#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:50:50 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711340.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_7711340
loop_
_publ_author_name
'Santamaría, Nazaret'
'Velasco, Clara'
'Marín, Mario'
'Maya, Celia'
'Nicasio, M. Carmen'
_publ_section_title
;
 LPdCl2(amine) Complexes Supported by Terphenyl Phosphanes: Applications
 in Aryl Amination Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01354A
_journal_year                    2022
_chemical_formula_moiety         'C28 H36 Cl2 N O P Pd, C H2 Cl2'
_chemical_formula_sum            'C29 H38 Cl4 N O P Pd'
_chemical_formula_weight         695.77
_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     direct
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.717(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6446(16)
_cell_length_b                   22.8590(14)
_cell_length_c                   11.6653(7)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.33
_cell_volume                     6125.2(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            138141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         24.560
_diffrn_reflns_theta_min         1.566
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8416.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         20727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+3.3961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13545
_reflns_number_total             20727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01354a2.cif
_cod_data_source_block           cla0621a
_cod_database_code               7711340
_shelx_shelxl_version_number     2018/3
_audit_contact_author
;
        Celia M. Maya
        Departamento de Qímica Inorgánica
        Universidad de Sevilla
        Apdo 1203
        41071 SEVILLA
        Spain
;
_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   0.919
_shelx_estimated_absorpt_t_min   0.892
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C57)=Sof(H57B)=Sof(H57A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B),
 C57(H57B,H57A), C57A(H57C,H57D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C45(H45),
  C46(H46), C47(H47)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd2 Pd 0.00474(2) 0.65081(2) 0.38095(2) 0.01224(5) Uani 1 1 d . . . . .
Cl4 Cl -0.05543(3) 0.72006(3) 0.27191(6) 0.01712(14) Uani 1 1 d . . . . .
Cl3 Cl 0.06708(3) 0.58906(3) 0.50901(6) 0.01814(14) Uani 1 1 d . . . . .
P2 P 0.07995(3) 0.67516(3) 0.30378(6) 0.01193(14) Uani 1 1 d . . . . .
Pd1 Pd 0.48952(2) 0.36237(2) 0.88083(2) 0.01618(6) Uani 1 1 d . . . . .
P1 P 0.41685(3) 0.33137(3) 0.73261(6) 0.01444(15) Uani 1 1 d . . . . .
Cl1 Cl 0.55029(3) 0.28844(3) 0.84839(6) 0.02010(15) Uani 1 1 d . . . . .
Cl2 Cl 0.42705(3) 0.43087(4) 0.93178(6) 0.02273(16) Uani 1 1 d . . . . .
C1 C 0.38404(11) 0.38844(12) 0.6252(2) 0.0134(5) Uani 1 1 d . . . . .
C6 C 0.42239(11) 0.42542(13) 0.5829(2) 0.0150(5) Uani 1 1 d . . . . .
C8 C 0.26053(11) 0.30853(14) 0.5414(3) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.27764(11) 0.35807(13) 0.6112(2) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.32331(11) 0.39751(13) 0.5839(2) 0.0164(6) Uani 1 1 d . . . . .
C12 C 0.25002(12) 0.37308(15) 0.7015(3) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.21951(12) 0.27098(15) 0.5705(3) 0.0260(7) Uani 1 1 d . . . . .
H9 H 0.209035 0.236985 0.526810 0.031 Uiso 1 1 calc R U . . .
C4 C 0.34139(13) 0.48207(15) 0.4729(3) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.327210 0.513977 0.425287 0.033 Uiso 1 1 calc R U . . .
C5 C 0.40089(12) 0.47210(14) 0.5094(3) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.426630 0.496995 0.484261 0.028 Uiso 1 1 calc R U . . .
C3 C 0.30360(12) 0.44392(15) 0.5085(3) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.263719 0.449525 0.481012 0.031 Uiso 1 1 calc R U . . .
C11 C 0.20870(12) 0.33430(16) 0.7262(3) 0.0258(7) Uani 1 1 d . . . . .
H11 H 0.190520 0.342954 0.786620 0.031 Uiso 1 1 calc R U . . .
C10 C 0.19444(12) 0.28328(16) 0.6621(3) 0.0298(8) Uani 1 1 d . . . . .
H10 H 0.167815 0.257337 0.681250 0.036 Uiso 1 1 calc R U . . .
C14 C 0.26460(14) 0.42862(17) 0.7701(3) 0.0332(8) Uani 1 1 d . . . . .
H14A H 0.305621 0.429739 0.805414 0.050 Uiso 1 1 calc R U . . .
H14B H 0.243402 0.430296 0.830724 0.050 Uiso 1 1 calc R U . . .
H14C H 0.254141 0.461459 0.718056 0.050 Uiso 1 1 calc R U . . .
C13 C 0.28332(13) 0.29603(16) 0.4342(3) 0.0291(8) Uani 1 1 d . . . . .
H13A H 0.258826 0.314670 0.366662 0.044 Uiso 1 1 calc R U . . .
H13B H 0.283444 0.254559 0.421336 0.044 Uiso 1 1 calc R U . . .
H13C H 0.322262 0.310877 0.446160 0.044 Uiso 1 1 calc R U . . .
C19 C 0.56570(12) 0.35933(13) 0.5599(2) 0.0182(6) Uani 1 1 d . . . . .
H19 H 0.579039 0.330941 0.515617 0.022 Uiso 1 1 calc R U . . .
C20 C 0.50639(11) 0.37248(13) 0.5356(2) 0.0145(5) Uani 1 1 d . . . . .
C21 C 0.50800(13) 0.49741(14) 0.7532(3) 0.0224(6) Uani 1 1 d . . . . .
H21A H 0.535331 0.503327 0.827478 0.034 Uiso 1 1 calc R U . . .
H21B H 0.470098 0.490019 0.766448 0.034 Uiso 1 1 calc R U . . .
H21C H 0.506602 0.531773 0.705259 0.034 Uiso 1 1 calc R U . . .
C22 C 0.46597(12) 0.34447(14) 0.4289(2) 0.0194(6) Uani 1 1 d . . . . .
H22A H 0.462430 0.369612 0.361645 0.029 Uiso 1 1 calc R U . . .
H22B H 0.428309 0.338678 0.444603 0.029 Uiso 1 1 calc R U . . .
H22C H 0.481652 0.307419 0.413012 0.029 Uiso 1 1 calc R U . . .
C17 C 0.58527(11) 0.43161(14) 0.7116(2) 0.0191(6) Uani 1 1 d . . . . .
H17 H 0.612033 0.451931 0.769136 0.023 Uiso 1 1 calc R U . . .
C18 C 0.60472(12) 0.38791(14) 0.6488(3) 0.0200(6) Uani 1 1 d . . . . .
H18 H 0.643934 0.377828 0.666291 0.024 Uiso 1 1 calc R U . . .
C16 C 0.52679(12) 0.44583(13) 0.6909(2) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.48659(11) 0.41355(13) 0.6060(2) 0.0144(5) Uani 1 1 d . . . . .
N1 N 0.55124(10) 0.38901(12) 1.0367(2) 0.0211(5) Uani 1 1 d . . . . .
H1 H 0.535939 0.425050 1.063424 0.025 Uiso 1 1 calc R U . . .
C25 C 0.55244(12) 0.34483(16) 1.1304(3) 0.0268(7) Uani 1 1 d . . . . .
H25A H 0.563820 0.307261 1.104381 0.032 Uiso 1 1 calc R U . . .
H25B H 0.513664 0.340743 1.143744 0.032 Uiso 1 1 calc R U . . .
C28 C 0.61094(12) 0.40247(15) 1.0269(3) 0.0256(7) Uani 1 1 d . . . . .
H28A H 0.609870 0.435238 0.973597 0.031 Uiso 1 1 calc R U . . .
H28B H 0.626680 0.368995 0.993829 0.031 Uiso 1 1 calc R U . . .
C27 C 0.65022(13) 0.41730(16) 1.1455(3) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.689395 0.424333 1.136569 0.034 Uiso 1 1 calc R U . . .
H27B H 0.636506 0.452803 1.175634 0.034 Uiso 1 1 calc R U . . .
C26 C 0.59454(13) 0.36176(18) 1.2453(3) 0.0320(8) Uani 1 1 d . . . . .
H26A H 0.581090 0.397283 1.275877 0.038 Uiso 1 1 calc R U . . .
H26B H 0.595789 0.330987 1.303141 0.038 Uiso 1 1 calc R U . . .
C30 C 0.07363(11) 0.57433(13) 0.1651(2) 0.0166(6) Uani 1 1 d . . . . .
C29 C 0.11213(11) 0.61300(12) 0.2405(2) 0.0131(5) Uani 1 1 d . . . . .
C43 C 0.21923(11) 0.64184(12) 0.3289(2) 0.0139(5) Uani 1 1 d . . . . .
C34 C 0.17228(11) 0.60073(13) 0.2665(2) 0.0158(6) Uani 1 1 d . . . . .
C45 C 0.28185(12) 0.72433(14) 0.3225(3) 0.0215(6) Uani 1 1 d . . . . .
H45 H 0.295088 0.753680 0.280176 0.026 Uiso 1 1 calc R U . . .
C32 C 0.15298(13) 0.50944(15) 0.1592(3) 0.0282(8) Uani 1 1 d . . . . .
H32 H 0.166323 0.473898 0.137038 0.034 Uiso 1 1 calc R U . . .
C44 C 0.23927(11) 0.68527(13) 0.2634(2) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.09435(12) 0.52330(14) 0.1251(3) 0.0243(7) Uani 1 1 d . . . . .
H31 H 0.068746 0.498285 0.075273 0.029 Uiso 1 1 calc R U . . .
C33 C 0.19155(12) 0.54865(14) 0.2262(3) 0.0241(7) Uani 1 1 d . . . . .
H33 H 0.231143 0.540174 0.244891 0.029 Uiso 1 1 calc R U . . .
C46 C 0.30459(12) 0.71992(14) 0.4431(3) 0.0233(7) Uani 1 1 d . . . . .
H46 H 0.331782 0.747027 0.481970 0.028 Uiso 1 1 calc R U . . .
C47 C 0.28642(11) 0.67466(14) 0.5055(3) 0.0196(6) Uani 1 1 d . . . . .
H47 H 0.302624 0.671129 0.585989 0.024 Uiso 1 1 calc R U . . .
C48 C 0.24469(11) 0.63466(13) 0.4503(2) 0.0157(6) Uani 1 1 d . . . . .
C49 C 0.21770(13) 0.68987(16) 0.1315(3) 0.0259(7) Uani 1 1 d . . . . .
H49A H 0.238136 0.662269 0.094158 0.039 Uiso 1 1 calc R U . . .
H49B H 0.224454 0.728747 0.106665 0.039 Uiso 1 1 calc R U . . .
H49C H 0.176757 0.681520 0.109706 0.039 Uiso 1 1 calc R U . . .
C50 C 0.22643(12) 0.58571(14) 0.5195(3) 0.0228(7) Uani 1 1 d . . . . .
H50A H 0.186763 0.591518 0.523751 0.034 Uiso 1 1 calc R U . . .
H50B H 0.251090 0.585188 0.597816 0.034 Uiso 1 1 calc R U . . .
H50C H 0.229763 0.549125 0.481252 0.034 Uiso 1 1 calc R U . . .
N2 N -0.06463(9) 0.63183(10) 0.4636(2) 0.0138(5) Uani 1 1 d . . . . .
H2 H -0.099518 0.650404 0.414968 0.017 Uiso 1 1 calc R U . . .
C56 C -0.05460(13) 0.65929(15) 0.5816(3) 0.0225(6) Uani 1 1 d . . . . .
H56A H -0.051089 0.701286 0.573589 0.027 Uiso 1 1 calc R U . . .
H56B H -0.018195 0.644955 0.630552 0.027 Uiso 1 1 calc R U . . .
C53 C -0.07906(12) 0.56905(13) 0.4719(3) 0.0210(6) Uani 1 1 d . . . . .
H53A H -0.044355 0.548106 0.512308 0.025 Uiso 1 1 calc R U . . .
H53B H -0.091630 0.552951 0.393060 0.025 Uiso 1 1 calc R U . . .
C55 C -0.10317(14) 0.64652(15) 0.6417(3) 0.0248(7) Uani 1 1 d . . . . .
H55A H -0.093903 0.663861 0.719834 0.030 Uiso 1 1 calc R U . . .
H55B H -0.138865 0.664305 0.596984 0.030 Uiso 1 1 calc R U . . .
C54 C -0.12645(13) 0.55973(15) 0.5374(3) 0.0258(7) Uani 1 1 d . . . . .
H54A H -0.162544 0.576486 0.492010 0.031 Uiso 1 1 calc R U . . .
H54B H -0.132529 0.518105 0.545287 0.031 Uiso 1 1 calc R U . . .
C35 C 0.00950(11) 0.58683(13) 0.1203(2) 0.0151(5) Uani 1 1 d . . . . .
C40 C -0.03105(11) 0.55629(13) 0.1679(2) 0.0163(6) Uani 1 1 d . . . . .
C37 C -0.06843(13) 0.63908(15) -0.0098(3) 0.0246(7) Uani 1 1 d . . . . .
H37 H -0.081186 0.666185 -0.069870 0.030 Uiso 1 1 calc R U . . .
C39 C -0.08995(12) 0.57067(15) 0.1282(3) 0.0225(7) Uani 1 1 d . . . . .
H39 H -0.117418 0.551466 0.159896 0.027 Uiso 1 1 calc R U . . .
C38 C -0.10787(12) 0.61280(15) 0.0431(3) 0.0240(7) Uani 1 1 d . . . . .
H38 H -0.146893 0.623533 0.021338 0.029 Uiso 1 1 calc R U . . .
C36 C -0.00931(12) 0.62538(14) 0.0258(2) 0.0197(6) Uani 1 1 d . . . . .
C42 C -0.01271(13) 0.50694(14) 0.2539(3) 0.0222(6) Uani 1 1 d . . . . .
H42A H 0.004632 0.476419 0.217211 0.033 Uiso 1 1 calc R U . . .
H42B H -0.046148 0.491837 0.277357 0.033 Uiso 1 1 calc R U . . .
H42C H 0.015095 0.521071 0.322137 0.033 Uiso 1 1 calc R U . . .
C41 C 0.03154(14) 0.64964(15) -0.0452(3) 0.0275(7) Uani 1 1 d . . . . .
H41A H 0.069602 0.654812 0.005577 0.041 Uiso 1 1 calc R U . . .
H41B H 0.017107 0.686652 -0.078665 0.041 Uiso 1 1 calc R U . . .
H41C H 0.033731 0.622811 -0.107260 0.041 Uiso 1 1 calc R U . . .
Cl8 Cl 0.29568(4) 0.47240(4) 1.09131(8) 0.0367(2) Uani 1 1 d . . . . .
C58 C 0.34371(14) 0.41568(16) 1.1525(3) 0.0310(8) Uani 1 1 d . . . . .
H58A H 0.358479 0.422678 1.236265 0.037 Uiso 1 1 calc R U . . .
H58B H 0.376544 0.415572 1.115980 0.037 Uiso 1 1 calc R U . . .
Cl7 Cl 0.30920(5) 0.34698(5) 1.13169(12) 0.0573(3) Uani 1 1 d . . . . .
Cl5 Cl 0.17844(10) 0.56202(9) 0.91557(16) 0.0491(8) Uani 0.595(5) 1 d . . P A 1
C57 C 0.1594(4) 0.5957(4) 0.7785(7) 0.044(2) Uani 0.595(5) 1 d . . P A 1
H57A H 0.117895 0.603605 0.758813 0.053 Uiso 0.595(5) 1 calc R U P A 1
H57B H 0.167496 0.569306 0.719303 0.053 Uiso 0.595(5) 1 calc R U P A 1
Cl6 Cl 0.19815(14) 0.66309(13) 0.7747(4) 0.0316(5) Uani 0.595(5) 1 d . . P A 1
C51 C 0.13183(11) 0.71063(13) 0.4238(2) 0.0155(6) Uani 1 1 d . . . . .
H51A H 0.112699 0.741457 0.455858 0.023 Uiso 1 1 calc R U . . .
H51B H 0.163182 0.726697 0.394436 0.023 Uiso 1 1 calc R U . . .
H51C H 0.146989 0.682476 0.484297 0.023 Uiso 1 1 calc R U . . .
C52 C 0.06689(12) 0.73376(13) 0.1955(2) 0.0180(6) Uani 1 1 d . . . . .
H52A H 0.035642 0.722907 0.130191 0.027 Uiso 1 1 calc R U . . .
H52B H 0.101520 0.740541 0.168057 0.027 Uiso 1 1 calc R U . . .
H52C H 0.056617 0.768813 0.231168 0.027 Uiso 1 1 calc R U . . .
C23 C 0.36529(12) 0.30037(14) 0.8082(3) 0.0213(6) Uani 1 1 d . . . . .
H23A H 0.384577 0.271861 0.864484 0.032 Uiso 1 1 calc R U . . .
H23B H 0.334174 0.281944 0.751831 0.032 Uiso 1 1 calc R U . . .
H23C H 0.349770 0.330851 0.848391 0.032 Uiso 1 1 calc R U . . .
C24 C 0.43169(12) 0.26850(14) 0.6489(3) 0.0215(6) Uani 1 1 d . . . . .
H24A H 0.463604 0.277309 0.614025 0.032 Uiso 1 1 calc R U . . .
H24B H 0.397753 0.259518 0.587944 0.032 Uiso 1 1 calc R U . . .
H24C H 0.441551 0.235478 0.700663 0.032 Uiso 1 1 calc R U . . .
O3 O -0.11191(9) 0.58585(10) 0.65154(19) 0.0273(5) Uani 1 1 d . . . . .
O1 O 0.65109(9) 0.37085(11) 1.22747(19) 0.0295(5) Uani 1 1 d . . . . .
Cl5A Cl 0.18947(13) 0.54181(15) 0.8259(6) 0.094(2) Uani 0.405(5) 1 d . . P A 2
C57A C 0.1503(5) 0.6080(5) 0.8103(10) 0.030(3) Uiso 0.405(5) 1 d . . P A 2
H57C H 0.118674 0.606463 0.740088 0.036 Uiso 0.405(5) 1 calc R U P A 2
H57D H 0.133743 0.613818 0.877941 0.036 Uiso 0.405(5) 1 calc R U P A 2
Cl6A Cl 0.1948(3) 0.6638(3) 0.7997(5) 0.0444(16) Uiso 0.405(5) 1 d . . 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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 '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
Cl4 Pd2 Cl3 173.16(3) . . ?
P2 Pd2 Cl4 93.01(3) . . ?
P2 Pd2 Cl3 88.07(3) . . ?
N2 Pd2 Cl4 87.06(6) . . ?
N2 Pd2 Cl3 91.41(6) . . ?
N2 Pd2 P2 176.13(7) . . ?
C29 P2 Pd2 114.21(9) . . ?
C51 P2 Pd2 104.82(9) . . ?
C51 P2 C29 112.59(12) . . ?
C52 P2 Pd2 116.19(9) . . ?
C52 P2 C29 107.93(13) . . ?
C52 P2 C51 100.29(13) . . ?
P1 Pd1 Cl1 92.01(3) . . ?
P1 Pd1 Cl2 89.60(3) . . ?
Cl1 Pd1 Cl2 173.57(3) . . ?
N1 Pd1 P1 172.43(7) . . ?
N1 Pd1 Cl1 91.26(7) . . ?
N1 Pd1 Cl2 86.42(7) . . ?
C1 P1 Pd1 114.91(9) . . ?
C23 P1 Pd1 103.26(10) . . ?
C23 P1 C1 112.58(13) . . ?
C23 P1 C24 100.96(15) . . ?
C24 P1 Pd1 116.97(10) . . ?
C24 P1 C1 107.31(13) . . ?
C6 C1 P1 117.30(19) . . ?
C6 C1 C2 118.5(3) . . ?
C2 C1 P1 124.2(2) . . ?
C1 C6 C15 122.3(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C15 117.2(2) . . ?
C7 C8 C13 121.9(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C13 119.5(3) . . ?
C8 C7 C2 119.2(2) . . ?
C8 C7 C12 120.8(3) . . ?
C12 C7 C2 119.9(3) . . ?
C1 C2 C7 124.3(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 116.4(2) . . ?
C7 C12 C14 121.2(3) . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C14 120.8(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C22 118.8(2) . . ?
C19 C20 C15 119.0(3) . . ?
C15 C20 C22 122.1(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C16 C21 119.7(3) . . ?
C17 C16 C15 118.6(3) . . ?
C15 C16 C21 121.5(2) . . ?
C20 C15 C6 118.7(2) . . ?
C20 C15 C16 120.0(2) . . ?
C16 C15 C6 121.1(3) . . ?
Pd1 N1 H1 106.4 . . ?
C25 N1 Pd1 108.88(18) . . ?
C25 N1 H1 106.4 . . ?
C28 N1 Pd1 117.87(18) . . ?
C28 N1 H1 106.4 . . ?
C28 N1 C25 110.3(2) . . ?
N1 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
N1 C25 C26 111.8(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N1 C28 H28A 109.3 . . ?
N1 C28 H28B 109.3 . . ?
N1 C28 C27 111.6(3) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O1 C27 C28 110.8(3) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O1 C26 C25 110.6(3) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
C29 C30 C35 122.8(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 C35 116.7(2) . . ?
C30 C29 P2 117.62(19) . . ?
C34 C29 P2 123.8(2) . . ?
C34 C29 C30 118.5(2) . . ?
C44 C43 C34 119.0(2) . . ?
C44 C43 C48 120.7(2) . . ?
C48 C43 C34 120.2(2) . . ?
C29 C34 C43 124.8(2) . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 C43 115.7(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.7(3) . . ?
C43 C44 C49 122.0(3) . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 C49 119.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.5(3) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C50 121.2(3) . . ?
C47 C48 C43 118.4(3) . . ?
C47 C48 C50 120.4(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Pd2 N2 H2 106.4 . . ?
C56 N2 Pd2 111.28(17) . . ?
C56 N2 H2 106.4 . . ?
C56 N2 C53 109.7(2) . . ?
C53 N2 Pd2 116.06(17) . . ?
C53 N2 H2 106.4 . . ?
N2 C56 H56A 109.2 . . ?
N2 C56 H56B 109.2 . . ?
N2 C56 C55 112.2(2) . . ?
H56A C56 H56B 107.9 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
N2 C53 H53A 109.2 . . ?
N2 C53 H53B 109.2 . . ?
N2 C53 C54 112.2(2) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
O3 C55 C56 111.7(3) . . ?
O3 C55 H55A 109.3 . . ?
O3 C55 H55B 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
O3 C54 C53 111.7(2) . . ?
O3 C54 H54A 109.3 . . ?
O3 C54 H54B 109.3 . . ?
C40 C35 C30 119.6(3) . . ?
C36 C35 C30 119.8(3) . . ?
C36 C35 C40 120.4(3) . . ?
C35 C40 C42 121.4(2) . . ?
C39 C40 C35 118.2(3) . . ?
C39 C40 C42 120.2(3) . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C35 C36 C41 122.4(3) . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 C41 118.5(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl8 C58 H58A 109.3 . . ?
Cl8 C58 H58B 109.3 . . ?
Cl8 C58 Cl7 111.60(18) . . ?
H58A C58 H58B 108.0 . . ?
Cl7 C58 H58A 109.3 . . ?
Cl7 C58 H58B 109.3 . . ?
Cl5 C57 H57A 109.1 . . ?
Cl5 C57 H57B 109.1 . . ?
Cl5 C57 Cl6 112.4(4) . . ?
H57A C57 H57B 107.9 . . ?
Cl6 C57 H57A 109.1 . . ?
Cl6 C57 H57B 109.1 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C52 H52A 109.5 . . ?
P2 C52 H52B 109.5 . . ?
P2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 O3 C54 110.1(2) . . ?
C26 O1 C27 110.1(2) . . ?
Cl5A C57A H57C 109.7 . . ?
Cl5A C57A H57D 109.7 . . ?
H57C C57A H57D 108.2 . . ?
Cl6A C57A Cl5A 109.8(7) . . ?
Cl6A C57A H57C 109.7 . . ?
Cl6A C57A H57D 109.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 Cl4 2.3000(7) . ?
Pd2 Cl3 2.3136(7) . ?
Pd2 P2 2.2454(7) . ?
Pd2 N2 2.135(2) . ?
P2 C29 1.847(3) . ?
P2 C51 1.818(3) . ?
P2 C52 1.816(3) . ?
Pd1 P1 2.2439(8) . ?
Pd1 Cl1 2.3070(8) . ?
Pd1 Cl2 2.3244(8) . ?
Pd1 N1 2.133(2) . ?
P1 C1 1.847(3) . ?
P1 C23 1.810(3) . ?
P1 C24 1.817(3) . ?
C1 C6 1.411(4) . ?
C1 C2 1.417(4) . ?
C6 C5 1.388(4) . ?
C6 C15 1.502(4) . ?
C8 C7 1.397(4) . ?
C8 C9 1.396(4) . ?
C8 C13 1.501(4) . ?
C7 C2 1.498(4) . ?
C7 C12 1.407(4) . ?
C2 C3 1.386(4) . ?
C12 C11 1.399(4) . ?
C12 C14 1.497(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C4 C3 1.381(4) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.396(4) . ?
C19 C18 1.378(4) . ?
C20 C22 1.519(4) . ?
C20 C15 1.399(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.506(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C17 C16 1.385(4) . ?
C18 H18 0.9300 . ?
C16 C15 1.408(4) . ?
N1 H1 0.9800 . ?
N1 C25 1.484(4) . ?
N1 C28 1.475(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.518(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.511(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 O1 1.425(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 O1 1.417(4) . ?
C30 C29 1.416(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.509(4) . ?
C29 C34 1.410(4) . ?
C43 C34 1.504(4) . ?
C43 C44 1.402(4) . ?
C43 C48 1.411(4) . ?
C34 C33 1.396(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.399(4) . ?
C45 C46 1.385(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(4) . ?
C32 C33 1.381(4) . ?
C44 C49 1.505(4) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.390(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(4) . ?
C48 C50 1.502(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N2 H2 0.9800 . ?
N2 C56 1.480(4) . ?
N2 C53 1.484(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.509(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.513(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 O3 1.411(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 O3 1.425(4) . ?
C35 C40 1.402(4) . ?
C35 C36 1.399(4) . ?
C40 C39 1.399(4) . ?
C40 C42 1.504(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(4) . ?
C37 C36 1.396(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(4) . ?
C38 H38 0.9300 . ?
C36 C41 1.518(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl8 C58 1.760(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 Cl7 1.760(4) . ?
Cl5 C57 1.735(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 Cl6 1.798(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cl5A C57A 1.761(12) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A Cl6A 1.676(14) . ?
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
Pd2 P2 C29 C30 47.1(2) . . . . ?
Pd2 P2 C29 C34 -130.3(2) . . . . ?
Pd2 N2 C56 C55 179.9(2) . . . . ?
Pd2 N2 C53 C54 177.0(2) . . . . ?
P2 C29 C34 C43 -12.6(4) . . . . ?
P2 C29 C34 C33 171.8(2) . . . . ?
Pd1 P1 C1 C6 46.8(2) . . . . ?
Pd1 P1 C1 C2 -132.6(2) . . . . ?
Pd1 N1 C25 C26 -178.6(2) . . . . ?
Pd1 N1 C28 C27 -176.8(2) . . . . ?
P1 C1 C6 C5 -174.9(2) . . . . ?
P1 C1 C6 C15 10.4(4) . . . . ?
P1 C1 C2 C7 -7.1(4) . . . . ?
P1 C1 C2 C3 176.2(2) . . . . ?
C1 C6 C5 C4 -2.2(5) . . . . ?
C1 C6 C15 C20 80.6(3) . . . . ?
C1 C6 C15 C16 -104.0(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C6 C1 C2 C7 173.4(3) . . . . ?
C6 C1 C2 C3 -3.2(4) . . . . ?
C8 C7 C2 C1 -84.8(4) . . . . ?
C8 C7 C2 C3 91.9(3) . . . . ?
C8 C7 C12 C11 5.6(4) . . . . ?
C8 C7 C12 C14 -174.9(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C7 C8 C9 C10 2.8(4) . . . . ?
C7 C2 C3 C4 -177.5(3) . . . . ?
C7 C12 C11 C10 -1.4(4) . . . . ?
C2 C1 C6 C5 4.6(4) . . . . ?
C2 C1 C6 C15 -170.1(3) . . . . ?
C2 C7 C12 C11 -178.4(3) . . . . ?
C2 C7 C12 C14 1.1(4) . . . . ?
C12 C7 C2 C1 99.1(3) . . . . ?
C12 C7 C2 C3 -84.2(3) . . . . ?
C12 C11 C10 C9 -2.1(5) . . . . ?
C9 C8 C7 C2 177.6(3) . . . . ?
C9 C8 C7 C12 -6.3(4) . . . . ?
C5 C6 C15 C20 -94.3(3) . . . . ?
C5 C6 C15 C16 81.2(4) . . . . ?
C5 C4 C3 C2 3.0(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C14 C12 C11 C10 179.1(3) . . . . ?
C13 C8 C7 C2 -4.6(4) . . . . ?
C13 C8 C7 C12 171.4(3) . . . . ?
C13 C8 C9 C10 -175.0(3) . . . . ?
C19 C20 C15 C6 -177.2(2) . . . . ?
C19 C20 C15 C16 7.3(4) . . . . ?
C20 C19 C18 C17 -2.4(4) . . . . ?
C21 C16 C15 C6 -6.3(4) . . . . ?
C21 C16 C15 C20 169.1(3) . . . . ?
C22 C20 C15 C6 6.6(4) . . . . ?
C22 C20 C15 C16 -168.9(3) . . . . ?
C17 C16 C15 C6 177.7(3) . . . . ?
C17 C16 C15 C20 -6.9(4) . . . . ?
C18 C19 C20 C22 173.7(3) . . . . ?
C18 C19 C20 C15 -2.6(4) . . . . ?
C18 C17 C16 C21 -174.3(3) . . . . ?
C18 C17 C16 C15 1.8(4) . . . . ?
C16 C17 C18 C19 2.8(4) . . . . ?
C15 C6 C5 C4 172.8(3) . . . . ?
N1 C25 C26 O1 -56.1(4) . . . . ?
N1 C28 C27 O1 56.8(4) . . . . ?
C25 N1 C28 C27 -50.9(4) . . . . ?
C25 C26 O1 C27 61.1(4) . . . . ?
C28 N1 C25 C26 50.6(4) . . . . ?
C28 C27 O1 C26 -61.7(4) . . . . ?
C30 C29 C34 C43 170.0(3) . . . . ?
C30 C29 C34 C33 -5.6(4) . . . . ?
C30 C35 C40 C39 177.2(3) . . . . ?
C30 C35 C40 C42 -6.3(4) . . . . ?
C30 C35 C36 C37 -176.2(3) . . . . ?
C30 C35 C36 C41 8.2(4) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C29 C30 C35 C40 -105.6(3) . . . . ?
C29 C30 C35 C36 79.2(4) . . . . ?
C29 C34 C33 C32 1.4(5) . . . . ?
C43 C34 C33 C32 -174.6(3) . . . . ?
C34 C43 C44 C45 178.3(2) . . . . ?
C34 C43 C44 C49 -3.5(4) . . . . ?
C34 C43 C48 C47 -177.8(2) . . . . ?
C34 C43 C48 C50 0.9(4) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C44 C43 C34 C29 -83.5(3) . . . . ?
C44 C43 C34 C33 92.2(3) . . . . ?
C44 C43 C48 C47 5.5(4) . . . . ?
C44 C43 C48 C50 -175.7(3) . . . . ?
C44 C45 C46 C47 2.5(4) . . . . ?
C31 C30 C29 P2 -172.8(2) . . . . ?
C31 C30 C29 C34 4.8(4) . . . . ?
C31 C30 C35 C40 76.7(4) . . . . ?
C31 C30 C35 C36 -98.4(3) . . . . ?
C31 C32 C33 C34 3.8(5) . . . . ?
C33 C32 C31 C30 -4.7(5) . . . . ?
C46 C45 C44 C43 0.9(4) . . . . ?
C46 C45 C44 C49 -177.2(3) . . . . ?
C46 C47 C48 C43 -2.0(4) . . . . ?
C46 C47 C48 C50 179.2(3) . . . . ?
C48 C43 C34 C29 99.8(3) . . . . ?
C48 C43 C34 C33 -84.5(3) . . . . ?
C48 C43 C44 C45 -5.0(4) . . . . ?
C48 C43 C44 C49 173.1(3) . . . . ?
N2 C56 C55 O3 56.4(4) . . . . ?
N2 C53 C54 O3 -55.1(4) . . . . ?
C56 N2 C53 C54 49.8(3) . . . . ?
C56 C55 O3 C54 -59.8(3) . . . . ?
C53 N2 C56 C55 -50.2(3) . . . . ?
C53 C54 O3 C55 59.2(3) . . . . ?
C35 C30 C29 P2 9.6(4) . . . . ?
C35 C30 C29 C34 -172.8(3) . . . . ?
C35 C30 C31 C32 178.1(3) . . . . ?
C35 C40 C39 C38 1.3(4) . . . . ?
C40 C35 C36 C37 8.6(4) . . . . ?
C40 C35 C36 C41 -166.9(3) . . . . ?
C40 C39 C38 C37 4.0(5) . . . . ?
C38 C37 C36 C35 -3.3(5) . . . . ?
C38 C37 C36 C41 172.5(3) . . . . ?
C36 C35 C40 C39 -7.6(4) . . . . ?
C36 C35 C40 C42 168.9(3) . . . . ?
C36 C37 C38 C39 -3.0(5) . . . . ?
C42 C40 C39 C38 -175.2(3) . . . . ?
C51 P2 C29 C30 166.5(2) . . . . ?
C51 P2 C29 C34 -10.9(3) . . . . ?
C52 P2 C29 C30 -83.7(2) . . . . ?
C52 P2 C29 C34 98.8(2) . . . . ?
C23 P1 C1 C6 164.7(2) . . . . ?
C23 P1 C1 C2 -14.8(3) . . . . ?
C24 P1 C1 C6 -85.1(2) . . . . ?
C24 P1 C1 C2 95.4(3) . . . . ?
