . . ?
C5 N2 Ho1 137.20(9) . . ?
S1 N2 Ho1 98.90(6) . . ?
C9 N3 S1 133.06(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 N4 S2 125.71(10) . . ?
C26 N4 Ho1 129.40(9) . . ?
S2 N4 Ho1 100.26(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 N5 S2 125.38(10) . . ?
C30 N5 Ho1 129.84(9) . . ?
S2 N5 Ho1 101.84(6) . . ?
N2 C5 C6 106.70(11) . . ?
N2 C5 C7 110.53(12) . . ?
C6 C5 C7 107.91(13) . . ?
N2 C5 C8 114.83(12) . . ?
C6 C5 C8 107.68(12) . . ?
C7 C5 C8 108.91(12) . . ?
C34 N6 S2 130.57(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 115.14(12) . . ?
N3 C9 C12 107.79(12) . . ?
C10 C9 C12 109.34(13) . . ?
N3 C9 C11 106.84(12) . . ?
C10 C9 C11 110.32(13) . . ?
C12 C9 C11 107.08(13) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 109.27(8) . . ?
S1 C13 H13A 109.8 . . ?
P1 C13 H13A 109.8 . . ?
S1 C13 H13B 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 118.43(15) . . ?
C15 C14 P1 125.62(12) . . ?
C19 C14 P1 115.87(12) . . ?
C16 C15 C14 120.59(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.26(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.83(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.30(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.58(17) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.18(14) . . ?
C21 C20 P1 118.96(12) . . ?
C25 C20 P1 121.83(12) . . ?
C20 C21 C22 120.26(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.21(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.92(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.21(17) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.20(17) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
N4 C26 C28 115.19(12) . . ?
N4 C26 C29 111.85(12) . . ?
C28 C26 C29 108.34(13) . . ?
N4 C26 C27 104.56(12) . . ?
C28 C26 C27 107.90(12) . . ?
C29 C26 C27 108.73(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C33 106.17(13) . . ?
N5 C30 C31 106.74(12) . . ?
C33 C30 C31 109.54(16) . . ?
N5 C30 C32 117.51(13) . . ?
C33 C30 C32 109.33(14) . . ?
C31 C30 C32 107.38(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C35 108.89(13) . . ?
N6 C34 C37 114.77(13) . . ?
C35 C34 C37 108.52(15) . . ?
N6 C34 C36 105.97(14) . . ?
C35 C34 C36 107.73(14) . . ?
C37 C34 C36 110.74(14) . . ?
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 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 P2 116.07(8) . . ?
S2 C38 H38A 108.3 . . ?
P2 C38 H38A 108.3 . . ?
S2 C38 H38B 108.3 . . ?
P2 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 118.02(14) . . ?
C44 C39 P2 115.50(11) . . ?
C40 C39 P2 126.38(11) . . ?
C41 C40 C39 120.84(15) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.21(15) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.70(15) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.17(16) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 121.06(15) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C50 C45 C46 118.46(15) . . ?
C50 C45 P2 117.28(12) . . ?
C46 C45 P2 124.25(12) . . ?
C47 C46 C45 120.67(16) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.26(17) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.68(16) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.22(17) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 120.69(17) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
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
C1A C2A 1.54(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.54(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.54(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.54(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C2B 1.423(11) . ?
O1B C5B 1.432(11) . ?
C2B C3B 1.507(15) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.538(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.513(15) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
Ho1 N5 2.3017(12) . ?
Ho1 N1 2.3365(12) . ?
Ho1 N4 2.3419(12) . ?
Ho1 N2 2.3789(12) . ?
Ho1 Cl1 2.5907(6) . ?
Ho1 S2 3.0650(5) . ?
Ho1 S1 3.0705(5) . ?
Ho1 P1 3.2104(5) . ?
C1 N1 1.4968(18) . ?
C1 C4 1.530(2) . ?
C1 C3 1.530(2) . ?
C1 C2 1.537(2) . ?
S1 N3 1.5115(13) . ?
S1 N1 1.6009(13) . ?
S1 N2 1.6078(12) . ?
S1 C13 1.8112(14) . ?
P1 C14 1.8358(16) . ?
P1 C20 1.8359(15) . ?
P1 C13 1.8471(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 N6 1.5168(12) . ?
S2 N4 1.6038(12) . ?
S2 N5 1.6060(13) . ?
S2 C38 1.8110(15) . ?
P2 C39 1.8366(15) . ?
P2 C45 1.8389(16) . ?
P2 C38 1.8566(15) . ?
N2 C5 1.5052(18) . ?
N3 C9 1.4864(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C26 1.4950(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C30 1.4972(19) . ?
C5 C6 1.528(2) . ?
C5 C7 1.532(2) . ?
C5 C8 1.535(2) . ?
N6 C34 1.4831(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.530(2) . ?
C9 C12 1.532(2) . ?
C9 C11 1.534(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.397(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 C25 1.397(2) . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.525(2) . ?
C26 C29 1.527(2) . ?
C26 C27 1.530(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.525(2) . ?
C30 C31 1.526(2) . ?
C30 C32 1.529(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 1.528(2) . ?
C34 C37 1.529(2) . ?
C34 C36 1.534(2) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.393(2) . ?
C39 C40 1.395(2) . ?
C40 C41 1.389(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.391(2) . ?
C45 C46 1.396(2) . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
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
C1A C2A C3A C4A 171(4) . . . . ?
C2A C3A C4A C5A -166(4) . . . . ?
C5B O1B C2B C3B 10(2) . . . . ?
O1B C2B C3B C4B -29.8(18) . . . . ?
C2B C3B C4B C5B 37.4(13) . . . . ?
C2B O1B C5B C4B 15(2) . . . . ?
C3B C4B C5B O1B -33.1(16) . . . . ?
C4 C1 N1 S1 143.01(11) . . . . ?
C3 C1 N1 S1 23.71(18) . . . . ?
C2 C1 N1 S1 -100.93(14) . . . . ?
C4 C1 N1 Ho1 -20.52(17) . . . . ?
C3 C1 N1 Ho1 -139.82(11) . . . . ?
C2 C1 N1 Ho1 95.54(14) . . . . ?
N3 S1 N1 C1 34.23(15) . . . . ?
N2 S1 N1 C1 174.00(11) . . . . ?
C13 S1 N1 C1 -77.51(12) . . . . ?
Ho1 S1 N1 C1 -167.70(14) . . . . ?
N3 S1 N1 Ho1 -158.06(6) . . . . ?
N2 S1 N1 Ho1 -18.30(6) . . . . ?
C13 S1 N1 Ho1 90.19(6) . . . . ?
N3 S1 N2 C5 -34.44(14) . . . . ?
N1 S1 N2 C5 -174.13(11) . . . . ?
C13 S1 N2 C5 78.88(12) . . . . ?
Ho1 S1 N2 C5 168.02(13) . . . . ?
N3 S1 N2 Ho1 157.54(6) . . . . ?
N1 S1 N2 Ho1 17.85(6) . . . . ?
C13 S1 N2 Ho1 -89.14(6) . . . . ?
N1 S1 N3 C9 59.59(17) . . . . ?
N2 S1 N3 C9 -68.85(17) . . . . ?
C13 S1 N3 C9 174.20(15) . . . . ?
Ho1 S1 N3 C9 -1.9(3) . . . . ?
N6 S2 N4 C26 -52.74(14) . . . . ?
N5 S2 N4 C26 172.24(12) . . . . ?
C38 S2 N4 C26 64.26(13) . . . . ?
Ho1 S2 N4 C26 157.61(14) . . . . ?
N6 S2 N4 Ho1 149.65(6) . . . . ?
N5 S2 N4 Ho1 14.63(6) . . . . ?
C38 S2 N4 Ho1 -93.35(7) . . . . ?
N6 S2 N5 C30 47.65(15) . . . . ?
N4 S2 N5 C30 -177.08(12) . . . . ?
C38 S2 N5 C30 -65.86(13) . . . . ?
Ho1 S2 N5 C30 -162.11(15) . . . . ?
N6 S2 N5 Ho1 -150.24(6) . . . . ?
N4 S2 N5 Ho1 -14.97(6) . . . . ?
C38 S2 N5 Ho1 96.25(7) . . . . ?
S1 N2 C5 C6 -153.96(11) . . . . ?
Ho1 N2 C5 C6 8.47(18) . . . . ?
S1 N2 C5 C7 88.96(14) . . . . ?
Ho1 N2 C5 C7 -108.62(14) . . . . ?
S1 N2 C5 C8 -34.73(16) . . . . ?
Ho1 N2 C5 C8 127.69(13) . . . . ?
N4 S2 N6 C34 -61.26(17) . . . . ?
N5 S2 N6 C34 61.31(16) . . . . ?
C38 S2 N6 C34 177.46(14) . . . . ?
Ho1 S2 N6 C34 2.1(2) . . . . ?
S1 N3 C9 C10 5.8(2) . . . . ?
S1 N3 C9 C12 -116.50(15) . . . . ?
S1 N3 C9 C11 128.70(14) . . . . ?
N3 S1 C13 P1 -179.17(8) . . . . ?
N1 S1 C13 P1 -49.75(9) . . . . ?
N2 S1 C13 P1 50.53(9) . . . . ?
Ho1 S1 C13 P1 -0.43(8) . . . . ?
C14 P1 C13 S1 129.42(8) . . . . ?
C20 P1 C13 S1 -127.56(8) . . . . ?
Ho1 P1 C13 S1 0.40(7) . . . . ?
C20 P1 C14 C15 -96.97(14) . . . . ?
C13 P1 C14 C15 8.47(15) . . . . ?
Ho1 P1 C14 C15 114.77(13) . . . . ?
C20 P1 C14 C19 79.69(13) . . . . ?
C13 P1 C14 C19 -174.86(12) . . . . ?
Ho1 P1 C14 C19 -68.56(13) . . . . ?
C19 C14 C15 C16 0.2(2) . . . . ?
P1 C14 C15 C16 176.83(13) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
P1 C14 C19 C18 -176.83(13) . . . . ?
C14 P1 C20 C21 -129.96(13) . . . . ?
C13 P1 C20 C21 123.13(12) . . . . ?
Ho1 P1 C20 C21 18.53(15) . . . . ?
C14 P1 C20 C25 48.27(14) . . . . ?
C13 P1 C20 C25 -58.64(14) . . . . ?
Ho1 P1 C20 C25 -163.24(11) . . . . ?
C25 C20 C21 C22 -0.1(2) . . . . ?
P1 C20 C21 C22 178.14(12) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C21 C20 C25 C24 -0.6(2) . . . . ?
P1 C20 C25 C24 -178.78(13) . . . . ?
S2 N4 C26 C28 -40.99(17) . . . . ?
Ho1 N4 C26 C28 110.00(13) . . . . ?
S2 N4 C26 C29 83.28(15) . . . . ?
Ho1 N4 C26 C29 -125.73(12) . . . . ?
S2 N4 C26 C27 -159.23(11) . . . . ?
Ho1 N4 C26 C27 -8.24(16) . . . . ?
S2 N5 C30 C33 -123.80(14) . . . . ?
Ho1 N5 C30 C33 79.26(16) . . . . ?
S2 N5 C30 C31 119.40(14) . . . . ?
Ho1 N5 C30 C31 -37.54(18) . . . . ?
S2 N5 C30 C32 -1.14(19) . . . . ?
Ho1 N5 C30 C32 -158.09(11) . . . . ?
S2 N6 C34 C35 -109.81(16) . . . . ?
S2 N6 C34 C37 12.0(2) . . . . ?
S2 N6 C34 C36 134.56(14) . . . . ?
N6 S2 C38 P2 24.74(10) . . . . ?
N4 S2 C38 P2 -106.33(9) . . . . ?
N5 S2 C38 P2 153.55(8) . . . . ?
Ho1 S2 C38 P2 -157.31(7) . . . . ?
C39 P2 C38 S2 152.25(9) . . . . ?
C45 P2 C38 S2 -104.07(9) . . . . ?
C45 P2 C39 C44 97.54(13) . . . . ?
C38 P2 C39 C44 -160.25(12) . . . . ?
C45 P2 C39 C40 -86.16(15) . . . . ?
C38 P2 C39 C40 16.05(15) . . . . ?
C44 C39 C40 C41 0.3(2) . . . . ?
P2 C39 C40 C41 -175.92(13) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -1.0(3) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C40 C39 C44 C43 -0.3(2) . . . . ?
P2 C39 C44 C43 176.28(14) . . . . ?
C39 P2 C45 C50 -152.34(12) . . . . ?
C38 P2 C45 C50 106.02(13) . . . . ?
C39 P2 C45 C46 28.44(15) . . . . ?
C38 P2 C45 C46 -73.21(14) . . . . ?
C50 C45 C46 C47 -0.9(2) . . . . ?
P2 C45 C46 C47 178.32(12) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C49 0.9(3) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C48 C49 C50 C45 -0.7(3) . . . . ?
C46 C45 C50 C49 1.4(2) . . . . ?
P2 C45 C50 C49 -177.89(13) . . . . ?
