#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:15:06 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571802.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_1571802
loop_
_publ_author_name
'Montà-González, Giovanni'
'Bastante-Rodríguez, David'
'García-Fernández, Alba'
'Lusby, Paul J.'
'Martínez-Máñez, Ramón'
'Martí-Centelles, Vicente'
_publ_section_title
;
 Comparing organic and metallo-organic hydrazone molecular cages as
 potential carriers for doxorubicin delivery
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              10010
_journal_page_last               10017
_journal_paper_doi               10.1039/D4SC02294G
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'0.5(C104 H81 N24 O12 Pd2), 2(C2 H6 O S), 0.5(N O3), 0.5(N1 O1.667)'
_chemical_formula_sum            'C56 H52.5 N13 O10.5 Pd S2'
_chemical_formula_weight         1246.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-07-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.508(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6620(13)
_cell_length_b                   23.7645(17)
_cell_length_c                   19.8456(14)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.200
_cell_measurement_theta_min      2.237
_cell_volume                     8503.4(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            113633
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         2.066
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8674.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             2566
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.487(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         31019
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                24654
_reflns_number_total             31019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02294g2.cif
_cod_data_source_block           mo_gm2560bis_0m_a_july2023
_cod_depositor_comments          'Adding full bibliography for 1571802.cif.'
_cod_original_formula_sum        'C56 H52.50 N13 O10.50 Pd S2'
_cod_database_code               1571802
_shelx_shelxl_version_number     2019/3
_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_max   0.983
_shelx_estimated_absorpt_t_min   0.939
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.513(17)
 0.487(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C01N-C01F
 1.4 with sigma of 0.005
 C03I-C01N
 1.4 with sigma of 0.005
 C03V-C03D
 1.4 with sigma of 0.005
 C03W-C03V
 1.4 with sigma of 0.005
 C03W-C03I
 1.4 with sigma of 0.005
 C03D-C01F
 1.4 with sigma of 0.005
 C23-C04D
 1.4 with sigma of 0.01
 C04J-C03N
 1.4 with sigma of 0.01
 C23-C050
 1.4 with sigma of 0.01
 C04Y-C04D
 1.4 with sigma of 0.01
 C04Y-C03N
 1.4 with sigma of 0.01
 C050-C04J
 1.4 with sigma of 0.01
 C02F-C01O
 1.4 with sigma of 0.01
 C032-C02F
 1.4 with sigma of 0.01
 C032-C01Y
 1.4 with sigma of 0.01
 C01V-C01O
 1.4 with sigma of 0.01
 O5-N7
 1.25 with sigma of 0.01
 N7-O10
 1.25 with sigma of 0.01
 N7-O5
 1.25 with sigma of 0.01
 O10-N7 = N7-O5
 1.25 with sigma of 0.01
 O10-O5
 2.165 with sigma of 0.02
4. Rigid bond restraints
 C014, C01X, C01S, C018, C012, C02W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03A, C044, C04P, C03B, C01T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01T, C03A, C044, C04P, C03B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02W, C014, C01X, C01S, C018, C012
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02E, C01Q, C011, C03R, C039, C03C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C039, C03R, C011, C01Q, C02E, C03C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01F, C03D, C03V, C03W, C03I, C01N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01R, C01I, C02S, C02A, C047
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C036, C042, C01L, C01E, C028
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C043, C04B, C03G, C02Q, C02I, C02L
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03V, C03D, C01F, C01N, C03I, C03W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C04Y, C04D, C23, C050, C04J, C03N
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C012, C02W, C014, C01X, C01S, C018
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C046, C03E, C02P, C03M, C02X, C03P
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C02L, C043, C04B, C03G, C02Q, C02I
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C033, C030, C021, C01M, C02M
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C03W, C03V, C03D, C01F, C01N, C03I
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C04D, C04Y, C03N, C04J, C050, C23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C022, C02U, C038, C023, C00P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C31, C29, C22, C35, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03G, C04B, C043, C02L, C02I, C02Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C04B, C03G, C02Q, C02I, C02L, C043
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C04J, C050, C23, C04D, C04Y, C03N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C01M) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C012)
\\sim Ueq, Uanis(O009) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C01T) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C03A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(N00T) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C055) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C012) \\sim Ueq, Uanis(C02W) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C03C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C03S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C033) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N01K) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C048) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C03K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03V) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C04Y) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C012) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N02H) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N02J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N00J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O009) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02U) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O04T) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O10) \\sim Ueq, Uanis(N29) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N7) \\sim Ueq, Uanis(N51) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O10) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C03K) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N00Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: N51(0.33333) N7(0.33333) O10(0.33333) N29(0.33333) O5(0.33333)
7.a Riding coordinates:
 N027(H027)
7.b Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00H(H00H), N00I(H00I), N00J(H00J), C00P(H00P), C010(H010),
 C011(H011), C014(H014), C018(H018), N01A(H01A), C01D(H01D), C01H(H01H),
 C01J(H01J), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), N01W(H01W),
 C01Y(H01Y), C020(H020), C021(H021), C022(H022), N026(H026), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02F(H02F), C02G(H02G), N02H(H02H),
 C02I(H02I), C02M(H02M), C02O(H02O), C02Q(H02Q), C02S(H02S), C02U(H02U),
 C02W(H02W), C02X(H02X), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C036(H036), C038(H038), C039(H039), C03A(H03A), C03C(H03C), C03D(H03D),
 C03E(H03E), C03H(H03H), C03I(H03I), C03L(H03L), C03M(H03M), C03N(H03N),
 C03O(H03O), C03V(H03V), C040(H040), C041(H041), C042(H042), C043(H043),
 C044(H044), C046(H046), C047(H047), C04A(H04A), C04B(H04B), C04P(H04P),
 C04Q(H04Q), C04Y(H04Y), C050(H050), C23(H23), C29(H29), C31(H31), C35(H35),
 C27(H27)
7.c Idealised Me refined as rotating group:
 C03K(H03B,H03F,H03G), C04F(H04C,H04D,H04E), C055(H05A,H05B,H05C), C38(H38A,
 H38B,H38C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C65(H65A,H65B,H65C),
 C56(H56A,H56B,H56C)
;
_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, y+1/2, -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
Pd01 Pd -0.03366(2) 0.01536(2) 0.81565(2) 0.03642(11) Uani 1 1 d . . . . .
Pd02 Pd 0.47538(3) 0.16424(2) 0.22184(2) 0.04284(12) Uani 1 1 d . . . . .
S003 S 0.56950(13) 0.19717(9) 1.05336(12) 0.0734(6) Uani 1 1 d . . . . .
S006 S -0.12157(17) -0.04443(11) -0.02515(17) 0.1086(10) Uani 1 1 d . . . . .
O008 O -0.1084(2) -0.01437(18) -0.0846(2) 0.0512(11) Uani 1 1 d . . . . .
O009 O 0.6611(2) -0.1301(2) 0.8567(2) 0.0605(12) Uani 1 1 d . U . . .
N00A N 0.0043(2) 0.08794(19) 0.8685(2) 0.0336(10) Uani 1 1 d . . . . .
O00B O 0.4432(2) -0.1170(2) 1.0199(2) 0.0533(11) Uani 1 1 d . . . . .
N00C N -0.1268(2) 0.05414(18) 0.7490(2) 0.0294(9) Uani 1 1 d . . . . .
N00D N 0.3651(2) -0.07904(19) 0.9128(3) 0.0412(11) Uani 1 1 d . . . . .
H00D H 0.357228 -0.067747 0.868035 0.049 Uiso 1 1 calc R U . . .
O00E O 0.1945(3) 0.35671(19) 0.9220(3) 0.0639(13) Uani 1 1 d . . . . .
N00F N 0.3088(3) -0.0788(2) 0.1646(3) 0.0464(12) Uani 1 1 d . . . . .
N00G N 0.5110(3) 0.2372(2) 0.2735(2) 0.0421(11) Uani 1 1 d . . . . .
N00H N 0.2692(3) -0.1110(2) 0.1963(3) 0.0552(15) Uani 1 1 d . . . . .
H00H H 0.267245 -0.101306 0.238276 0.066 Uiso 1 1 calc R U . . .
N00I N 0.6627(3) 0.0038(2) 0.5774(3) 0.0566(14) Uani 1 1 d . . . . .
H00I H 0.630479 0.020280 0.591455 0.068 Uiso 1 1 calc R U . . .
N00J N 0.1856(3) 0.2808(2) 0.8473(3) 0.0414(11) Uani 1 1 d . U . . .
H00J H 0.194137 0.266289 0.810596 0.050 Uiso 1 1 calc R U . . .
N00K N 0.5673(3) 0.12602(18) 0.2936(3) 0.0412(12) Uani 1 1 d . . . . .
N00L N 0.0604(3) -0.02353(19) 0.8836(3) 0.0395(11) Uani 1 1 d . . . . .
O00M O -0.2569(3) 0.2750(2) 0.4866(3) 0.0668(13) Uani 1 1 d . . . . .
N00N N 0.3107(3) -0.0756(2) 0.9372(3) 0.0462(12) Uani 1 1 d . . . . .
N00O N 0.1433(2) 0.2529(2) 0.8785(3) 0.0418(11) Uani 1 1 d . . . . .
C00P C 0.0470(3) 0.1198(2) 0.8473(3) 0.0343(12) Uani 1 1 d . U . . .
H00P H 0.058172 0.107639 0.807310 0.041 Uiso 1 1 calc R U . . .
N1 N 0.6721(3) 0.0221(2) 0.5149(3) 0.0546(13) Uani 1 1 d . U . . .
O00R O 0.5427(3) 0.1896(2) 1.1141(3) 0.0666(13) Uani 1 1 d . . . . .
C00S C 0.2130(3) 0.3314(2) 0.8762(3) 0.0418(14) Uani 1 1 d . . . . .
N00T N 0.3823(3) 0.20082(18) 0.1529(2) 0.0367(10) Uani 1 1 d . U . . .
C00U C 0.4338(3) -0.1005(2) 0.9584(3) 0.0429(14) Uani 1 1 d . . . . .
N00W N -0.0707(2) -0.0583(2) 0.7594(3) 0.0401(11) Uani 1 1 d . . . . .
C00X C -0.1862(3) 0.1083(3) 0.6385(3) 0.0470(15) Uani 1 1 d . . . . .
N00Y N 0.1305(3) 0.2494(2) 0.1010(3) 0.0524(14) Uani 1 1 d . U . . .
O00Z O 0.2328(3) -0.1712(2) 0.1007(3) 0.0706(14) Uani 1 1 d . . . . .
C010 C -0.1302(3) 0.0720(2) 0.6809(3) 0.0403(13) Uani 1 1 d . . . . .
H010 H -0.094283 0.059320 0.663460 0.048 Uiso 1 1 calc R U . . .
C011 C 0.6933(3) -0.1174(3) 0.6894(3) 0.0495(15) Uani 1 1 d . U . . .
H011 H 0.707137 -0.141114 0.658414 0.059 Uiso 1 1 calc R U . . .
C012 C 0.6046(3) -0.1160(2) 0.8787(3) 0.0415(13) Uani 1 1 d . U . . .
C014 C 0.4760(3) -0.1005(3) 0.8527(4) 0.0534(16) Uani 1 1 d . U . . .
H014 H 0.426674 -0.093878 0.818398 0.064 Uiso 1 1 calc R U . . .
O015 O 0.0629(3) -0.2855(2) 0.2724(3) 0.094(2) Uani 1 1 d . . . . .
O016 O -0.0050(3) 0.2874(2) 0.0201(2) 0.0637(13) Uani 1 1 d . . . . .
C018 C 0.6186(3) -0.1190(2) 0.9524(3) 0.0424(13) Uani 1 1 d . U . . .
H018 H 0.667845 -0.125551 0.986961 0.051 Uiso 1 1 calc R U . . .
N01A N 0.0748(3) 0.2492(2) 0.1281(3) 0.0575(15) Uani 1 1 d . . . . .
H01A H 0.082018 0.235658 0.171697 0.069 Uiso 1 1 calc R U . . .
O01B O 0.4116(4) 0.4482(2) 0.7828(4) 0.101(2) Uani 1 1 d . . . . .
O01C O -0.2061(3) 0.3180(2) 0.1950(3) 0.0793(16) Uani 1 1 d . . . . .
C01D C -0.0469(4) -0.0717(3) 0.7060(3) 0.0489(16) Uani 1 1 d . . . . .
H01D H -0.020652 -0.044401 0.690826 0.059 Uiso 1 1 calc R U . . .
C01E C 0.2564(3) 0.2280(2) 0.1235(3) 0.0419(13) Uani 1 1 d . U . . .
C01F C 0.2650(4) 0.3597(2) 0.8500(3) 0.0497(15) Uani 1 1 d D U . . .
O01G O 0.7580(4) -0.0586(3) 0.6053(4) 0.097(2) Uani 1 1 d . . . . .
C01H C -0.1797(3) 0.0700(3) 0.7710(3) 0.0433(14) Uani 1 1 d . . . . .
H01H H -0.177415 0.057494 0.817326 0.052 Uiso 1 1 calc R U . . .
C01I C 0.3805(3) 0.0004(2) 0.1684(3) 0.0410(13) Uani 1 1 d . U . . .
C01J C -0.2380(3) 0.1042(3) 0.7280(3) 0.0476(15) Uani 1 1 d . . . . .
H01J H -0.276300 0.114777 0.743217 0.057 Uiso 1 1 calc R U . . .
N01K N 0.4400(3) 0.0888(2) 0.1706(3) 0.0465(12) Uani 1 1 d . U . . .
C01L C 0.2514(3) 0.2514(3) 0.0552(3) 0.0493(15) Uani 1 1 d . U . . .
H01L H 0.208123 0.269564 0.021598 0.059 Uiso 1 1 calc R U . . .
C01M C 0.6320(3) 0.0796(2) 0.4095(3) 0.0389(12) Uani 1 1 d . U . . .
C01N C 0.3073(3) 0.3308(3) 0.8192(4) 0.0531(16) Uani 1 1 d D U . . .
H01N H 0.300388 0.291300 0.812058 0.064 Uiso 1 1 calc R U . . .
C01O C 0.5999(5) 0.3087(3) 0.3084(4) 0.072(2) Uani 1 1 d D . . . .
H01O H 0.637183 0.328804 0.299531 0.086 Uiso 1 1 calc R U . . .
C01P C -0.2377(4) 0.1225(3) 0.6610(4) 0.0560(17) Uani 1 1 d . . . . .
H01P H -0.276710 0.146374 0.630716 0.067 Uiso 1 1 calc R U . . .
C01Q C 0.6791(3) -0.1408(3) 0.7482(3) 0.0494(15) Uani 1 1 d . U . . .
H01Q H 0.681136 -0.180325 0.755728 0.059 Uiso 1 1 calc R U . . .
C01R C 0.4059(4) 0.0532(2) 0.2014(3) 0.0438(14) Uani 1 1 d . U . . .
H01R H 0.399330 0.063914 0.244500 0.053 Uiso 1 1 calc R U . . .
C01S C 0.5622(3) -0.1125(2) 0.9773(3) 0.0380(12) Uani 1 1 d . U . . .
H01S H 0.573315 -0.113470 1.028438 0.046 Uiso 1 1 calc R U . . .
C01T C 0.1179(3) -0.0292(2) 0.8657(3) 0.0412(13) Uani 1 1 d . U . . .
H01T H 0.112434 -0.019702 0.817294 0.049 Uiso 1 1 calc R U . . .
C01U C 0.1204(3) 0.2041(2) 0.8493(3) 0.0358(12) Uani 1 1 d . . . . .
H01U H 0.131046 0.190274 0.809659 0.043 Uiso 1 1 calc R U . . .
C01V C 0.5698(4) 0.2639(3) 0.2662(3) 0.0508(16) Uani 1 1 d D . . . .
H01V H 0.588604 0.250791 0.231742 0.061 Uiso 1 1 calc R U . . .
N01W N -0.2143(3) 0.1724(3) 0.5425(3) 0.0577(15) Uani 1 1 d . . . . .
H01W H -0.239808 0.191425 0.562570 0.069 Uiso 1 1 calc R U . . .
C01X C 0.4922(3) -0.1049(3) 0.9291(3) 0.0440(13) Uani 1 1 d . U . . .
C01Y C 0.4879(3) 0.2545(2) 0.3235(3) 0.0401(13) Uani 1 1 d D . . . .
H01Y H 0.447392 0.235669 0.328043 0.048 Uiso 1 1 calc R U . . .
C020 C -0.1814(4) 0.1269(3) 0.5695(3) 0.0481(15) Uani 1 1 d . . . . .
H020 H -0.155144 0.105923 0.546752 0.058 Uiso 1 1 calc R U . . .
C021 C 0.6914(4) 0.0689(3) 0.3892(4) 0.0551(17) Uani 1 1 d . U . . .
H021 H 0.733080 0.048126 0.421126 0.066 Uiso 1 1 calc R U . . .
C022 C -0.0074(4) 0.1043(2) 0.9288(3) 0.0475(15) Uani 1 1 d . U . . .
H022 H -0.035418 0.080186 0.946214 0.057 Uiso 1 1 calc R U . . .
C023 C 0.0764(3) 0.1707(2) 0.8812(3) 0.0362(12) Uani 1 1 d . U . . .
O025 O 0.6152(3) 0.3489(3) 0.6295(3) 0.0836(17) Uani 1 1 d . . . . .
N026 N -0.0076(4) -0.1973(2) 0.5434(3) 0.0735(19) Uani 1 1 d . . . . .
H026 H 0.003996 -0.168359 0.522314 0.088 Uiso 1 1 calc R U . . .
N027 N -0.2073(3) 0.1903(2) 0.4777(3) 0.0586(15) Uani 1 1 d . . . . .
H027 H -0.161789 0.183352 0.482077 0.070 Uiso 1 1 d R U . . .
C028 C 0.3238(4) 0.2037(2) 0.1688(3) 0.0494(15) Uani 1 1 d . U . . .
H028 H 0.327566 0.188245 0.214259 0.059 Uiso 1 1 calc R U . . .
C029 C 0.6237(4) 0.0590(3) 0.4750(3) 0.0530(16) Uani 1 1 d . U . . .
H029 H 0.584827 0.071945 0.488042 0.064 Uiso 1 1 calc R U . . .
C02A C 0.4293(4) 0.0223(3) 0.0781(3) 0.0627(19) Uani 1 1 d . U . . .
H02A H 0.438155 0.012514 0.035886 0.075 Uiso 1 1 calc R U . . .
C02C C 0.3407(4) -0.0339(3) 0.2019(3) 0.0486(15) Uani 1 1 d . . . . .
H02C H 0.338241 -0.024293 0.247278 0.058 Uiso 1 1 calc R U . . .
C02E C 0.6630(3) -0.1067(3) 0.7926(4) 0.0477(16) Uani 1 1 d . U . . .
C02F C 0.5806(4) 0.3274(3) 0.3634(4) 0.0569(17) Uani 1 1 d D . . . .
H02F H 0.606366 0.357350 0.395015 0.068 Uiso 1 1 calc R U . . .
C02G C 0.0135(4) -0.3127(3) 0.3568(4) 0.064(2) Uani 1 1 d . . . . .
H02G H -0.001988 -0.346813 0.330088 0.077 Uiso 1 1 calc R U . . .
N02H N 0.5041(4) 0.3559(3) 0.5334(4) 0.0720(17) Uani 1 1 d . U . . .
H02H H 0.456377 0.362971 0.518144 0.086 Uiso 1 1 calc R U . . .
C02I C -0.1164(4) 0.2985(3) 0.0707(4) 0.0575(17) Uani 1 1 d . U . . .
H02I H -0.127567 0.304556 0.020122 0.069 Uiso 1 1 calc R U . . .
N02J N 0.5354(3) 0.3378(3) 0.4858(4) 0.0663(16) Uani 1 1 d . U . . .
C02L C -0.0461(4) 0.2779(3) 0.1164(3) 0.0453(14) Uani 1 1 d . U . . .
C02M C 0.5693(3) 0.1080(2) 0.3563(3) 0.0395(13) Uani 1 1 d . U . . .
H02M H 0.527094 0.114009 0.367297 0.047 Uiso 1 1 calc R U . . .
C02O C -0.1283(5) -0.1476(3) 0.7465(5) 0.074(2) Uani 1 1 d . . . . .
H02O H -0.157142 -0.173348 0.760744 0.088 Uiso 1 1 calc R U . . .
C02P C -0.2031(4) 0.2969(3) 0.2635(4) 0.0641(18) Uani 1 1 d . U . . .
C02Q C -0.1704(4) 0.3101(3) 0.0981(4) 0.0609(19) Uani 1 1 d . U . . .
H02Q H -0.218279 0.323800 0.067697 0.073 Uiso 1 1 calc R U . . .
N02R N -0.0281(3) -0.1884(2) 0.5991(3) 0.0595(14) Uani 1 1 d . . . . .
C02S C 0.3926(4) -0.0141(3) 0.1039(4) 0.0560(17) Uani 1 1 d . U . . .
H02S H 0.375015 -0.048936 0.079568 0.067 Uiso 1 1 calc R U . . .
C02U C 0.0182(4) 0.1526(3) 0.9649(3) 0.0518(17) Uani 1 1 d . U . . .
H02U H 0.006894 0.162835 1.005597 0.062 Uiso 1 1 calc R U . . .
C02W C 0.5335(4) -0.1061(3) 0.8291(4) 0.0545(16) Uani 1 1 d . U . . .
H02W H 0.523414 -0.102943 0.778245 0.065 Uiso 1 1 calc R U . . .
C02X C -0.2113(5) 0.2251(3) 0.3386(4) 0.072(2) Uani 1 1 d . U . . .
H02X H -0.210941 0.185923 0.348408 0.086 Uiso 1 1 calc R U . . .
C02Y C -0.2290(4) 0.2437(3) 0.4546(4) 0.0568(17) Uani 1 1 d . . . . .
C02Z C 0.4873(5) 0.3171(3) 0.4264(4) 0.073(2) Uani 1 1 d . . . . .
H02Z H 0.436432 0.312595 0.417339 0.087 Uiso 1 1 calc R U . . .
C030 C 0.6893(4) 0.0884(3) 0.3232(4) 0.0517(16) Uani 1 1 d . U . . .
H030 H 0.731037 0.083833 0.310947 0.062 Uiso 1 1 calc R U . . .
C031 C -0.0011(4) -0.3046(3) 0.4164(4) 0.0594(18) Uani 1 1 d . . . . .
H031 H -0.024663 -0.333501 0.432393 0.071 Uiso 1 1 calc R U . . .
C032 C 0.5210(3) 0.3000(3) 0.3706(3) 0.0510(16) Uani 1 1 d D . . . .
C033 C 0.6270(3) 0.1142(2) 0.2758(3) 0.0417(13) Uani 1 1 d . U . . .
H033 H 0.624323 0.124546 0.228558 0.050 Uiso 1 1 calc R U . . .
C034 C -0.0599(4) -0.1244(3) 0.6729(3) 0.0487(15) Uani 1 1 d . . . . .
C035 C 0.0504(4) -0.2732(3) 0.3326(4) 0.0555(17) Uani 1 1 d . . . . .
C036 C 0.3741(4) 0.2210(3) 0.0856(4) 0.0521(16) Uani 1 1 d . U . . .
H036 H 0.414068 0.216688 0.070659 0.063 Uiso 1 1 calc R U . . .
C038 C 0.0632(4) 0.1888(3) 0.9412(3) 0.0495(15) Uani 1 1 d . U . . .
H038 H 0.082727 0.223228 0.965455 0.059 Uiso 1 1 calc R U . . .
C039 C 0.6657(3) -0.0278(3) 0.7207(3) 0.0491(15) Uani 1 1 d . U . . .
H039 H 0.658425 0.011158 0.709694 0.059 Uiso 1 1 calc R U . . .
C03A C 0.0668(3) -0.0373(3) 0.9527(4) 0.0506(15) Uani 1 1 d . U . . .
H03A H 0.025249 -0.032369 0.965170 0.061 Uiso 1 1 calc R U . . .
C03B C 0.1881(3) -0.0491(3) 0.9168(4) 0.0488(16) Uani 1 1 d . U . . .
C03C C 0.6539(4) -0.0491(3) 0.7816(3) 0.0523(15) Uani 1 1 d . U . . .
H03C H 0.640690 -0.025537 0.813111 0.063 Uiso 1 1 calc R U . . .
C03D C 0.2757(4) 0.4176(2) 0.8582(4) 0.066(2) Uani 1 1 d D U . . .
H03D H 0.248006 0.438230 0.879701 0.079 Uiso 1 1 calc R U . . .
C03E C -0.1993(4) 0.3372(3) 0.3163(4) 0.0614(18) Uani 1 1 d . U . . .
H03E H -0.190842 0.375636 0.309146 0.074 Uiso 1 1 calc R U . . .
C03G C -0.1496(4) 0.3006(3) 0.1708(4) 0.0581(17) Uani 1 1 d . U . . .
C03H C 0.2509(3) -0.0546(3) 0.8937(4) 0.0521(17) Uani 1 1 d . . . . .
H03H H 0.245691 -0.042401 0.846323 0.063 Uiso 1 1 calc R U . . .
C03I C 0.3593(4) 0.3571(2) 0.7985(4) 0.0606(18) Uani 1 1 d D U . . .
H03I H 0.389175 0.336259 0.779797 0.073 Uiso 1 1 calc R U . . .
C03K C 0.5075(5) 0.2414(3) 0.9866(4) 0.074(2) Uani 1 1 d . U . . .
H03B H 0.461268 0.221045 0.959465 0.111 Uiso 1 1 calc R U . . .
H03F H 0.529506 0.253470 0.952497 0.111 Uiso 1 1 calc R U . . .
H03G H 0.497071 0.274457 1.010409 0.111 Uiso 1 1 calc R U . . .
C03L C 0.1962(4) 0.2304(3) 0.1459(4) 0.0535(16) Uani 1 1 d . . . . .
H03L H 0.203286 0.218155 0.193862 0.064 Uiso 1 1 calc R U . . .
C03M C -0.2061(4) 0.2416(3) 0.2755(4) 0.0576(17) Uani 1 1 d . U . . .
H03M H -0.204619 0.214714 0.240685 0.069 Uiso 1 1 calc R U . . .
C03N C 0.5371(3) 0.3611(3) 0.7260(3) 0.0566(16) Uani 1 1 d D U . . .
H03N H 0.574368 0.332963 0.742492 0.068 Uiso 1 1 calc R U . . .
C03O C -0.0339(5) -0.1380(3) 0.6184(4) 0.070(2) Uani 1 1 d . . . . .
H03O H -0.019848 -0.108157 0.594757 0.084 Uiso 1 1 calc R U . . .
C03P C -0.2170(4) 0.2610(3) 0.3877(4) 0.0615(17) Uani 1 1 d . U . . .
C03R C 0.6870(3) -0.0617(3) 0.6775(3) 0.0497(15) Uani 1 1 d . U . . .
C03S C 0.7038(4) -0.0396(3) 0.6156(4) 0.0548(16) Uani 1 1 d . U . . .
C03V C 0.3250(3) 0.4468(3) 0.8365(4) 0.0579(16) Uani 1 1 d D U . . .
H03V H 0.330723 0.486427 0.842099 0.069 Uiso 1 1 calc R U . . .
C03W C 0.3653(4) 0.4154(3) 0.8064(4) 0.073(2) Uani 1 1 d D U . . .
C03Y C 0.0179(5) -0.2543(3) 0.4551(4) 0.066(2) Uani 1 1 d . . . . .
C040 C -0.1039(4) -0.1620(3) 0.6953(4) 0.0631(19) Uani 1 1 d . . . . .
H040 H -0.115826 -0.198057 0.673123 0.076 Uiso 1 1 calc R U . . .
C041 C -0.1113(3) -0.0942(3) 0.7794(3) 0.0441(14) Uani 1 1 d . . . . .
H041 H -0.128785 -0.083632 0.815859 0.053 Uiso 1 1 calc R U . . .
C042 C 0.3158(4) 0.2451(3) 0.0422(3) 0.0595(19) Uani 1 1 d . U . . .
H042 H 0.315773 0.259961 -0.002220 0.071 Uiso 1 1 calc R U . . .
C043 C -0.0337(4) 0.2648(4) 0.1875(4) 0.084(3) Uani 1 1 d . U . . .
H043 H 0.011385 0.246896 0.217670 0.101 Uiso 1 1 calc R U . . .
C044 C 0.1332(4) -0.0586(3) 1.0057(4) 0.063(2) Uani 1 1 d . U . . .
H044 H 0.137474 -0.068121 1.053746 0.076 Uiso 1 1 calc R U . . .
C045 C 0.0104(4) 0.2710(3) 0.0835(4) 0.0547(17) Uani 1 1 d . . . . .
C046 C -0.2082(4) 0.3201(3) 0.3797(4) 0.0671(19) Uani 1 1 d . U . . .
H046 H -0.208374 0.346352 0.415679 0.081 Uiso 1 1 calc R U . . .
C047 C 0.4547(5) 0.0746(3) 0.1126(3) 0.064(2) Uani 1 1 d . U . . .
H047 H 0.481905 0.099261 0.094893 0.077 Uiso 1 1 calc R U . . .
C048 C 0.2347(4) -0.1569(3) 0.1599(3) 0.0514(16) Uani 1 1 d . U . . .
C04A C 0.0530(4) -0.2155(3) 0.4333(4) 0.0616(19) Uani 1 1 d . . . . .
H04A H 0.070817 -0.183001 0.463042 0.074 Uiso 1 1 calc R U . . .
C04B C -0.0860(4) 0.2773(3) 0.2169(4) 0.0642(19) Uani 1 1 d . U . . .
H04B H -0.076913 0.269713 0.266752 0.077 Uiso 1 1 calc R U . . .
C04D C 0.4502(4) 0.4212(3) 0.7413(4) 0.070(2) Uani 1 1 d D U . . .
C04F C -0.1366(7) -0.1121(4) -0.0476(7) 0.136(5) Uani 1 1 d . . . . .
H04C H -0.180360 -0.115787 -0.093773 0.203 Uiso 1 1 calc R U . . .
H04D H -0.144880 -0.132416 -0.008568 0.203 Uiso 1 1 calc R U . . .
H04E H -0.093278 -0.127884 -0.053562 0.203 Uiso 1 1 calc R U . . .
C04H C -0.0044(5) -0.2484(3) 0.5195(5) 0.068(2) Uani 1 1 d . . . . .
C04J C 0.5160(4) 0.3811(3) 0.6548(4) 0.0664(19) Uani 1 1 d D U . . .
C04P C 0.1931(4) -0.0653(3) 0.9847(4) 0.0620(18) Uani 1 1 d . U . . .
H04P H 0.238019 -0.081467 1.018408 0.074 Uiso 1 1 calc R U . . .
C04Q C 0.0650(4) -0.2198(3) 0.3694(4) 0.069(2) Uani 1 1 d . . . . .
H04Q H 0.082272 -0.188677 0.350611 0.083 Uiso 1 1 calc R U . . .
C04S C 0.5504(4) 0.3619(3) 0.6039(4) 0.0643(19) Uani 1 1 d . . . . .
O04T O -0.0086(5) -0.2884(3) 0.5560(4) 0.115(2) Uani 1 1 d . U . . .
C04Y C 0.5071(4) 0.3797(3) 0.7745(4) 0.0583(16) Uani 1 1 d D U . . .
H04Y H 0.522339 0.366709 0.823631 0.070 Uiso 1 1 calc R U . . .
C050 C 0.4593(5) 0.4217(4) 0.6252(5) 0.095(3) Uani 1 1 d D U . . .
H050 H 0.444587 0.435120 0.576385 0.114 Uiso 1 1 calc R U . . .
C055 C -0.2028(5) -0.0275(4) -0.0213(5) 0.101(3) Uani 1 1 d . U . . .
H05A H -0.193635 -0.009323 0.025870 0.151 Uiso 1 1 calc R U . . .
H05B H -0.232189 -0.061741 -0.025916 0.151 Uiso 1 1 calc R U . . .
H05C H -0.230038 -0.001683 -0.061490 0.151 Uiso 1 1 calc R U . . .
C23 C 0.4257(6) 0.4412(4) 0.6711(5) 0.110(4) Uani 1 1 d D U . . .
H23 H 0.386610 0.467924 0.653725 0.133 Uiso 1 1 calc R U . . .
O3 O 0.3948(3) 0.1395(2) 0.3282(3) 0.0694(14) Uani 1 1 d . . . . .
C38 C 0.6285(7) 0.2422(5) 1.0904(5) 0.161(6) Uani 1 1 d . U . . .
H38A H 0.643287 0.259774 1.053650 0.241 Uiso 1 1 calc R U . . .
H38B H 0.671828 0.224698 1.128695 0.241 Uiso 1 1 calc R U . . .
H38C H 0.608018 0.270896 1.112504 0.241 Uiso 1 1 calc R U . . .
O2 O 0.0472(3) 0.0447(2) 0.7066(3) 0.0793(16) Uani 1 1 d . . . . .
N57 N 0.3750(6) 0.1108(3) 0.3687(5) 0.098(3) Uani 1 1 d . . . . .
O1 O 0.3965(6) 0.0596(4) 0.3803(5) 0.153(3) Uani 1 1 d . . . . .
C29 C 0.1757(4) -0.2367(3) 0.2960(4) 0.0657(19) Uani 1 1 d . U . . .
H29 H 0.194667 -0.247277 0.346290 0.079 Uiso 1 1 calc R U . . .
C31 C 0.2206(4) -0.2031(3) 0.2664(4) 0.0559(16) Uani 1 1 d . U . . .
H31 H 0.270357 -0.192995 0.296148 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1879(4) -0.1871(3) 0.1948(3) 0.0517(16) Uani 1 1 d . U . . .
C35 C 0.0741(5) -0.2283(4) 0.1791(4) 0.085(3) Uani 1 1 d . U . . .
H35 H 0.022041 -0.231924 0.152509 0.102 Uiso 1 1 calc R U . . .
C22 C 0.1092(5) -0.2515(4) 0.2509(4) 0.078(3) Uani 1 1 d . U . . .
C27 C 0.1172(4) -0.2002(4) 0.1481(4) 0.093(3) Uani 1 1 d . U . . .
H27 H 0.098225 -0.190808 0.097425 0.111 Uiso 1 1 calc R U . . .
O13 O 0.3353(4) 0.1287(3) 0.3951(5) 0.120(3) Uani 1 1 d . . . . .
S21 S 0.28611(15) -0.05013(11) 0.39215(14) 0.0915(7) Uani 1 1 d . . . . .
S37 S 0.50103(15) 0.22002(12) 0.61878(18) 0.1078(9) Uani 1 1 d . . . . .
O25 O 0.2479(3) -0.0535(2) 0.3097(3) 0.0829(17) Uani 1 1 d . . . . .
C41 C 0.2365(6) 0.0066(4) 0.4063(9) 0.149(6) Uani 1 1 d . . . . .
H41A H 0.220955 0.031796 0.363717 0.223 Uiso 1 1 calc R U . . .
H41B H 0.268104 0.027261 0.450455 0.223 Uiso 1 1 calc R U . . .
H41C H 0.192580 -0.007496 0.412707 0.223 Uiso 1 1 calc R U . . .
C39 C 0.2611(8) -0.1049(5) 0.4348(8) 0.142(5) Uani 1 1 d . U . . .
H39A H 0.233107 -0.132978 0.398031 0.213 Uiso 1 1 calc R U . . .
H39B H 0.230255 -0.090452 0.459375 0.213 Uiso 1 1 calc R U . . .
H39C H 0.305848 -0.122367 0.471205 0.213 Uiso 1 1 calc R U . . .
N51 N 0.0989(13) 0.0298(11) 0.6941(14) 0.073(6) Uani 0.3333 1 d . U P A 1
C65 C 0.5012(7) 0.1888(6) 0.5261(5) 0.127(4) Uani 1 1 d . . . . .
H65A H 0.536909 0.209493 0.512465 0.190 Uiso 1 1 calc R U . . .
H65B H 0.451510 0.192442 0.486846 0.190 Uiso 1 1 calc R U . . .
H65C H 0.515158 0.148937 0.533091 0.190 Uiso 1 1 calc R U . . .
O51 O 0.4506(6) 0.1856(3) 0.6465(7) 0.189(5) Uani 1 1 d . U . . .
C56 C 0.5913(6) 0.1903(5) 0.6776(6) 0.111(3) Uani 1 1 d . U . . .
H56A H 0.587423 0.149215 0.678509 0.167 Uiso 1 1 calc R U . . .
H56B H 0.606497 0.205103 0.727564 0.167 Uiso 1 1 calc R U . . .
H56C H 0.628200 0.200682 0.658129 0.167 Uiso 1 1 calc R U . . .
N7 N 0.0990(10) 0.0651(8) 0.6935(11) 0.046(4) Uani 0.3333 1 d D U P A 2
O10 O 0.1570(13) 0.0875(13) 0.7391(12) 0.167(10) Uani 0.3333 1 d D U P A 2
N29 N 0.0794(10) 0.0467(9) 0.6575(11) 0.047(4) Uani 0.3333 1 d . U P A 3
O5 O 0.1015(12) 0.0786(10) 0.6334(10) 0.118(7) Uani 0.3333 1 d D 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N00A Pd01 N00C 90.08(17) . . ?
N00A Pd01 N00L 89.63(17) . . ?
N00A Pd01 N00W 178.11(17) . . ?
N00C Pd01 N00L 179.60(18) . . ?
N00C Pd01 N00W 90.04(17) . . ?
N00L Pd01 N00W 90.26(18) . . ?
N00G Pd02 N00K 89.78(19) . . ?
N00G Pd02 N00T 90.69(18) . . ?
N00G Pd02 N01K 179.0(2) . . ?
N00K Pd02 N01K 89.30(19) . . ?
N00T Pd02 N00K 177.83(19) . . ?
N00T Pd02 N01K 90.21(19) . . ?
O00R S003 C03K 108.5(3) . . ?
O00R S003 C38 98.0(6) . . ?
C38 S003 C03K 96.3(5) . . ?
O008 S006 C04F 108.7(4) . . ?
O008 S006 C055 113.0(4) . . ?
C04F S006 C055 100.0(6) . . ?
C012 O009 C02E 120.3(5) . . ?
C00P N00A Pd01 118.8(3) . . ?
C00P N00A C022 117.9(5) . . ?
C022 N00A Pd01 123.2(4) . . ?
C010 N00C Pd01 117.2(3) . . ?
C01H N00C Pd01 122.7(3) . . ?
C01H N00C C010 119.4(5) . . ?
N00N N00D H00D 120.2 . . ?
N00N N00D C00U 119.6(5) . . ?
C00U N00D H00D 120.2 . . ?
C02C N00F N00H 114.7(5) . . ?
C01V N00G Pd02 119.0(4) . . ?
C01Y N00G Pd02 120.4(4) . . ?
C01Y N00G C01V 119.6(5) . . ?
N00F N00H H00H 121.4 . . ?
C048 N00H N00F 117.1(5) . . ?
C048 N00H H00H 121.4 . . ?
N1 N00I H00I 120.7 . . ?
C03S N00I H00I 120.7 . . ?
C03S N00I N1 118.6(5) . . ?
N00O N00J H00J 121.8 . . ?
C00S N00J H00J 121.8 . . ?
C00S N00J N00O 116.5(5) . . ?
C02M N00K Pd02 120.1(4) . . ?
C02M N00K C033 118.1(5) . . ?
C033 N00K Pd02 121.6(4) . . ?
C01T N00L Pd01 121.3(4) . . ?
C01T N00L C03A 120.0(5) . . ?
C03A N00L Pd01 118.1(4) . . ?
C03H N00N N00D 116.1(5) . . ?
C01U N00O N00J 113.1(4) . . ?
N00A C00P H00P 118.7 . . ?
N00A C00P C023 122.7(5) . . ?
C023 C00P H00P 118.7 . . ?
C029 N1 N00I 115.2(5) . . ?
O00E C00S N00J 123.5(5) . . ?
O00E C00S C01F 118.4(5) . . ?
N00J C00S C01F 118.1(4) . . ?
C028 N00T Pd02 120.7(4) . . ?
C028 N00T C036 116.3(5) . . ?
C036 N00T Pd02 122.8(4) . . ?
O00B C00U N00D 119.2(5) . . ?
O00B C00U C01X 122.5(6) . . ?
N00D C00U C01X 118.3(5) . . ?
C01D N00W Pd01 117.9(4) . . ?
C041 N00W Pd01 120.7(4) . . ?
C041 N00W C01D 121.2(5) . . ?
C010 C00X C020 114.8(5) . . ?
C01P C00X C010 119.4(6) . . ?
C01P C00X C020 125.8(6) . . ?
C03L N00Y N01A 116.3(5) . . ?
N00C C010 H010 120.1 . . ?
C00X C010 N00C 119.7(5) . . ?
C00X C010 H010 120.1 . . ?
C01Q C011 H011 120.1 . . ?
C03R C011 H011 120.1 . . ?
C03R C011 C01Q 119.8(6) . . ?
C018 C012 O009 118.4(5) . . ?
C02W C012 O009 122.0(5) . . ?
C02W C012 C018 119.0(5) . . ?
C01X C014 H014 120.5 . . ?
C02W C014 H014 120.5 . . ?
C02W C014 C01X 119.1(6) . . ?
C035 O015 C22 120.9(5) . . ?
C012 C018 H018 119.3 . . ?
C012 C018 C01S 121.4(5) . . ?
C01S C018 H018 119.3 . . ?
N00Y N01A H01A 122.4 . . ?
C045 N01A N00Y 115.3(5) . . ?
C045 N01A H01A 122.4 . . ?
C03W O01B C04D 119.3(5) . . ?
C02P O01C C03G 118.3(5) . . ?
N00W C01D H01D 119.2 . . ?
N00W C01D C034 121.7(6) . . ?
C034 C01D H01D 119.2 . . ?
C028 C01E C01L 117.3(5) . . ?
C028 C01E C03L 120.7(5) . . ?
C03L C01E C01L 122.0(6) . . ?
C01N C01F C00S 123.1(5) . . ?
C03D C01F C00S 120.1(5) . . ?
C03D C01F C01N 116.8(5) . . ?
N00C C01H H01H 119.2 . . ?
N00C C01H C01J 121.7(5) . . ?
C01J C01H H01H 119.2 . . ?
C01R C01I C02C 116.2(5) . . ?
C01R C01I C02S 118.3(5) . . ?
C02S C01I C02C 125.5(5) . . ?
C01H C01J H01J 121.6 . . ?
C01H C01J C01P 116.8(5) . . ?
C01P C01J H01J 121.6 . . ?
C01R N01K Pd02 116.9(4) . . ?
C047 N01K Pd02 120.2(4) . . ?
C047 N01K C01R 122.7(5) . . ?
C01E C01L H01L 123.0 . . ?
C042 C01L C01E 114.1(6) . . ?
C042 C01L H01L 123.0 . . ?
C021 C01M C029 126.8(6) . . ?
C021 C01M C02M 116.3(5) . . ?
C02M C01M C029 116.5(5) . . ?
C01F C01N H01N 118.5 . . ?
C03I C01N C01F 123.0(5) . . ?
C03I C01N H01N 118.5 . . ?
C01V C01O H01O 117.7 . . ?
C01V C01O C02F 124.5(6) . . ?
C02F C01O H01O 117.7 . . ?
C00X C01P C01J 122.8(6) . . ?
C00X C01P H01P 118.6 . . ?
C01J C01P H01P 118.6 . . ?
C011 C01Q H01Q 120.5 . . ?
C02E C01Q C011 119.1(6) . . ?
C02E C01Q H01Q 120.5 . . ?
C01I C01R H01R 120.3 . . ?
N01K C01R C01I 119.4(5) . . ?
N01K C01R H01R 120.3 . . ?
C018 C01S H01S 120.0 . . ?
C01X C01S C018 120.0(5) . . ?
C01X C01S H01S 120.0 . . ?
N00L C01T H01T 119.0 . . ?
N00L C01T C03B 122.1(5) . . ?
C03B C01T H01T 119.0 . . ?
N00O C01U H01U 121.8 . . ?
N00O C01U C023 116.4(5) . . ?
C023 C01U H01U 121.8 . . ?
N00G C01V H01V 120.6 . . ?
C01O C01V N00G 118.7(6) . . ?
C01O C01V H01V 120.6 . . ?
C020 N01W H01W 122.5 . . ?
C020 N01W N027 115.1(5) . . ?
N027 N01W H01W 122.5 . . ?
C014 C01X C00U 122.3(5) . . ?
C01S C01X C00U 117.7(5) . . ?
C01S C01X C014 120.0(5) . . ?
N00G C01Y H01Y 118.8 . . ?
N00G C01Y C032 122.5(5) . . ?
C032 C01Y H01Y 118.8 . . ?
C00X C020 H020 122.0 . . ?
N01W C020 C00X 115.9(5) . . ?
N01W C020 H020 122.0 . . ?
C01M C021 H021 119.9 . . ?
C030 C021 C01M 120.1(6) . . ?
C030 C021 H021 119.9 . . ?
N00A C022 H022 118.2 . . ?
C02U C022 N00A 123.7(5) . . ?
C02U C022 H022 118.2 . . ?
C00P C023 C01U 117.2(5) . . ?
C038 C023 C00P 120.1(5) . . ?
C038 C023 C01U 122.7(5) . . ?
N02R N026 H026 119.4 . . ?
C04H N026 H026 119.4 . . ?
C04H N026 N02R 121.2(6) . . ?
N01W N027 H027 108.6 . . ?
C02Y N027 N01W 117.3(5) . . ?
C02Y N027 H027 112.3 . . ?
N00T C028 C01E 124.5(5) . . ?
N00T C028 H028 117.7 . . ?
C01E C028 H028 117.7 . . ?
N1 C029 C01M 116.8(6) . . ?
N1 C029 H029 121.6 . . ?
C01M C029 H029 121.6 . . ?
C02S C02A H02A 119.3 . . ?
C02S C02A C047 121.4(5) . . ?
C047 C02A H02A 119.3 . . ?
N00F C02C C01I 115.0(5) . . ?
N00F C02C H02C 122.5 . . ?
C01I C02C H02C 122.5 . . ?
C01Q C02E O009 117.5(6) . . ?
C01Q C02E C03C 123.3(6) . . ?
C03C C02E O009 119.0(6) . . ?
C01O C02F H02F 121.9 . . ?
C01O C02F C032 116.2(6) . . ?
C032 C02F H02F 121.9 . . ?
C031 C02G H02G 118.8 . . ?
C031 C02G C035 122.4(6) . . ?
C035 C02G H02G 118.8 . . ?
N02J N02H H02H 121.8 . . ?
C04S N02H H02H 121.8 . . ?
C04S N02H N02J 116.4(6) . . ?
C02L C02I H02I 119.2 . . ?
C02Q C02I H02I 119.2 . . ?
C02Q C02I C02L 121.5(6) . . ?
C02Z N02J N02H 112.5(6) . . ?
C02I C02L C045 117.7(5) . . ?
C043 C02L C02I 118.0(6) . . ?
C043 C02L C045 124.3(6) . . ?
N00K C02M C01M 123.4(5) . . ?
N00K C02M H02M 118.3 . . ?
C01M C02M H02M 118.3 . . ?
C040 C02O H02O 120.2 . . ?
C040 C02O C041 119.6(6) . . ?
C041 C02O H02O 120.2 . . ?
C03E C02P O01C 116.2(6) . . ?
C03M C02P O01C 121.7(7) . . ?
C03M C02P C03E 122.1(6) . . ?
C02I C02Q H02Q 122.4 . . ?
C03G C02Q C02I 115.3(7) . . ?
C03G C02Q H02Q 122.4 . . ?
C03O N02R N026 119.3(6) . . ?
C01I C02S H02S 120.5 . . ?
C02A C02S C01I 119.1(6) . . ?
C02A C02S H02S 120.5 . . ?
C022 C02U H02U 120.5 . . ?
C022 C02U C038 119.0(5) . . ?
C038 C02U H02U 120.5 . . ?
C012 C02W C014 120.4(6) . . ?
C012 C02W H02W 119.8 . . ?
C014 C02W H02W 119.8 . . ?
C03M C02X H02X 118.4 . . ?
C03P C02X H02X 118.4 . . ?
C03P C02X C03M 123.3(7) . . ?
O00M C02Y N027 122.1(6) . . ?
O00M C02Y C03P 123.2(6) . . ?
N027 C02Y C03P 114.7(5) . . ?
N02J C02Z H02Z 123.5 . . ?
N02J C02Z C032 112.9(7) . . ?
C032 C02Z H02Z 123.5 . . ?
C021 C030 H030 120.4 . . ?
C033 C030 C021 119.2(5) . . ?
C033 C030 H030 120.4 . . ?
C02G C031 H031 119.8 . . ?
C02G C031 C03Y 120.5(6) . . ?
C03Y C031 H031 119.8 . . ?
C01Y C032 C02Z 117.3(5) . . ?
C02F C032 C01Y 118.2(5) . . ?
C02F C032 C02Z 124.4(6) . . ?
N00K C033 H033 118.7 . . ?
C030 C033 N00K 122.6(5) . . ?
C030 C033 H033 118.7 . . ?
C01D C034 C03O 121.0(6) . . ?
C01D C034 C040 115.8(6) . . ?
C03O C034 C040 123.1(6) . . ?
O015 C035 C02G 117.8(6) . . ?
O015 C035 C04Q 125.1(6) . . ?
C02G C035 C04Q 116.8(6) . . ?
N00T C036 H036 118.4 . . ?
C042 C036 N00T 123.2(6) . . ?
C042 C036 H036 118.4 . . ?
C023 C038 C02U 116.5(5) . . ?
C023 C038 H038 121.7 . . ?
C02U C038 H038 121.7 . . ?
C03C C039 H039 119.2 . . ?
C03R C039 H039 119.2 . . ?
C03R C039 C03C 121.7(6) . . ?
N00L C03A H03A 119.2 . . ?
N00L C03A C044 121.6(5) . . ?
C044 C03A H03A 119.2 . . ?
C01T C03B C03H 119.8(6) . . ?
C04P C03B C01T 117.6(5) . . ?
C04P C03B C03H 122.5(6) . . ?
C02E C03C C039 115.7(6) . . ?
C02E C03C H03C 122.2 . . ?
C039 C03C H03C 122.2 . . ?
C01F C03D H03D 118.4 . . ?
C01F C03D C03V 123.2(6) . . ?
C03V C03D H03D 118.4 . . ?
C02P C03E H03E 120.5 . . ?
C046 C03E C02P 119.1(7) . . ?
C046 C03E H03E 120.5 . . ?
C02Q C03G O01C 111.3(6) . . ?
C04B C03G O01C 121.8(6) . . ?
C04B C03G C02Q 126.9(6) . . ?
N00N C03H C03B 119.4(6) . . ?
N00N C03H H03H 120.3 . . ?
C03B C03H H03H 120.3 . . ?
C01N C03I H03I 121.5 . . ?
C01N C03I C03W 117.0(6) . . ?
C03W C03I H03I 121.5 . . ?
S003 C03K H03B 109.5 . . ?
S003 C03K H03F 109.5 . . ?
S003 C03K H03G 109.5 . . ?
H03B C03K H03F 109.5 . . ?
H03B C03K H03G 109.5 . . ?
H03F C03K H03G 109.5 . . ?
N00Y C03L C01E 120.9(6) . . ?
N00Y C03L H03L 119.5 . . ?
C01E C03L H03L 119.5 . . ?
C02P C03M C02X 118.2(7) . . ?
C02P C03M H03M 120.9 . . ?
C02X C03M H03M 120.9 . . ?
C04J C03N H03N 117.9 . . ?
C04Y C03N H03N 117.9 . . ?
C04Y C03N C04J 124.2(7) . . ?
N02R C03O C034 123.3(7) . . ?
N02R C03O H03O 118.3 . . ?
C034 C03O H03O 118.3 . . ?
C02X C03P C02Y 124.1(7) . . ?
C02X C03P C046 119.9(6) . . ?
C046 C03P C02Y 115.9(6) . . ?
C011 C03R C039 120.2(6) . . ?
C011 C03R C03S 117.3(6) . . ?
C039 C03R C03S 122.5(6) . . ?
N00I C03S C03R 117.2(6) . . ?
O01G C03S N00I 123.1(6) . . ?
O01G C03S C03R 119.5(6) . . ?
C03D C03V H03V 121.5 . . ?
C03W C03V C03D 117.0(6) . . ?
C03W C03V H03V 121.5 . . ?
C03I C03W O01B 123.3(5) . . ?
C03V C03W O01B 113.6(5) . . ?
C03V C03W C03I 123.1(6) . . ?
C031 C03Y C04H 116.3(6) . . ?
C04A C03Y C031 118.6(6) . . ?
C04A C03Y C04H 125.1(6) . . ?
C02O C040 C034 121.6(6) . . ?
C02O C040 H040 119.2 . . ?
C034 C040 H040 119.2 . . ?
N00W C041 C02O 120.0(6) . . ?
N00W C041 H041 120.0 . . ?
C02O C041 H041 120.0 . . ?
C01L C042 H042 117.8 . . ?
C036 C042 C01L 124.5(6) . . ?
C036 C042 H042 117.8 . . ?
C02L C043 H043 119.3 . . ?
C02L C043 C04B 121.5(7) . . ?
C04B C043 H043 119.3 . . ?
C03A C044 H044 121.4 . . ?
C03A C044 C04P 117.2(6) . . ?
C04P C044 H044 121.4 . . ?
O016 C045 N01A 125.8(6) . . ?
O016 C045 C02L 119.0(6) . . ?
N01A C045 C02L 115.2(6) . . ?
C03E C046 C03P 116.7(7) . . ?
C03E C046 H046 121.7 . . ?
C03P C046 H046 121.7 . . ?
N01K C047 C02A 119.0(5) . . ?
N01K C047 H047 120.5 . . ?
C02A C047 H047 120.5 . . ?
N00H C048 C33 113.9(5) . . ?
O00Z C048 N00H 124.6(6) . . ?
O00Z C048 C33 121.0(6) . . ?
C03Y C04A H04A 118.3 . . ?
C03Y C04A C04Q 123.4(7) . . ?
C04Q C04A H04A 118.3 . . ?
C03G C04B C043 116.3(6) . . ?
C03G C04B H04B 121.8 . . ?
C043 C04B H04B 121.8 . . ?
C04Y C04D O01B 121.5(6) . . ?
C23 C04D O01B 111.6(6) . . ?
C23 C04D C04Y 126.9(7) . . ?
S006 C04F H04C 109.5 . . ?
S006 C04F H04D 109.5 . . ?
S006 C04F H04E 109.5 . . ?
H04C C04F H04D 109.5 . . ?
H04C C04F H04E 109.5 . . ?
H04D C04F H04E 109.5 . . ?
N026 C04H C03Y 117.5(6) . . ?
O04T C04H N026 118.8(7) . . ?
O04T C04H C03Y 122.7(6) . . ?
C03N C04J C04S 123.6(6) . . ?
C03N C04J C050 121.4(6) . . ?
C050 C04J C04S 115.0(6) . . ?
C03B C04P C044 121.4(6) . . ?
C03B C04P H04P 119.3 . . ?
C044 C04P H04P 119.3 . . ?
C035 C04Q H04Q 121.3 . . ?
C04A C04Q C035 117.3(7) . . ?
C04A C04Q H04Q 121.3 . . ?
O025 C04S N02H 125.2(7) . . ?
O025 C04S C04J 118.7(7) . . ?
N02H C04S C04J 115.9(7) . . ?
C03N C04Y C04D 111.5(6) . . ?
C03N C04Y H04Y 124.2 . . ?
C04D C04Y H04Y 124.2 . . ?
C04J C050 H050 121.4 . . ?
C23 C050 C04J 117.1(7) . . ?
C23 C050 H050 121.4 . . ?
S006 C055 H05A 109.5 . . ?
S006 C055 H05B 109.5 . . ?
S006 C055 H05C 109.5 . . ?
H05A C055 H05B 109.5 . . ?
H05A C055 H05C 109.5 . . ?
H05B C055 H05C 109.5 . . ?
C04D C23 C050 118.8(7) . . ?
C04D C23 H23 120.6 . . ?
C050 C23 H23 120.6 . . ?
S003 C38 H38A 109.5 . . ?
S003 C38 H38B 109.5 . . ?
S003 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 N57 O1 118.5(8) . . ?
O13 N57 O3 122.0(8) . . ?
O13 N57 O1 119.4(7) . . ?
C31 C29 H29 121.0 . . ?
C22 C29 H29 121.0 . . ?
C22 C29 C31 118.0(7) . . ?
C29 C31 H31 121.3 . . ?
C33 C31 C29 117.3(6) . . ?
C33 C31 H31 121.3 . . ?
C31 C33 C048 119.0(6) . . ?
C31 C33 C27 125.1(6) . . ?
C27 C33 C048 115.7(6) . . ?
C22 C35 H35 120.4 . . ?
C27 C35 H35 120.4 . . ?
C27 C35 C22 119.2(7) . . ?
O015 C22 C35 114.3(7) . . ?
C29 C22 O015 122.8(7) . . ?
C29 C22 C35 122.4(6) . . ?
C33 C27 C35 116.3(7) . . ?
C33 C27 H27 121.9 . . ?
C35 C27 H27 121.9 . . ?
O25 S21 C41 98.4(6) . . ?
O25 S21 C39 112.1(5) . . ?
C39 S21 C41 102.5(6) . . ?
O51 S37 C65 111.8(5) . . ?
O51 S37 C56 99.5(6) . . ?
C56 S37 C65 95.0(5) . . ?
S21 C41 H41A 109.5 . . ?
S21 C41 H41B 109.5 . . ?
S21 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S21 C39 H39A 109.5 . . ?
S21 C39 H39B 109.5 . . ?
S21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S37 C65 H65A 109.5 . . ?
S37 C65 H65B 109.5 . . ?
S37 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
S37 C56 H56A 109.5 . . ?
S37 C56 H56B 109.5 . . ?
S37 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 N7 O10 127(2) . . ?
O2 N7 O5 130(2) . . ?
O5 N7 O10 102.0(16) . . ?
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
Pd01 N00A 2.002(5) . ?
Pd01 N00C 2.005(4) . ?
Pd01 N00L 2.026(5) . ?
Pd01 N00W 2.048(5) . ?
Pd02 N00G 1.993(5) . ?
Pd02 N00K 2.016(5) . ?
Pd02 N00T 1.995(4) . ?
Pd02 N01K 2.041(5) . ?
S003 O00R 1.507(5) . ?
S003 C03K 1.748(8) . ?
S003 C38 1.533(13) . ?
S006 O008 1.487(4) . ?
S006 C04F 1.662(10) . ?
S006 C055 1.678(9) . ?
O009 C012 1.387(7) . ?
O009 C02E 1.402(7) . ?
N00A C00P 1.317(6) . ?
N00A C022 1.364(7) . ?
O00B C00U 1.224(7) . ?
N00C C010 1.393(7) . ?
N00C C01H 1.333(6) . ?
N00D H00D 0.8800 . ?
N00D N00N 1.341(6) . ?
N00D C00U 1.390(8) . ?
O00E C00S 1.258(6) . ?
N00F N00H 1.406(6) . ?
N00F C02C 1.308(8) . ?
N00G C01V 1.376(7) . ?
N00G C01Y 1.311(7) . ?
N00H H00H 0.8800 . ?
N00H C048 1.334(8) . ?
N00I H00I 0.8800 . ?
N00I N1 1.395(7) . ?
N00I C03S 1.342(8) . ?
N00J H00J 0.8800 . ?
N00J N00O 1.389(6) . ?
N00J C00S 1.349(7) . ?
N00K C02M 1.300(7) . ?
N00K C033 1.384(7) . ?
N00L C01T 1.320(7) . ?
N00L C03A 1.366(8) . ?
O00M C02Y 1.239(7) . ?
N00N C03H 1.252(8) . ?
N00O C01U 1.294(7) . ?
C00P H00P 0.9500 . ?
C00P C023 1.391(8) . ?
N1 C029 1.305(8) . ?
C00S C01F 1.479(8) . ?
N00T C028 1.310(8) . ?
N00T C036 1.367(7) . ?
C00U C01X 1.483(8) . ?
N00W C01D 1.357(7) . ?
N00W C041 1.331(7) . ?
C00X C010 1.387(8) . ?
C00X C01P 1.305(8) . ?
C00X C020 1.478(9) . ?
N00Y N01A 1.399(7) . ?
N00Y C03L 1.323(8) . ?
O00Z C048 1.211(7) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01Q 1.418(8) . ?
C011 C03R 1.341(9) . ?
C012 C018 1.378(8) . ?
C012 C02W 1.372(9) . ?
C014 H014 0.9500 . ?
C014 C01X 1.422(8) . ?
C014 C02W 1.393(8) . ?
O015 C035 1.345(7) . ?
O015 C22 1.406(7) . ?
O016 C045 1.233(7) . ?
C018 H018 0.9500 . ?
C018 C01S 1.391(7) . ?
N01A H01A 0.8800 . ?
N01A C045 1.328(9) . ?
O01B C03W 1.412(7) . ?
O01B C04D 1.474(8) . ?
O01C C02P 1.429(8) . ?
O01C C03G 1.435(8) . ?
C01D H01D 0.9500 . ?
C01D C034 1.389(9) . ?
C01E C01L 1.432(8) . ?
C01E C028 1.396(9) . ?
C01E C03L 1.422(8) . ?
C01F C01N 1.395(5) . ?
C01F C03D 1.392(6) . ?
O01G C03S 1.248(8) . ?
C01H H01H 0.9500 . ?
C01H C01J 1.388(8) . ?
C01I C01R 1.411(8) . ?
C01I C02C 1.460(8) . ?
C01I C02S 1.435(8) . ?
C01J H01J 0.9500 . ?
C01J C01P 1.400(9) . ?
N01K C01R 1.365(7) . ?
N01K C047 1.339(8) . ?
C01L H01L 0.9500 . ?
C01L C042 1.397(9) . ?
C01M C021 1.401(8) . ?
C01M C029 1.457(8) . ?
C01M C02M 1.434(8) . ?
C01N H01N 0.9500 . ?
C01N C03I 1.392(5) . ?
C01O H01O 0.9500 . ?
C01O C01V 1.338(8) . ?
C01O C02F 1.364(8) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C02E 1.323(9) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01X 1.339(8) . ?
C01T H01T 0.9500 . ?
C01T C03B 1.429(8) . ?
C01U H01U 0.9500 . ?
C01U C023 1.488(7) . ?
C01V H01V 0.9500 . ?
N01W H01W 0.8800 . ?
N01W C020 1.264(8) . ?
N01W N027 1.412(6) . ?
C01Y H01Y 0.9500 . ?
C01Y C032 1.408(8) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C030 1.375(8) . ?
C022 H022 0.9500 . ?
C022 C02U 1.340(8) . ?
C023 C038 1.384(8) . ?
O025 C04S 1.208(9) . ?
N026 H026 0.8800 . ?
N026 N02R 1.337(7) . ?
N026 C04H 1.315(8) . ?
N027 H027 0.8795 . ?
N027 C02Y 1.358(8) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02S 1.352(9) . ?
C02A C047 1.410(9) . ?
C02C H02C 0.9500 . ?
C02E C03C 1.386(9) . ?
C02F H02F 0.9500 . ?
C02F C032 1.398(7) . ?
C02G H02G 0.9500 . ?
C02G C031 1.338(9) . ?
C02G C035 1.384(9) . ?
N02H H02H 0.8800 . ?
N02H N02J 1.385(8) . ?
N02H C04S 1.338(9) . ?
C02I H02I 0.9500 . ?
C02I C02L 1.403(9) . ?
C02I C02Q 1.399(8) . ?
N02J C02Z 1.279(9) . ?
C02L C043 1.369(9) . ?
C02L C045 1.506(8) . ?
C02M H02M 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C040 1.330(10) . ?
C02O C041 1.406(9) . ?
C02P C03E 1.399(10) . ?
C02P C03M 1.340(10) . ?
C02Q H02Q 0.9500 . ?
C02Q C03G 1.354(9) . ?
N02R C03O 1.275(9) . ?
C02S H02S 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C038 1.440(8) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C03M 1.355(9) . ?
C02X C03P 1.333(10) . ?
C02Y C03P 1.497(8) . ?
C02Z H02Z 0.9500 . ?
C02Z C032 1.553(9) . ?
C030 H030 0.9500 . ?
C030 C033 1.358(9) . ?
C031 H031 0.9500 . ?
C031 C03Y 1.389(9) . ?
C033 H033 0.9500 . ?
C034 C03O 1.407(10) . ?
C034 C040 1.431(9) . ?
C035 C04Q 1.434(10) . ?
C036 H036 0.9500 . ?
C036 C042 1.262(9) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03C 1.411(8) . ?
C039 C03R 1.360(9) . ?
C03A H03A 0.9500 . ?
C03A C044 1.405(9) . ?
C03B C03H 1.484(7) . ?
C03B C04P 1.366(9) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C03V 1.393(6) . ?
C03E H03E 0.9500 . ?
C03E C046 1.397(9) . ?
C03G C04B 1.338(10) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C03W 1.394(6) . ?
C03K H03B 0.9800 . ?
C03K H03F 0.9800 . ?
C03K H03G 0.9800 . ?
C03L H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03N C04J 1.388(8) . ?
C03N C04Y 1.386(8) . ?
C03O H03O 0.9500 . ?
C03P C046 1.430(10) . ?
C03R C03S 1.488(8) . ?
C03V H03V 0.9500 . ?
C03V C03W 1.386(6) . ?
C03Y C04A 1.325(9) . ?
C03Y C04H 1.513(9) . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C043 C04B 1.402(10) . ?
C044 H044 0.9500 . ?
C044 C04P 1.407(9) . ?
C046 H046 0.9500 . ?
C047 H047 0.9500 . ?
C048 C33 1.532(8) . ?
C04A H04A 0.9500 . ?
C04A C04Q 1.384(9) . ?
C04B H04B 0.9500 . ?
C04D C04Y 1.438(8) . ?
C04D C23 1.365(9) . ?
C04F H04C 0.9800 . ?
C04F H04D 0.9800 . ?
C04F H04E 0.9800 . ?
C04H O04T 1.217(8) . ?
C04J C04S 1.494(9) . ?
C04J C050 1.412(8) . ?
C04P H04P 0.9500 . ?
C04Q H04Q 0.9500 . ?
C04Y H04Y 0.9500 . ?
C050 H050 0.9500 . ?
C050 C23 1.399(8) . ?
C055 H05A 0.9800 . ?
C055 H05B 0.9800 . ?
C055 H05C 0.9800 . ?
C23 H23 0.9500 . ?
O3 N57 1.228(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O2 N51 1.19(2) . ?
O2 N7 1.247(16) . ?
O2 N29 1.359(18) . ?
N57 O1 1.279(10) . ?
N57 O13 1.180(8) . ?
C29 H29 0.9500 . ?
C29 C31 1.476(9) . ?
C29 C22 1.304(10) . ?
C31 H31 0.9500 . ?
C31 C33 1.359(9) . ?
C33 C27 1.365(10) . ?
C35 H35 0.9500 . ?
C35 C22 1.424(12) . ?
C35 C27 1.398(10) . ?
C27 H27 0.9500 . ?
S21 O25 1.506(6) . ?
S21 C41 1.752(9) . ?
S21 C39 1.727(11) . ?
S37 C65 1.985(11) . ?
S37 O51 1.546(8) . ?
S37 C56 1.832(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N7 O10 1.257(10) . ?
N7 O5 1.254(8) . ?
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
Pd01 N00A C00P C023 -179.4(4) . . . . ?
Pd01 N00A C022 C02U 179.5(5) . . . . ?
Pd01 N00C C010 C00X -167.5(4) . . . . ?
Pd01 N00C C01H C01J 169.9(5) . . . . ?
Pd01 N00L C01T C03B 170.9(5) . . . . ?
Pd01 N00L C03A C044 -172.9(5) . . . . ?
Pd01 N00W C01D C034 170.1(5) . . . . ?
Pd01 N00W C041 C02O -171.9(5) . . . . ?
Pd02 N00G C01V C01O -171.2(5) . . . . ?
Pd02 N00G C01Y C032 168.3(5) . . . . ?
Pd02 N00K C02M C01M 178.8(4) . . . . ?
Pd02 N00K C033 C030 -179.8(5) . . . . ?
Pd02 N00T C028 C01E -179.4(4) . . . . ?
Pd02 N00T C036 C042 -178.7(6) . . . . ?
Pd02 N01K C01R C01I -179.8(4) . . . . ?
Pd02 N01K C047 C02A -179.7(6) . . . . ?
O009 C012 C018 C01S -171.7(5) . . . . ?
O009 C012 C02W C014 170.2(6) . . . . ?
O009 C02E C03C C039 172.4(5) . . . . ?
N00A C00P C023 C01U -176.8(5) . . . . ?
N00A C00P C023 C038 2.1(8) . . . . ?
N00A C022 C02U C038 -2.4(10) . . . . ?
O00B C00U C01X C014 162.4(6) . . . . ?
O00B C00U C01X C01S -18.5(9) . . . . ?
N00C C01H C01J C01P -1.5(10) . . . . ?
N00D N00N C03H C03B -179.7(6) . . . . ?
N00D C00U C01X C014 -14.8(9) . . . . ?
N00D C00U C01X C01S 164.3(5) . . . . ?
O00E C00S C01F C01N 158.8(7) . . . . ?
O00E C00S C01F C03D -18.7(10) . . . . ?
N00F N00H C048 O00Z -3.1(10) . . . . ?
N00F N00H C048 C33 -175.5(6) . . . . ?
N00G C01Y C032 C02F -0.1(9) . . . . ?
N00G C01Y C032 C02Z 178.8(6) . . . . ?
N00H N00F C02C C01I -178.6(5) . . . . ?
N00H C048 C33 C31 -54.9(9) . . . . ?
N00H C048 C33 C27 130.9(8) . . . . ?
N00I N1 C029 C01M 179.5(5) . . . . ?
N00J N00O C01U C023 178.3(4) . . . . ?
N00J C00S C01F C01N -23.8(9) . . . . ?
N00J C00S C01F C03D 158.8(7) . . . . ?
N00L C01T C03B C03H 180.0(6) . . . . ?
N00L C01T C03B C04P 3.5(10) . . . . ?
N00L C03A C044 C04P -0.1(11) . . . . ?
O00M C02Y C03P C02X -156.4(8) . . . . ?
O00M C02Y C03P C046 26.4(11) . . . . ?
N00N N00D C00U O00B 1.4(8) . . . . ?
N00N N00D C00U C01X 178.7(5) . . . . ?
N00O N00J C00S O00E -9.3(9) . . . . ?
N00O N00J C00S C01F 173.4(5) . . . . ?
N00O C01U C023 C00P 175.7(5) . . . . ?
N00O C01U C023 C038 -3.1(8) . . . . ?
C00P N00A C022 C02U 4.2(9) . . . . ?
C00P C023 C038 C02U -0.2(9) . . . . ?
N1 N00I C03S O01G 11.8(10) . . . . ?
N1 N00I C03S C03R -174.1(6) . . . . ?
C00S N00J N00O C01U -178.4(5) . . . . ?
C00S C01F C01N C03I -176.3(7) . . . . ?
C00S C01F C03D C03V 178.5(7) . . . . ?
N00T C036 C042 C01L -3.8(12) . . . . ?
C00U N00D N00N C03H 178.4(6) . . . . ?
N00W C01D C034 C03O -179.0(6) . . . . ?
N00W C01D C034 C040 3.9(10) . . . . ?
N00Y N01A C045 O016 4.8(10) . . . . ?
N00Y N01A C045 C02L -172.1(5) . . . . ?
O00Z C048 C33 C31 132.4(8) . . . . ?
O00Z C048 C33 C27 -41.8(11) . . . . ?
C010 N00C C01H C01J -0.5(9) . . . . ?
C010 C00X C01P C01J 2.2(10) . . . . ?
C010 C00X C020 N01W -157.4(6) . . . . ?
C011 C01Q C02E O009 -170.0(5) . . . . ?
C011 C01Q C02E C03C 4.8(10) . . . . ?
C011 C03R C03S N00I 144.0(6) . . . . ?
C011 C03R C03S O01G -41.7(10) . . . . ?
C012 O009 C02E C01Q -136.7(6) . . . . ?
C012 O009 C02E C03C 48.3(8) . . . . ?
C012 C018 C01S C01X 2.1(9) . . . . ?
O015 C035 C04Q C04A -176.2(7) . . . . ?
C018 C012 C02W C014 -1.7(10) . . . . ?
C018 C01S C01X C00U 177.6(5) . . . . ?
C018 C01S C01X C014 -3.3(9) . . . . ?
N01A N00Y C03L C01E 179.2(5) . . . . ?
O01B C04D C04Y C03N -178.4(6) . . . . ?
O01B C04D C23 C050 177.1(9) . . . . ?
O01C C02P C03E C046 169.9(7) . . . . ?
O01C C02P C03M C02X -172.8(7) . . . . ?
O01C C03G C04B C043 -176.8(7) . . . . ?
C01D N00W C041 C02O 1.9(9) . . . . ?
C01D C034 C03O N02R 162.5(7) . . . . ?
C01D C034 C040 C02O -2.2(11) . . . . ?
C01E C01L C042 C036 0.3(11) . . . . ?
C01F C01N C03I C03W -3.1(11) . . . . ?
C01F C03D C03V C03W -0.9(12) . . . . ?
C01H N00C C010 C00X 3.4(8) . . . . ?
C01H C01J C01P C00X 0.6(10) . . . . ?
C01L C01E C028 N00T -0.1(9) . . . . ?
C01L C01E C03L N00Y 6.8(10) . . . . ?
C01M C021 C030 C033 -5.0(10) . . . . ?
C01N C01F C03D C03V 0.8(11) . . . . ?
C01N C03I C03W O01B -175.3(7) . . . . ?
C01N C03I C03W C03V 3.0(12) . . . . ?
C01O C02F C032 C01Y 2.6(10) . . . . ?
C01O C02F C032 C02Z -176.2(7) . . . . ?
C01P C00X C010 N00C -4.2(9) . . . . ?
C01P C00X C020 N01W 23.4(10) . . . . ?
C01Q C011 C03R C039 -1.4(10) . . . . ?
C01Q C011 C03R C03S 179.1(6) . . . . ?
C01Q C02E C03C C039 -2.3(10) . . . . ?
C01R C01I C02C N00F 170.8(5) . . . . ?
C01R C01I C02S C02A 1.7(10) . . . . ?
C01R N01K C047 C02A 4.9(11) . . . . ?
C01T N00L C03A C044 -1.2(9) . . . . ?
C01T C03B C03H N00N -175.3(6) . . . . ?
C01T C03B C04P C044 -4.9(11) . . . . ?
C01U C023 C038 C02U 178.6(5) . . . . ?
C01V N00G C01Y C032 0.1(8) . . . . ?
C01V C01O C02F C032 -5.7(12) . . . . ?
N01W N027 C02Y O00M -3.1(10) . . . . ?
N01W N027 C02Y C03P 177.4(6) . . . . ?
C01X C014 C02W C012 0.4(10) . . . . ?
C01Y N00G C01V C01O -2.8(9) . . . . ?
C020 C00X C010 N00C 176.5(5) . . . . ?
C020 C00X C01P C01J -178.6(6) . . . . ?
C020 N01W N027 C02Y -167.5(6) . . . . ?
C021 C01M C029 N1 -8.0(10) . . . . ?
C021 C01M C02M N00K -3.4(9) . . . . ?
C021 C030 C033 N00K 5.5(10) . . . . ?
C022 N00A C00P C023 -3.9(8) . . . . ?
C022 C02U C038 C023 0.4(10) . . . . ?
N026 N02R C03O C034 175.5(7) . . . . ?
N027 N01W C020 C00X 178.2(5) . . . . ?
N027 C02Y C03P C02X 23.1(11) . . . . ?
N027 C02Y C03P C046 -154.1(7) . . . . ?
C028 N00T C036 C042 5.1(10) . . . . ?
C028 C01E C01L C042 1.6(8) . . . . ?
C028 C01E C03L N00Y -174.7(6) . . . . ?
C029 C01M C021 C030 176.0(6) . . . . ?
C029 C01M C02M N00K -176.4(5) . . . . ?
C02C N00F N00H C048 179.1(6) . . . . ?
C02C C01I C01R N01K -176.5(5) . . . . ?
C02C C01I C02S C02A 178.7(7) . . . . ?
C02E O009 C012 C018 -153.1(6) . . . . ?
C02E O009 C012 C02W 35.0(9) . . . . ?
C02F C01O C01V N00G 5.9(12) . . . . ?
C02G C031 C03Y C04A -2.4(13) . . . . ?
C02G C031 C03Y C04H 177.2(7) . . . . ?
C02G C035 C04Q C04A 10.9(11) . . . . ?
N02H N02J C02Z C032 176.5(6) . . . . ?
C02I C02L C043 C04B -7.2(12) . . . . ?
C02I C02L C045 O016 5.5(10) . . . . ?
C02I C02L C045 N01A -177.3(6) . . . . ?
C02I C02Q C03G O01C 175.3(6) . . . . ?
C02I C02Q C03G C04B -5.7(12) . . . . ?
N02J N02H C04S O025 -5.9(12) . . . . ?
N02J N02H C04S C04J -179.6(6) . . . . ?
N02J C02Z C032 C01Y 149.5(6) . . . . ?
N02J C02Z C032 C02F -31.7(10) . . . . ?
C02L C02I C02Q C03G 0.4(11) . . . . ?
C02L C043 C04B C03G 2.6(12) . . . . ?
C02M N00K C033 C030 -5.0(8) . . . . ?
C02M C01M C021 C030 3.9(9) . . . . ?
C02M C01M C029 N1 164.1(6) . . . . ?
C02P O01C C03G C02Q 162.4(7) . . . . ?
C02P O01C C03G C04B -16.6(10) . . . . ?
C02P C03E C046 C03P 3.1(11) . . . . ?
C02Q C02I C02L C043 5.6(11) . . . . ?
C02Q C02I C02L C045 -175.2(7) . . . . ?
C02Q C03G C04B C043 4.3(12) . . . . ?
N02R N026 C04H C03Y 178.7(7) . . . . ?
N02R N026 C04H O04T -11.9(13) . . . . ?
C02S C01I C01R N01K 0.8(9) . . . . ?
C02S C01I C02C N00F -6.3(9) . . . . ?
C02S C02A C047 N01K -2.1(12) . . . . ?
C02W C012 C018 C01S 0.5(9) . . . . ?
C02W C014 C01X C00U -178.9(6) . . . . ?
C02W C014 C01X C01S 2.1(10) . . . . ?
C02X C03P C046 C03E 4.6(11) . . . . ?
C02Y C03P C046 C03E -178.0(6) . . . . ?
C031 C02G C035 O015 179.5(8) . . . . ?
C031 C02G C035 C04Q -7.1(12) . . . . ?
C031 C03Y C04A C04Q 7.0(13) . . . . ?
C031 C03Y C04H N026 -160.4(8) . . . . ?
C031 C03Y C04H O04T 30.7(13) . . . . ?
C033 N00K C02M C01M 3.9(8) . . . . ?
C035 O015 C22 C29 50.6(13) . . . . ?
C035 O015 C22 C35 -121.3(8) . . . . ?
C035 C02G C031 C03Y 2.7(12) . . . . ?
C036 N00T C028 C01E -3.1(9) . . . . ?
C039 C03R C03S N00I -35.5(10) . . . . ?
C039 C03R C03S O01G 138.8(7) . . . . ?
C03A N00L C01T C03B -0.5(9) . . . . ?
C03A C044 C04P C03B 3.3(12) . . . . ?
C03C C039 C03R C011 4.0(10) . . . . ?
C03C C039 C03R C03S -176.5(6) . . . . ?
C03D C01F C01N C03I 1.3(11) . . . . ?
C03D C03V C03W O01B 177.4(7) . . . . ?
C03D C03V C03W C03I -1.1(12) . . . . ?
C03E C02P C03M C02X 5.1(12) . . . . ?
C03G O01C C02P C03E 122.2(7) . . . . ?
C03G O01C C02P C03M -59.8(10) . . . . ?
C03H C03B C04P C044 178.8(7) . . . . ?
C03L N00Y N01A C045 176.9(6) . . . . ?
C03L C01E C01L C042 -179.9(6) . . . . ?
C03L C01E C028 N00T -178.7(6) . . . . ?
C03M C02P C03E C046 -8.1(12) . . . . ?
C03M C02X C03P C02Y 174.8(7) . . . . ?
C03M C02X C03P C046 -8.0(13) . . . . ?
C03N C04J C04S O025 -32.4(12) . . . . ?
C03N C04J C04S N02H 141.7(8) . . . . ?
C03N C04J C050 C23 0.5(14) . . . . ?
C03O C034 C040 C02O -179.3(8) . . . . ?
C03P C02X C03M C02P 3.1(12) . . . . ?
C03R C011 C01Q C02E -2.9(9) . . . . ?
C03R C039 C03C C02E -2.2(10) . . . . ?
C03S N00I N1 C029 171.1(6) . . . . ?
C03W O01B C04D C04Y -66.2(10) . . . . ?
C03W O01B C04D C23 114.7(10) . . . . ?
C03Y C04A C04Q C035 -11.4(12) . . . . ?
C040 C02O C041 N00W -0.2(11) . . . . ?
C040 C034 C03O N02R -20.6(12) . . . . ?
C041 N00W C01D C034 -3.9(9) . . . . ?
C041 C02O C040 C034 0.4(12) . . . . ?
C043 C02L C045 O016 -175.4(7) . . . . ?
C043 C02L C045 N01A 1.8(10) . . . . ?
C045 C02L C043 C04B 173.8(7) . . . . ?
C047 N01K C01R C01I -4.2(9) . . . . ?
C047 C02A C02S C01I -1.1(12) . . . . ?
C048 C33 C27 C35 179.3(8) . . . . ?
C04A C03Y C04H N026 19.1(14) . . . . ?
C04A C03Y C04H O04T -149.8(10) . . . . ?
C04D O01B C03W C03I 6.2(12) . . . . ?
C04D O01B C03W C03V -172.2(7) . . . . ?
C04H N026 N02R C03O -176.7(8) . . . . ?
C04H C03Y C04A C04Q -172.5(8) . . . . ?
C04J C03N C04Y C04D 1.5(10) . . . . ?
C04J C050 C23 C04D 1.3(16) . . . . ?
C04P C03B C03H N00N 1.0(11) . . . . ?
C04S N02H N02J C02Z 160.3(7) . . . . ?
C04S C04J C050 C23 -179.5(9) . . . . ?
C04Y C03N C04J C04S 178.0(7) . . . . ?
C04Y C03N C04J C050 -2.0(12) . . . . ?
C04Y C04D C23 C050 -1.9(16) . . . . ?
C050 C04J C04S O025 147.6(9) . . . . ?
C050 C04J C04S N02H -38.2(11) . . . . ?
C23 C04D C04Y C03N 0.5(12) . . . . ?
C29 C31 C33 C048 -174.3(6) . . . . ?
C29 C31 C33 C27 -0.7(12) . . . . ?
C31 C29 C22 O015 177.2(7) . . . . ?
C31 C29 C22 C35 -11.5(12) . . . . ?
C31 C33 C27 C35 5.5(14) . . . . ?
C22 O015 C035 C02G -170.5(8) . . . . ?
C22 O015 C035 C04Q 16.7(13) . . . . ?
C22 C29 C31 C33 3.6(10) . . . . ?
C22 C35 C27 C33 -12.8(14) . . . . ?
C27 C35 C22 O015 -171.4(8) . . . . ?
C27 C35 C22 C29 16.7(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.513(17)
2 0.487(17)
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 -0.694 -0.459 -0.844 3376.9 749.3 ?
2 0.349 0.731 0.467 19.3 13.1 ?
3 0.651 0.231 0.533 19.3 13.1 ?
