#------------------------------------------------------------------------------
#$Date: 2020-09-01 02:15:14 +0300 (Tue, 01 Sep 2020) $
#$Revision: 255766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038725.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_4038725
loop_
_publ_author_name
'Yang, Xu-Wen'
'Li, Dong-Hui'
'Song, A-Xiang'
'Liu, Feng-Shou'
_publ_section_title
;
 "Bulky-Yet-Flexible" α-Diimine Palladium-Catalyzed Reductive
 Heck Cross-Coupling: Highly Anti-Markovnikov-Selective Hydroarylation of
 Alkene in Air.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01509
_journal_year                    2020
_chemical_formula_moiety         'C52 H38 Cl2 F2 N2 Pd, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C52.75 H39.5 Cl3.5 F2 N2 Pd'
_chemical_formula_weight         969.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.9995(4)
_cell_length_b                   26.2060(8)
_cell_length_c                   35.3740(9)
_cell_measurement_reflns_used    16109
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5600
_cell_measurement_theta_min      2.1500
_cell_volume                     17483.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -63.00  40.00   1.00    9.00    --   11.74 -19.00  30.00  103
  2  ω    -10.00  22.00   1.00    9.00    --  -11.59 -99.00   0.00   32
  3  ω    -17.00  28.00   1.00    9.00    --  -11.59 -99.00-120.00   45
  4  ω     64.00  89.00   1.00    9.00    --   11.74-178.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076865000
_diffrn_orient_matrix_UB_12      0.0237668000
_diffrn_orient_matrix_UB_13      -0.0091857000
_diffrn_orient_matrix_UB_21      -0.0066769000
_diffrn_orient_matrix_UB_22      0.0108443000
_diffrn_orient_matrix_UB_23      0.0175879000
_diffrn_orient_matrix_UB_31      0.0361947000
_diffrn_orient_matrix_UB_32      0.0070580000
_diffrn_orient_matrix_UB_33      0.0038391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2214
_refine_ls_number_reflns         30761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+20.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20317
_reflns_number_total             30761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01509_si_001.cif
_cod_data_source_block           pdcl2
_cod_original_formula_sum        'C52.75 H39.50 Cl3.50 F2 N2 Pd'
_cod_database_code               4038725
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01E(H01E), C01T(H01T), C02D(H02D), C02Q(H02Q), C02U(H02U), C03I(H03I),
 C041(H041), C049(H049)
2.b Secondary CH2 refined with riding coordinates:
 C05I(H3AA,H), C06I(H06V,H06W), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01B(H01B), C01C(H01C), C01H(H01H), C01K(H01K), C01P(H01P),
 C01S(H01S), C01U(H01U), C01Z(H01Z), C025(H025), C026(H026), C029(H029),
 C02G(H02G), C02J(H02J), C02M(H02M), C02N(H02N), C02S(H02S), C02T(H02T),
 C02W(H02W), C02Z(H02Z), C030(H030), C031(H031), C036(H036), C038(H038),
 C039(H039), C03A(H03A), C03D(H03X), C03E(H03Y), C03F(H03), C03G(H03H),
 C03J(H03J), C03L(H03L), C03O(H03O), C03P(H03P), C03R(H03R), C03S(H03S),
 C03T(H03T), C03V(H03V), C03Y(H0AA), C03Z(H03Z), C040(H040), C042(H042),
 C043(H043), C045(H045), C047(H047), C048(H048), C04C(H04D), C04F(H04F),
 C04G(H04G), C04H(H04H), C04I(H04I), C04K(H04K), C04M(H04M), C04O(H04O),
 C04Q(H04Q), C04T(H04T), C04U(H04U), C04V(H04V), C04X(H04X), C04Y(H04Y),
 C04Z(H04Z), C050(H050), C051(H051), C052(H052), C053(H053), C054(H054),
 C056(H056), C057(H057), C058(H058), C059(H059), C05A(H05D), C05B(H05H),
 C05C(H05I), C05D(H05J), C05E(H05E), C05F(H05F), C05G(H05G), C05H(H05L),
 C05J(H05M), C05K(H05K), C05N(H05N), C05O(H05O), C05P(H05), C05Q(H1AA),
 C05R(H05R), C05S(H05S), C05T(H05T), C05U(H05U), C05V(H05V), C05W(H05W),
 C05X(H05X), C05Y(H2AA), C05Z(H05Z), C060(H060), C061(H061), C063(H063),
 C064(H064), C065(H065), C066(H066), C067(H067), C068(H068), C069(H069),
 C06A(H06E), C06B(H06I), C06C(H06F), C06D(H06D), C06E(H06T), C06F(H06U),
 C06G(H06G), C06H(H06H), C06J(H06J), C06K(H06K), C06L(H06L), C06M(H06M),
 C06N(H06N), C06O(H06O), C06P(H06P), C06Q(H06Q), C06R(H06R), C06S(H06S)
2.d Idealised Me refined as rotating group:
 C03B(H03Q,H03U,H03W), C03M(H03B,H03C,H03D), C03N(H03K,H03M,H03N), C03X(H03E,
 H03F,H03G), C04J(H04A,H04B,H04C), C05L(H05A,H05B,H05C), C05M(H05P,H05Q,H05Y),
 C062(H06A,H06B,H06C)
;
_olex2_date_sample_data_collection 2019-06-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 1.17667(2) 0.90623(2) 0.61430(2) 0.01384(10) Uani 1 1 d . . . . .
Pd02 Pd 0.67084(2) 0.52000(2) 0.60023(2) 0.01388(10) Uani 1 1 d . . . . .
Pd03 Pd 0.05691(2) 0.64632(2) 0.82415(2) 0.01417(10) Uani 1 1 d . . . . .
Pd04 Pd 0.56084(2) 0.78246(2) 0.82955(2) 0.01413(10) Uani 1 1 d . . . . .
Cl05 Cl 0.55373(6) 0.51114(5) 0.57934(3) 0.0201(3) Uani 1 1 d . . . . .
Cl06 Cl 0.45689(6) 0.73908(6) 0.81759(3) 0.0215(3) Uani 1 1 d . . . . .
Cl07 Cl 0.70118(6) 0.45882(5) 0.55945(3) 0.0205(3) Uani 1 1 d . . . . .
Cl08 Cl 0.08815(6) 0.67669(6) 0.76827(3) 0.0217(3) Uani 1 1 d . . . . .
Cl09 Cl 1.05956(6) 0.91744(6) 0.59459(4) 0.0217(3) Uani 1 1 d . . . . .
Cl0A Cl 1.20750(6) 0.97279(5) 0.57831(3) 0.0207(3) Uani 1 1 d . . . . .
Cl0B Cl 0.59762(6) 0.75507(6) 0.77418(3) 0.0213(3) Uani 1 1 d . . . . .
Cl0C Cl -0.04530(6) 0.69180(6) 0.81779(4) 0.0244(3) Uani 1 1 d . . . . .
Cl0D Cl -0.30792(7) 0.59109(6) 0.96121(4) 0.0326(4) Uani 1 1 d . . . . .
Cl0E Cl 1.61512(7) 0.85979(6) 0.56720(4) 0.0319(4) Uani 1 1 d . . . . .
Cl0F Cl -0.38481(8) 0.50406(7) 0.98763(4) 0.0395(4) Uani 1 1 d . . . . .
Cl0G Cl 1.76256(7) 0.83519(7) 0.55887(5) 0.0452(4) Uani 1 1 d . . . . .
Cl0H Cl 1.11088(9) 0.55601(9) 0.52671(6) 0.0691(6) Uani 1 1 d . . . . .
F00I F 0.38058(13) 0.58167(12) 0.75854(8) 0.0233(7) Uani 1 1 d . . . . .
F00J F 0.40138(13) 0.63027(13) 0.69018(8) 0.0263(8) Uani 1 1 d . . . . .
F00K F 0.88826(13) 0.84420(13) 0.77055(8) 0.0295(8) Uani 1 1 d . . . . .
F00L F 1.52299(13) 0.95420(12) 0.57763(8) 0.0235(7) Uani 1 1 d . . . . .
F00M F 0.90780(13) 0.78881(13) 0.69989(8) 0.0277(8) Uani 1 1 d . . . . .
F00N F 1.01447(13) 0.47155(13) 0.56056(8) 0.0298(8) Uani 1 1 d . . . . .
F00O F 0.28916(13) 0.77263(14) 0.94238(9) 0.0343(9) Uani 1 1 d . . . . .
N00P N 0.53406(18) 0.81347(17) 0.87881(11) 0.0157(10) Uani 1 1 d . . . . .
N00Q N 0.65202(18) 0.82266(17) 0.84558(11) 0.0139(9) Uani 1 1 d . . . . .
N00R N 0.65438(18) 0.57093(17) 0.64207(11) 0.0161(10) Uani 1 1 d . . . . .
N00S N 1.27912(18) 0.88506(17) 0.62980(11) 0.0131(9) Uani 1 1 d . . . . .
N00T N 0.03468(18) 0.61314(17) 0.87327(11) 0.0145(10) Uani 1 1 d . . . . .
N00U N 1.16024(18) 0.84965(17) 0.65228(10) 0.0131(9) Uani 1 1 d . . . . .
F00V F -0.18814(17) 0.65902(15) 0.95358(11) 0.0562(12) Uani 1 1 d . . . . .
N00W N 0.14658(17) 0.60290(17) 0.83564(11) 0.0127(9) Uani 1 1 d . . . . .
N00X N 0.77382(18) 0.53952(17) 0.61732(10) 0.0131(9) Uani 1 1 d . . . . .
C00Y C 0.5812(2) 0.8445(2) 0.89445(13) 0.0155(12) Uani 1 1 d . . . . .
C00Z C 0.4697(2) 0.8044(2) 0.89541(13) 0.0142(11) Uani 1 1 d . . . . .
C010 C 0.6493(2) 0.8480(2) 0.87653(13) 0.0145(11) Uani 1 1 d . . . . .
C011 C 0.1456(2) 0.5757(2) 0.86545(13) 0.0150(12) Uani 1 1 d . . . . .
C012 C 0.5876(2) 0.5856(2) 0.65491(13) 0.0151(12) Uani 1 1 d . . . . .
C013 C 0.0809(2) 0.5795(2) 0.88595(13) 0.0141(11) Uani 1 1 d . . . . .
C014 C 1.3650(2) 0.9365(2) 0.70419(13) 0.0167(12) Uani 1 1 d . . . . .
C015 C -0.0246(2) 0.6240(2) 0.89430(13) 0.0157(12) Uani 1 1 d . . . . .
C016 C 0.7328(2) 0.6239(2) 0.69058(13) 0.0172(12) Uani 1 1 d . . . . .
C017 C -0.0849(2) 0.5935(2) 0.88874(14) 0.0199(12) Uani 1 1 d . . . . .
C018 C 0.7127(2) 0.5894(2) 0.65889(13) 0.0140(11) Uani 1 1 d . . . . .
C019 C 0.5055(2) 0.6677(2) 0.92820(14) 0.0204(13) Uani 1 1 d . . . . .
C01A C 0.4878(2) 0.6417(2) 0.64920(13) 0.0166(12) Uani 1 1 d . . . . .
H01A H 0.462156 0.669118 0.638054 0.020 Uiso 1 1 calc R . . . .
C01B C 0.9921(2) 0.7802(2) 0.65698(13) 0.0184(12) Uani 1 1 d . . . . .
H01B H 0.964851 0.754438 0.644440 0.022 Uiso 1 1 calc R . . . .
C01C C 1.4263(2) 0.8983(2) 0.57119(13) 0.0163(12) Uani 1 1 d . . . . .
H01C H 1.443468 0.883386 0.550273 0.020 Uiso 1 1 calc R . . . .
C01D C 0.8566(2) 0.5454(2) 0.56984(13) 0.0156(12) Uani 1 1 d . . . . .
C01E C 1.3487(2) 0.9691(2) 0.66884(13) 0.0164(12) Uani 1 1 d . . . . .
H01E H 1.296952 0.968390 0.662871 0.020 Uiso 1 1 calc R . . . .
C01F C 0.5508(2) 0.6265(2) 0.63639(13) 0.0151(12) Uani 1 1 d . . . . .
C01G C 1.3435(2) 0.8146(2) 0.66871(13) 0.0149(11) Uani 1 1 d . . . . .
C01H C 0.5748(2) 0.7744(2) 0.97795(14) 0.0184(12) Uani 1 1 d . . . . .
H01H H 0.528361 0.780511 0.982479 0.022 Uiso 1 1 calc R . . . .
C01I C 0.5882(2) 0.7431(2) 0.94790(13) 0.0163(12) Uani 1 1 d . . . . .
C01J C 0.7795(2) 0.5749(2) 0.64265(13) 0.0148(12) Uani 1 1 d . . . . .
C01K C 0.7044(2) 0.6854(2) 0.59840(14) 0.0194(12) Uani 1 1 d . . . . .
H01K H 0.706628 0.662907 0.578224 0.023 Uiso 1 1 calc R . . . .
C01M C 0.1579(2) 0.5210(2) 0.91631(13) 0.0145(11) Uani 1 1 d . . . . .
C01N C 0.8369(2) 0.6057(2) 0.66157(13) 0.0154(12) Uani 1 1 d . . . . .
C01O C 0.5622(2) 0.5584(2) 0.68411(13) 0.0158(12) Uani 1 1 d . . . . .
C01P C 0.9174(2) 0.5278(2) 0.55600(14) 0.0187(12) Uani 1 1 d . . . . .
H01P H 0.933229 0.542972 0.534833 0.022 Uiso 1 1 calc R . . . .
C01Q C 0.4143(2) 0.8393(2) 0.89082(13) 0.0176(12) Uani 1 1 d . . . . .
C01R C 1.3776(2) 0.9449(2) 0.63442(13) 0.0144(11) Uani 1 1 d . . . . .
C01S C 1.4140(2) 0.8096(2) 0.66469(14) 0.0191(12) Uani 1 1 d . . . . .
H01S H 1.434436 0.829021 0.646895 0.023 Uiso 1 1 calc R . . . .
C01T C 0.5804(2) 0.6526(2) 0.60280(13) 0.0149(11) Uani 1 1 d . . . . .
H01T H 0.599637 0.625322 0.588080 0.018 Uiso 1 1 calc R . . . .
C01U C 0.3271(2) 0.6212(2) 0.80688(14) 0.0157(12) Uani 1 1 d . . . . .
H01U H 0.369165 0.638571 0.814439 0.019 Uiso 1 1 calc R . . . .
C01V C 0.4655(2) 0.7581(2) 0.91479(13) 0.0163(12) Uani 1 1 d . . . . .
C01W C 0.1228(2) 0.5237(2) 0.72874(14) 0.0202(13) Uani 1 1 d . . . . .
C01X C 0.6576(2) 0.8997(2) 0.92915(13) 0.0186(12) Uani 1 1 d . . . . .
C01Y C 0.6432(2) 0.9382(2) 0.81247(13) 0.0166(12) Uani 1 1 d . . . . .
C01Z C 0.2922(2) 0.4871(2) 0.91076(14) 0.0217(13) Uani 1 1 d . . . . .
H01Z H 0.338618 0.476470 0.909674 0.026 Uiso 1 1 calc R . . . .
C020 C 0.1943(2) 0.5397(2) 0.88658(13) 0.0153(11) Uani 1 1 d . . . . .
C021 C 1.3419(2) 0.9045(2) 0.61557(13) 0.0141(11) Uani 1 1 d . . . . .
C022 C 1.2849(2) 0.8468(2) 0.65216(13) 0.0142(11) Uani 1 1 d . . . . .
C023 C 1.2188(2) 0.8298(2) 0.66776(13) 0.0177(12) Uani 1 1 d . . . . .
C024 C 1.3636(2) 0.8810(2) 0.58362(13) 0.0137(11) Uani 1 1 d . . . . .
C025 C 0.4031(2) 0.7476(2) 0.93052(13) 0.0189(12) Uani 1 1 d . . . . .
H025 H 0.397882 0.717239 0.943538 0.023 Uiso 1 1 calc R . . . .
C026 C 0.6208(2) 0.9580(2) 0.73085(14) 0.0189(12) Uani 1 1 d . . . . .
H026 H 0.620961 0.984196 0.748586 0.023 Uiso 1 1 calc R . . . .
C027 C 0.7135(2) 0.8271(2) 0.82539(13) 0.0164(12) Uani 1 1 d . . . . .
C028 C 0.8359(2) 0.5208(2) 0.60167(13) 0.0138(11) Uani 1 1 d . . . . .
C029 C 0.4734(2) 0.6380(2) 0.89793(15) 0.0216(13) Uani 1 1 d . . . . .
H029 H 0.470582 0.650412 0.873165 0.026 Uiso 1 1 calc R . . . .
C02A C 1.2401(2) 0.7921(2) 0.69733(14) 0.0180(12) Uani 1 1 d . . . . .
C02B C 0.2023(2) 0.5678(2) 0.78279(13) 0.0167(12) Uani 1 1 d . . . . .
C02C C 1.3682(2) 1.0249(2) 0.67368(13) 0.0166(12) Uani 1 1 d . . . . .
C02D C 0.5279(2) 0.7213(2) 0.91979(13) 0.0163(12) Uani 1 1 d . . . . .
H02D H 0.546138 0.719831 0.895061 0.020 Uiso 1 1 calc R . . . .
C02E C 0.8557(2) 0.4814(2) 0.68883(14) 0.0218(13) Uani 1 1 d . . . . .
C02F C 1.0942(2) 0.8339(2) 0.66482(14) 0.0170(12) Uani 1 1 d . . . . .
C02G C 1.3106(2) 0.9240(2) 0.72605(14) 0.0184(12) Uani 1 1 d . . . . .
H02G H 1.265980 0.938513 0.719949 0.022 Uiso 1 1 calc R . . . .
C02H C 0.2679(2) 0.6284(2) 0.82628(13) 0.0148(12) Uani 1 1 d . . . . .
C02I C 0.1863(2) 0.4845(2) 0.94246(13) 0.0187(12) Uani 1 1 d . . . . .
C02J C 0.1129(2) 0.4741(2) 0.71577(14) 0.0220(13) Uani 1 1 d . . . . .
H02J H 0.113708 0.447304 0.733084 0.026 Uiso 1 1 calc R . . . .
C02K C 1.0554(2) 0.7955(2) 0.64436(13) 0.0159(12) Uani 1 1 d . . . . .
C02L C 0.8294(2) 0.8375(2) 0.78848(14) 0.0191(12) Uani 1 1 d . . . . .
C02M C 0.8313(2) 0.8015(2) 0.81692(14) 0.0196(12) Uani 1 1 d . . . . .
H02M H 0.871426 0.781510 0.823216 0.024 Uiso 1 1 calc R . . . .
C02N C 0.3532(2) 0.8282(2) 0.90708(14) 0.0222(13) Uani 1 1 d . . . . .
H02N H 0.315336 0.850981 0.904992 0.027 Uiso 1 1 calc R . . . .
C02O C 0.6326(2) 0.9081(2) 0.74281(14) 0.0187(12) Uani 1 1 d . . . . .
C02P C 0.3222(2) 0.5884(2) 0.77672(14) 0.0174(12) Uani 1 1 d . . . . .
C02Q C 0.6443(2) 0.8934(2) 0.78502(13) 0.0180(12) Uani 1 1 d . . . . .
H02Q H 0.604266 0.871499 0.789409 0.022 Uiso 1 1 calc R . . . .
C02R C 0.3498(2) 0.7831(2) 0.92629(14) 0.0246(14) Uani 1 1 d . . . . .
C02S C 0.6989(2) 0.6463(2) 0.71888(14) 0.0229(13) Uani 1 1 d . . . . .
H02S H 0.650981 0.640393 0.720193 0.027 Uiso 1 1 calc R . . . .
C02T C 0.2559(2) 0.4680(2) 0.93898(14) 0.0204(13) Uani 1 1 d . . . . .
H02T H 0.277498 0.443919 0.955932 0.024 Uiso 1 1 calc R . . . .
C02U C 0.8414(2) 0.4516(2) 0.65193(14) 0.0210(13) Uani 1 1 d . . . . .
H02U H 0.789746 0.451758 0.645511 0.025 Uiso 1 1 calc R . . . .
C02V C 0.6843(3) 0.9349(2) 0.95679(14) 0.0229(13) Uani 1 1 d . . . . .
C02W C 0.5112(3) 0.6476(2) 0.96482(15) 0.0227(13) Uani 1 1 d . . . . .
H02W H 0.533048 0.666270 0.985305 0.027 Uiso 1 1 calc R . . . .
C02X C 0.6968(2) 0.8821(2) 0.90006(14) 0.0205(13) Uani 1 1 d . . . . .
C02Y C 0.5882(2) 0.8796(2) 0.92668(13) 0.0161(12) Uani 1 1 d . . . . .
C02Z C 0.5835(2) 0.9463(2) 0.83096(14) 0.0220(13) Uani 1 1 d . . . . .
H02Z H 0.543808 0.925670 0.825270 0.026 Uiso 1 1 calc R . . . .
C030 C 0.9315(2) 0.4621(2) 0.60416(14) 0.0222(13) Uani 1 1 d . . . . .
H030 H 0.956828 0.434069 0.614655 0.027 Uiso 1 1 calc R . . . .
C031 C 1.4399(2) 0.9619(2) 0.62125(13) 0.0160(12) Uani 1 1 d . . . . .
H031 H 1.465781 0.988834 0.633056 0.019 Uiso 1 1 calc R . . . .
C032 C 0.9705(2) 0.8039(2) 0.68836(14) 0.0214(13) Uani 1 1 d . . . . .
C033 C 0.6427(2) 0.6877(2) 0.61639(14) 0.0192(12) Uani 1 1 d . . . . .
C034 C 0.8066(2) 0.6330(2) 0.69034(14) 0.0184(12) Uani 1 1 d . . . . .
C035 C 0.9536(2) 0.4878(2) 0.57389(14) 0.0207(13) Uani 1 1 d . . . . .
C036 C 0.7013(3) 0.9704(2) 0.82098(14) 0.0222(13) Uani 1 1 d . . . . .
H036 H 0.741534 0.965670 0.808825 0.027 Uiso 1 1 calc R . . . .
C037 C 0.1318(2) 0.4912(2) 0.79758(13) 0.0173(12) Uani 1 1 d . . . . .
C038 C 0.8010(2) 0.4903(2) 0.71077(14) 0.0224(13) Uani 1 1 d . . . . .
H038 H 0.756973 0.475310 0.703737 0.027 Uiso 1 1 calc R . . . .
C039 C 0.2615(2) 0.5624(2) 0.76347(13) 0.0185(12) Uani 1 1 d . . . . .
H039 H 0.259949 0.541563 0.742080 0.022 Uiso 1 1 calc R . . . .
C03A C 0.9078(2) 0.6129(2) 0.65788(14) 0.0200(13) Uani 1 1 d . . . . .
H03A H 0.929090 0.595769 0.639211 0.024 Uiso 1 1 calc R . . . .
C03B C 0.4190(2) 0.8878(2) 0.86865(14) 0.0204(12) Uani 1 1 d . . . . .
H03Q H 0.447138 0.912284 0.884031 0.031 Uiso 1 1 calc GR . . . .
H03U H 0.372268 0.901326 0.861704 0.031 Uiso 1 1 calc GR . . . .
H03W H 0.440680 0.880889 0.846045 0.031 Uiso 1 1 calc GR . . . .
C03C C 0.7107(2) 0.8615(2) 0.79543(13) 0.0168(12) Uani 1 1 d . . . . .
C03D C 0.6305(2) 0.7967(2) 1.00118(14) 0.0231(13) Uani 1 1 d . . . . .
H03X H 0.620954 0.818054 1.020919 0.028 Uiso 1 1 calc R . . . .
C03E C 0.6582(2) 0.7331(2) 0.94295(14) 0.0230(13) Uani 1 1 d . . . . .
H03Y H 0.668025 0.711236 0.923539 0.028 Uiso 1 1 calc R . . . .
C03F C 0.7709(2) 0.8663(2) 0.77651(14) 0.0206(13) Uani 1 1 d . . . . .
H03 H 0.771073 0.888748 0.756149 0.025 Uiso 1 1 calc R . . . .
C03G C 0.1887(2) 0.4586(2) 0.80574(14) 0.0209(13) Uani 1 1 d . . . . .
H03H H 0.229267 0.463762 0.793903 0.025 Uiso 1 1 calc R . . . .
C03H C 1.4619(2) 0.9375(2) 0.59034(14) 0.0191(13) Uani 1 1 d . . . . .
C03I C 0.1343(2) 0.5366(2) 0.77119(13) 0.0157(12) Uani 1 1 d . . . . .
H03I H 0.094719 0.558740 0.775905 0.019 Uiso 1 1 calc R . . . .
C03J C 1.4267(2) 1.0426(2) 0.69737(14) 0.0232(13) Uani 1 1 d . . . . .
H03J H 1.455418 1.019509 0.712000 0.028 Uiso 1 1 calc R . . . .
C03K C 0.8457(2) 0.6655(2) 0.71640(14) 0.0208(12) Uani 1 1 d . . . . .
C03L C -0.1407(3) 0.6060(2) 0.90975(15) 0.0258(14) Uani 1 1 d . . . . .
H03L H -0.181760 0.586358 0.907470 0.031 Uiso 1 1 calc R . . . .
C03M C 0.6008(2) 0.5127(2) 0.70198(15) 0.0242(13) Uani 1 1 d . . . . .
H03B H 0.613936 0.490587 0.682371 0.036 Uiso 1 1 calc GR . . . .
H03C H 0.570539 0.494651 0.717225 0.036 Uiso 1 1 calc GR . . . .
H03D H 0.642725 0.523778 0.717767 0.036 Uiso 1 1 calc GR . . . .
C03N C -0.0906(3) 0.5492(2) 0.86226(15) 0.0273(14) Uani 1 1 d . . . . .
H03K H -0.070654 0.558032 0.839475 0.041 Uiso 1 1 calc GR . . . .
H03M H -0.139653 0.540254 0.855898 0.041 Uiso 1 1 calc GR . . . .
H03N H -0.065359 0.520653 0.874304 0.041 Uiso 1 1 calc GR . . . .
C03O C 0.2617(2) 0.5223(2) 0.88341(14) 0.0193(12) Uani 1 1 d . . . . .
H03O H 0.286364 0.533473 0.863806 0.023 Uiso 1 1 calc R . . . .
C03P C 0.9318(3) 0.5331(2) 0.73329(14) 0.0279(15) Uani 1 1 d . . . . .
H03P H 0.976206 0.547066 0.741079 0.033 Uiso 1 1 calc R . . . .
C03Q C 0.2075(2) 0.5994(2) 0.81394(13) 0.0138(11) Uani 1 1 d . . . . .
C03R C 1.3875(3) 0.8680(2) 0.76584(14) 0.0229(13) Uani 1 1 d . . . . .
H03R H 1.394614 0.844589 0.785698 0.028 Uiso 1 1 calc R . . . .
C03S C 1.4550(2) 0.7742(2) 0.68821(14) 0.0208(13) Uani 1 1 d . . . . .
H03S H 1.502752 0.770362 0.685395 0.025 Uiso 1 1 calc R . . . .
C03T C 1.4271(2) 0.7459(2) 0.71464(15) 0.0246(13) Uani 1 1 d . . . . .
H03T H 1.456321 0.723731 0.729906 0.029 Uiso 1 1 calc R . . . .
C03U C 1.0200(2) 0.7501(2) 0.58218(14) 0.0203(13) Uani 1 1 d . . . . .
C03V C 0.0714(3) 0.4822(2) 0.81562(14) 0.0225(13) Uani 1 1 d . . . . .
H03V H 0.031788 0.503001 0.810189 0.027 Uiso 1 1 calc R . . . .
C03W C 0.0890(2) 0.5423(2) 0.91676(13) 0.0178(12) Uani 1 1 d . . . . .
C03X C 0.8132(2) 0.5886(2) 0.55129(14) 0.0218(13) Uani 1 1 d . . . . .
H03E H 0.816072 0.617378 0.568186 0.033 Uiso 1 1 calc GR . . . .
H03F H 0.764710 0.578000 0.545788 0.033 Uiso 1 1 calc GR . . . .
H03G H 0.831234 0.597965 0.528040 0.033 Uiso 1 1 calc GR . . . .
C03Y C 0.5435(3) 0.8963(2) 0.95237(13) 0.0200(12) Uani 1 1 d . . . . .
H0AA H 0.497240 0.884188 0.951136 0.024 Uiso 1 1 calc R . . . .
C03Z C 0.1750(3) 0.6667(2) 0.94030(14) 0.0268(14) Uani 1 1 d . . . . .
H03Z H 0.187427 0.685707 0.919919 0.032 Uiso 1 1 calc R . . . .
C040 C 0.9470(2) 0.6468(2) 0.68324(14) 0.0218(13) Uani 1 1 d . . . . .
H040 H 0.994289 0.652774 0.680290 0.026 Uiso 1 1 calc R . . . .
C041 C 0.0498(3) 0.6976(2) 0.92404(15) 0.0235(13) Uani 1 1 d . . . . .
H041 H 0.066819 0.700533 0.899060 0.028 Uiso 1 1 calc R . . . .
C042 C 0.4743(2) 0.6467(2) 0.55349(14) 0.0223(13) Uani 1 1 d . . . . .
H042 H 0.480326 0.611505 0.554255 0.027 Uiso 1 1 calc R . . . .
C043 C 0.4987(2) 0.5747(2) 0.69607(14) 0.0178(12) Uani 1 1 d . . . . .
H043 H 0.480121 0.557952 0.715816 0.021 Uiso 1 1 calc R . . . .
C044 C 1.1445(2) 0.7383(2) 0.61653(14) 0.0203(13) Uani 1 1 d . . . . .
C045 C 1.0071(2) 0.8428(2) 0.70744(14) 0.0206(13) Uani 1 1 d . . . . .
H045 H 0.989687 0.858186 0.728109 0.025 Uiso 1 1 calc R . . . .
C046 C 0.5211(2) 0.6780(2) 0.57603(13) 0.0177(12) Uani 1 1 d . . . . .
C047 C 1.4429(3) 0.8807(2) 0.74525(14) 0.0245(13) Uani 1 1 d . . . . .
H047 H 1.487593 0.866591 0.751837 0.029 Uiso 1 1 calc R . . . .
C048 C 0.0471(3) 0.5245(2) 0.94308(14) 0.0230(13) Uani 1 1 d . . . . .
H048 H 0.001527 0.537283 0.943668 0.028 Uiso 1 1 calc R . . . .
C049 C 1.0810(2) 0.7741(2) 0.60860(14) 0.0205(13) Uani 1 1 d . . . . .
H049 H 1.097435 0.803406 0.594796 0.025 Uiso 1 1 calc R . . . .
C04A C 0.8704(2) 0.4784(2) 0.61903(14) 0.0177(12) Uani 1 1 d . . . . .
C04B C 0.4643(2) 0.6151(2) 0.67880(14) 0.0203(13) Uani 1 1 d . . . . .
C04C C 0.7140(2) 0.7552(2) 0.96657(14) 0.0224(13) Uani 1 1 d . . . . .
H04D H 0.760661 0.748089 0.962893 0.027 Uiso 1 1 calc R . . . .
C04D C 0.1062(3) 0.6688(2) 0.94946(14) 0.0238(13) Uani 1 1 d . . . . .
C04E C -0.0189(2) 0.6664(2) 0.91811(14) 0.0206(12) Uani 1 1 d . . . . .
C04F C 0.8085(3) 0.6879(2) 0.74466(15) 0.0284(14) Uani 1 1 d . . . . .
H04F H 0.832297 0.709557 0.762731 0.034 Uiso 1 1 calc R . . . .
C04G C 1.1972(2) 0.7390(2) 0.59195(16) 0.0264(14) Uani 1 1 d . . . . .
H04G H 1.192897 0.761147 0.571268 0.032 Uiso 1 1 calc R . . . .
C04H C 0.1418(3) 0.4673(2) 0.96971(15) 0.0275(14) Uani 1 1 d . . . . .
H04H H 0.158441 0.443033 0.987815 0.033 Uiso 1 1 calc R . . . .
C04I C 1.2065(2) 0.7663(2) 0.72416(14) 0.0228(13) Uani 1 1 d . . . . .
H04I H 1.158628 0.771205 0.726085 0.027 Uiso 1 1 calc R . . . .
C04J C 0.2701(2) 0.6658(2) 0.85827(14) 0.0229(13) Uani 1 1 d . . . . .
H04A H 0.269944 0.647807 0.881892 0.034 Uiso 1 1 calc GR . . . .
H04B H 0.229420 0.687734 0.854311 0.034 Uiso 1 1 calc GR . . . .
H04C H 0.312500 0.685967 0.859165 0.034 Uiso 1 1 calc GR . . . .
C04K C 1.4430(3) 1.0941(3) 0.69960(16) 0.0320(15) Uani 1 1 d . . . . .
H04K H 1.482301 1.105255 0.715679 0.038 Uiso 1 1 calc R . . . .
C04L C 0.8626(3) 0.3955(2) 0.65511(16) 0.0272(14) Uani 1 1 d . . . . .
C04M C 0.8759(3) 0.5428(3) 0.75409(15) 0.0307(15) Uani 1 1 d . . . . .
H04M H 0.882341 0.563830 0.775406 0.037 Uiso 1 1 calc R . . . .
C04N C 1.3138(2) 0.7839(2) 0.69571(13) 0.0159(12) Uani 1 1 d . . . . .
C04O C 0.9220(2) 0.5028(2) 0.70099(15) 0.0242(14) Uani 1 1 d . . . . .
H04O H 0.959929 0.496569 0.687277 0.029 Uiso 1 1 calc R . . . .
C04P C 0.7722(2) 0.7955(2) 0.83601(14) 0.0194(12) Uani 1 1 d . . . . .
C04Q C -0.0757(3) 0.6776(2) 0.93805(15) 0.0270(14) Uani 1 1 d . . . . .
H04Q H -0.073919 0.705609 0.954315 0.032 Uiso 1 1 calc R . . . .
C04R C 0.0360(3) 0.7516(2) 0.93695(15) 0.0263(14) Uani 1 1 d . . . . .
C04S C 1.3540(2) 0.7492(2) 0.71965(14) 0.0214(13) Uani 1 1 d . . . . .
C04T C 0.6997(3) 1.0090(2) 0.84716(14) 0.0255(14) Uani 1 1 d . . . . .
H04T H 0.738577 1.030563 0.852217 0.031 Uiso 1 1 calc R . . . .
C04U C 1.4314(2) 0.9144(2) 0.71487(14) 0.0199(13) Uani 1 1 d . . . . .
H04U H 1.468852 0.922542 0.701290 0.024 Uiso 1 1 calc R . . . .
C04V C 0.8106(3) 0.5210(2) 0.74293(15) 0.0286(15) Uani 1 1 d . . . . .
H04V H 0.773001 0.526864 0.756948 0.034 Uiso 1 1 calc R . . . .
C04W C 1.0705(2) 0.8591(2) 0.69566(13) 0.0186(12) Uani 1 1 d . . . . .
C04X C 0.9187(2) 0.6714(2) 0.71187(15) 0.0248(13) Uani 1 1 d . . . . .
H04X H 0.947415 0.692137 0.728595 0.030 Uiso 1 1 calc R . . . .
C04Y C 0.7547(3) 0.9514(2) 0.95539(15) 0.0288(14) Uani 1 1 d . . . . .
H04Y H 0.774869 0.974663 0.973388 0.035 Uiso 1 1 calc R . . . .
C04Z C 0.7654(2) 0.8991(2) 0.89936(15) 0.0250(14) Uani 1 1 d . . . . .
H04Z H 0.792228 0.887989 0.880628 0.030 Uiso 1 1 calc R . . . .
C050 C 1.3273(3) 1.0604(2) 0.65204(16) 0.0298(14) Uani 1 1 d . . . . .
H050 H 1.288304 1.049426 0.635641 0.036 Uiso 1 1 calc R . . . .
C051 C 0.5117(3) 0.7302(2) 0.57439(15) 0.0239(13) Uani 1 1 d . . . . .
H051 H 0.543064 0.751364 0.589340 0.029 Uiso 1 1 calc R . . . .
C052 C 0.7619(2) 0.7161(2) 0.61042(15) 0.0262(14) Uani 1 1 d . . . . .
H052 H 0.802337 0.714379 0.598056 0.031 Uiso 1 1 calc R . . . .
C053 C 1.3184(3) 0.7229(2) 0.74629(15) 0.0304(15) Uani 1 1 d . . . . .
H053 H 1.342693 0.699218 0.762521 0.036 Uiso 1 1 calc R . . . .
C054 C 1.0085(2) 0.6982(2) 0.58022(15) 0.0248(14) Uani 1 1 d . . . . .
H054 H 1.039099 0.676331 0.594951 0.030 Uiso 1 1 calc R . . . .
C055 C -0.1342(3) 0.6469(2) 0.93333(17) 0.0311(15) Uani 1 1 d . . . . .
C056 C 0.6295(2) 0.8695(2) 0.71576(14) 0.0251(14) Uani 1 1 d . . . . .
H056 H 0.635723 0.835810 0.723715 0.030 Uiso 1 1 calc R . . . .
C057 C 0.6415(3) 0.7212(2) 0.64645(15) 0.0263(14) Uani 1 1 d . . . . .
H057 H 0.601161 0.723220 0.658849 0.032 Uiso 1 1 calc R . . . .
C058 C 1.3217(3) 0.8905(2) 0.75655(14) 0.0255(14) Uani 1 1 d . . . . .
H058 H 1.284914 0.883121 0.770783 0.031 Uiso 1 1 calc R . . . .
C059 C 0.4182(2) 0.6682(3) 0.52970(15) 0.0307(15) Uani 1 1 d . . . . .
H059 H 0.387097 0.647168 0.514519 0.037 Uiso 1 1 calc R . . . .
C05A C 0.6997(2) 0.7875(2) 0.99536(14) 0.0229(13) Uani 1 1 d . . . . .
H05D H 0.736686 0.803058 1.010801 0.028 Uiso 1 1 calc R . . . .
C05B C 0.6087(2) 0.9687(2) 0.69175(15) 0.0235(14) Uani 1 1 d . . . . .
H05H H 0.601531 1.002289 0.683642 0.028 Uiso 1 1 calc R . . . .
C05C C 0.6377(3) 0.9507(2) 0.98303(14) 0.0259(14) Uani 1 1 d . . . . .
H05I H 0.653176 0.973795 1.002184 0.031 Uiso 1 1 calc R . . . .
C05D C 0.6074(2) 0.9304(3) 0.66535(15) 0.0250(14) Uani 1 1 d . . . . .
H05J H 0.599773 0.937931 0.639489 0.030 Uiso 1 1 calc R . . . .
C05E C 0.0744(3) 0.4866(2) 0.96915(15) 0.0305(15) Uani 1 1 d . . . . .
H05E H 0.045727 0.474199 0.986606 0.037 Uiso 1 1 calc R . . . .
C05F C 0.0698(3) 0.4431(3) 0.84117(15) 0.0311(15) Uani 1 1 d . . . . .
H05F H 0.029450 0.437996 0.853203 0.037 Uiso 1 1 calc R . . . .
C05G C 1.1520(3) 0.7040(2) 0.64678(16) 0.0275(14) Uani 1 1 d . . . . .
H05G H 1.117391 0.702357 0.663214 0.033 Uiso 1 1 calc R . . . .
C05H C 0.5696(3) 0.9317(2) 0.98016(14) 0.0253(13) Uani 1 1 d . . . . .
H05L H 0.539712 0.943015 0.997399 0.030 Uiso 1 1 calc R . . . .
C05I C -0.3626(3) 0.5382(2) 0.94792(15) 0.0276(14) Uani 1 1 d . . . . .
H3AA H -0.405736 0.549961 0.932967 0.033 Uiso 1 1 calc R . . . .
H H -0.338350 0.515635 0.932047 0.033 Uiso 1 1 calc R . . . .
C05J C 0.7938(3) 0.9337(2) 0.92790(16) 0.0325(15) Uani 1 1 d . . . . .
H05M H 0.840339 0.944850 0.928057 0.039 Uiso 1 1 calc R . . . .
C05K C 0.9741(2) 0.7824(2) 0.55988(14) 0.0252(14) Uani 1 1 d . . . . .
H05K H 0.981999 0.817446 0.560637 0.030 Uiso 1 1 calc R . . . .
C05L C 1.3214(2) 0.8383(2) 0.56398(14) 0.0229(13) Uani 1 1 d . . . . .
H05A H 1.334703 0.833912 0.538846 0.034 Uiso 1 1 calc GR . . . .
H05B H 1.271819 0.846267 0.562254 0.034 Uiso 1 1 calc GR . . . .
H05C H 1.330684 0.807345 0.578234 0.034 Uiso 1 1 calc GR . . . .
C05M C 0.7719(3) 0.7553(2) 0.86656(15) 0.0297(15) Uani 1 1 d . . . . .
H05P H 0.772071 0.771457 0.890913 0.045 Uiso 1 1 calc GR . . . .
H05Q H 0.813323 0.734219 0.866776 0.045 Uiso 1 1 calc GR . . . .
H05Y H 0.730201 0.734536 0.861402 0.045 Uiso 1 1 calc GR . . . .
C05N C 0.1193(2) 0.5635(3) 0.70249(14) 0.0258(14) Uani 1 1 d . . . . .
H05N H 0.124936 0.597005 0.710939 0.031 Uiso 1 1 calc R . . . .
C05O C 0.2256(3) 0.6365(3) 0.96117(16) 0.0341(16) Uani 1 1 d . . . . .
H05O H 0.271447 0.635401 0.954441 0.041 Uiso 1 1 calc R . . . .
C05P C 0.4460(3) 0.5905(2) 0.90456(16) 0.0265(14) Uani 1 1 d . . . . .
H05 H 0.424079 0.571367 0.884304 0.032 Uiso 1 1 calc R . . . .
C05Q C 0.6173(2) 0.8802(2) 0.67730(15) 0.0256(14) Uani 1 1 d . . . . .
H1AA H 0.615813 0.853899 0.659534 0.031 Uiso 1 1 calc R . . . .
C05R C 0.9162(2) 0.7625(3) 0.53633(14) 0.0257(14) Uani 1 1 d . . . . .
H05R H 0.884734 0.784266 0.522020 0.031 Uiso 1 1 calc R . . . .
C05S C 0.4554(3) 0.7516(3) 0.55043(15) 0.0309(15) Uani 1 1 d . . . . .
H05S H 0.449572 0.786848 0.549292 0.037 Uiso 1 1 calc R . . . .
C05T C 0.1017(2) 0.4642(3) 0.67681(15) 0.0284(15) Uani 1 1 d . . . . .
H05T H 0.095719 0.430712 0.668265 0.034 Uiso 1 1 calc R . . . .
C05U C 0.2092(3) 0.6082(3) 0.99170(15) 0.0345(16) Uani 1 1 d . . . . .
H05U H 0.242936 0.587169 1.005090 0.041 Uiso 1 1 calc R . . . .
C05V C 1.2476(3) 0.7321(2) 0.74849(15) 0.0314(16) Uani 1 1 d . . . . .
H05V H 1.225883 0.714971 0.766949 0.038 Uiso 1 1 calc R . . . .
C05W C 0.7385(3) 0.6782(3) 0.74569(15) 0.0307(15) Uani 1 1 d . . . . .
H05W H 0.715779 0.693114 0.764780 0.037 Uiso 1 1 calc R . . . .
C05X C 0.9511(3) 0.6780(3) 0.55626(16) 0.0350(16) Uani 1 1 d . . . . .
H05X H 0.943510 0.642943 0.555122 0.042 Uiso 1 1 calc R . . . .
C05Y C 0.4510(3) 0.5711(2) 0.94123(16) 0.0294(14) Uani 1 1 d . . . . .
H2AA H 0.432090 0.539249 0.945752 0.035 Uiso 1 1 calc R . . . .
C05Z C 1.2553(3) 0.7071(3) 0.59807(18) 0.0365(16) Uani 1 1 d . . . . .
H05Z H 1.290135 0.708386 0.581743 0.044 Uiso 1 1 calc R . . . .
C060 C 0.1075(3) 0.5531(3) 0.66347(15) 0.0307(15) Uani 1 1 d . . . . .
H060 H 0.104902 0.579810 0.646019 0.037 Uiso 1 1 calc R . . . .
C061 C 0.4085(3) 0.7202(3) 0.52849(15) 0.0313(16) Uani 1 1 d . . . . .
H061 H 0.370426 0.734237 0.512911 0.038 Uiso 1 1 calc R . . . .
C062 C 1.1105(2) 0.9035(2) 0.71480(15) 0.0262(14) Uani 1 1 d . . . . .
H06A H 1.149825 0.891103 0.731952 0.039 Uiso 1 1 calc GR . . . .
H06B H 1.079522 0.922964 0.728781 0.039 Uiso 1 1 calc GR . . . .
H06C H 1.127798 0.924867 0.695872 0.039 Uiso 1 1 calc GR . . . .
C063 C 0.1871(3) 0.4184(2) 0.83110(15) 0.0280(14) Uani 1 1 d . . . . .
H063 H 0.225806 0.396589 0.835816 0.034 Uiso 1 1 calc R . . . .
C064 C 1.4010(3) 1.1288(3) 0.67805(17) 0.0346(15) Uani 1 1 d . . . . .
H064 H 1.411634 1.163459 0.679574 0.042 Uiso 1 1 calc R . . . .
C065 C 0.5825(3) 0.9850(2) 0.85784(15) 0.0287(14) Uani 1 1 d . . . . .
H065 H 0.542608 0.989857 0.870246 0.034 Uiso 1 1 calc R . . . .
C066 C 1.3433(3) 1.1117(3) 0.65428(18) 0.0413(17) Uani 1 1 d . . . . .
H066 H 1.314767 1.134950 0.639601 0.050 Uiso 1 1 calc R . . . .
C067 C 0.0898(3) 0.6412(2) 0.98122(14) 0.0292(15) Uani 1 1 d . . . . .
H067 H 0.044255 0.642676 0.988309 0.035 Uiso 1 1 calc R . . . .
C068 C 0.1276(3) 0.4110(2) 0.84930(15) 0.0304(14) Uani 1 1 d . . . . .
H068 H 0.126325 0.384680 0.866852 0.036 Uiso 1 1 calc R . . . .
C069 C 0.0995(2) 0.5035(3) 0.65080(15) 0.0303(16) Uani 1 1 d . . . . .
H069 H 0.092653 0.496508 0.624836 0.036 Uiso 1 1 calc R . . . .
C06A C 0.9093(3) 0.3751(3) 0.68396(17) 0.0393(17) Uani 1 1 d . . . . .
H06E H 0.931579 0.396644 0.702575 0.047 Uiso 1 1 calc R . . . .
C06B C -0.0073(3) 0.7836(2) 0.91282(18) 0.0353(15) Uani 1 1 d . . . . .
H06I H -0.026530 0.771660 0.889042 0.042 Uiso 1 1 calc R . . . .
C06C C 0.7600(3) 0.7490(2) 0.64020(16) 0.0298(15) Uani 1 1 d . . . . .
H06F H 0.799017 0.769411 0.648194 0.036 Uiso 1 1 calc R . . . .
C06D C 0.9061(3) 0.7103(3) 0.53450(16) 0.0349(16) Uani 1 1 d . . . . .
H06D H 0.868368 0.696969 0.518316 0.042 Uiso 1 1 calc R . . . .
C06E C 0.4841(3) 0.5992(2) 0.97063(15) 0.0256(13) Uani 1 1 d . . . . .
H06T H 0.488546 0.585796 0.995141 0.031 Uiso 1 1 calc R . . . .
C06F C 0.6409(3) 1.0161(3) 0.86603(15) 0.0324(15) Uani 1 1 d . . . . .
H06U H 0.640658 1.041697 0.884198 0.039 Uiso 1 1 calc R . . . .
C06G C 0.6994(3) 0.7517(2) 0.65847(16) 0.0310(14) Uani 1 1 d . . . . .
H06G H 0.697722 0.773994 0.678782 0.037 Uiso 1 1 calc R . . . .
C06H C 0.9242(3) 0.3234(3) 0.68607(17) 0.047(2) Uani 1 1 d . . . . .
H06H H 0.954952 0.310625 0.706304 0.057 Uiso 1 1 calc R . . . .
C06I C 1.6742(3) 0.8155(3) 0.55047(17) 0.0361(16) Uani 1 1 d . . . . .
H06V H 1.669328 0.782895 0.562905 0.043 Uiso 1 1 calc R . . . .
H06W H 1.661538 0.810562 0.523325 0.043 Uiso 1 1 calc R . . . .
C06J C 1.2109(3) 0.6720(2) 0.65267(17) 0.0340(15) Uani 1 1 d . . . . .
H06J H 1.215714 0.649490 0.673179 0.041 Uiso 1 1 calc R . . . .
C06K C 0.0648(3) 0.7703(3) 0.97243(17) 0.0387(16) Uani 1 1 d . . . . .
H06K H 0.094268 0.749556 0.988784 0.046 Uiso 1 1 calc R . . . .
C06L C 0.1412(3) 0.6117(3) 1.00207(15) 0.0365(16) Uani 1 1 d . . . . .
H06L H 0.129953 0.594010 1.023319 0.044 Uiso 1 1 calc R . . . .
C06M C 0.8346(3) 0.3618(3) 0.6261(2) 0.0423(17) Uani 1 1 d . . . . .
H06M H 0.804977 0.374812 0.605459 0.051 Uiso 1 1 calc R . . . .
C06N C 1.2621(3) 0.6735(3) 0.62816(19) 0.0393(17) Uani 1 1 d . . . . .
H06N H 1.301070 0.651872 0.631979 0.047 Uiso 1 1 calc R . . . .
C06O C 0.8937(3) 0.2910(3) 0.6584(2) 0.0477(19) Uani 1 1 d . . . . .
H06O H 0.902360 0.256137 0.660477 0.057 Uiso 1 1 calc R . . . .
C06P C 0.8495(3) 0.3102(3) 0.6271(2) 0.0473(18) Uani 1 1 d . . . . .
H06P H 0.830706 0.288770 0.607545 0.057 Uiso 1 1 calc R . . . .
C06Q C 0.0500(4) 0.8192(3) 0.9835(2) 0.0485(19) Uani 1 1 d . . . . .
H06Q H 0.069595 0.831389 1.007122 0.058 Uiso 1 1 calc R . . . .
C06R C -0.0222(3) 0.8328(3) 0.9236(2) 0.0465(18) Uani 1 1 d . . . . .
H06R H -0.050658 0.853982 0.907067 0.056 Uiso 1 1 calc R . . . .
C06S C 0.0061(4) 0.8501(3) 0.9594(2) 0.057(2) Uani 1 1 d . . . . .
H06S H -0.004638 0.882818 0.967185 0.069 Uiso 1 1 calc R . . . .
Cl1 Cl 1.2402(2) 0.6083(2) 0.52607(14) 0.287(4) Uani 1 1 d . . . . .
C1 C 1.1740(5) 0.5825(4) 0.4986(3) 0.112(4) Uani 1 1 d . . . . .
H1A H 1.191808 0.555857 0.483197 0.134 Uiso 1 1 calc R . . . .
H1B H 1.151217 0.608178 0.481535 0.134 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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
Cl09 Pd01 Cl0A 92.18(5) . . ?
N00S Pd01 Cl09 171.44(13) . . ?
N00S Pd01 Cl0A 93.27(12) . . ?
N00S Pd01 N00U 80.95(15) . . ?
N00U Pd01 Cl09 94.22(11) . . ?
N00U Pd01 Cl0A 171.97(11) . . ?
Cl05 Pd02 Cl07 92.01(5) . . ?
N00R Pd02 Cl05 94.16(11) . . ?
N00R Pd02 Cl07 172.17(11) . . ?
N00X Pd02 Cl05 171.26(13) . . ?
N00X Pd02 Cl07 93.27(12) . . ?
N00X Pd02 N00R 81.21(15) . . ?
Cl0C Pd03 Cl08 92.31(5) . . ?
N00T Pd03 Cl08 174.48(12) . . ?
N00T Pd03 Cl0C 92.62(11) . . ?
N00T Pd03 N00W 81.18(15) . . ?
N00W Pd03 Cl08 93.92(11) . . ?
N00W Pd03 Cl0C 173.74(11) . . ?
Cl06 Pd04 Cl0B 91.87(5) . . ?
N00P Pd04 Cl06 93.27(11) . . ?
N00P Pd04 Cl0B 174.18(13) . . ?
N00P Pd04 N00Q 81.31(15) . . ?
N00Q Pd04 Cl06 174.42(11) . . ?
N00Q Pd04 Cl0B 93.61(11) . . ?
C00Y N00P Pd04 112.8(3) . . ?
C00Y N00P C00Z 120.7(4) . . ?
C00Z N00P Pd04 126.5(3) . . ?
C010 N00Q Pd04 112.4(3) . . ?
C010 N00Q C027 119.8(4) . . ?
C027 N00Q Pd04 127.7(3) . . ?
C012 N00R Pd02 128.1(3) . . ?
C018 N00R Pd02 112.4(3) . . ?
C018 N00R C012 119.5(4) . . ?
C021 N00S Pd01 127.9(3) . . ?
C022 N00S Pd01 112.9(3) . . ?
C022 N00S C021 118.8(4) . . ?
C013 N00T Pd03 112.8(3) . . ?
C013 N00T C015 119.7(4) . . ?
C015 N00T Pd03 127.5(3) . . ?
C023 N00U Pd01 112.3(3) . . ?
C023 N00U C02F 119.5(4) . . ?
C02F N00U Pd01 128.0(3) . . ?
C011 N00W Pd03 112.3(3) . . ?
C011 N00W C03Q 119.3(4) . . ?
C03Q N00W Pd03 128.4(3) . . ?
C01J N00X Pd02 112.6(3) . . ?
C01J N00X C028 120.5(4) . . ?
C028 N00X Pd02 126.7(3) . . ?
N00P C00Y C010 116.4(4) . . ?
N00P C00Y C02Y 136.8(4) . . ?
C02Y C00Y C010 106.7(4) . . ?
C01Q C00Z N00P 120.9(5) . . ?
C01Q C00Z C01V 122.7(4) . . ?
C01V C00Z N00P 116.4(4) . . ?
N00Q C010 C00Y 116.8(4) . . ?
N00Q C010 C02X 135.7(4) . . ?
C02X C010 C00Y 107.4(4) . . ?
N00W C011 C013 117.1(4) . . ?
N00W C011 C020 135.4(4) . . ?
C020 C011 C013 107.4(4) . . ?
C01F C012 N00R 117.7(4) . . ?
C01O C012 N00R 119.5(4) . . ?
C01O C012 C01F 122.8(4) . . ?
N00T C013 C011 116.1(4) . . ?
N00T C013 C03W 136.5(4) . . ?
C03W C013 C011 107.3(4) . . ?
C02G C014 C01E 119.7(4) . . ?
C04U C014 C01E 123.0(4) . . ?
C04U C014 C02G 117.1(5) . . ?
C017 C015 N00T 119.4(5) . . ?
C04E C015 N00T 117.4(4) . . ?
C04E C015 C017 123.1(4) . . ?
C02S C016 C018 135.9(4) . . ?
C02S C016 C034 118.6(5) . . ?
C034 C016 C018 105.4(4) . . ?
C015 C017 C03L 116.9(5) . . ?
C015 C017 C03N 122.3(4) . . ?
C03L C017 C03N 120.8(5) . . ?
N00R C018 C016 136.1(4) . . ?
N00R C018 C01J 116.6(4) . . ?
C016 C018 C01J 107.2(4) . . ?
C029 C019 C02D 118.3(5) . . ?
C02W C019 C029 118.6(5) . . ?
C02W C019 C02D 123.0(5) . . ?
C01F C01A H01A 120.8 . . ?
C04B C01A H01A 120.8 . . ?
C04B C01A C01F 118.4(5) . . ?
C02K C01B H01B 120.6 . . ?
C032 C01B H01B 120.6 . . ?
C032 C01B C02K 118.8(5) . . ?
C024 C01C H01C 120.7 . . ?
C03H C01C H01C 120.7 . . ?
C03H C01C C024 118.7(5) . . ?
C01P C01D C028 117.4(5) . . ?
C01P C01D C03X 122.2(4) . . ?
C028 C01D C03X 120.4(4) . . ?
C014 C01E H01E 105.5 . . ?
C014 C01E C01R 111.4(4) . . ?
C01R C01E H01E 105.5 . . ?
C02C C01E C014 115.4(4) . . ?
C02C C01E H01E 105.5 . . ?
C02C C01E C01R 112.5(4) . . ?
C012 C01F C01T 119.6(4) . . ?
C01A C01F C012 118.0(4) . . ?
C01A C01F C01T 122.4(4) . . ?
C01S C01G C022 136.1(5) . . ?
C01S C01G C04N 119.3(5) . . ?
C04N C01G C022 104.6(4) . . ?
C01I C01H H01H 119.9 . . ?
C03D C01H H01H 119.9 . . ?
C03D C01H C01I 120.3(4) . . ?
C01H C01I C02D 121.6(4) . . ?
C03E C01I C01H 118.3(4) . . ?
C03E C01I C02D 120.0(5) . . ?
N00X C01J C018 116.4(4) . . ?
N00X C01J C01N 135.9(4) . . ?
C01N C01J C018 107.7(4) . . ?
C033 C01K H01K 119.7 . . ?
C052 C01K H01K 119.7 . . ?
C052 C01K C033 120.5(5) . . ?
C020 C01M C03W 113.8(4) . . ?
C02I C01M C020 123.2(4) . . ?
C02I C01M C03W 123.0(4) . . ?
C034 C01N C01J 105.3(4) . . ?
C03A C01N C01J 135.9(5) . . ?
C03A C01N C034 118.8(5) . . ?
C012 C01O C03M 121.7(4) . . ?
C012 C01O C043 117.3(5) . . ?
C043 C01O C03M 121.0(4) . . ?
C01D C01P H01P 120.4 . . ?
C035 C01P C01D 119.1(5) . . ?
C035 C01P H01P 120.4 . . ?
C00Z C01Q C03B 121.7(4) . . ?
C02N C01Q C00Z 118.3(5) . . ?
C02N C01Q C03B 120.0(5) . . ?
C021 C01R C01E 119.8(4) . . ?
C021 C01R C031 118.0(4) . . ?
C031 C01R C01E 122.2(4) . . ?
C01G C01S H01S 120.8 . . ?
C01G C01S C03S 118.5(5) . . ?
C03S C01S H01S 120.8 . . ?
C01F C01T H01T 106.4 . . ?
C033 C01T C01F 111.5(4) . . ?
C033 C01T H01T 106.4 . . ?
C033 C01T C046 114.5(4) . . ?
C046 C01T C01F 111.1(4) . . ?
C046 C01T H01T 106.4 . . ?
C02H C01U H01U 120.5 . . ?
C02P C01U H01U 120.5 . . ?
C02P C01U C02H 119.0(4) . . ?
C00Z C01V C02D 121.0(4) . . ?
C025 C01V C00Z 117.9(5) . . ?
C025 C01V C02D 121.1(5) . . ?
C02J C01W C03I 122.1(5) . . ?
C02J C01W C05N 119.3(5) . . ?
C05N C01W C03I 118.6(5) . . ?
C02V C01X C02X 123.1(5) . . ?
C02V C01X C02Y 123.2(5) . . ?
C02Y C01X C02X 113.7(5) . . ?
C02Z C01Y C02Q 119.4(5) . . ?
C036 C01Y C02Q 122.2(4) . . ?
C036 C01Y C02Z 118.4(5) . . ?
C02T C01Z H01Z 118.8 . . ?
C02T C01Z C03O 122.4(4) . . ?
C03O C01Z H01Z 118.8 . . ?
C01M C020 C011 105.6(4) . . ?
C03O C020 C011 135.1(5) . . ?
C03O C020 C01M 119.3(5) . . ?
C01R C021 N00S 118.7(4) . . ?
C01R C021 C024 123.6(4) . . ?
C024 C021 N00S 117.7(4) . . ?
N00S C022 C01G 135.0(4) . . ?
N00S C022 C023 116.7(4) . . ?
C01G C022 C023 108.2(4) . . ?
N00U C023 C022 116.2(5) . . ?
N00U C023 C02A 136.7(4) . . ?
C02A C023 C022 107.0(4) . . ?
C01C C024 C05L 121.8(4) . . ?
C021 C024 C01C 117.4(5) . . ?
C021 C024 C05L 120.9(4) . . ?
C01V C025 H025 120.8 . . ?
C02R C025 C01V 118.4(5) . . ?
C02R C025 H025 120.8 . . ?
C02O C026 H026 120.3 . . ?
C02O C026 C05B 119.5(5) . . ?
C05B C026 H026 120.3 . . ?
C03C C027 N00Q 118.2(4) . . ?
C03C C027 C04P 122.8(4) . . ?
C04P C027 N00Q 118.9(4) . . ?
C01D C028 N00X 118.4(4) . . ?
C01D C028 C04A 124.0(4) . . ?
C04A C028 N00X 117.6(4) . . ?
C019 C029 H029 119.7 . . ?
C05P C029 C019 120.6(5) . . ?
C05P C029 H029 119.7 . . ?
C04I C02A C023 135.4(4) . . ?
C04I C02A C04N 119.4(5) . . ?
C04N C02A C023 105.2(4) . . ?
C039 C02B C03I 121.1(5) . . ?
C03Q C02B C039 118.2(4) . . ?
C03Q C02B C03I 120.6(4) . . ?
C03J C02C C01E 123.9(5) . . ?
C050 C02C C01E 118.3(4) . . ?
C050 C02C C03J 117.7(5) . . ?
C019 C02D C01I 115.2(4) . . ?
C019 C02D C01V 112.2(4) . . ?
C019 C02D H02D 106.1 . . ?
C01I C02D H02D 106.1 . . ?
C01V C02D C01I 110.6(4) . . ?
C01V C02D H02D 106.1 . . ?
C038 C02E C02U 119.9(5) . . ?
C038 C02E C04O 117.9(5) . . ?
C04O C02E C02U 122.1(4) . . ?
C02K C02F N00U 118.1(4) . . ?
C02K C02F C04W 123.1(4) . . ?
C04W C02F N00U 118.7(4) . . ?
C014 C02G H02G 119.2 . . ?
C058 C02G C014 121.5(5) . . ?
C058 C02G H02G 119.2 . . ?
C01U C02H C04J 120.5(4) . . ?
C03Q C02H C01U 116.9(5) . . ?
C03Q C02H C04J 122.6(4) . . ?
C01M C02I C02T 116.4(4) . . ?
C01M C02I C04H 116.8(4) . . ?
C02T C02I C04H 126.9(5) . . ?
C01W C02J H02J 120.0 . . ?
C01W C02J C05T 120.1(6) . . ?
C05T C02J H02J 120.0 . . ?
C01B C02K C049 122.6(5) . . ?
C02F C02K C01B 117.6(4) . . ?
C02F C02K C049 119.7(4) . . ?
F00K C02L C02M 118.5(4) . . ?
F00K C02L C03F 117.8(5) . . ?
C03F C02L C02M 123.6(4) . . ?
C02L C02M H02M 120.6 . . ?
C02L C02M C04P 118.8(5) . . ?
C04P C02M H02M 120.6 . . ?
C01Q C02N H02N 120.7 . . ?
C02R C02N C01Q 118.6(5) . . ?
C02R C02N H02N 120.7 . . ?
C026 C02O C02Q 122.4(5) . . ?
C026 C02O C056 119.0(5) . . ?
C056 C02O C02Q 118.4(5) . . ?
F00I C02P C01U 118.0(4) . . ?
F00I C02P C039 118.3(5) . . ?
C01U C02P C039 123.7(4) . . ?
C01Y C02Q C02O 114.5(5) . . ?
C01Y C02Q H02Q 106.2 . . ?
C02O C02Q H02Q 106.2 . . ?
C03C C02Q C01Y 110.1(4) . . ?
C03C C02Q C02O 113.1(4) . . ?
C03C C02Q H02Q 106.2 . . ?
C025 C02R F00O 117.8(5) . . ?
C02N C02R F00O 118.1(5) . . ?
C02N C02R C025 124.2(5) . . ?
C016 C02S H02S 120.7 . . ?
C016 C02S C05W 118.7(5) . . ?
C05W C02S H02S 120.7 . . ?
C01Z C02T C02I 120.6(5) . . ?
C01Z C02T H02T 119.7 . . ?
C02I C02T H02T 119.7 . . ?
C02E C02U H02U 105.5 . . ?
C02E C02U C04L 114.5(4) . . ?
C04A C02U C02E 112.2(5) . . ?
C04A C02U H02U 105.5 . . ?
C04A C02U C04L 112.6(4) . . ?
C04L C02U H02U 105.5 . . ?
C01X C02V C04Y 116.4(5) . . ?
C01X C02V C05C 116.6(5) . . ?
C04Y C02V C05C 127.0(5) . . ?
C019 C02W H02W 120.2 . . ?
C06E C02W C019 119.6(5) . . ?
C06E C02W H02W 120.2 . . ?
C01X C02X C010 105.7(4) . . ?
C04Z C02X C010 135.0(5) . . ?
C04Z C02X C01X 119.2(5) . . ?
C01X C02Y C00Y 106.3(4) . . ?
C03Y C02Y C00Y 134.9(5) . . ?
C03Y C02Y C01X 118.8(5) . . ?
C01Y C02Z H02Z 119.6 . . ?
C065 C02Z C01Y 120.7(5) . . ?
C065 C02Z H02Z 119.6 . . ?
C035 C030 H030 120.3 . . ?
C035 C030 C04A 119.3(5) . . ?
C04A C030 H030 120.3 . . ?
C01R C031 H031 121.0 . . ?
C03H C031 C01R 118.0(5) . . ?
C03H C031 H031 121.0 . . ?
F00M C032 C01B 117.8(5) . . ?
C045 C032 F00M 118.6(4) . . ?
C045 C032 C01B 123.5(4) . . ?
C01K C033 C01T 119.2(5) . . ?
C057 C033 C01K 118.1(5) . . ?
C057 C033 C01T 122.7(4) . . ?
C01N C034 C016 113.9(4) . . ?
C03K C034 C016 122.8(5) . . ?
C03K C034 C01N 123.3(4) . . ?
F00N C035 C030 117.9(5) . . ?
C01P C035 F00N 118.6(5) . . ?
C01P C035 C030 123.5(4) . . ?
C01Y C036 H036 119.6 . . ?
C04T C036 C01Y 120.7(5) . . ?
C04T C036 H036 119.6 . . ?
C03G C037 C03I 122.1(4) . . ?
C03G C037 C03V 117.7(5) . . ?
C03V C037 C03I 120.1(5) . . ?
C02E C038 H038 119.3 . . ?
C04V C038 C02E 121.5(5) . . ?
C04V C038 H038 119.3 . . ?
C02B C039 H039 120.8 . . ?
C02P C039 C02B 118.5(5) . . ?
C02P C039 H039 120.8 . . ?
C01N C03A H03A 120.9 . . ?
C01N C03A C040 118.1(5) . . ?
C040 C03A H03A 120.9 . . ?
C01Q C03B H03Q 109.5 . . ?
C01Q C03B H03U 109.5 . . ?
C01Q C03B H03W 109.5 . . ?
H03Q C03B H03U 109.5 . . ?
H03Q C03B H03W 109.5 . . ?
H03U C03B H03W 109.5 . . ?
C027 C03C C02Q 119.7(4) . . ?
C027 C03C C03F 117.9(5) . . ?
C03F C03C C02Q 122.4(5) . . ?
C01H C03D H03X 119.6 . . ?
C05A C03D C01H 120.8(5) . . ?
C05A C03D H03X 119.6 . . ?
C01I C03E H03Y 119.4 . . ?
C01I C03E C04C 121.1(5) . . ?
C04C C03E H03Y 119.4 . . ?
C02L C03F C03C 118.8(5) . . ?
C02L C03F H03 120.6 . . ?
C03C C03F H03 120.6 . . ?
C037 C03G H03H 119.1 . . ?
C037 C03G C063 121.8(5) . . ?
C063 C03G H03H 119.1 . . ?
F00L C03H C01C 117.9(4) . . ?
F00L C03H C031 117.8(5) . . ?
C01C C03H C031 124.3(4) . . ?
C01W C03I C02B 113.2(4) . . ?
C01W C03I H03I 106.1 . . ?
C02B C03I H03I 106.1 . . ?
C037 C03I C01W 114.8(5) . . ?
C037 C03I C02B 109.9(4) . . ?
C037 C03I H03I 106.1 . . ?
C02C C03J H03J 119.4 . . ?
C04K C03J C02C 121.1(5) . . ?
C04K C03J H03J 119.4 . . ?
C034 C03K C04F 116.4(4) . . ?
C034 C03K C04X 116.0(5) . . ?
C04F C03K C04X 127.6(5) . . ?
C017 C03L H03L 120.3 . . ?
C055 C03L C017 119.5(5) . . ?
C055 C03L H03L 120.3 . . ?
C01O C03M H03B 109.5 . . ?
C01O C03M H03C 109.5 . . ?
C01O C03M H03D 109.5 . . ?
H03B C03M H03C 109.5 . . ?
H03B C03M H03D 109.5 . . ?
H03C C03M H03D 109.5 . . ?
C017 C03N H03K 109.5 . . ?
C017 C03N H03M 109.5 . . ?
C017 C03N H03N 109.5 . . ?
H03K C03N H03M 109.5 . . ?
H03K C03N H03N 109.5 . . ?
H03M C03N H03N 109.5 . . ?
C01Z C03O H03O 121.0 . . ?
C020 C03O C01Z 118.0(5) . . ?
C020 C03O H03O 121.0 . . ?
C04M C03P H03P 119.8 . . ?
C04O C03P H03P 119.8 . . ?
C04O C03P C04M 120.5(5) . . ?
C02B C03Q N00W 118.2(4) . . ?
C02B C03Q C02H 123.6(4) . . ?
C02H C03Q N00W 118.1(4) . . ?
C047 C03R H03R 120.3 . . ?
C058 C03R H03R 120.3 . . ?
C058 C03R C047 119.5(5) . . ?
C01S C03S H03S 118.9 . . ?
C03T C03S C01S 122.2(5) . . ?
C03T C03S H03S 118.9 . . ?
C03S C03T H03T 119.2 . . ?
C03S C03T C04S 121.6(5) . . ?
C04S C03T H03T 119.2 . . ?
C054 C03U C049 122.7(5) . . ?
C054 C03U C05K 119.2(5) . . ?
C05K C03U C049 118.1(5) . . ?
C037 C03V H03V 119.6 . . ?
C05F C03V C037 120.8(5) . . ?
C05F C03V H03V 119.6 . . ?
C01M C03W C013 105.5(4) . . ?
C048 C03W C013 135.6(5) . . ?
C048 C03W C01M 118.8(5) . . ?
C01D C03X H03E 109.5 . . ?
C01D C03X H03F 109.5 . . ?
C01D C03X H03G 109.5 . . ?
H03E C03X H03F 109.5 . . ?
H03E C03X H03G 109.5 . . ?
H03F C03X H03G 109.5 . . ?
C02Y C03Y H0AA 120.8 . . ?
C02Y C03Y C05H 118.5(5) . . ?
C05H C03Y H0AA 120.8 . . ?
C04D C03Z H03Z 119.6 . . ?
C04D C03Z C05O 120.8(5) . . ?
C05O C03Z H03Z 119.6 . . ?
C03A C040 H040 118.5 . . ?
C04X C040 C03A 123.0(4) . . ?
C04X C040 H040 118.5 . . ?
C04D C041 H041 106.7 . . ?
C04D C041 C04E 110.1(5) . . ?
C04D C041 C04R 114.9(5) . . ?
C04E C041 H041 106.7 . . ?
C04R C041 H041 106.7 . . ?
C04R C041 C04E 111.4(4) . . ?
C046 C042 H042 120.1 . . ?
C046 C042 C059 119.9(6) . . ?
C059 C042 H042 120.0 . . ?
C01O C043 H043 120.2 . . ?
C04B C043 C01O 119.5(5) . . ?
C04B C043 H043 120.2 . . ?
C04G C044 C049 119.1(5) . . ?
C05G C044 C049 123.0(4) . . ?
C05G C044 C04G 117.9(5) . . ?
C032 C045 H045 120.4 . . ?
C032 C045 C04W 119.3(5) . . ?
C04W C045 H045 120.4 . . ?
C042 C046 C01T 118.1(5) . . ?
C051 C046 C01T 122.5(5) . . ?
C051 C046 C042 119.4(5) . . ?
C03R C047 H047 120.0 . . ?
C04U C047 C03R 120.0(5) . . ?
C04U C047 H047 120.0 . . ?
C03W C048 H048 120.6 . . ?
C03W C048 C05E 118.9(5) . . ?
C05E C048 H048 120.6 . . ?
C02K C049 C03U 111.4(4) . . ?
C02K C049 C044 113.6(4) . . ?
C02K C049 H049 106.3 . . ?
C03U C049 H049 106.3 . . ?
C044 C049 C03U 112.4(5) . . ?
C044 C049 H049 106.3 . . ?
C028 C04A C02U 120.6(4) . . ?
C028 C04A C030 116.5(5) . . ?
C030 C04A C02U 122.8(5) . . ?
F00J C04B C01A 117.0(5) . . ?
C043 C04B F00J 119.2(4) . . ?
C043 C04B C01A 123.8(4) . . ?
C03E C04C H04D 120.2 . . ?
C05A C04C C03E 119.7(5) . . ?
C05A C04C H04D 120.2 . . ?
C03Z C04D C041 120.1(5) . . ?
C03Z C04D C067 118.3(5) . . ?
C067 C04D C041 121.5(4) . . ?
C015 C04E C041 120.8(4) . . ?
C04Q C04E C015 118.0(5) . . ?
C04Q C04E C041 121.1(5) . . ?
C03K C04F H04F 119.5 . . ?
C05W C04F C03K 121.0(5) . . ?
C05W C04F H04F 119.5 . . ?
C044 C04G H04G 119.6 . . ?
C05Z C04G C044 120.9(6) . . ?
C05Z C04G H04G 119.6 . . ?
C02I C04H H04H 120.0 . . ?
C05E C04H C02I 120.0(5) . . ?
C05E C04H H04H 120.0 . . ?
C02A C04I H04I 121.2 . . ?
C02A C04I C05V 117.5(5) . . ?
C05V C04I H04I 121.2 . . ?
C02H C04J H04A 109.5 . . ?
C02H C04J H04B 109.5 . . ?
C02H C04J H04C 109.5 . . ?
H04A C04J H04B 109.5 . . ?
H04A C04J H04C 109.5 . . ?
H04B C04J H04C 109.5 . . ?
C03J C04K H04K 119.9 . . ?
C064 C04K C03J 120.1(5) . . ?
C064 C04K H04K 119.9 . . ?
C06A C04L C02U 124.8(6) . . ?
C06A C04L C06M 116.7(6) . . ?
C06M C04L C02U 118.5(5) . . ?
C03P C04M H04M 120.3 . . ?
C04V C04M C03P 119.5(6) . . ?
C04V C04M H04M 120.3 . . ?
C01G C04N C02A 114.4(4) . . ?
C04S C04N C01G 122.9(4) . . ?
C04S C04N C02A 122.6(5) . . ?
C02E C04O H04O 119.7 . . ?
C03P C04O C02E 120.6(5) . . ?
C03P C04O H04O 119.7 . . ?
C027 C04P C05M 122.1(4) . . ?
C02M C04P C027 117.9(5) . . ?
C02M C04P C05M 120.0(5) . . ?
C04E C04Q H04Q 120.6 . . ?
C055 C04Q C04E 118.9(5) . . ?
C055 C04Q H04Q 120.6 . . ?
C06B C04R C041 119.1(5) . . ?
C06B C04R C06K 118.6(6) . . ?
C06K C04R C041 122.3(6) . . ?
C04N C04S C03T 115.6(5) . . ?
C053 C04S C03T 127.7(5) . . ?
C053 C04S C04N 116.8(5) . . ?
C036 C04T H04T 119.7 . . ?
C036 C04T C06F 120.6(5) . . ?
C06F C04T H04T 119.7 . . ?
C014 C04U H04U 119.2 . . ?
C047 C04U C014 121.6(4) . . ?
C047 C04U H04U 119.2 . . ?
C038 C04V H04V 120.0 . . ?
C04M C04V C038 120.0(5) . . ?
C04M C04V H04V 120.0 . . ?
C02F C04W C062 121.6(4) . . ?
C045 C04W C02F 117.6(5) . . ?
C045 C04W C062 120.8(5) . . ?
C03K C04X H04X 119.7 . . ?
C040 C04X C03K 120.6(5) . . ?
C040 C04X H04X 119.7 . . ?
C02V C04Y H04Y 119.4 . . ?
C05J C04Y C02V 121.2(5) . . ?
C05J C04Y H04Y 119.4 . . ?
C02X C04Z H04Z 120.9 . . ?
C02X C04Z C05J 118.2(5) . . ?
C05J C04Z H04Z 120.9 . . ?
C02C C050 H050 119.4 . . ?
C02C C050 C066 121.3(5) . . ?
C066 C050 H050 119.4 . . ?
C046 C051 H051 119.7 . . ?
C046 C051 C05S 120.5(6) . . ?
C05S C051 H051 119.7 . . ?
C01K C052 H052 119.6 . . ?
C06C C052 C01K 120.8(5) . . ?
C06C C052 H052 119.6 . . ?
C04S C053 H053 119.8 . . ?
C05V C053 C04S 120.4(5) . . ?
C05V C053 H053 119.8 . . ?
C03U C054 H054 119.6 . . ?
C03U C054 C05X 120.7(6) . . ?
C05X C054 H054 119.6 . . ?
F00V C055 C04Q 116.9(5) . . ?
C03L C055 F00V 119.5(5) . . ?
C03L C055 C04Q 123.6(5) . . ?
C02O C056 H056 119.3 . . ?
C05Q C056 C02O 121.3(6) . . ?
C05Q C056 H056 119.3 . . ?
C033 C057 H057 119.4 . . ?
C033 C057 C06G 121.2(5) . . ?
C06G C057 H057 119.4 . . ?
C02G C058 H058 119.9 . . ?
C03R C058 C02G 120.1(5) . . ?
C03R C058 H058 119.9 . . ?
C042 C059 H059 119.7 . . ?
C061 C059 C042 120.6(6) . . ?
C061 C059 H059 119.7 . . ?
C03D C05A H05D 120.1 . . ?
C04C C05A C03D 119.7(5) . . ?
C04C C05A H05D 120.1 . . ?
C026 C05B H05H 119.6 . . ?
C05D C05B C026 120.8(6) . . ?
C05D C05B H05H 119.6 . . ?
C02V C05C H05I 120.0 . . ?
C05H C05C C02V 120.1(5) . . ?
C05H C05C H05I 120.0 . . ?
C05B C05D H05J 120.1 . . ?
C05B C05D C05Q 119.8(5) . . ?
C05Q C05D H05J 120.1 . . ?
C048 C05E H05E 118.8 . . ?
C04H C05E C048 122.5(5) . . ?
C04H C05E H05E 118.8 . . ?
C03V C05F H05F 119.6 . . ?
C03V C05F C068 120.7(5) . . ?
C068 C05F H05F 119.6 . . ?
C044 C05G H05G 119.7 . . ?
C044 C05G C06J 120.7(5) . . ?
C06J C05G H05G 119.7 . . ?
C03Y C05H H05L 118.6 . . ?
C05C C05H C03Y 122.7(5) . . ?
C05C C05H H05L 118.6 . . ?
Cl0D C05I H3AA 109.2 . . ?
Cl0D C05I H 109.2 . . ?
Cl0F C05I Cl0D 112.2(3) . . ?
Cl0F C05I H3AA 109.2 . . ?
Cl0F C05I H 109.2 . . ?
H3AA C05I H 107.9 . . ?
C04Y C05J C04Z 121.9(5) . . ?
C04Y C05J H05M 119.1 . . ?
C04Z C05J H05M 119.1 . . ?
C03U C05K H05K 119.8 . . ?
C03U C05K C05R 120.3(6) . . ?
C05R C05K H05K 119.8 . . ?
C024 C05L H05A 109.5 . . ?
C024 C05L H05B 109.5 . . ?
C024 C05L H05C 109.5 . . ?
H05A C05L H05B 109.5 . . ?
H05A C05L H05C 109.5 . . ?
H05B C05L H05C 109.5 . . ?
C04P C05M H05P 109.5 . . ?
C04P C05M H05Q 109.5 . . ?
C04P C05M H05Y 109.5 . . ?
H05P C05M H05Q 109.5 . . ?
H05P C05M H05Y 109.5 . . ?
H05Q C05M H05Y 109.5 . . ?
C01W C05N H05N 119.9 . . ?
C01W C05N C060 120.1(6) . . ?
C060 C05N H05N 119.9 . . ?
C03Z C05O H05O 119.5 . . ?
C05U C05O C03Z 121.1(5) . . ?
C05U C05O H05O 119.5 . . ?
C029 C05P H05 119.8 . . ?
C029 C05P C05Y 120.3(5) . . ?
C05Y C05P H05 119.8 . . ?
C056 C05Q C05D 119.5(6) . . ?
C056 C05Q H1AA 120.3 . . ?
C05D C05Q H1AA 120.3 . . ?
C05K C05R H05R 120.3 . . ?
C06D C05R C05K 119.5(6) . . ?
C06D C05R H05R 120.3 . . ?
C051 C05S H05S 120.1 . . ?
C061 C05S C051 119.7(6) . . ?
C061 C05S H05S 120.1 . . ?
C02J C05T H05T 119.7 . . ?
C069 C05T C02J 120.7(6) . . ?
C069 C05T H05T 119.7 . . ?
C05O C05U H05U 120.7 . . ?
C05O C05U C06L 118.6(6) . . ?
C06L C05U H05U 120.7 . . ?
C04I C05V H05V 118.4 . . ?
C053 C05V C04I 123.3(5) . . ?
C053 C05V H05V 118.4 . . ?
C02S C05W H05W 118.8 . . ?
C04F C05W C02S 122.5(5) . . ?
C04F C05W H05W 118.8 . . ?
C054 C05X H05X 120.2 . . ?
C06D C05X C054 119.5(6) . . ?
C06D C05X H05X 120.2 . . ?
C05P C05Y H2AA 120.4 . . ?
C06E C05Y C05P 119.3(6) . . ?
C06E C05Y H2AA 120.4 . . ?
C04G C05Z H05Z 119.8 . . ?
C06N C05Z C04G 120.4(5) . . ?
C06N C05Z H05Z 119.8 . . ?
C05N C060 H060 119.9 . . ?
C069 C060 C05N 120.1(6) . . ?
C069 C060 H060 119.9 . . ?
C059 C061 C05S 119.9(5) . . ?
C059 C061 H061 120.1 . . ?
C05S C061 H061 120.1 . . ?
C04W C062 H06A 109.5 . . ?
C04W C062 H06B 109.5 . . ?
C04W C062 H06C 109.5 . . ?
H06A C062 H06B 109.5 . . ?
H06A C062 H06C 109.5 . . ?
H06B C062 H06C 109.5 . . ?
C03G C063 H063 120.3 . . ?
C068 C063 C03G 119.5(5) . . ?
C068 C063 H063 120.3 . . ?
C04K C064 H064 120.4 . . ?
C066 C064 C04K 119.3(6) . . ?
C066 C064 H064 120.4 . . ?
C02Z C065 H065 120.1 . . ?
C06F C065 C02Z 119.8(5) . . ?
C06F C065 H065 120.1 . . ?
C050 C066 H066 119.8 . . ?
C064 C066 C050 120.4(6) . . ?
C064 C066 H066 119.8 . . ?
C04D C067 H067 119.9 . . ?
C06L C067 C04D 120.2(5) . . ?
C06L C067 H067 119.9 . . ?
C05F C068 H068 120.3 . . ?
C063 C068 C05F 119.4(6) . . ?
C063 C068 H068 120.3 . . ?
C05T C069 C060 119.7(5) . . ?
C05T C069 H069 120.2 . . ?
C060 C069 H069 120.2 . . ?
C04L C06A H06E 119.0 . . ?
C04L C06A C06H 122.0(6) . . ?
C06H C06A H06E 119.0 . . ?
C04R C06B H06I 119.4 . . ?
C06R C06B C04R 121.2(6) . . ?
C06R C06B H06I 119.4 . . ?
C052 C06C H06F 120.3 . . ?
C052 C06C C06G 119.5(5) . . ?
C06G C06C H06F 120.3 . . ?
C05R C06D H06D 119.6 . . ?
C05X C06D C05R 120.8(5) . . ?
C05X C06D H06D 119.6 . . ?
C02W C06E H06T 119.2 . . ?
C05Y C06E C02W 121.6(5) . . ?
C05Y C06E H06T 119.2 . . ?
C04T C06F H06U 120.1 . . ?
C065 C06F C04T 119.8(6) . . ?
C065 C06F H06U 120.1 . . ?
C057 C06G C06C 120.0(6) . . ?
C057 C06G H06G 120.0 . . ?
C06C C06G H06G 120.0 . . ?
C06A C06H H06H 119.9 . . ?
C06O C06H C06A 120.2(6) . . ?
C06O C06H H06H 119.9 . . ?
Cl0E C06I H06V 109.1 . . ?
Cl0E C06I H06W 109.1 . . ?
Cl0G C06I Cl0E 112.7(4) . . ?
Cl0G C06I H06V 109.1 . . ?
Cl0G C06I H06W 109.1 . . ?
H06V C06I H06W 107.8 . . ?
C05G C06J H06J 119.9 . . ?
C06N C06J C05G 120.1(6) . . ?
C06N C06J H06J 119.9 . . ?
C04R C06K H06K 119.7 . . ?
C06Q C06K C04R 120.6(7) . . ?
C06Q C06K H06K 119.7 . . ?
C05U C06L H06L 119.5 . . ?
C067 C06L C05U 121.0(6) . . ?
C067 C06L H06L 119.5 . . ?
C04L C06M H06M 118.8 . . ?
C06P C06M C04L 122.3(6) . . ?
C06P C06M H06M 118.8 . . ?
C05Z C06N C06J 119.9(6) . . ?
C05Z C06N H06N 120.0 . . ?
C06J C06N H06N 120.0 . . ?
C06H C06O H06O 119.9 . . ?
C06H C06O C06P 120.2(7) . . ?
C06P C06O H06O 119.9 . . ?
C06M C06P C06O 118.4(7) . . ?
C06M C06P H06P 120.8 . . ?
C06O C06P H06P 120.8 . . ?
C06K C06Q H06Q 120.0 . . ?
C06K C06Q C06S 120.0(7) . . ?
C06S C06Q H06Q 120.0 . . ?
C06B C06R H06R 120.5 . . ?
C06B C06R C06S 119.0(7) . . ?
C06S C06R H06R 120.5 . . ?
C06Q C06S C06R 120.5(7) . . ?
C06Q C06S H06S 119.7 . . ?
C06R C06S H06S 119.7 . . ?
Cl0H C1 H1A 109.6 . . ?
Cl0H C1 H1B 109.6 . . ?
Cl1 C1 Cl0H 110.3(6) . . ?
Cl1 C1 H1A 109.6 . . ?
Cl1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
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 Cl09 2.2688(11) . ?
Pd01 Cl0A 2.2776(13) . ?
Pd01 N00S 2.034(4) . ?
Pd01 N00U 2.050(4) . ?
Pd02 Cl05 2.2700(11) . ?
Pd02 Cl07 2.2770(13) . ?
Pd02 N00R 2.045(4) . ?
Pd02 N00X 2.042(4) . ?
Pd03 Cl08 2.2755(12) . ?
Pd03 Cl0C 2.2664(12) . ?
Pd03 N00T 2.032(4) . ?
Pd03 N00W 2.048(4) . ?
Pd04 Cl06 2.2737(12) . ?
Pd04 Cl0B 2.2739(12) . ?
Pd04 N00P 2.042(4) . ?
Pd04 N00Q 2.048(4) . ?
Cl0D C05I 1.761(6) . ?
Cl0E C06I 1.767(6) . ?
Cl0F C05I 1.760(6) . ?
Cl0G C06I 1.746(5) . ?
Cl0H C1 1.789(8) . ?
F00I C02P 1.359(5) . ?
F00J C04B 1.366(5) . ?
F00K C02L 1.363(5) . ?
F00L C03H 1.366(5) . ?
F00M C032 1.364(5) . ?
F00N C035 1.368(5) . ?
F00O C02R 1.372(5) . ?
N00P C00Y 1.284(6) . ?
N00P C00Z 1.439(6) . ?
N00Q C010 1.287(6) . ?
N00Q C027 1.445(6) . ?
N00R C012 1.450(5) . ?
N00R C018 1.286(6) . ?
N00S C021 1.442(5) . ?
N00S C022 1.274(6) . ?
N00T C013 1.286(6) . ?
N00T C015 1.451(6) . ?
N00U C023 1.289(6) . ?
N00U C02F 1.441(6) . ?
F00V C055 1.357(5) . ?
N00W C011 1.275(6) . ?
N00W C03Q 1.467(5) . ?
N00X C01J 1.284(6) . ?
N00X C028 1.447(6) . ?
C00Y C010 1.511(6) . ?
C00Y C02Y 1.458(7) . ?
C00Z C01Q 1.389(7) . ?
C00Z C01V 1.402(7) . ?
C010 C02X 1.458(7) . ?
C011 C013 1.505(6) . ?
C011 C020 1.461(7) . ?
C012 C01F 1.397(7) . ?
C012 C01O 1.391(7) . ?
C013 C03W 1.457(7) . ?
C014 C01E 1.515(7) . ?
C014 C02G 1.403(6) . ?
C014 C04U 1.397(7) . ?
C015 C017 1.391(7) . ?
C015 C04E 1.390(7) . ?
C016 C018 1.456(7) . ?
C016 C02S 1.384(7) . ?
C016 C034 1.423(6) . ?
C017 C03L 1.406(7) . ?
C017 C03N 1.488(8) . ?
C018 C01J 1.505(6) . ?
C019 C029 1.402(7) . ?
C019 C02D 1.510(8) . ?
C019 C02W 1.391(7) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.388(6) . ?
C01A C04B 1.377(7) . ?
C01B H01B 0.9300 . ?
C01B C02K 1.392(6) . ?
C01B C032 1.377(7) . ?
C01C H01C 0.9300 . ?
C01C C024 1.395(6) . ?
C01C C03H 1.366(7) . ?
C01D C01P 1.386(6) . ?
C01D C028 1.395(7) . ?
C01D C03X 1.503(7) . ?
C01E H01E 0.9800 . ?
C01E C01R 1.533(7) . ?
C01E C02C 1.515(7) . ?
C01F C01T 1.536(7) . ?
C01G C01S 1.371(6) . ?
C01G C022 1.461(7) . ?
C01G C04N 1.417(7) . ?
C01H H01H 0.9300 . ?
C01H C01I 1.391(7) . ?
C01H C03D 1.387(7) . ?
C01I C02D 1.533(7) . ?
C01I C03E 1.387(6) . ?
C01J C01N 1.452(7) . ?
C01K H01K 0.9300 . ?
C01K C033 1.401(6) . ?
C01K C052 1.383(7) . ?
C01M C020 1.415(6) . ?
C01M C02I 1.393(7) . ?
C01M C03W 1.426(6) . ?
C01N C034 1.422(7) . ?
C01N C03A 1.383(6) . ?
C01O C03M 1.502(7) . ?
C01O C043 1.394(6) . ?
C01P H01P 0.9300 . ?
C01P C035 1.367(7) . ?
C01Q C02N 1.388(6) . ?
C01Q C03B 1.502(7) . ?
C01R C021 1.384(7) . ?
C01R C031 1.398(6) . ?
C01S H01S 0.9300 . ?
C01S C03S 1.414(7) . ?
C01T H01T 0.9800 . ?
C01T C033 1.531(7) . ?
C01T C046 1.533(7) . ?
C01U H01U 0.9300 . ?
C01U C02H 1.400(6) . ?
C01U C02P 1.365(7) . ?
C01V C025 1.396(6) . ?
C01V C02D 1.521(7) . ?
C01W C02J 1.384(8) . ?
C01W C03I 1.529(7) . ?
C01W C05N 1.393(8) . ?
C01X C02V 1.394(7) . ?
C01X C02X 1.418(7) . ?
C01X C02Y 1.413(7) . ?
C01Y C02Q 1.526(7) . ?
C01Y C02Z 1.394(6) . ?
C01Y C036 1.392(7) . ?
C01Z H01Z 0.9300 . ?
C01Z C02T 1.375(7) . ?
C01Z C03O 1.410(7) . ?
C020 C03O 1.377(6) . ?
C021 C024 1.393(6) . ?
C022 C023 1.500(6) . ?
C023 C02A 1.459(7) . ?
C024 C05L 1.497(7) . ?
C025 H025 0.9300 . ?
C025 C02R 1.371(7) . ?
C026 H026 0.9300 . ?
C026 C02O 1.384(7) . ?
C026 C05B 1.403(7) . ?
C027 C03C 1.387(7) . ?
C027 C04P 1.403(7) . ?
C028 C04A 1.396(7) . ?
C029 H029 0.9300 . ?
C029 C05P 1.381(8) . ?
C02A C04I 1.383(7) . ?
C02A C04N 1.426(6) . ?
C02B C039 1.392(6) . ?
C02B C03I 1.541(6) . ?
C02B C03Q 1.373(7) . ?
C02C C03J 1.388(7) . ?
C02C C050 1.381(7) . ?
C02D H02D 0.9800 . ?
C02E C02U 1.517(7) . ?
C02E C038 1.390(7) . ?
C02E C04O 1.398(7) . ?
C02F C02K 1.397(7) . ?
C02F C04W 1.396(7) . ?
C02G H02G 0.9300 . ?
C02G C058 1.387(7) . ?
C02H C03Q 1.400(7) . ?
C02H C04J 1.495(7) . ?
C02I C02T 1.411(6) . ?
C02I C04H 1.430(7) . ?
C02J H02J 0.9300 . ?
C02J C05T 1.393(7) . ?
C02K C049 1.516(7) . ?
C02L C02M 1.377(7) . ?
C02L C03F 1.368(7) . ?
C02M H02M 0.9300 . ?
C02M C04P 1.387(6) . ?
C02N H02N 0.9300 . ?
C02N C02R 1.370(8) . ?
C02O C02Q 1.532(7) . ?
C02O C056 1.389(8) . ?
C02P C039 1.373(7) . ?
C02Q H02Q 0.9800 . ?
C02Q C03C 1.521(7) . ?
C02S H02S 0.9300 . ?
C02S C05W 1.411(8) . ?
C02T H02T 0.9300 . ?
C02U H02U 0.9800 . ?
C02U C04A 1.519(7) . ?
C02U C04L 1.526(8) . ?
C02V C04Y 1.412(7) . ?
C02V C05C 1.420(7) . ?
C02W H02W 0.9300 . ?
C02W C06E 1.392(8) . ?
C02X C04Z 1.380(7) . ?
C02Y C03Y 1.388(6) . ?
C02Z H02Z 0.9300 . ?
C02Z C065 1.391(8) . ?
C030 H030 0.9300 . ?
C030 C035 1.374(7) . ?
C030 C04A 1.397(6) . ?
C031 H031 0.9300 . ?
C031 C03H 1.374(7) . ?
C032 C045 1.364(7) . ?
C033 C057 1.380(7) . ?
C034 C03K 1.402(7) . ?
C036 H036 0.9300 . ?
C036 C04T 1.375(7) . ?
C037 C03G 1.381(7) . ?
C037 C03I 1.517(7) . ?
C037 C03V 1.400(6) . ?
C038 H038 0.9300 . ?
C038 C04V 1.387(8) . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C040 1.411(7) . ?
C03B H03Q 0.9600 . ?
C03B H03U 0.9600 . ?
C03B H03W 0.9600 . ?
C03C C03F 1.398(6) . ?
C03D H03X 0.9300 . ?
C03D C05A 1.377(7) . ?
C03E H03Y 0.9300 . ?
C03E C04C 1.394(7) . ?
C03F H03 0.9300 . ?
C03G H03H 0.9300 . ?
C03G C063 1.386(8) . ?
C03I H03I 0.9800 . ?
C03J H03J 0.9300 . ?
C03J C04K 1.384(8) . ?
C03K C04F 1.420(7) . ?
C03K C04X 1.423(7) . ?
C03L H03L 0.9300 . ?
C03L C055 1.354(8) . ?
C03M H03B 0.9600 . ?
C03M H03C 0.9600 . ?
C03M H03D 0.9600 . ?
C03N H03K 0.9600 . ?
C03N H03M 0.9600 . ?
C03N H03N 0.9600 . ?
C03O H03O 0.9300 . ?
C03P H03P 0.9300 . ?
C03P C04M 1.388(7) . ?
C03P C04O 1.386(8) . ?
C03R H03R 0.9300 . ?
C03R C047 1.390(7) . ?
C03R C058 1.386(7) . ?
C03S H03S 0.9300 . ?
C03S C03T 1.352(7) . ?
C03T H03T 0.9300 . ?
C03T C04S 1.423(7) . ?
C03U C049 1.534(7) . ?
C03U C054 1.377(8) . ?
C03U C05K 1.391(7) . ?
C03V H03V 0.9300 . ?
C03V C05F 1.369(8) . ?
C03W C048 1.378(7) . ?
C03X H03E 0.9600 . ?
C03X H03F 0.9600 . ?
C03X H03G 0.9600 . ?
C03Y H0AA 0.9300 . ?
C03Y C05H 1.399(7) . ?
C03Z H03Z 0.9300 . ?
C03Z C04D 1.386(7) . ?
C03Z C05O 1.387(8) . ?
C040 H040 0.9300 . ?
C040 C04X 1.364(7) . ?
C041 H041 0.9800 . ?
C041 C04D 1.515(7) . ?
C041 C04E 1.534(7) . ?
C041 C04R 1.519(8) . ?
C042 H042 0.9300 . ?
C042 C046 1.387(7) . ?
C042 C059 1.394(7) . ?
C043 H043 0.9300 . ?
C043 C04B 1.350(7) . ?
C044 C049 1.526(7) . ?
C044 C04G 1.404(7) . ?
C044 C05G 1.393(8) . ?
C045 H045 0.9300 . ?
C045 C04W 1.389(6) . ?
C046 C051 1.382(8) . ?
C047 H047 0.9300 . ?
C047 C04U 1.388(7) . ?
C048 H048 0.9300 . ?
C048 C05E 1.411(7) . ?
C049 H049 0.9800 . ?
C04C H04D 0.9300 . ?
C04C C05A 1.377(7) . ?
C04D C067 1.403(7) . ?
C04E C04Q 1.390(7) . ?
C04F H04F 0.9300 . ?
C04F C05W 1.359(7) . ?
C04G H04G 0.9300 . ?
C04G C05Z 1.380(8) . ?
C04H H04H 0.9300 . ?
C04H C05E 1.375(7) . ?
C04I H04I 0.9300 . ?
C04I C05V 1.410(7) . ?
C04J H04A 0.9600 . ?
C04J H04B 0.9600 . ?
C04J H04C 0.9600 . ?
C04K H04K 0.9300 . ?
C04K C064 1.378(8) . ?
C04L C06A 1.377(8) . ?
C04L C06M 1.408(8) . ?
C04M H04M 0.9300 . ?
C04M C04V 1.380(8) . ?
C04N C04S 1.404(7) . ?
C04O H04O 0.9300 . ?
C04P C05M 1.511(7) . ?
C04Q H04Q 0.9300 . ?
C04Q C055 1.367(8) . ?
C04R C06B 1.392(8) . ?
C04R C06K 1.395(8) . ?
C04S C053 1.405(7) . ?
C04T H04T 0.9300 . ?
C04T C06F 1.382(7) . ?
C04U H04U 0.9300 . ?
C04V H04V 0.9300 . ?
C04W C062 1.506(7) . ?
C04X H04X 0.9300 . ?
C04Y H04Y 0.9300 . ?
C04Y C05J 1.374(8) . ?
C04Z H04Z 0.9300 . ?
C04Z C05J 1.416(8) . ?
C050 H050 0.9300 . ?
C050 C066 1.380(9) . ?
C051 H051 0.9300 . ?
C051 C05S 1.399(7) . ?
C052 H052 0.9300 . ?
C052 C06C 1.364(8) . ?
C053 H053 0.9300 . ?
C053 C05V 1.377(7) . ?
C054 H054 0.9300 . ?
C054 C05X 1.402(7) . ?
C056 H056 0.9300 . ?
C056 C05Q 1.381(7) . ?
C057 H057 0.9300 . ?
C057 C06G 1.385(7) . ?
C058 H058 0.9300 . ?
C059 H059 0.9300 . ?
C059 C061 1.376(9) . ?
C05A H05D 0.9300 . ?
C05B H05H 0.9300 . ?
C05B C05D 1.371(8) . ?
C05C H05I 0.9300 . ?
C05C C05H 1.378(7) . ?
C05D H05J 0.9300 . ?
C05D C05Q 1.387(8) . ?
C05E H05E 0.9300 . ?
C05F H05F 0.9300 . ?
C05F C068 1.386(8) . ?
C05G H05G 0.9300 . ?
C05G C06J 1.394(8) . ?
C05H H05L 0.9300 . ?
C05I H3AA 0.9700 . ?
C05I H 0.9700 . ?
C05J H05M 0.9300 . ?
C05K H05K 0.9300 . ?
C05K C05R 1.398(7) . ?
C05L H05A 0.9600 . ?
C05L H05B 0.9600 . ?
C05L H05C 0.9600 . ?
C05M H05P 0.9600 . ?
C05M H05Q 0.9600 . ?
C05M H05Y 0.9600 . ?
C05N H05N 0.9300 . ?
C05N C060 1.398(7) . ?
C05O H05O 0.9300 . ?
C05O C05U 1.377(8) . ?
C05P H05 0.9300 . ?
C05P C05Y 1.386(7) . ?
C05Q H1AA 0.9300 . ?
C05R H05R 0.9300 . ?
C05R C06D 1.382(9) . ?
C05S H05S 0.9300 . ?
C05S C061 1.380(8) . ?
C05T H05T 0.9300 . ?
C05T C069 1.378(8) . ?
C05U H05U 0.9300 . ?
C05U C06L 1.389(8) . ?
C05V H05V 0.9300 . ?
C05W H05W 0.9300 . ?
C05X H05X 0.9300 . ?
C05X C06D 1.371(8) . ?
C05Y H2AA 0.9300 . ?
C05Y C06E 1.364(8) . ?
C05Z H05Z 0.9300 . ?
C05Z C06N 1.376(9) . ?
C060 H060 0.9300 . ?
C060 C069 1.379(9) . ?
C061 H061 0.9300 . ?
C062 H06A 0.9600 . ?
C062 H06B 0.9600 . ?
C062 H06C 0.9600 . ?
C063 H063 0.9300 . ?
C063 C068 1.381(7) . ?
C064 H064 0.9300 . ?
C064 C066 1.373(8) . ?
C065 H065 0.9300 . ?
C065 C06F 1.377(8) . ?
C066 H066 0.9300 . ?
C067 H067 0.9300 . ?
C067 C06L 1.386(8) . ?
C068 H068 0.9300 . ?
C069 H069 0.9300 . ?
C06A H06E 0.9300 . ?
C06A C06H 1.383(9) . ?
C06B H06I 0.9300 . ?
C06B C06R 1.383(9) . ?
C06C H06F 0.9300 . ?
C06C C06G 1.389(7) . ?
C06D H06D 0.9300 . ?
C06E H06T 0.9300 . ?
C06F H06U 0.9300 . ?
C06G H06G 0.9300 . ?
C06H H06H 0.9300 . ?
C06H C06O 1.369(9) . ?
C06I H06V 0.9700 . ?
C06I H06W 0.9700 . ?
C06J H06J 0.9300 . ?
C06J C06N 1.379(8) . ?
C06K H06K 0.9300 . ?
C06K C06Q 1.379(9) . ?
C06L H06L 0.9300 . ?
C06M H06M 0.9300 . ?
C06M C06P 1.382(9) . ?
C06N H06N 0.9300 . ?
C06O H06O 0.9300 . ?
C06O C06P 1.399(9) . ?
C06P H06P 0.9300 . ?
C06Q H06Q 0.9300 . ?
C06Q C06S 1.380(10) . ?
C06R H06R 0.9300 . ?
C06R C06S 1.392(9) . ?
C06S H06S 0.9300 . ?
Cl1 C1 1.639(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
