#------------------------------------------------------------------------------
#$Date: 2021-02-11 00:24:01 +0200 (Thu, 11 Feb 2021) $
#$Revision: 261869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518493.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_4518493
loop_
_publ_author_name
'Hang, Chao'
'Ramirez, Antonio'
'Chan, Collin'
'Hsiao, Yi'
'DelMonte, Albert J.'
'Simmons, Eric M.'
_publ_section_title
;
 Mechanistic Studies of a Pd-Catalyzed Direct Arylation En Route to
 Beclabuvir: Dual Role of a Tetramethylammonium Cation and an Unusual
 Turnover-Limiting Step
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2460
_journal_page_last               2472
_journal_paper_doi               10.1021/acscatal.0c05533
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C98 H140 N6 O12 P2 Pd2 S2'
_chemical_formula_sum            'C98 H140 N6 O12 P2 Pd2 S2'
_chemical_formula_weight         1933.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2621(9)
_cell_length_b                   33.0868(11)
_cell_length_c                   13.1605(4)
_cell_measurement_temperature    296.15
_cell_volume                     11871.0(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 II'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirror'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            94561
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        58.194
_diffrn_reflns_theta_max         58.194
_diffrn_reflns_theta_min         3.125
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    3.426
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.124(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         16278
_refine_ls_number_restraints     1218
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+9.5383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                15860
_reflns_number_total             16278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c05533_si_002.cif
_cod_data_source_block           L1Pd(Ar)dimer
_cod_database_code               4518493
_shelx_shelxl_version_number     2017/1
_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   0.726
_shelx_estimated_absorpt_t_min   0.684
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.876(8)
 0.124(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C51A-C52A = C51B-C52B
 1.54 with sigma of 0.02
 C51A-C48A = C51B-C48B
 1.54 with sigma of 0.02
 C52A-C53A = C52B-C53B
 1.54 with sigma of 0.02
 C50A-C53A = C50B-C53B
 1.54 with sigma of 0.02
 C48A-C51A \\sim C48B-C51B \\sim C53A-C50A \\sim C53B-C50B
 with sigma of 0.02
 C51A-C52A \\sim C51B-C52B \\sim C52A-C53A \\sim C52B-C53B
 with sigma of 0.02
 C35-C38 \\sim C35-C38A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C35-C39 \\sim C35-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C35-C37 \\sim C35-C37A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C10-C13 \\sim C10-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C12-C15 \\sim C12A-C15A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C10-C12 \\sim C10-C12A
 with sigma of 0.04
 C10-C15 \\sim C10-C15A
 with sigma of 0.04
 C11-C14 \\sim C11A-C14A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C38A) = Uanis(C38)
Uanis(C40) = Uanis(C40A)
Uanis(C37) = Uanis(C37A)
Uanis(C39A) = Uanis(C39)
Uanis(C51B) = Uanis(C51A)
Uanis(C50A) = Uanis(C50B)
Uanis(C48A) = Uanis(C48B)
Uanis(C12A) = Uanis(C12)
Uanis(C15) = Uanis(C15A)
Uanis(C11) = Uanis(C11A)
Uanis(C14A) = Uanis(C14)
Uanis(C13) = Uanis(C13A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H49C)=Sof(H49D)=Sof(C48B)=Sof(H48B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=
 Sof(C51B)=Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=
 Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(H49A)=Sof(H49B)=Sof(C48A)=Sof(H48A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=
 Sof(H53A)=Sof(H53B)=FVAR(1)
 Sof(H35A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=1-FVAR(2)
 Sof(H35)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 FVAR(2)
 Sof(H10A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=1-FVAR(3)
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C10(H10A), C10(H10), C19(H19), C23(H23), C29(H29), C35(H35), C35(H35A),
 C48A(H48A), C48B(H48B), C62(H62), C81(H81), C87(H87), C93(H93)
7.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C17(H17A,H17B), C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C49(H49C,H49D),
 C49(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,
 H53B), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D), C53B(H53C,H53D),
 C57(H57A,H57B), C60(H60A,H60B), C70(H70A,H70B), C77(H77A,H77B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C88(H88A,
 H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
  C36A(H36C,H36D), C37A(H37C,H37D), C40A(H40C,H40D), C39A(H39C,H39D), C38A(H38C,
 H38D), C11A(H11C,H11D), C12A(H12C,H12D), C14A(H14C,H14D), C15A(H15C,H15D),
 C13A(H13C,H13D)
7.c Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C75(H75A,H75B,H75C), C78(H78A,H78B,
 H78C)
7.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C16(H16), C44(H44), C46(H46), C55(H55), C56(H56), C64(H64),
 C66(H66), C67(H67), C71(H71), C72(H72), C74(H74), C80(H80)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Pd1 Pd 0.20672(2) 0.22928(2) 0.30975(3) 0.03764(14) Uani 1 1 d . . . . .
Pd2 Pd 0.43040(2) 0.23452(2) 0.19742(3) 0.03948(14) Uani 1 1 d . . . . .
P1 P 0.46212(6) 0.17540(5) 0.24845(14) 0.0452(4) Uani 1 1 d . . . . .
P2 P 0.17554(6) 0.16955(5) 0.26178(12) 0.0411(4) Uani 1 1 d . . . . .
S1 S 0.16990(6) 0.25195(6) 0.52826(13) 0.0514(4) Uani 1 1 d . . . . .
S2 S 0.46789(6) 0.25823(6) -0.02265(13) 0.0525(4) Uani 1 1 d . . . . .
O1 O 0.09407(18) 0.32703(18) 0.2897(5) 0.0671(15) Uani 1 1 d . . . . .
O2 O 0.28500(17) 0.26369(17) -0.1215(3) 0.0558(12) Uani 1 1 d . . . . .
O3 O 0.35289(17) 0.26497(17) 0.6305(3) 0.0575(12) Uani 1 1 d . . . . .
O4 O 0.53943(18) 0.3328(2) 0.2168(5) 0.0737(17) Uani 1 1 d . . . . .
O5 O 0.39727(16) 0.28667(14) 0.1388(3) 0.0443(10) Uani 1 1 d . . . . .
O6 O 0.4784(2) 0.36626(18) 0.1419(4) 0.0666(14) Uani 1 1 d . . . . .
O7 O 0.15622(19) 0.35927(18) 0.3661(4) 0.0634(13) Uani 1 1 d . . . . .
O8 O 0.23876(15) 0.28264(13) 0.3671(3) 0.0394(10) Uani 1 1 d . . . . .
O9 O 0.4579(2) 0.22491(17) 0.0468(4) 0.0625(14) Uani 1 1 d . . . . .
O10 O 0.5146(2) 0.2761(2) -0.0081(6) 0.0877(19) Uani 1 1 d . . . . .
O11 O 0.18230(19) 0.21829(16) 0.4628(4) 0.0572(13) Uani 1 1 d . . . . .
O12 O 0.1231(2) 0.2687(2) 0.5112(6) 0.0820(18) Uani 1 1 d . . . . .
N1 N 0.1702(3) 0.2336(2) 0.6448(5) 0.0651(16) Uani 1 1 d . . . . .
N2 N 0.3925(2) 0.37368(17) 0.3903(4) 0.0469(13) Uani 1 1 d . . . . .
N3 N 0.23925(19) 0.37112(16) 0.1176(4) 0.0435(12) Uani 1 1 d . . . . .
N4 N 0.2118(2) 0.28484(18) 0.5350(4) 0.0521(14) Uani 1 1 d . . . . .
N5 N 0.4248(2) 0.28994(18) -0.0295(4) 0.0514(14) Uani 1 1 d . . . . .
N6 N 0.4673(3) 0.2379(2) -0.1357(4) 0.0635(16) Uani 1 1 d . . . . .
C1 C 0.3969(2) 0.3001(2) 0.0482(5) 0.0399(14) Uani 1 1 d . . . . .
C2 C 0.1269(4) 0.2068(3) 0.6630(8) 0.084(3) Uani 1 1 d . . . . .
H2A H 0.097450 0.220853 0.644591 0.125 Uiso 1 1 calc R U . . .
H2B H 0.129992 0.182783 0.622577 0.125 Uiso 1 1 calc R U . . .
H2C H 0.125605 0.199564 0.733603 0.125 Uiso 1 1 calc R U . . .
C3 C 0.2152(4) 0.2139(3) 0.6712(6) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.242207 0.231878 0.658598 0.115 Uiso 1 1 calc R U . . .
H3B H 0.214626 0.206736 0.741843 0.115 Uiso 1 1 calc R U . . .
H3C H 0.219013 0.189955 0.630816 0.115 Uiso 1 1 calc R U . . .
C4 C 0.2393(2) 0.2959(2) 0.4560(5) 0.0413(14) Uani 1 1 d . . . . .
C5 C 0.2757(2) 0.32804(19) 0.4793(5) 0.0403(14) Uani 1 1 d . . . . .
C6 C 0.2710(2) 0.3524(2) 0.5658(5) 0.0480(15) Uani 1 1 d . . . . .
H6 H 0.245060 0.347789 0.610187 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3035(3) 0.3831(2) 0.5871(6) 0.0490(16) Uani 1 1 d . . . . .
H7 H 0.298641 0.399810 0.642902 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3438(3) 0.3886(2) 0.5236(6) 0.0512(16) Uani 1 1 d . . . . .
C9 C 0.3862(3) 0.4150(2) 0.5248(6) 0.0534(17) Uani 1 1 d . . . . .
C10 C 0.3987(4) 0.4486(2) 0.6004(8) 0.081(3) Uani 1 1 d D . . . .
H10A H 0.429656 0.460514 0.577339 0.098 Uiso 0.60(2) 1 calc R U P A 2
H10 H 0.432519 0.455529 0.582289 0.098 Uiso 0.40(2) 1 calc R U P A 1
C11 C 0.403(4) 0.4362(10) 0.706(2) 0.079(5) Uani 0.40(2) 1 d D . P A 1
H11A H 0.423576 0.412428 0.710759 0.095 Uiso 0.40(2) 1 calc R U P A 1
H11B H 0.370876 0.429734 0.732862 0.095 Uiso 0.40(2) 1 calc R U P A 1
C12 C 0.427(3) 0.4735(12) 0.769(4) 0.111(11) Uani 0.40(2) 1 d D . P A 1
H12A H 0.417381 0.469953 0.839328 0.133 Uiso 0.40(2) 1 calc R U P A 1
H12B H 0.462435 0.469615 0.766825 0.133 Uiso 0.40(2) 1 calc R U P A 1
C13 C 0.373(2) 0.4868(11) 0.589(5) 0.112(9) Uani 0.40(2) 1 d D . P A 1
H13A H 0.342303 0.485810 0.625435 0.135 Uiso 0.40(2) 1 calc R U P A 1
H13B H 0.366393 0.491739 0.518005 0.135 Uiso 0.40(2) 1 calc R U P A 1
C14 C 0.419(2) 0.5130(10) 0.745(3) 0.144(9) Uani 0.40(2) 1 d D . P A 1
H14A H 0.447427 0.528427 0.764749 0.172 Uiso 0.40(2) 1 calc R U P A 1
H14B H 0.391639 0.522397 0.786849 0.172 Uiso 0.40(2) 1 calc R U P A 1
C15 C 0.407(2) 0.5232(9) 0.634(4) 0.140(11) Uani 0.40(2) 1 d D . P A 1
H15A H 0.436842 0.525685 0.595172 0.168 Uiso 0.40(2) 1 calc R U P A 1
H15B H 0.389189 0.548620 0.630381 0.168 Uiso 0.40(2) 1 calc R U P A 1
C16 C 0.4122(3) 0.4056(2) 0.4429(6) 0.0491(16) Uani 1 1 d . . . . .
H16 H 0.440590 0.419137 0.423397 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4121(2) 0.3561(2) 0.2967(6) 0.0471(15) Uani 1 1 d . . . . .
H17A H 0.412131 0.376858 0.244650 0.057 Uiso 1 1 calc R U . . .
H17B H 0.389945 0.334930 0.274510 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4636(2) 0.33842(19) 0.3039(6) 0.0448(14) Uani 1 1 d . . . . .
C19 C 0.4708(2) 0.2968(2) 0.3573(5) 0.0464(15) Uani 1 1 d . . . . .
H19 H 0.496147 0.279569 0.327171 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4896(2) 0.3349(2) 0.4067(6) 0.0497(16) Uani 1 1 d . . . . .
H20A H 0.524844 0.339096 0.407925 0.060 Uiso 1 1 calc R U . . .
H20B H 0.472391 0.344775 0.466190 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4269(2) 0.2746(2) 0.3967(5) 0.0395(13) Uani 1 1 d . . . . .
C22 C 0.4033(2) 0.2460(2) 0.3363(4) 0.0396(14) Uani 1 1 d . . . . .
C23 C 0.5260(2) 0.1713(2) 0.2029(6) 0.0474(14) Uani 1 1 d . . . . .
H23 H 0.523689 0.170219 0.128626 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5586(3) 0.2073(2) 0.2256(6) 0.0531(17) Uani 1 1 d . . . . .
H24A H 0.564641 0.208898 0.298133 0.064 Uiso 1 1 calc R U . . .
H24B H 0.542318 0.231974 0.204535 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6073(3) 0.2027(2) 0.1687(6) 0.0572(18) Uani 1 1 d . . . . .
H25A H 0.601289 0.203560 0.096040 0.069 Uiso 1 1 calc R U . . .
H25B H 0.628734 0.225075 0.185893 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6315(3) 0.1641(3) 0.1953(8) 0.072(2) Uani 1 1 d . . . . .
H26A H 0.641921 0.165429 0.265696 0.086 Uiso 1 1 calc R U . . .
H26B H 0.660758 0.161264 0.153860 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6001(3) 0.1269(3) 0.1813(8) 0.073(2) Uani 1 1 d . . . . .
H27A H 0.594668 0.122202 0.109405 0.088 Uiso 1 1 calc R U . . .
H27B H 0.616831 0.103546 0.209103 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5517(3) 0.1323(2) 0.2338(7) 0.061(2) Uani 1 1 d . . . . .
H28A H 0.556983 0.132486 0.306682 0.073 Uiso 1 1 calc R U . . .
H28B H 0.530689 0.109569 0.217758 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4578(3) 0.1624(3) 0.3840(6) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.425621 0.172520 0.405114 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4956(3) 0.1874(3) 0.4490(6) 0.063(2) Uani 1 1 d . . . . .
H30A H 0.528537 0.177528 0.436805 0.076 Uiso 1 1 calc R U . . .
H30B H 0.494328 0.215655 0.429357 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4829(4) 0.1832(3) 0.5618(7) 0.084(3) Uani 1 1 d . . . . .
H31A H 0.508480 0.196176 0.601517 0.101 Uiso 1 1 calc R U . . .
H31B H 0.452518 0.197490 0.574970 0.101 Uiso 1 1 calc R U . . .
C32 C 0.4777(4) 0.1415(4) 0.5964(7) 0.092(3) Uani 1 1 d . . . . .
H32A H 0.509900 0.129102 0.598740 0.111 Uiso 1 1 calc R U . . .
H32B H 0.464668 0.141645 0.664958 0.111 Uiso 1 1 calc R U . . .
C33 C 0.4458(4) 0.1169(3) 0.5324(8) 0.094(3) Uani 1 1 d . . . . .
H33A H 0.412178 0.125685 0.541851 0.113 Uiso 1 1 calc R U . . .
H33B H 0.447931 0.088994 0.554705 0.113 Uiso 1 1 calc R U . . .
C34 C 0.4584(4) 0.1189(3) 0.4175(7) 0.077(2) Uani 1 1 d . . . . .
H34A H 0.490621 0.107283 0.405586 0.092 Uiso 1 1 calc R U . . .
H34B H 0.434596 0.103496 0.378753 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4292(3) 0.1341(2) 0.1827(7) 0.0638(18) Uani 1 1 d D . . . .
H35 H 0.440536 0.109147 0.215469 0.077 Uiso 0.54(2) 1 calc R U P B 1
H35A H 0.432307 0.107955 0.217314 0.077 Uiso 0.46(2) 1 calc R U P B 2
C36 C 0.3759(5) 0.1364(7) 0.205(2) 0.072(6) Uani 0.54(2) 1 d D . P B 1
H36A H 0.361848 0.159629 0.171034 0.086 Uiso 0.54(2) 1 calc R U P B 1
H36B H 0.371131 0.139914 0.277864 0.086 Uiso 0.54(2) 1 calc R U P B 1
C37 C 0.3502(8) 0.0985(8) 0.171(2) 0.102(7) Uani 0.54(2) 1 d D . P B 1
H37A H 0.315703 0.099316 0.188924 0.122 Uiso 0.54(2) 1 calc R U P B 1
H37B H 0.364965 0.074807 0.201423 0.122 Uiso 0.54(2) 1 calc R U P B 1
C38 C 0.4391(17) 0.128(2) 0.0697(18) 0.082(4) Uani 0.54(2) 1 d D . P B 1
H38A H 0.473681 0.122413 0.059235 0.098 Uiso 0.54(2) 1 calc R U P B 1
H38B H 0.431095 0.152652 0.033090 0.098 Uiso 0.54(2) 1 calc R U P B 1
C39 C 0.4082(9) 0.0928(13) 0.028(2) 0.087(7) Uani 0.54(2) 1 d D . P B 1
H39A H 0.412107 0.091293 -0.044944 0.104 Uiso 0.54(2) 1 calc R U P B 1
H39B H 0.419946 0.067642 0.057105 0.104 Uiso 0.54(2) 1 calc R U P B 1
C40 C 0.3566(9) 0.0977(9) 0.052(2) 0.098(6) Uani 0.54(2) 1 d D . P B 1
H40A H 0.337886 0.075492 0.023819 0.118 Uiso 0.54(2) 1 calc R U P B 1
H40B H 0.344421 0.122706 0.023290 0.118 Uiso 0.54(2) 1 calc R U P B 1
C41 C 0.5099(4) 0.2132(3) -0.1519(7) 0.080(3) Uani 1 1 d . . . . .
H41A H 0.538727 0.228128 -0.133504 0.120 Uiso 1 1 calc R U . . .
H41B H 0.507616 0.189310 -0.110878 0.120 Uiso 1 1 calc R U . . .
H41C H 0.511726 0.205714 -0.222306 0.120 Uiso 1 1 calc R U . . .
C42 C 0.4213(4) 0.2172(3) -0.1623(7) 0.082(3) Uani 1 1 d . . . . .
H42A H 0.394154 0.234978 -0.150018 0.123 Uiso 1 1 calc R U . . .
H42B H 0.421988 0.209758 -0.232750 0.123 Uiso 1 1 calc R U . . .
H42C H 0.417877 0.193354 -0.121322 0.123 Uiso 1 1 calc R U . . .
C43 C 0.3589(2) 0.3317(2) 0.0276(5) 0.0413(14) Uani 1 1 d . . . . .
C44 C 0.3186(2) 0.33463(19) 0.0909(5) 0.0371(13) Uani 1 1 d . . . . .
H44 H 0.315750 0.317763 0.147157 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2827(2) 0.36287(19) 0.0699(5) 0.0402(14) Uani 1 1 d . . . . .
C46 C 0.2182(3) 0.4029(2) 0.0667(6) 0.0491(16) Uani 1 1 d . . . . .
H46 H 0.188370 0.414500 0.084992 0.059 Uiso 1 1 calc R U . . .
C47 C 0.2452(3) 0.4154(2) -0.0124(6) 0.0553(17) Uani 1 1 d . . . . .
C49 C 0.2254(4) 0.4300(3) -0.1981(7) 0.077(2) Uani 1 1 d . . . . .
H49C H 0.252945 0.413685 -0.220364 0.092 Uiso 0.471(9) 1 calc R U P C 2
H49D H 0.195740 0.413895 -0.199616 0.092 Uiso 0.471(9) 1 calc R U P C 2
H49A H 0.258553 0.423441 -0.219341 0.092 Uiso 0.529(9) 1 calc R U P C 1
H49B H 0.207001 0.404961 -0.196613 0.092 Uiso 0.529(9) 1 calc R U P C 1
C48A C 0.2281(13) 0.4475(8) -0.082(4) 0.070(3) Uani 0.529(9) 1 d D . P C 1
H48A H 0.196063 0.457846 -0.061003 0.084 Uiso 0.529(9) 1 calc R U P C 1
C50A C 0.2023(7) 0.4578(6) -0.2809(15) 0.072(4) Uani 0.529(9) 1 d D . P C 1
H50A H 0.201718 0.444655 -0.346737 0.086 Uiso 0.529(9) 1 calc R U P C 1
H50B H 0.169214 0.465903 -0.262648 0.086 Uiso 0.529(9) 1 calc R U P C 1
C51A C 0.2643(8) 0.4820(5) -0.0973(16) 0.096(4) Uani 0.529(9) 1 d D . P C 1
H51A H 0.295158 0.471921 -0.124136 0.115 Uiso 0.529(9) 1 calc R U P C 1
H51B H 0.270680 0.495571 -0.033328 0.115 Uiso 0.529(9) 1 calc R U P C 1
C52A C 0.2400(12) 0.5110(5) -0.173(2) 0.171(15) Uani 0.529(9) 1 d D . P C 1
H52A H 0.207109 0.517241 -0.150005 0.205 Uiso 0.529(9) 1 calc R U P C 1
H52B H 0.258468 0.536078 -0.175082 0.205 Uiso 0.529(9) 1 calc R U P C 1
C53A C 0.2373(9) 0.4936(6) -0.2799(19) 0.137(10) Uani 0.529(9) 1 d D . P C 1
H53A H 0.269643 0.484937 -0.301535 0.165 Uiso 0.529(9) 1 calc R U P C 1
H53B H 0.225847 0.514144 -0.326874 0.165 Uiso 0.529(9) 1 calc R U P C 1
C48B C 0.2343(15) 0.4478(10) -0.095(4) 0.070(3) Uani 0.471(9) 1 d D . P C 2
H48B H 0.263604 0.464769 -0.100037 0.084 Uiso 0.471(9) 1 calc R U P C 2
C50B C 0.2208(7) 0.4642(7) -0.2549(18) 0.072(4) Uani 0.471(9) 1 d D . P C 2
H50C H 0.222701 0.456301 -0.325786 0.086 Uiso 0.471(9) 1 calc R U P C 2
H50D H 0.249223 0.481000 -0.241183 0.086 Uiso 0.471(9) 1 calc R U P C 2
C51B C 0.1935(10) 0.4745(5) -0.0517(16) 0.096(4) Uani 0.471(9) 1 d D . P C 2
H51C H 0.165320 0.458070 -0.033464 0.115 Uiso 0.471(9) 1 calc R U P C 2
H51D H 0.204861 0.488416 0.008642 0.115 Uiso 0.471(9) 1 calc R U P C 2
C52B C 0.1793(11) 0.5050(6) -0.1334(15) 0.106(7) Uani 0.471(9) 1 d D . P C 2
H52C H 0.147774 0.516387 -0.114637 0.127 Uiso 0.471(9) 1 calc R U P C 2
H52D H 0.203012 0.526772 -0.131350 0.127 Uiso 0.471(9) 1 calc R U P C 2
C53B C 0.1755(6) 0.4906(5) -0.2427(14) 0.080(5) Uani 0.471(9) 1 d D . P C 2
H53C H 0.176177 0.513247 -0.289643 0.096 Uiso 0.471(9) 1 calc R U P C 2
H53D H 0.145736 0.475197 -0.253674 0.096 Uiso 0.471(9) 1 calc R U P C 2
C54 C 0.2868(3) 0.3899(2) -0.0134(5) 0.0467(15) Uani 1 1 d . . . . .
C55 C 0.3292(3) 0.3864(2) -0.0766(5) 0.0502(16) Uani 1 1 d . . . . .
H55 H 0.333020 0.403783 -0.131605 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3640(2) 0.3579(2) -0.0573(5) 0.0456(15) Uani 1 1 d . . . . .
H56 H 0.391120 0.355644 -0.099664 0.055 Uiso 1 1 calc R U . . .
C57 C 0.2217(2) 0.3528(2) 0.2099(5) 0.0461(15) Uani 1 1 d . . . . .
H57A H 0.221351 0.373273 0.262779 0.055 Uiso 1 1 calc R U . . .
H57B H 0.244830 0.332096 0.230406 0.055 Uiso 1 1 calc R U . . .
C58 C 0.1701(2) 0.33369(19) 0.2032(5) 0.0402(13) Uani 1 1 d . . . . .
C59 C 0.1363(3) 0.3389(2) 0.2891(6) 0.0501(16) Uani 1 1 d . . . . .
C60 C 0.1246(4) 0.3664(3) 0.4530(8) 0.090(3) Uani 1 1 d . . . . .
H60A H 0.091615 0.372596 0.430143 0.108 Uiso 1 1 calc R U . . .
H60B H 0.123131 0.342284 0.494988 0.108 Uiso 1 1 calc R U . . .
C61 C 0.1430(6) 0.3982(5) 0.5086(13) 0.169(9) Uani 1 1 d . . . . .
H61A H 0.122201 0.403013 0.566289 0.253 Uiso 1 1 calc R U . . .
H61B H 0.175469 0.391715 0.531551 0.253 Uiso 1 1 calc R U . . .
H61C H 0.144047 0.421936 0.466900 0.253 Uiso 1 1 calc R U . . .
C62 C 0.1641(2) 0.2921(2) 0.1496(5) 0.0398(14) Uani 1 1 d . . . . .
H62 H 0.138878 0.274597 0.179263 0.048 Uiso 1 1 calc R U . . .
C63 C 0.2088(2) 0.2700(2) 0.1096(5) 0.0435(14) Uani 1 1 d . . . . .
C64 C 0.2253(2) 0.2770(2) 0.0122(5) 0.0448(15) Uani 1 1 d . . . . .
H64 H 0.208100 0.294857 -0.029121 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2667(2) 0.2581(2) -0.0256(5) 0.0440(14) Uani 1 1 d . . . . .
C66 C 0.2917(2) 0.2322(2) 0.0367(5) 0.0469(14) Uani 1 1 d . . . . .
H66 H 0.320341 0.219880 0.013753 0.056 Uiso 1 1 calc R U . . .
C67 C 0.2747(2) 0.2242(2) 0.1338(5) 0.0458(15) Uani 1 1 d . . . . .
H67 H 0.292309 0.206550 0.174920 0.055 Uiso 1 1 calc R U . . .
C68 C 0.2321(2) 0.24162(19) 0.1719(4) 0.0383(13) Uani 1 1 d . . . . .
C69 C 0.2599(3) 0.2930(3) -0.1860(6) 0.069(2) Uani 1 1 d . . . . .
H69A H 0.275937 0.294235 -0.250909 0.104 Uiso 1 1 calc R U . . .
H69B H 0.226398 0.284837 -0.195229 0.104 Uiso 1 1 calc R U . . .
H69C H 0.260874 0.319114 -0.154454 0.104 Uiso 1 1 calc R U . . .
C70 C 0.1447(3) 0.3294(2) 0.0991(6) 0.0519(17) Uani 1 1 d . . . . .
H70A H 0.109367 0.332963 0.096775 0.062 Uiso 1 1 calc R U . . .
H70B H 0.162052 0.339391 0.039888 0.062 Uiso 1 1 calc R U . . .
C71 C 0.3622(2) 0.2276(2) 0.3733(5) 0.0420(14) Uani 1 1 d . . . . .
H71 H 0.344885 0.209935 0.331569 0.050 Uiso 1 1 calc R U . . .
C72 C 0.3454(2) 0.2344(2) 0.4708(5) 0.0459(14) Uani 1 1 d . . . . .
H72 H 0.317288 0.221464 0.494064 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3709(2) 0.2607(2) 0.5339(5) 0.0451(15) Uani 1 1 d . . . . .
C74 C 0.4115(2) 0.2805(2) 0.4960(5) 0.0419(15) Uani 1 1 d . . . . .
H74 H 0.428758 0.298151 0.537753 0.050 Uiso 1 1 calc R U . . .
C75 C 0.3766(3) 0.2946(3) 0.6930(6) 0.0615(19) Uani 1 1 d . . . . .
H75A H 0.361285 0.295197 0.758601 0.092 Uiso 1 1 calc R U . . .
H75B H 0.410650 0.287734 0.700463 0.092 Uiso 1 1 calc R U . . .
H75C H 0.373848 0.320704 0.661649 0.092 Uiso 1 1 calc R U . . .
C76 C 0.4986(3) 0.3450(2) 0.2170(6) 0.0513(16) Uani 1 1 d . . . . .
C77 C 0.5098(4) 0.3745(4) 0.0570(8) 0.095(3) Uani 1 1 d . . . . .
H77A H 0.543009 0.379133 0.080765 0.114 Uiso 1 1 calc R U . . .
H77B H 0.510283 0.351299 0.011814 0.114 Uiso 1 1 calc R U . . .
C78 C 0.4931(5) 0.4086(5) 0.0040(11) 0.136(5) Uani 1 1 d . . . . .
H78A H 0.514380 0.413787 -0.052663 0.204 Uiso 1 1 calc R U . . .
H78B H 0.460392 0.403781 -0.020276 0.204 Uiso 1 1 calc R U . . .
H78C H 0.493052 0.431559 0.048534 0.204 Uiso 1 1 calc R U . . .
C79 C 0.3492(2) 0.36299(19) 0.4383(5) 0.0393(13) Uani 1 1 d . . . . .
C80 C 0.3145(2) 0.33355(18) 0.4136(5) 0.0381(13) Uani 1 1 d . . . . .
H80 H 0.317548 0.318162 0.354747 0.046 Uiso 1 1 calc R U . . .
C81 C 0.1807(3) 0.1547(3) 0.1253(6) 0.0573(18) Uani 1 1 d . . . . .
H81 H 0.212987 0.165096 0.105877 0.069 Uiso 1 1 calc R U . . .
C82 C 0.1464(3) 0.1779(3) 0.0580(6) 0.063(2) Uani 1 1 d . . . . .
H82A H 0.148524 0.206405 0.074862 0.076 Uiso 1 1 calc R U . . .
H82B H 0.113062 0.169133 0.070893 0.076 Uiso 1 1 calc R U . . .
C83 C 0.1579(5) 0.1724(4) -0.0537(7) 0.100(3) Uani 1 1 d . . . . .
H83A H 0.131735 0.184230 -0.093910 0.120 Uiso 1 1 calc R U . . .
H83B H 0.188027 0.186580 -0.069895 0.120 Uiso 1 1 calc R U . . .
C84 C 0.1632(4) 0.1292(4) -0.0810(8) 0.101(3) Uani 1 1 d . . . . .
H84A H 0.175091 0.127342 -0.150354 0.122 Uiso 1 1 calc R U . . .
H84B H 0.131186 0.116483 -0.078684 0.122 Uiso 1 1 calc R U . . .
C85 C 0.1983(4) 0.1054(4) -0.0115(9) 0.100(3) Uani 1 1 d . . . . .
H85A H 0.197369 0.076927 -0.028920 0.121 Uiso 1 1 calc R U . . .
H85B H 0.231659 0.114984 -0.021005 0.121 Uiso 1 1 calc R U . . .
C86 C 0.1836(4) 0.1109(3) 0.0958(8) 0.076(2) Uani 1 1 d . . . . .
H86A H 0.207041 0.097354 0.139410 0.091 Uiso 1 1 calc R U . . .
H86B H 0.151791 0.098404 0.106375 0.091 Uiso 1 1 calc R U . . .
C87 C 0.1110(2) 0.16655(18) 0.3019(6) 0.0437(14) Uani 1 1 d . . . . .
H87 H 0.112156 0.165479 0.376322 0.052 Uiso 1 1 calc R U . . .
C88 C 0.0848(2) 0.1267(2) 0.2697(6) 0.0525(18) Uani 1 1 d . . . . .
H88A H 0.080666 0.126349 0.196469 0.063 Uiso 1 1 calc R U . . .
H88B H 0.104927 0.103734 0.288550 0.063 Uiso 1 1 calc R U . . .
C89 C 0.0354(3) 0.1233(2) 0.3202(8) 0.067(2) Uani 1 1 d . . . . .
H89A H 0.039935 0.120736 0.393057 0.080 Uiso 1 1 calc R U . . .
H89B H 0.019070 0.099039 0.296322 0.080 Uiso 1 1 calc R U . . .
C90 C 0.0031(3) 0.1596(2) 0.2987(7) 0.0611(18) Uani 1 1 d . . . . .
H90A H -0.027286 0.157259 0.336690 0.073 Uiso 1 1 calc R U . . .
H90B H -0.004939 0.160459 0.226930 0.073 Uiso 1 1 calc R U . . .
C91 C 0.0297(3) 0.1983(2) 0.3291(6) 0.0564(18) Uani 1 1 d . . . . .
H91A H 0.009428 0.221378 0.311337 0.068 Uiso 1 1 calc R U . . .
H91B H 0.034233 0.198546 0.402195 0.068 Uiso 1 1 calc R U . . .
C92 C 0.0791(2) 0.2026(2) 0.2780(5) 0.0478(16) Uani 1 1 d . . . . .
H92A H 0.074646 0.204686 0.205032 0.057 Uiso 1 1 calc R U . . .
H92B H 0.095047 0.227079 0.301420 0.057 Uiso 1 1 calc R U . . .
C93 C 0.2075(3) 0.1285(2) 0.3342(6) 0.0531(16) Uani 1 1 d . . . . .
H93 H 0.203507 0.103242 0.296097 0.064 Uiso 1 1 calc R U . . .
C94 C 0.1884(4) 0.1213(3) 0.4420(7) 0.076(2) Uani 1 1 d . . . . .
H94A H 0.192424 0.145769 0.481804 0.092 Uiso 1 1 calc R U . . .
H94B H 0.153671 0.114984 0.439372 0.092 Uiso 1 1 calc R U . . .
C95 C 0.2887(5) 0.1020(4) 0.3977(15) 0.147(6) Uani 1 1 d . . . . .
H95A H 0.286412 0.077508 0.357482 0.176 Uiso 1 1 calc R U . . .
H95B H 0.323204 0.108785 0.404493 0.176 Uiso 1 1 calc R U . . .
C96 C 0.2160(4) 0.0867(3) 0.4927(8) 0.092(3) Uani 1 1 d . . . . .
H96A H 0.202529 0.082261 0.560041 0.110 Uiso 1 1 calc R U . . .
H96B H 0.211015 0.062176 0.453581 0.110 Uiso 1 1 calc R U . . .
C97 C 0.2675(5) 0.0944(4) 0.5011(14) 0.139(6) Uani 1 1 d . . . . .
H97A H 0.283614 0.071337 0.532041 0.167 Uiso 1 1 calc R U . . .
H97B H 0.272913 0.117753 0.544212 0.167 Uiso 1 1 calc R U . . .
C98 C 0.2614(3) 0.1375(3) 0.3402(10) 0.098(4) Uani 1 1 d . . . . .
H98A H 0.266574 0.162715 0.376154 0.117 Uiso 1 1 calc R U . . .
H98B H 0.274756 0.140339 0.272201 0.117 Uiso 1 1 calc R U . . .
C36A C 0.3776(7) 0.1449(8) 0.159(2) 0.075(7) Uani 0.46(2) 1 d D . P B 2
H36C H 0.361662 0.153575 0.220847 0.090 Uiso 0.46(2) 1 calc R U P B 2
H36D H 0.377813 0.167741 0.112483 0.090 Uiso 0.46(2) 1 calc R U P B 2
C37A C 0.3481(9) 0.1122(11) 0.113(2) 0.102(7) Uani 0.46(2) 1 d D . P B 2
H37C H 0.313607 0.119470 0.112564 0.122 Uiso 0.46(2) 1 calc R U P B 2
H37D H 0.352003 0.087359 0.151065 0.122 Uiso 0.46(2) 1 calc R U P B 2
C40A C 0.3671(11) 0.1065(11) 0.001(2) 0.098(6) Uani 0.46(2) 1 d D . P B 2
H40C H 0.351100 0.083682 -0.031260 0.118 Uiso 0.46(2) 1 calc R U P B 2
H40D H 0.361214 0.130559 -0.039060 0.118 Uiso 0.46(2) 1 calc R U P B 2
C39A C 0.4195(11) 0.0991(16) 0.013(3) 0.087(7) Uani 0.46(2) 1 d D . P B 2
H39C H 0.434195 0.096628 -0.054141 0.104 Uiso 0.46(2) 1 calc R U P B 2
H39D H 0.424196 0.073647 0.047906 0.104 Uiso 0.46(2) 1 calc R U P B 2
C38A C 0.446(2) 0.133(2) 0.072(2) 0.082(4) Uani 0.46(2) 1 d D . P B 2
H38C H 0.481105 0.128170 0.069222 0.098 Uiso 0.46(2) 1 calc R U P B 2
H38D H 0.439310 0.158640 0.039900 0.098 Uiso 0.46(2) 1 calc R U P B 2
C11A C 0.408(3) 0.4313(7) 0.6996(14) 0.079(5) Uani 0.60(2) 1 d D . P A 2
H11C H 0.437252 0.414434 0.696873 0.095 Uiso 0.60(2) 1 calc R U P A 2
H11D H 0.380699 0.414579 0.720267 0.095 Uiso 0.60(2) 1 calc R U P A 2
C12A C 0.4162(19) 0.4676(8) 0.782(2) 0.111(11) Uani 0.60(2) 1 d D . P A 2
H12C H 0.414144 0.455996 0.849053 0.133 Uiso 0.60(2) 1 calc R U P A 2
H12D H 0.449330 0.477784 0.773169 0.133 Uiso 0.60(2) 1 calc R U P A 2
C14A C 0.3847(13) 0.5000(8) 0.778(2) 0.144(9) Uani 0.60(2) 1 d D . P A 2
H14C H 0.397191 0.521240 0.821417 0.172 Uiso 0.60(2) 1 calc R U P A 2
H14D H 0.353008 0.491762 0.803857 0.172 Uiso 0.60(2) 1 calc R U P A 2
C15A C 0.3780(13) 0.5171(7) 0.669(2) 0.140(11) Uani 0.60(2) 1 d D . P A 2
H15C H 0.408358 0.529180 0.646109 0.168 Uiso 0.60(2) 1 calc R U P A 2
H15D H 0.352737 0.537731 0.669522 0.168 Uiso 0.60(2) 1 calc R U P A 2
C13A C 0.3623(15) 0.4803(8) 0.594(4) 0.112(9) Uani 0.60(2) 1 d D . P A 2
H13C H 0.330469 0.469795 0.614192 0.135 Uiso 0.60(2) 1 calc R U P A 2
H13D H 0.359914 0.490076 0.525023 0.135 Uiso 0.60(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O8 Pd1 P2 174.56(12) . . ?
O8 Pd1 O11 86.25(17) . . ?
O11 Pd1 P2 89.85(14) . . ?
C68 Pd1 P2 93.21(18) . . ?
C68 Pd1 O8 90.6(2) . . ?
C68 Pd1 O11 176.7(2) . . ?
O5 Pd2 P1 174.52(14) . . ?
O5 Pd2 O9 86.11(18) . . ?
O9 Pd2 P1 90.75(14) . . ?
C22 Pd2 P1 91.95(19) . . ?
C22 Pd2 O5 91.2(2) . . ?
C22 Pd2 O9 177.3(2) . . ?
C23 P1 Pd2 109.3(2) . . ?
C23 P1 C35 104.6(3) . . ?
C29 P1 Pd2 118.0(3) . . ?
C29 P1 C23 111.0(3) . . ?
C29 P1 C35 104.5(4) . . ?
C35 P1 Pd2 108.5(3) . . ?
C81 P2 Pd1 118.3(3) . . ?
C81 P2 C93 105.2(4) . . ?
C87 P2 Pd1 109.2(2) . . ?
C87 P2 C81 109.5(3) . . ?
C87 P2 C93 105.0(3) . . ?
C93 P2 Pd1 108.6(2) . . ?
O11 S1 N1 105.6(3) . . ?
O11 S1 N4 113.2(3) . . ?
O12 S1 O11 114.8(4) . . ?
O12 S1 N1 107.4(4) . . ?
O12 S1 N4 113.1(4) . . ?
N4 S1 N1 101.4(3) . . ?
O9 S2 N5 113.5(3) . . ?
O9 S2 N6 104.9(3) . . ?
O10 S2 O9 113.5(4) . . ?
O10 S2 N5 113.6(4) . . ?
O10 S2 N6 107.7(4) . . ?
N5 S2 N6 102.4(3) . . ?
C65 O2 C69 117.1(6) . . ?
C73 O3 C75 116.2(6) . . ?
C1 O5 Pd2 129.5(4) . . ?
C76 O6 C77 115.5(7) . . ?
C59 O7 C60 116.0(7) . . ?
C4 O8 Pd1 129.3(4) . . ?
S2 O9 Pd2 122.2(3) . . ?
S1 O11 Pd1 119.9(3) . . ?
C2 N1 S1 111.3(6) . . ?
C3 N1 S1 113.4(5) . . ?
C3 N1 C2 111.6(7) . . ?
C16 N2 C17 126.0(6) . . ?
C16 N2 C79 107.4(6) . . ?
C79 N2 C17 126.4(5) . . ?
C45 N3 C46 106.9(5) . . ?
C45 N3 C57 126.2(5) . . ?
C46 N3 C57 126.5(5) . . ?
C4 N4 S1 123.4(5) . . ?
C1 N5 S2 123.7(5) . . ?
C41 N6 S2 111.2(6) . . ?
C41 N6 C42 112.9(8) . . ?
C42 N6 S2 114.6(5) . . ?
O5 C1 N5 129.3(6) . . ?
O5 C1 C43 114.8(5) . . ?
N5 C1 C43 115.9(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O8 C4 N4 128.9(6) . . ?
O8 C4 C5 116.9(6) . . ?
N4 C4 C5 114.2(6) . . ?
C6 C5 C4 121.3(6) . . ?
C80 C5 C4 118.5(6) . . ?
C80 C5 C6 120.2(6) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(6) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(6) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 134.6(7) . . ?
C7 C8 C79 118.6(6) . . ?
C79 C8 C9 106.7(6) . . ?
C8 C9 C10 128.5(7) . . ?
C16 C9 C8 106.1(6) . . ?
C16 C9 C10 125.3(7) . . ?
C9 C10 H10A 106.5 . . ?
C9 C10 H10 102.8 . . ?
C11 C10 C9 115.7(16) . . ?
C11 C10 H10 102.8 . . ?
C11 C10 C13 112(4) . . ?
C13 C10 C9 117.6(17) . . ?
C13 C10 H10 102.8 . . ?
C11A C10 C9 109.7(11) . . ?
C11A C10 H10A 106.5 . . ?
C13A C10 C9 109.8(13) . . ?
C13A C10 H10A 106.5 . . ?
C13A C10 C11A 117(3) . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C10 C11 C12 108(3) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C11 C12 H12A 106.7 . . ?
C11 C12 H12B 106.7 . . ?
H12A C12 H12B 106.6 . . ?
C14 C12 C11 123(3) . . ?
C14 C12 H12A 106.7 . . ?
C14 C12 H12B 106.7 . . ?
C10 C13 H13A 109.7 . . ?
C10 C13 H13B 109.7 . . ?
C10 C13 C15 110(3) . . ?
H13A C13 H13B 108.2 . . ?
C15 C13 H13A 109.7 . . ?
C15 C13 H13B 109.7 . . ?
C12 C14 H14A 107.9 . . ?
C12 C14 H14B 107.9 . . ?
C12 C14 C15 118(2) . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
C13 C15 H15A 110.2 . . ?
C13 C15 H15B 110.2 . . ?
C14 C15 C13 108(3) . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N2 C16 H16 123.8 . . ?
C9 C16 N2 112.3(6) . . ?
C9 C16 H16 123.8 . . ?
N2 C17 H17A 108.3 . . ?
N2 C17 H17B 108.3 . . ?
N2 C17 C18 115.9(6) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 C20 120.7(6) . . ?
C20 C18 C19 58.4(4) . . ?
C76 C18 C17 118.8(6) . . ?
C76 C18 C19 113.0(6) . . ?
C76 C18 C20 112.8(5) . . ?
C18 C19 H19 114.8 . . ?
C20 C19 C18 59.9(5) . . ?
C20 C19 H19 114.8 . . ?
C21 C19 C18 119.3(5) . . ?
C21 C19 H19 114.8 . . ?
C21 C19 C20 122.2(6) . . ?
C18 C20 H20A 117.6 . . ?
C18 C20 H20B 117.6 . . ?
C19 C20 C18 61.7(4) . . ?
C19 C20 H20A 117.6 . . ?
C19 C20 H20B 117.6 . . ?
H20A C20 H20B 114.7 . . ?
C22 C21 C19 120.3(6) . . ?
C74 C21 C19 120.1(6) . . ?
C74 C21 C22 119.5(6) . . ?
C21 C22 Pd2 118.5(4) . . ?
C71 C22 Pd2 122.9(5) . . ?
C71 C22 C21 118.6(6) . . ?
P1 C23 H23 105.4 . . ?
C24 C23 P1 115.5(5) . . ?
C24 C23 H23 105.4 . . ?
C24 C23 C28 110.1(6) . . ?
C28 C23 P1 114.1(5) . . ?
C28 C23 H23 105.4 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 C25 109.5(6) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.9(7) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C25 C26 C27 114.8(7) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.2(7) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C23 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C27 C28 C23 112.5(6) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
P1 C29 H29 104.6 . . ?
C30 C29 P1 111.3(5) . . ?
C30 C29 H29 104.6 . . ?
C34 C29 P1 120.4(7) . . ?
C34 C29 H29 104.6 . . ?
C34 C29 C30 109.7(7) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 C29 109.5(8) . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.2(9) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.0(8) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 114.0(9) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C29 C34 C33 108.8(8) . . ?
C29 C34 H34A 109.9 . . ?
C29 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
P1 C35 H35 105.3 . . ?
P1 C35 H35A 113.1 . . ?
C36 C35 P1 110.0(9) . . ?
C36 C35 H35 105.3 . . ?
C36 C35 C38 112(2) . . ?
C38 C35 P1 117.8(13) . . ?
C38 C35 H35 105.3 . . ?
C36A C35 P1 112.3(11) . . ?
C36A C35 H35A 113.1 . . ?
C36A C35 C38A 95(3) . . ?
C38A C35 P1 108.8(15) . . ?
C38A C35 H35A 113.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.6(15) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C36 C37 C40 105.2(18) . . ?
H37A C37 H37B 108.8 . . ?
C40 C37 H37A 110.7 . . ?
C40 C37 H37B 110.7 . . ?
C35 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
C35 C38 C39 110(2) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 112(2) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C37 C40 H40A 109.9 . . ?
C37 C40 H40B 109.9 . . ?
C39 C40 C37 109.1(18) . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C1 119.3(6) . . ?
C44 C43 C56 120.6(6) . . ?
C56 C43 C1 120.1(6) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(6) . . ?
C45 C44 H44 120.4 . . ?
N3 C45 C44 131.1(6) . . ?
N3 C45 C54 107.3(6) . . ?
C44 C45 C54 121.7(6) . . ?
N3 C46 H46 123.7 . . ?
C47 C46 N3 112.6(6) . . ?
C47 C46 H46 123.7 . . ?
C46 C47 C48A 122.0(13) . . ?
C46 C47 C48B 130.4(13) . . ?
C46 C47 C54 105.3(6) . . ?
C54 C47 C48A 132.5(13) . . ?
C54 C47 C48B 124.1(12) . . ?
H49C C49 H49D 109.4 . . ?
H49A C49 H49B 107.2 . . ?
C48A C49 H49A 107.9 . . ?
C48A C49 H49B 107.9 . . ?
C50A C49 H49A 107.9 . . ?
C50A C49 H49B 107.9 . . ?
C50A C49 C48A 117.5(16) . . ?
C48B C49 H49C 111.6 . . ?
C48B C49 H49D 111.6 . . ?
C50B C49 H49C 111.6 . . ?
C50B C49 H49D 111.6 . . ?
C50B C49 C48B 100.8(19) . . ?
C47 C48A C49 110.0(17) . . ?
C47 C48A H48A 110.7 . . ?
C47 C48A C51A 114(3) . . ?
C49 C48A H48A 110.7 . . ?
C51A C48A C49 100(2) . . ?
C51A C48A H48A 110.7 . . ?
C49 C50A H50A 111.5 . . ?
C49 C50A H50B 111.5 . . ?
H50A C50A H50B 109.3 . . ?
C53A C50A C49 101.5(13) . . ?
C53A C50A H50A 111.5 . . ?
C53A C50A H50B 111.5 . . ?
C48A C51A H51A 110.6 . . ?
C48A C51A H51B 110.6 . . ?
C48A C51A C52A 106(2) . . ?
H51A C51A H51B 108.7 . . ?
C52A C51A H51A 110.6 . . ?
C52A C51A H51B 110.6 . . ?
C51A C52A H52A 109.1 . . ?
C51A C52A H52B 109.1 . . ?
H52A C52A H52B 107.8 . . ?
C53A C52A C51A 112.6(19) . . ?
C53A C52A H52A 109.1 . . ?
C53A C52A H52B 109.1 . . ?
C50A C53A H53A 109.8 . . ?
C50A C53A H53B 109.8 . . ?
C52A C53A C50A 109.5(18) . . ?
C52A C53A H53A 109.8 . . ?
C52A C53A H53B 109.8 . . ?
H53A C53A H53B 108.2 . . ?
C47 C48B H48B 106.8 . . ?
C49 C48B C47 113(2) . . ?
C49 C48B H48B 106.8 . . ?
C49 C48B C51B 116(3) . . ?
C51B C48B C47 106(3) . . ?
C51B C48B H48B 106.8 . . ?
C49 C50B H50C 107.4 . . ?
C49 C50B H50D 107.4 . . ?
C49 C50B C53B 119.6(19) . . ?
H50C C50B H50D 106.9 . . ?
C53B C50B H50C 107.4 . . ?
C53B C50B H50D 107.4 . . ?
C48B C51B H51C 110.1 . . ?
C48B C51B H51D 110.1 . . ?
H51C C51B H51D 108.4 . . ?
C52B C51B C48B 108(2) . . ?
C52B C51B H51C 110.1 . . ?
C52B C51B H51D 110.1 . . ?
C51B C52B H52C 107.7 . . ?
C51B C52B H52D 107.7 . . ?
H52C C52B H52D 107.1 . . ?
C53B C52B C51B 118.6(17) . . ?
C53B C52B H52C 107.7 . . ?
C53B C52B H52D 107.7 . . ?
C50B C53B H53C 111.2 . . ?
C50B C53B H53D 111.2 . . ?
C52B C53B C50B 103.0(17) . . ?
C52B C53B H53C 111.2 . . ?
C52B C53B H53D 111.2 . . ?
H53C C53B H53D 109.1 . . ?
C45 C54 C55 117.5(6) . . ?
C47 C54 C45 107.8(6) . . ?
C47 C54 C55 134.6(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C43 C56 H56 120.0 . . ?
C55 C56 C43 120.1(6) . . ?
C55 C56 H56 120.0 . . ?
N3 C57 H57A 108.5 . . ?
N3 C57 H57B 108.5 . . ?
N3 C57 C58 115.2(6) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 C62 119.0(5) . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 C62 112.7(5) . . ?
C59 C58 C70 114.3(5) . . ?
C70 C58 C57 119.8(5) . . ?
C70 C58 C62 57.9(4) . . ?
O1 C59 O7 122.9(7) . . ?
O1 C59 C58 124.2(7) . . ?
O7 C59 C58 112.8(6) . . ?
O7 C60 H60A 109.9 . . ?
O7 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 O7 109.0(9) . . ?
C61 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62 114.6 . . ?
C63 C62 C58 120.0(5) . . ?
C63 C62 H62 114.6 . . ?
C70 C62 C58 60.6(4) . . ?
C70 C62 H62 114.6 . . ?
C70 C62 C63 121.9(6) . . ?
C64 C63 C62 120.2(6) . . ?
C64 C63 C68 120.8(6) . . ?
C68 C63 C62 119.0(6) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(7) . . ?
C65 C64 H64 119.2 . . ?
O2 C65 C64 124.5(6) . . ?
C66 C65 O2 117.1(6) . . ?
C66 C65 C64 118.3(6) . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.3(6) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.3(6) . . ?
C68 C67 H67 118.9 . . ?
C63 C68 Pd1 121.1(5) . . ?
C67 C68 Pd1 122.4(5) . . ?
C67 C68 C63 116.4(6) . . ?
O2 C69 H69A 109.5 . . ?
O2 C69 H69B 109.5 . . ?
O2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C58 C70 H70A 117.6 . . ?
C58 C70 H70B 117.6 . . ?
C62 C70 C58 61.5(4) . . ?
C62 C70 H70A 117.6 . . ?
C62 C70 H70B 117.6 . . ?
H70A C70 H70B 114.7 . . ?
C22 C71 H71 119.0 . . ?
C22 C71 C72 122.0(6) . . ?
C72 C71 H71 119.0 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.5(6) . . ?
C73 C72 H72 120.3 . . ?
O3 C73 C72 116.1(6) . . ?
O3 C73 C74 125.0(6) . . ?
C74 C73 C72 118.9(6) . . ?
C21 C74 H74 119.4 . . ?
C73 C74 C21 121.1(6) . . ?
C73 C74 H74 119.4 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O4 C76 O6 124.5(7) . . ?
O4 C76 C18 123.3(7) . . ?
O6 C76 C18 112.2(6) . . ?
O6 C77 H77A 109.6 . . ?
O6 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 O6 110.2(10) . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N2 C79 C8 107.3(6) . . ?
N2 C79 C80 130.4(6) . . ?
C80 C79 C8 122.3(6) . . ?
C5 C80 C79 117.7(6) . . ?
C5 C80 H80 121.1 . . ?
C79 C80 H80 121.1 . . ?
P2 C81 H81 103.0 . . ?
C82 C81 P2 112.7(6) . . ?
C82 C81 H81 103.0 . . ?
C82 C81 C86 112.0(7) . . ?
C86 C81 P2 120.5(6) . . ?
C86 C81 H81 103.0 . . ?
C81 C82 H82A 109.1 . . ?
C81 C82 H82B 109.1 . . ?
C81 C82 C83 112.5(8) . . ?
H82A C82 H82B 107.8 . . ?
C83 C82 H82A 109.1 . . ?
C83 C82 H82B 109.1 . . ?
C82 C83 H83A 109.3 . . ?
C82 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C84 C83 C82 111.8(9) . . ?
C84 C83 H83A 109.3 . . ?
C84 C83 H83B 109.3 . . ?
C83 C84 H84A 108.7 . . ?
C83 C84 H84B 108.7 . . ?
C83 C84 C85 114.2(9) . . ?
H84A C84 H84B 107.6 . . ?
C85 C84 H84A 108.7 . . ?
C85 C84 H84B 108.7 . . ?
C84 C85 H85A 109.8 . . ?
C84 C85 H85B 109.8 . . ?
H85A C85 H85B 108.2 . . ?
C86 C85 C84 109.5(9) . . ?
C86 C85 H85A 109.8 . . ?
C86 C85 H85B 109.8 . . ?
C81 C86 H86A 109.1 . . ?
C81 C86 H86B 109.1 . . ?
C85 C86 C81 112.3(9) . . ?
C85 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
P2 C87 H87 104.9 . . ?
C88 C87 P2 113.9(5) . . ?
C88 C87 H87 104.9 . . ?
C92 C87 P2 116.6(4) . . ?
C92 C87 H87 104.9 . . ?
C92 C87 C88 110.4(5) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 C87 110.6(6) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C88 C89 H89A 109.2 . . ?
C88 C89 H89B 109.2 . . ?
C88 C89 C90 112.2(7) . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C89 C90 H90A 109.7 . . ?
C89 C90 H90B 109.7 . . ?
C89 C90 C91 109.9(6) . . ?
H90A C90 H90B 108.2 . . ?
C91 C90 H90A 109.7 . . ?
C91 C90 H90B 109.7 . . ?
C90 C91 H91A 109.1 . . ?
C90 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 C90 112.6(6) . . ?
C92 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
C87 C92 C91 110.3(6) . . ?
C87 C92 H92A 109.6 . . ?
C87 C92 H92B 109.6 . . ?
C91 C92 H92A 109.6 . . ?
C91 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
P2 C93 H93 107.8 . . ?
C94 C93 P2 115.1(6) . . ?
C94 C93 H93 107.8 . . ?
C98 C93 P2 109.7(5) . . ?
C98 C93 H93 107.8 . . ?
C98 C93 C94 108.4(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C96 C94 C93 110.7(8) . . ?
C96 C94 H94A 109.5 . . ?
C96 C94 H94B 109.5 . . ?
H95A C95 H95B 107.9 . . ?
C97 C95 H95A 109.2 . . ?
C97 C95 H95B 109.2 . . ?
C97 C95 C98 112.1(12) . . ?
C98 C95 H95A 109.2 . . ?
C98 C95 H95B 109.2 . . ?
C94 C96 H96A 109.1 . . ?
C94 C96 H96B 109.1 . . ?
H96A C96 H96B 107.8 . . ?
C97 C96 C94 112.6(10) . . ?
C97 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C95 C97 H97A 109.7 . . ?
C95 C97 H97B 109.7 . . ?
C96 C97 C95 109.8(12) . . ?
C96 C97 H97A 109.7 . . ?
C96 C97 H97B 109.7 . . ?
H97A C97 H97B 108.2 . . ?
C93 C98 C95 109.8(8) . . ?
C93 C98 H98A 109.7 . . ?
C93 C98 H98B 109.7 . . ?
C95 C98 H98A 109.7 . . ?
C95 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
C35 C36A H36C 108.5 . . ?
C35 C36A H36D 108.5 . . ?
H36C C36A H36D 107.5 . . ?
C37A C36A C35 115.2(19) . . ?
C37A C36A H36C 108.5 . . ?
C37A C36A H36D 108.5 . . ?
C36A C37A H37C 110.3 . . ?
C36A C37A H37D 110.3 . . ?
C36A C37A C40A 107(2) . . ?
H37C C37A H37D 108.6 . . ?
C40A C37A H37C 110.3 . . ?
C40A C37A H37D 110.3 . . ?
C37A C40A H40C 110.9 . . ?
C37A C40A H40D 110.9 . . ?
H40C C40A H40D 108.9 . . ?
C39A C40A C37A 104(2) . . ?
C39A C40A H40C 110.9 . . ?
C39A C40A H40D 110.9 . . ?
C40A C39A H39C 109.0 . . ?
C40A C39A H39D 109.0 . . ?
C40A C39A C38A 113(3) . . ?
H39C C39A H39D 107.8 . . ?
C38A C39A H39C 109.0 . . ?
C38A C39A H39D 109.0 . . ?
C35 C38A C39A 111(2) . . ?
C35 C38A H38C 109.4 . . ?
C35 C38A H38D 109.4 . . ?
C39A C38A H38C 109.4 . . ?
C39A C38A H38D 109.4 . . ?
H38C C38A H38D 108.0 . . ?
C10 C11A H11C 109.8 . . ?
C10 C11A H11D 109.8 . . ?
C10 C11A C12A 109.2(15) . . ?
H11C C11A H11D 108.3 . . ?
C12A C11A H11C 109.8 . . ?
C12A C11A H11D 109.8 . . ?
C11A C12A H12C 107.8 . . ?
C11A C12A H12D 107.8 . . ?
H12C C12A H12D 107.2 . . ?
C14A C12A C11A 118(2) . . ?
C14A C12A H12C 107.8 . . ?
C14A C12A H12D 107.8 . . ?
C12A C14A H14C 108.9 . . ?
C12A C14A H14D 108.9 . . ?
C12A C14A C15A 113(2) . . ?
H14C C14A H14D 107.8 . . ?
C15A C14A H14C 108.9 . . ?
C15A C14A H14D 108.9 . . ?
C14A C15A H15C 110.0 . . ?
C14A C15A H15D 110.0 . . ?
C14A C15A C13A 109(2) . . ?
H15C C15A H15D 108.4 . . ?
C13A C15A H15C 110.0 . . ?
C13A C15A H15D 110.0 . . ?
C10 C13A C15A 109.2(16) . . ?
C10 C13A H13C 109.8 . . ?
C10 C13A H13D 109.8 . . ?
C15A C13A H13C 109.8 . . ?
C15A C13A H13D 109.8 . . ?
H13C C13A H13D 108.3 . . ?
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
Pd1 P2 2.2420(18) . ?
Pd1 O8 2.109(4) . ?
Pd1 O11 2.153(4) . ?
Pd1 C68 1.983(6) . ?
Pd2 P1 2.2414(17) . ?
Pd2 O5 2.095(4) . ?
Pd2 O9 2.142(5) . ?
Pd2 C22 2.007(6) . ?
P1 C23 1.848(7) . ?
P1 C29 1.838(8) . ?
P1 C35 1.850(8) . ?
P2 C81 1.868(7) . ?
P2 C87 1.841(6) . ?
P2 C93 1.875(7) . ?
S1 O11 1.448(6) . ?
S1 O12 1.411(6) . ?
S1 N1 1.649(7) . ?
S1 N4 1.581(6) . ?
S2 O9 1.458(6) . ?
S2 O10 1.416(7) . ?
S2 N5 1.577(6) . ?
S2 N6 1.634(7) . ?
O1 C59 1.215(9) . ?
O2 C65 1.369(8) . ?
O2 C69 1.459(10) . ?
O3 C73 1.371(8) . ?
O3 C75 1.434(9) . ?
O4 C76 1.184(9) . ?
O5 C1 1.272(8) . ?
O6 C76 1.333(9) . ?
O6 C77 1.435(10) . ?
O7 C59 1.334(9) . ?
O7 C60 1.452(9) . ?
O8 C4 1.249(8) . ?
N1 C2 1.495(10) . ?
N1 C3 1.431(12) . ?
N2 C16 1.372(9) . ?
N2 C17 1.462(9) . ?
N2 C79 1.386(8) . ?
N3 C45 1.368(9) . ?
N3 C46 1.373(9) . ?
N3 C57 1.439(9) . ?
N4 C4 1.333(9) . ?
N5 C1 1.318(9) . ?
N6 C41 1.434(11) . ?
N6 C42 1.469(12) . ?
C1 C43 1.498(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.486(9) . ?
C5 C6 1.401(10) . ?
C5 C80 1.380(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(10) . ?
C8 C9 1.447(10) . ?
C8 C79 1.413(10) . ?
C9 C10 1.531(11) . ?
C9 C16 1.327(11) . ?
C10 H10A 0.9800 . ?
C10 H10 0.9800 . ?
C10 C11 1.45(2) . ?
C10 C13 1.45(2) . ?
C10 C11A 1.450(18) . ?
C10 C13A 1.45(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.63(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.36(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.62(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.53(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(9) . ?
C18 C19 1.559(10) . ?
C18 C20 1.532(10) . ?
C18 C76 1.504(10) . ?
C19 H19 0.9800 . ?
C19 C20 1.509(10) . ?
C19 C21 1.496(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.395(9) . ?
C21 C74 1.386(9) . ?
C22 C71 1.366(9) . ?
C23 H23 0.9800 . ?
C23 C24 1.513(10) . ?
C23 C28 1.523(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.533(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.480(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.512(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.498(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.573(13) . ?
C29 C34 1.507(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.531(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.460(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.459(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.553(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 C36 1.486(16) . ?
C35 C38 1.525(19) . ?
C35 C36A 1.486(19) . ?
C35 C38A 1.53(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.51(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C40 1.57(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.540(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.45(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.381(9) . ?
C43 C56 1.421(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(9) . ?
C45 C54 1.419(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.341(10) . ?
C47 C48A 1.48(4) . ?
C47 C48B 1.55(5) . ?
C47 C54 1.412(11) . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48A 1.63(5) . ?
C49 C50A 1.56(2) . ?
C49 C48B 1.50(5) . ?
C49 C50B 1.36(2) . ?
C48A H48A 0.9800 . ?
C48A C51A 1.522(19) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C50A C53A 1.521(16) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C51A C52A 1.537(16) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A C53A 1.520(17) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C48B H48B 0.9800 . ?
C48B C51B 1.529(19) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C50B C53B 1.522(16) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C51B C52B 1.524(16) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C52B C53B 1.518(16) . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C54 C55 1.429(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(10) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.546(9) . ?
C58 C59 1.468(10) . ?
C58 C62 1.555(9) . ?
C58 C70 1.542(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.376(17) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9800 . ?
C62 C63 1.517(9) . ?
C62 C70 1.499(10) . ?
C63 C64 1.377(9) . ?
C63 C68 1.398(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(10) . ?
C65 C66 1.368(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.386(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.390(9) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71 0.9300 . ?
C71 C72 1.380(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.389(10) . ?
C73 C74 1.379(10) . ?
C74 H74 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.403(16) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.396(9) . ?
C80 H80 0.9300 . ?
C81 H81 0.9800 . ?
C81 C82 1.499(12) . ?
C81 C86 1.501(12) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.514(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.483(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.540(17) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.479(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87 0.9800 . ?
C87 C88 1.558(9) . ?
C87 C92 1.509(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.507(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.515(11) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.527(11) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.512(10) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 H93 0.9800 . ?
C93 C94 1.529(12) . ?
C93 C98 1.502(11) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C96 1.525(13) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C97 1.50(2) . ?
C95 C98 1.582(13) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.431(17) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.48(2) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C40A 1.57(3) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C39A 1.46(3) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C38A 1.54(2) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.63(2) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C14A 1.37(3) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.54(3) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C13A 1.63(2) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
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
Pd1 P2 C81 C82 -73.3(6) . . . . ?
Pd1 P2 C81 C86 150.8(6) . . . . ?
Pd1 P2 C87 C88 178.2(4) . . . . ?
Pd1 P2 C87 C92 47.8(6) . . . . ?
Pd1 P2 C93 C94 81.2(6) . . . . ?
Pd1 P2 C93 C98 -41.4(8) . . . . ?
Pd1 O8 C4 N4 -15.5(10) . . . . ?
Pd1 O8 C4 C5 163.8(4) . . . . ?
Pd2 P1 C23 C24 50.4(6) . . . . ?
Pd2 P1 C23 C28 179.5(5) . . . . ?
Pd2 P1 C29 C30 -74.9(6) . . . . ?
Pd2 P1 C29 C34 154.7(6) . . . . ?
Pd2 P1 C35 C36 -58.0(13) . . . . ?
Pd2 P1 C35 C38 72(3) . . . . ?
Pd2 P1 C35 C36A -29.9(15) . . . . ?
Pd2 P1 C35 C38A 74(4) . . . . ?
Pd2 O5 C1 N5 -15.5(10) . . . . ?
Pd2 O5 C1 C43 164.2(4) . . . . ?
Pd2 C22 C71 C72 176.8(5) . . . . ?
P1 C23 C24 C25 -170.7(5) . . . . ?
P1 C23 C28 C27 170.3(6) . . . . ?
P1 C29 C30 C31 167.0(6) . . . . ?
P1 C29 C34 C33 -170.8(7) . . . . ?
P1 C35 C36 C37 -168.4(15) . . . . ?
P1 C35 C38 C39 -179(2) . . . . ?
P1 C35 C36A C37A -175.8(19) . . . . ?
P1 C35 C38A C39A -180(3) . . . . ?
P2 C81 C82 C83 167.9(7) . . . . ?
P2 C81 C86 C85 -167.3(7) . . . . ?
P2 C87 C88 C89 170.2(6) . . . . ?
P2 C87 C92 C91 -171.5(5) . . . . ?
P2 C93 C94 C96 178.5(7) . . . . ?
P2 C93 C98 C95 -177.9(10) . . . . ?
S1 N4 C4 O8 -2.2(11) . . . . ?
S1 N4 C4 C5 178.5(5) . . . . ?
S2 N5 C1 O5 -2.3(11) . . . . ?
S2 N5 C1 C43 178.1(5) . . . . ?
O2 C65 C66 C67 -178.2(6) . . . . ?
O3 C73 C74 C21 -179.3(6) . . . . ?
O5 C1 C43 C44 -21.0(9) . . . . ?
O5 C1 C43 C56 160.1(6) . . . . ?
O8 C4 C5 C6 162.4(6) . . . . ?
O8 C4 C5 C80 -17.6(9) . . . . ?
O9 S2 N5 C1 35.1(7) . . . . ?
O9 S2 N6 C41 -72.0(7) . . . . ?
O9 S2 N6 C42 57.6(6) . . . . ?
O10 S2 O9 Pd2 83.7(5) . . . . ?
O10 S2 N5 C1 -96.6(7) . . . . ?
O10 S2 N6 C41 49.2(7) . . . . ?
O10 S2 N6 C42 178.9(6) . . . . ?
O11 S1 N1 C2 -72.2(7) . . . . ?
O11 S1 N1 C3 54.6(6) . . . . ?
O11 S1 N4 C4 38.3(7) . . . . ?
O12 S1 O11 Pd1 79.4(4) . . . . ?
O12 S1 N1 C2 50.6(7) . . . . ?
O12 S1 N1 C3 177.5(6) . . . . ?
O12 S1 N4 C4 -94.5(7) . . . . ?
N1 S1 O11 Pd1 -162.6(3) . . . . ?
N1 S1 N4 C4 150.8(6) . . . . ?
N2 C17 C18 C19 75.7(8) . . . . ?
N2 C17 C18 C20 7.3(8) . . . . ?
N2 C17 C18 C76 -139.9(6) . . . . ?
N2 C79 C80 C5 176.5(6) . . . . ?
N3 C45 C54 C47 1.8(8) . . . . ?
N3 C45 C54 C55 -178.7(6) . . . . ?
N3 C46 C47 C48A 175.7(19) . . . . ?
N3 C46 C47 C48B 175(2) . . . . ?
N3 C46 C47 C54 0.3(9) . . . . ?
N3 C57 C58 C59 -139.6(6) . . . . ?
N3 C57 C58 C62 76.6(7) . . . . ?
N3 C57 C58 C70 9.1(9) . . . . ?
N4 S1 O11 Pd1 -52.6(5) . . . . ?
N4 S1 N1 C2 169.5(6) . . . . ?
N4 S1 N1 C3 -63.7(6) . . . . ?
N4 C4 C5 C6 -18.2(9) . . . . ?
N4 C4 C5 C80 161.8(6) . . . . ?
N5 S2 O9 Pd2 -48.0(5) . . . . ?
N5 S2 N6 C41 169.2(6) . . . . ?
N5 S2 N6 C42 -61.2(6) . . . . ?
N5 C1 C43 C44 158.7(6) . . . . ?
N5 C1 C43 C56 -20.2(9) . . . . ?
N6 S2 O9 Pd2 -159.0(4) . . . . ?
N6 S2 N5 C1 147.7(6) . . . . ?
C1 C43 C44 C45 -177.7(6) . . . . ?
C1 C43 C56 C55 179.3(6) . . . . ?
C4 C5 C6 C7 -178.2(6) . . . . ?
C4 C5 C80 C79 -177.9(6) . . . . ?
C5 C6 C7 C8 -3.5(11) . . . . ?
C6 C5 C80 C79 2.1(9) . . . . ?
C6 C7 C8 C9 -175.5(8) . . . . ?
C6 C7 C8 C79 1.4(11) . . . . ?
C7 C8 C9 C10 -3.3(15) . . . . ?
C7 C8 C9 C16 179.5(9) . . . . ?
C7 C8 C79 N2 -178.1(6) . . . . ?
C7 C8 C79 C80 2.5(11) . . . . ?
C8 C9 C10 C11 59(5) . . . . ?
C8 C9 C10 C13 -78(4) . . . . ?
C8 C9 C10 C11A 66(3) . . . . ?
C8 C9 C10 C13A -64(3) . . . . ?
C8 C9 C16 N2 -3.6(9) . . . . ?
C8 C79 C80 C5 -4.2(9) . . . . ?
C9 C8 C79 N2 -0.4(8) . . . . ?
C9 C8 C79 C80 -179.8(6) . . . . ?
C9 C10 C11 C12 168(4) . . . . ?
C9 C10 C13 C15 -153(3) . . . . ?
C9 C10 C11A C12A -175(3) . . . . ?
C9 C10 C13A C15A -176(2) . . . . ?
C10 C9 C16 N2 179.1(7) . . . . ?
C10 C11 C12 C14 33(9) . . . . ?
C10 C13 C15 C14 -57(6) . . . . ?
C10 C11A C12A C14A 43(5) . . . . ?
C11 C10 C13 C15 69(7) . . . . ?
C11 C12 C14 C15 -28(9) . . . . ?
C12 C14 C15 C13 37(7) . . . . ?
C13 C10 C11 C12 -53(7) . . . . ?
C16 N2 C17 C18 61.0(9) . . . . ?
C16 N2 C79 C8 -1.7(8) . . . . ?
C16 N2 C79 C80 177.6(7) . . . . ?
C16 C9 C10 C11 -125(5) . . . . ?
C16 C9 C10 C13 99(4) . . . . ?
C16 C9 C10 C11A -117(3) . . . . ?
C16 C9 C10 C13A 113(3) . . . . ?
C17 N2 C16 C9 179.6(7) . . . . ?
C17 N2 C79 C8 -177.9(6) . . . . ?
C17 N2 C79 C80 1.5(11) . . . . ?
C17 C18 C19 C20 -110.2(7) . . . . ?
C17 C18 C19 C21 2.2(10) . . . . ?
C17 C18 C20 C19 107.2(6) . . . . ?
C17 C18 C76 O4 178.9(7) . . . . ?
C17 C18 C76 O6 -0.4(9) . . . . ?
C18 C19 C21 C22 92.9(8) . . . . ?
C18 C19 C21 C74 -91.4(8) . . . . ?
C19 C18 C76 O4 -34.8(10) . . . . ?
C19 C18 C76 O6 146.0(6) . . . . ?
C19 C21 C22 Pd2 1.3(8) . . . . ?
C19 C21 C22 C71 -177.3(6) . . . . ?
C19 C21 C74 C73 179.5(6) . . . . ?
C20 C18 C19 C21 112.4(7) . . . . ?
C20 C18 C76 O4 29.2(10) . . . . ?
C20 C18 C76 O6 -150.0(6) . . . . ?
C20 C19 C21 C22 163.9(6) . . . . ?
C20 C19 C21 C74 -20.4(9) . . . . ?
C21 C19 C20 C18 -107.6(7) . . . . ?
C21 C22 C71 C72 -4.6(9) . . . . ?
C22 C21 C74 C73 -4.7(9) . . . . ?
C22 C71 C72 C73 0.0(10) . . . . ?
C23 P1 C29 C30 52.3(6) . . . . ?
C23 P1 C29 C34 -78.1(8) . . . . ?
C23 P1 C35 C36 -174.6(12) . . . . ?
C23 P1 C35 C38 -45(3) . . . . ?
C23 P1 C35 C36A -146.4(15) . . . . ?
C23 P1 C35 C38A -43(4) . . . . ?
C23 C24 C25 C26 -56.3(9) . . . . ?
C24 C23 C28 C27 -57.9(9) . . . . ?
C24 C25 C26 C27 53.7(11) . . . . ?
C25 C26 C27 C28 -51.3(11) . . . . ?
C26 C27 C28 C23 52.5(10) . . . . ?
C28 C23 C24 C25 58.3(8) . . . . ?
C29 P1 C23 C24 -81.5(6) . . . . ?
C29 P1 C23 C28 47.7(7) . . . . ?
C29 P1 C35 C36 68.7(13) . . . . ?
C29 P1 C35 C38 -161(3) . . . . ?
C29 P1 C35 C36A 96.9(15) . . . . ?
C29 P1 C35 C38A -159(4) . . . . ?
C29 C30 C31 C32 52.1(10) . . . . ?
C30 C29 C34 C33 58.1(10) . . . . ?
C30 C31 C32 C33 -49.4(13) . . . . ?
C31 C32 C33 C34 50.5(13) . . . . ?
C32 C33 C34 C29 -55.5(12) . . . . ?
C34 C29 C30 C31 -57.3(9) . . . . ?
C35 P1 C23 C24 166.4(5) . . . . ?
C35 P1 C23 C28 -64.4(6) . . . . ?
C35 P1 C29 C30 164.5(5) . . . . ?
C35 P1 C29 C34 34.1(8) . . . . ?
C35 C36 C37 C40 -64(2) . . . . ?
C35 C38 C39 C40 53(5) . . . . ?
C35 C36A C37A C40A -72(3) . . . . ?
C36 C35 C38 C39 -50(5) . . . . ?
C36 C37 C40 C39 65(3) . . . . ?
C38 C35 C36 C37 59(3) . . . . ?
C38 C39 C40 C37 -61(3) . . . . ?
C43 C44 C45 N3 177.9(6) . . . . ?
C43 C44 C45 C54 -2.0(10) . . . . ?
C44 C43 C56 C55 0.3(10) . . . . ?
C44 C45 C54 C47 -178.2(6) . . . . ?
C44 C45 C54 C55 1.3(10) . . . . ?
C45 N3 C46 C47 0.8(9) . . . . ?
C45 N3 C57 C58 -126.0(7) . . . . ?
C45 C54 C55 C56 0.4(11) . . . . ?
C46 N3 C45 C44 178.5(7) . . . . ?
C46 N3 C45 C54 -1.6(7) . . . . ?
C46 N3 C57 C58 61.4(9) . . . . ?
C46 C47 C48A C49 -120.9(15) . . . . ?
C46 C47 C48A C51A 127.5(18) . . . . ?
C46 C47 C48B C49 -109.9(18) . . . . ?
C46 C47 C48B C51B 19(4) . . . . ?
C46 C47 C54 C45 -1.3(8) . . . . ?
C46 C47 C54 C55 179.3(8) . . . . ?
C47 C48A C51A C52A 179(2) . . . . ?
C47 C48B C51B C52B -176(2) . . . . ?
C47 C54 C55 C56 179.7(8) . . . . ?
C49 C48A C51A C52A 61(2) . . . . ?
C49 C50A C53A C52A -57(2) . . . . ?
C49 C48B C51B C52B -49(3) . . . . ?
C49 C50B C53B C52B 63(2) . . . . ?
C48A C47 C54 C45 -176(2) . . . . ?
C48A C47 C54 C55 5(3) . . . . ?
C48A C49 C50A C53A 62(2) . . . . ?
C48A C51A C52A C53A -70(3) . . . . ?
C50A C49 C48A C47 172.9(14) . . . . ?
C50A C49 C48A C51A -66(2) . . . . ?
C51A C52A C53A C50A 67(3) . . . . ?
C48B C47 C54 C45 -176(2) . . . . ?
C48B C47 C54 C55 4(3) . . . . ?
C48B C49 C50B C53B -71(2) . . . . ?
C48B C51B C52B C53B 41(3) . . . . ?
C50B C49 C48B C47 -175.5(19) . . . . ?
C50B C49 C48B C51B 61(3) . . . . ?
C51B C52B C53B C50B -44(3) . . . . ?
C54 C47 C48A C49 53(3) . . . . ?
C54 C47 C48A C51A -59(3) . . . . ?
C54 C47 C48B C49 64(3) . . . . ?
C54 C47 C48B C51B -167.1(16) . . . . ?
C54 C55 C56 C43 -1.1(11) . . . . ?
C56 C43 C44 C45 1.2(9) . . . . ?
C57 N3 C45 C44 4.6(11) . . . . ?
C57 N3 C45 C54 -175.4(6) . . . . ?
C57 N3 C46 C47 174.7(7) . . . . ?
C57 C58 C59 O1 175.9(7) . . . . ?
C57 C58 C59 O7 -2.2(9) . . . . ?
C57 C58 C62 C63 3.1(9) . . . . ?
C57 C58 C62 C70 -108.9(6) . . . . ?
C57 C58 C70 C62 107.4(6) . . . . ?
C58 C62 C63 C64 -89.1(8) . . . . ?
C58 C62 C63 C68 92.9(7) . . . . ?
C59 O7 C60 C61 -159.6(12) . . . . ?
C59 C58 C62 C63 -142.7(6) . . . . ?
C59 C58 C62 C70 105.3(6) . . . . ?
C59 C58 C70 C62 -102.5(6) . . . . ?
C60 O7 C59 O1 0.7(12) . . . . ?
C60 O7 C59 C58 178.7(7) . . . . ?
C62 C58 C59 O1 -38.2(10) . . . . ?
C62 C58 C59 O7 143.8(6) . . . . ?
C62 C63 C64 C65 178.3(6) . . . . ?
C62 C63 C68 Pd1 1.1(8) . . . . ?
C62 C63 C68 C67 -176.1(6) . . . . ?
C63 C62 C70 C58 -108.9(7) . . . . ?
C63 C64 C65 O2 180.0(6) . . . . ?
C63 C64 C65 C66 -0.5(10) . . . . ?
C64 C63 C68 Pd1 -176.9(5) . . . . ?
C64 C63 C68 C67 5.9(9) . . . . ?
C64 C65 C66 C67 2.2(10) . . . . ?
C65 C66 C67 C68 0.2(10) . . . . ?
C66 C67 C68 Pd1 178.6(5) . . . . ?
C66 C67 C68 C63 -4.3(9) . . . . ?
C68 C63 C64 C65 -3.7(10) . . . . ?
C69 O2 C65 C64 2.8(10) . . . . ?
C69 O2 C65 C66 -176.8(6) . . . . ?
C70 C58 C59 O1 25.5(10) . . . . ?
C70 C58 C59 O7 -152.6(6) . . . . ?
C70 C58 C62 C63 112.0(7) . . . . ?
C70 C62 C63 C64 -17.1(10) . . . . ?
C70 C62 C63 C68 164.9(6) . . . . ?
C71 C72 C73 O3 -178.2(6) . . . . ?
C71 C72 C73 C74 2.4(10) . . . . ?
C72 C73 C74 C21 0.0(10) . . . . ?
C74 C21 C22 Pd2 -174.4(5) . . . . ?
C74 C21 C22 C71 7.0(9) . . . . ?
C75 O3 C73 C72 -174.9(6) . . . . ?
C75 O3 C73 C74 4.5(10) . . . . ?
C76 O6 C77 C78 -157.0(11) . . . . ?
C76 C18 C19 C20 103.5(6) . . . . ?
C76 C18 C19 C21 -144.1(6) . . . . ?
C76 C18 C20 C19 -103.8(6) . . . . ?
C77 O6 C76 O4 -0.4(12) . . . . ?
C77 O6 C76 C18 178.8(8) . . . . ?
C79 N2 C16 C9 3.4(9) . . . . ?
C79 N2 C17 C18 -123.5(7) . . . . ?
C79 C8 C9 C10 179.6(8) . . . . ?
C79 C8 C9 C16 2.4(9) . . . . ?
C80 C5 C6 C7 1.8(10) . . . . ?
C81 P2 C87 C88 47.1(6) . . . . ?
C81 P2 C87 C92 -83.2(6) . . . . ?
C81 P2 C93 C94 -151.1(6) . . . . ?
C81 P2 C93 C98 86.2(8) . . . . ?
C81 C82 C83 C84 49.5(13) . . . . ?
C82 C81 C86 C85 56.5(10) . . . . ?
C82 C83 C84 C85 -50.4(14) . . . . ?
C83 C84 C85 C86 53.2(14) . . . . ?
C84 C85 C86 C81 -55.1(12) . . . . ?
C86 C81 C82 C83 -52.4(10) . . . . ?
C87 P2 C81 C82 52.7(6) . . . . ?
C87 P2 C81 C86 -83.2(7) . . . . ?
C87 P2 C93 C94 -35.6(7) . . . . ?
C87 P2 C93 C98 -158.2(7) . . . . ?
C87 C88 C89 C90 55.9(10) . . . . ?
C88 C87 C92 C91 56.5(8) . . . . ?
C88 C89 C90 C91 -54.9(10) . . . . ?
C89 C90 C91 C92 55.5(9) . . . . ?
C90 C91 C92 C87 -57.2(8) . . . . ?
C92 C87 C88 C89 -56.4(8) . . . . ?
C93 P2 C81 C82 165.1(5) . . . . ?
C93 P2 C81 C86 29.3(8) . . . . ?
C93 P2 C87 C88 -65.4(6) . . . . ?
C93 P2 C87 C92 164.2(5) . . . . ?
C93 C94 C96 C97 60.4(14) . . . . ?
C94 C93 C98 C95 55.6(13) . . . . ?
C94 C96 C97 C95 -57.8(16) . . . . ?
C97 C95 C98 C93 -55.7(17) . . . . ?
C98 C93 C94 C96 -58.1(10) . . . . ?
C98 C95 C97 C96 55.5(17) . . . . ?
C36A C35 C38A C39A -64(5) . . . . ?
C36A C37A C40A C39A 55(3) . . . . ?
C37A C40A C39A C38A -56(3) . . . . ?
C40A C39A C38A C35 67(5) . . . . ?
C38A C35 C36A C37A 72(3) . . . . ?
C11A C10 C13A C15A 58(4) . . . . ?
C11A C12A C14A C15A -48(4) . . . . ?
C12A C14A C15A C13A 53(4) . . . . ?
C14A C15A C13A C10 -56(4) . . . . ?
C13A C10 C11A C12A -48(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.876(8)
2 0.124(8)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.887 0.000 -0.883 1644.9 309.1 '6 hexane'
2 -0.922 0.500 -0.842 1644.9 309.4 '6 hexane'
