# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 2190326'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H65 Br P2 Pd,C4 H8 O,C2 H4 O0.5'
_chemical_formula_sum            'C45 H77 Br O1.50 P2 Pd'
_chemical_formula_weight         890.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8295(3)
_cell_length_b                   15.3397(6)
_cell_length_c                   15.9371(6)
_cell_angle_alpha                115.760(5)
_cell_angle_beta                 106.946(4)
_cell_angle_gamma                97.999(3)
_cell_volume                     2369.90(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21858
_cell_measurement_theta_min      3.3500
_cell_measurement_theta_max      76.3860

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    5.005
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30834
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         78.682
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9641
_reflns_number_gt                9127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+4.8838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     general
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9641
_refine_ls_number_parameters     480
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58097(2) 0.55209(2) 0.14104(2) 0.01583(8) Uani 1 1 d . . . . .
Br1 Br 0.57199(3) 0.61346(2) 0.01652(2) 0.02146(9) Uani 1 1 d . . . . .
P1 P 0.30500(7) 0.48931(6) 0.23493(5) 0.01657(15) Uani 1 1 d . . . . .
P2 P 0.58625(6) 0.50960(5) 0.26384(5) 0.01497(15) Uani 1 1 d . . . . .
C1 C 0.4498(3) 0.4794(2) 0.2827(2) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.4624(3) 0.4375(3) 0.3559(3) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.385442 0.428423 0.367034 0.039 Uiso 1 1 calc R U . . .
H2B H 0.531826 0.485584 0.420797 0.039 Uiso 1 1 calc R U . . .
H2C H 0.478093 0.371855 0.326535 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1781(3) 0.3661(2) 0.1443(2) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.099009 0.382630 0.124913 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1986(3) 0.3068(3) 0.0469(2) 0.0243(6) Uani 1 1 d . . . . .
H4A H 0.276474 0.289313 0.063550 0.029 Uiso 1 1 calc R U . . .
H4AB H 0.207528 0.350232 0.016498 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0900(3) 0.2090(3) -0.0302(3) 0.0310(7) Uani 1 1 d . . . . .
H5A H 0.012933 0.226619 -0.050098 0.037 Uiso 1 1 calc R U . . .
H5AB H 0.106429 0.172148 -0.091820 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0722(4) 0.1407(3) 0.0135(3) 0.0353(8) Uani 1 1 d . . . . .
H6A H 0.146313 0.117986 0.027826 0.042 Uiso 1 1 calc R U . . .
H6AB H -0.000635 0.079689 -0.036413 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0521(4) 0.1981(3) 0.1118(3) 0.0359(8) Uani 1 1 d . . . . .
H7A H 0.045329 0.153882 0.141582 0.043 Uiso 1 1 calc R U . . .
H7AB H -0.026872 0.214299 0.095840 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1594(3) 0.2973(3) 0.1896(3) 0.0280(7) Uani 1 1 d . . . . .
H8A H 0.236889 0.280759 0.211172 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.141068 0.334085 0.250143 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2504(3) 0.5466(2) 0.3391(2) 0.0194(6) Uani 1 1 d . . . . .
H9 H 0.234140 0.493839 0.358607 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1263(3) 0.5690(2) 0.3087(2) 0.0225(6) Uani 1 1 d . . . . .
H10A H 0.136593 0.621883 0.289419 0.027 Uiso 1 1 calc R U . . .
H10B H 0.062262 0.506511 0.249250 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0836(3) 0.6055(3) 0.3971(2) 0.0253(7) Uani 1 1 d . . . . .
H11A H 0.006012 0.622644 0.377438 0.030 Uiso 1 1 calc R U . . .
H11B H 0.065676 0.550064 0.412016 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1835(3) 0.6994(3) 0.4926(3) 0.0285(7) Uani 1 1 d . . . . .
H12A H 0.195733 0.756859 0.479691 0.034 Uiso 1 1 calc R U . . .
H12B H 0.155281 0.719405 0.549104 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3063(3) 0.6773(3) 0.5225(2) 0.0268(7) Uani 1 1 d . . . . .
H13A H 0.295963 0.624949 0.542508 0.032 Uiso 1 1 calc R U . . .
H13B H 0.370115 0.739996 0.581820 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3505(3) 0.6401(3) 0.4356(2) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.427066 0.622050 0.456135 0.028 Uiso 1 1 calc R U . . .
H14B H 0.370613 0.695498 0.421099 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2995(3) 0.5603(2) 0.1665(2) 0.0192(6) Uani 1 1 d . . . . .
H15 H 0.351915 0.538148 0.126859 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1701(3) 0.5384(3) 0.0883(2) 0.0247(6) Uani 1 1 d . . . . .
H16A H 0.131427 0.464042 0.042063 0.030 Uiso 1 1 calc R U . . .
H16B H 0.115632 0.564180 0.123769 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1836(3) 0.5906(3) 0.0269(3) 0.0307(7) Uani 1 1 d . . . . .
H17A H 0.235580 0.562859 -0.010451 0.037 Uiso 1 1 calc R U . . .
H17B H 0.100783 0.576578 -0.023182 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2431(3) 0.7048(3) 0.0970(3) 0.0341(8) Uani 1 1 d . . . . .
H18A H 0.188277 0.732985 0.130950 0.041 Uiso 1 1 calc R U . . .
H18B H 0.252716 0.737226 0.056661 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3701(3) 0.7295(3) 0.1770(3) 0.0298(7) Uani 1 1 d . . . . .
H19A H 0.404814 0.803958 0.223759 0.036 Uiso 1 1 calc R U . . .
H19B H 0.427541 0.707245 0.143606 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3590(3) 0.6758(2) 0.2375(2) 0.0228(6) Uani 1 1 d . . . . .
H20A H 0.307743 0.702713 0.275924 0.027 Uiso 1 1 calc R U . . .
H20B H 0.442575 0.689974 0.286741 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7143(3) 0.6082(2) 0.3897(2) 0.0198(6) Uani 1 1 d . . . . .
H21 H 0.781437 0.634006 0.372367 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6743(3) 0.6998(2) 0.4429(2) 0.0213(6) Uani 1 1 d . . . . .
H22A H 0.613224 0.681022 0.468228 0.026 Uiso 1 1 calc R U . . .
H22B H 0.633042 0.720047 0.393736 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7850(3) 0.7903(3) 0.5321(3) 0.0279(7) Uani 1 1 d . . . . .
H23A H 0.844081 0.811910 0.506665 0.034 Uiso 1 1 calc R U . . .
H23B H 0.755364 0.848316 0.565373 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8501(3) 0.7611(3) 0.6083(2) 0.0299(7) Uani 1 1 d . . . . .
H24A H 0.793787 0.747026 0.639278 0.036 Uiso 1 1 calc R U . . .
H24B H 0.924573 0.818553 0.662929 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8890(3) 0.6670(3) 0.5574(2) 0.0263(7) Uani 1 1 d . . . . .
H25A H 0.925901 0.646691 0.607678 0.032 Uiso 1 1 calc R U . . .
H25B H 0.953366 0.684081 0.534136 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7789(3) 0.5773(3) 0.4667(2) 0.0236(6) Uani 1 1 d . . . . .
H26A H 0.718542 0.554854 0.490721 0.028 Uiso 1 1 calc R U . . .
H26B H 0.808726 0.519516 0.433290 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6446(3) 0.3981(2) 0.2378(2) 0.0191(6) Uani 1 1 d . . . . .
H27 H 0.669414 0.394407 0.301495 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7627(3) 0.4134(3) 0.2167(3) 0.0243(6) Uani 1 1 d . . . . .
H28A H 0.741883 0.415012 0.152629 0.029 Uiso 1 1 calc R U . . .
H28B H 0.824305 0.479542 0.272120 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8190(3) 0.3280(3) 0.2086(3) 0.0356(8) Uani 1 1 d . . . . .
H29A H 0.892594 0.337942 0.192207 0.043 Uiso 1 1 calc R U . . .
H29B H 0.846795 0.330432 0.274730 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7253(4) 0.2243(3) 0.1270(3) 0.0338(8) Uani 1 1 d . . . . .
H30A H 0.762161 0.170172 0.126987 0.041 Uiso 1 1 calc R U . . .
H30B H 0.705286 0.218666 0.059724 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6056(3) 0.2092(3) 0.1456(3) 0.0269(7) Uani 1 1 d . . . . .
H31A H 0.544152 0.143496 0.089050 0.032 Uiso 1 1 calc R U . . .
H31B H 0.623975 0.206445 0.208942 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5502(3) 0.2954(2) 0.1539(2) 0.0228(6) Uani 1 1 d . . . . .
H32A H 0.524956 0.294519 0.088487 0.027 Uiso 1 1 calc R U . . .
H32B H 0.475239 0.285152 0.168567 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7258(3) 0.6785(2) 0.2352(2) 0.0216(6) Uani 1 1 d . . . . .
C34 C 0.7169(3) 0.7755(3) 0.2846(2) 0.0255(7) Uani 1 1 d . . . . .
H34 H 0.639375 0.783938 0.286149 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8211(3) 0.8612(3) 0.3323(3) 0.0321(8) Uani 1 1 d . . . . .
H35 H 0.812889 0.926913 0.366311 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9345(3) 0.8528(3) 0.3313(3) 0.0359(8) Uani 1 1 d . . . . .
C37 C 0.9448(3) 0.7556(3) 0.2817(3) 0.0334(8) Uani 1 1 d . . . . .
H37 H 1.022653 0.747997 0.280073 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8418(3) 0.6691(3) 0.2343(3) 0.0264(7) Uani 1 1 d . . . . .
H38 H 0.850491 0.603435 0.201285 0.032 Uiso 1 1 calc R U . . .
C39 C 1.0472(4) 0.9460(4) 0.3804(4) 0.0504(11) Uani 1 1 d . . . . .
H39A H 1.070769 0.949965 0.327825 0.076 Uiso 1 1 calc R U . . .
H39B H 1.116689 0.940439 0.427509 0.076 Uiso 1 1 calc R U . . .
H39C H 1.026764 1.007461 0.417601 0.076 Uiso 1 1 calc R U . . .
O1_1 O 0.6517(6) 1.0102(6) 0.2607(4) 0.130(2) Uani 1 1 d D . . . .
C1_1 C 0.5972(6) 0.9224(7) 0.1561(5) 0.091(2) Uani 1 1 d D . . . .
H1A_1 H 0.595339 0.857889 0.156564 0.109 Uiso 1 1 calc R U . . .
H1B_1 H 0.511434 0.918698 0.119779 0.109 Uiso 1 1 calc R U . . .
C2_1 C 0.6774(5) 0.9407(4) 0.1086(4) 0.0586(13) Uani 1 1 d D . . . .
H2A_1 H 0.647354 0.978829 0.074797 0.070 Uiso 1 1 calc R U . . .
H2B_1 H 0.679944 0.875505 0.057387 0.070 Uiso 1 1 calc R U . . .
C3_1 C 0.8042(5) 1.0021(4) 0.1924(4) 0.0582(12) Uani 1 1 d D . . . .
H3A_1 H 0.848750 0.957982 0.209122 0.070 Uiso 1 1 calc R U . . .
H3B_1 H 0.855201 1.042114 0.174108 0.070 Uiso 1 1 calc R U . . .
C4_1 C 0.7744(8) 1.0676(5) 0.2754(5) 0.098(2) Uani 1 1 d D . . . .
H4A_1 H 0.770379 1.131342 0.274679 0.118 Uiso 1 1 calc R U . . .
H4B_1 H 0.838469 1.085179 0.341131 0.118 Uiso 1 1 calc R U . . .
O1_3 O 0.5464(12) 0.9452(10) 0.4671(13) 0.115(5) Uani 0.5 1 d D . P A -1
C1_3 C 0.5931(14) 1.0593(12) 0.5061(18) 0.095(7) Uani 0.5 1 d D . P A -1
H1A_3 H 0.668610 1.091285 0.569412 0.114 Uiso 0.5 1 calc R U P A -1
H1B_3 H 0.615991 1.069584 0.455288 0.114 Uiso 0.5 1 calc R U P A -1
C2_3 C 0.5003(8) 1.1089(5) 0.5256(7) 0.0397(19) Uani 0.5 1 d D . P A -1
H2A_3 H 0.454426 1.117391 0.468268 0.048 Uiso 0.5 1 calc R U P A -1
H2B_3 H 0.537790 1.176025 0.588624 0.048 Uiso 0.5 1 calc R U P A -1
C3_3 C 0.4210(11) 1.0361(7) 0.5359(9) 0.040(2) Uani 0.5 1 d D . P A -1
H3A_3 H 0.336765 1.043497 0.521593 0.049 Uiso 0.5 1 calc R U P A -1
H3B_3 H 0.455746 1.047774 0.605759 0.049 Uiso 0.5 1 calc R U P A -1
C4_3 C 0.4151(12) 0.9319(7) 0.4616(10) 0.055(3) Uani 0.5 1 d D . P A -1
H4A_3 H 0.355560 0.909628 0.392444 0.065 Uiso 0.5 1 calc R U P A -1
H4B_3 H 0.390622 0.881719 0.481438 0.065 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C33 1.999(3) . ?
Pd1 P2 2.3038(7) . ?
Pd1 Br1 2.5229(4) . ?
Pd1 Br1 2.5609(4) 2_665 ?
P1 C1 1.717(3) . ?
P1 C15 1.841(3) . ?
P1 C9 1.860(3) . ?
P1 C3 1.867(3) . ?
P2 C1 1.763(3) . ?
P2 C27 1.858(3) . ?
P2 C21 1.887(3) . ?
C1 C2 1.541(4) . ?
C3 C4 1.534(4) . ?
C3 C8 1.541(5) . ?
C4 C5 1.534(5) . ?
C5 C6 1.511(6) . ?
C6 C7 1.537(5) . ?
C7 C8 1.538(5) . ?
C9 C14 1.540(4) . ?
C9 C10 1.542(4) . ?
C10 C11 1.537(4) . ?
C11 C12 1.535(4) . ?
C12 C13 1.525(5) . ?
C13 C14 1.528(4) . ?
C15 C20 1.536(4) . ?
C15 C16 1.546(4) . ?
C16 C17 1.537(5) . ?
C17 C18 1.519(5) . ?
C18 C19 1.526(5) . ?
C19 C20 1.536(4) . ?
C21 C22 1.517(4) . ?
C21 C26 1.540(4) . ?
C22 C23 1.535(4) . ?
C23 C24 1.514(5) . ?
C24 C25 1.529(5) . ?
C25 C26 1.535(4) . ?
C27 C32 1.525(4) . ?
C27 C28 1.541(4) . ?
C28 C29 1.524(5) . ?
C29 C30 1.523(5) . ?
C30 C31 1.536(5) . ?
C31 C32 1.529(4) . ?
C33 C34 1.384(5) . ?
C33 C38 1.404(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.369(6) . ?
C36 C37 1.395(6) . ?
C36 C39 1.524(5) . ?
C37 C38 1.399(5) . ?
O1_1 C1_1 1.480(9) . ?
O1_1 C4_1 1.484(10) . ?
C1_1 C2_1 1.442(7) . ?
C2_1 C3_1 1.505(7) . ?
C3_1 C4_1 1.449(8) . ?
O1_3 C4_3 1.510(13) . ?
O1_3 C1_3 1.530(14) . ?
C1_3 C2_3 1.450(12) . ?
C2_3 C3_3 1.453(9) . ?
C3_3 C4_3 1.495(10) . ?

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
C33 Pd1 P2 93.86(8) . . ?
C33 Pd1 Br1 83.56(8) . . ?
P2 Pd1 Br1 174.78(2) . . ?
C33 Pd1 Br1 162.50(9) . 2_665 ?
P2 Pd1 Br1 99.63(2) . 2_665 ?
Br1 Pd1 Br1 83.809(12) . 2_665 ?
Pd1 Br1 Pd1 96.193(13) . 2_665 ?
C1 P1 C15 113.14(14) . . ?
C1 P1 C9 109.47(14) . . ?
C15 P1 C9 111.36(14) . . ?
C1 P1 C3 115.53(15) . . ?
C15 P1 C3 105.05(14) . . ?
C9 P1 C3 101.71(13) . . ?
C1 P2 C27 105.97(14) . . ?
C1 P2 C21 109.07(14) . . ?
C27 P2 C21 100.10(14) . . ?
C1 P2 Pd1 120.20(10) . . ?
C27 P2 Pd1 108.75(10) . . ?
C21 P2 Pd1 110.76(10) . . ?
C2 C1 P1 113.9(2) . . ?
C2 C1 P2 114.5(2) . . ?
P1 C1 P2 131.54(18) . . ?
C4 C3 C8 109.4(3) . . ?
C4 C3 P1 111.5(2) . . ?
C8 C3 P1 113.8(2) . . ?
C3 C4 C5 111.4(3) . . ?
C6 C5 C4 111.1(3) . . ?
C5 C6 C7 110.2(3) . . ?
C6 C7 C8 111.6(3) . . ?
C7 C8 C3 111.1(3) . . ?
C14 C9 C10 111.1(3) . . ?
C14 C9 P1 113.2(2) . . ?
C10 C9 P1 115.0(2) . . ?
C11 C10 C9 110.5(3) . . ?
C12 C11 C10 111.1(3) . . ?
C13 C12 C11 110.9(3) . . ?
C12 C13 C14 111.7(3) . . ?
C13 C14 C9 111.3(3) . . ?
C20 C15 C16 109.4(3) . . ?
C20 C15 P1 113.1(2) . . ?
C16 C15 P1 115.9(2) . . ?
C17 C16 C15 109.6(3) . . ?
C18 C17 C16 110.3(3) . . ?
C17 C18 C19 111.2(3) . . ?
C18 C19 C20 110.6(3) . . ?
C19 C20 C15 110.9(3) . . ?
C22 C21 C26 109.0(2) . . ?
C22 C21 P2 111.1(2) . . ?
C26 C21 P2 120.1(2) . . ?
C21 C22 C23 111.8(3) . . ?
C24 C23 C22 110.3(3) . . ?
C23 C24 C25 110.9(3) . . ?
C24 C25 C26 112.0(3) . . ?
C25 C26 C21 110.6(3) . . ?
C32 C27 C28 109.8(3) . . ?
C32 C27 P2 115.5(2) . . ?
C28 C27 P2 111.3(2) . . ?
C29 C28 C27 110.9(3) . . ?
C30 C29 C28 111.2(3) . . ?
C29 C30 C31 111.0(3) . . ?
C32 C31 C30 111.3(3) . . ?
C27 C32 C31 110.6(3) . . ?
C34 C33 C38 118.0(3) . . ?
C34 C33 Pd1 124.8(2) . . ?
C38 C33 Pd1 115.9(3) . . ?
C33 C34 C35 120.7(3) . . ?
C36 C35 C34 121.7(4) . . ?
C35 C36 C37 118.3(3) . . ?
C35 C36 C39 121.9(4) . . ?
C37 C36 C39 119.8(4) . . ?
C36 C37 C38 120.7(3) . . ?
C37 C38 C33 120.6(3) . . ?
C1_1 O1_1 C4_1 106.8(4) . . ?
C2_1 C1_1 O1_1 105.0(6) . . ?
C1_1 C2_1 C3_1 106.2(5) . . ?
C4_1 C3_1 C2_1 102.0(5) . . ?
C3_1 C4_1 O1_1 106.8(5) . . ?
C4_3 O1_3 C1_3 101.4(9) . . ?
C2_3 C1_3 O1_3 112.1(10) . . ?
C1_3 C2_3 C3_3 100.8(10) . . ?
C2_3 C3_3 C4_3 107.6(9) . . ?
C3_3 C4_3 O1_3 103.1(8) . . ?

_refine_diff_density_max         1.270
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.106




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2HPdCl3
_database_code_depnum_ccdc_archive 'CCDC 2190332'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H61 Cl3 P2 Pd,C1 H2 Cl2'
_chemical_formula_sum            'C38 H63 Cl5 P2 Pd'
_chemical_formula_weight         865.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.62782(10)
_cell_length_b                   17.78901(12)
_cell_length_c                   18.10483(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4067.00(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23922
_cell_measurement_theta_min      4.2910
_cell_measurement_theta_max      76.8960

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    7.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10000
_diffrn_reflns_number            27029
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.483
_diffrn_reflns_theta_max         77.064
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8254
_reflns_number_gt                8143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.4473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8254
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25333(2) 0.54353(2) 0.26453(2) 0.01315(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16481(6) 0.64479(3) 0.31560(3) 0.01966(13) Uani 1 1 d . . . . .
P1 P 0.41170(5) 0.54315(4) 0.44939(3) 0.01132(12) Uani 1 1 d . . . . .
C1 C 0.32057(19) 0.46146(14) 0.43641(13) 0.0123(4) Uani 1 1 d . . . . .
H1 H 0.279966 0.459159 0.483777 0.015 Uiso 1 1 calc R U . . .
Cl2 Cl 0.29034(5) 0.61750(4) 0.15842(3) 0.02050(13) Uani 1 1 d . . . . .
P2 P 0.21364(5) 0.46907(3) 0.36278(3) 0.01141(12) Uani 1 1 d . . . . .
C2 C 0.3832(2) 0.38776(13) 0.43543(14) 0.0124(5) Uani 1 1 d . . . . .
Cl3 Cl 0.35042(5) 0.44772(4) 0.21095(3) 0.01985(13) Uani 1 1 d . . . . .
C3 C 0.4472(2) 0.36617(15) 0.37596(15) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.452305 0.397582 0.333676 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5033(2) 0.29915(15) 0.37843(16) 0.0196(5) Uani 1 1 d . . . . .
H4 H 0.546849 0.285273 0.337892 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4965(2) 0.25215(15) 0.43940(17) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.535171 0.206380 0.440740 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4322(2) 0.27273(16) 0.49870(17) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.426697 0.240763 0.540553 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3761(2) 0.34020(14) 0.49659(15) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.332545 0.353951 0.537184 0.019 Uiso 1 1 calc R U . . .
C8 C 0.4961(2) 0.51304(15) 0.52602(15) 0.0136(5) Uani 1 1 d . . . . .
H8 H 0.527710 0.463935 0.510591 0.016 Uiso 1 1 calc R U . . .
C9 C 0.4319(2) 0.49666(15) 0.59665(14) 0.0154(5) Uani 1 1 d . . . . .
H9A H 0.408126 0.544455 0.619221 0.018 Uiso 1 1 calc R U . . .
H9B H 0.368463 0.466506 0.584226 0.018 Uiso 1 1 calc R U . . .
C10 C 0.5013(2) 0.45363(17) 0.65095(14) 0.0185(5) Uani 1 1 d . . . . .
H10A H 0.460107 0.442598 0.696219 0.022 Uiso 1 1 calc R U . . .
H10B H 0.522784 0.405167 0.628647 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5995(2) 0.49859(17) 0.67125(15) 0.0199(6) Uani 1 1 d . . . . .
H11A H 0.645737 0.467821 0.703466 0.024 Uiso 1 1 calc R U . . .
H11B H 0.578378 0.544014 0.699187 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6610(2) 0.52195(17) 0.60233(15) 0.0209(6) Uani 1 1 d . . . . .
H12A H 0.690639 0.476634 0.578263 0.025 Uiso 1 1 calc R U . . .
H12B H 0.720792 0.554731 0.616898 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5901(2) 0.56409(15) 0.54702(15) 0.0185(5) Uani 1 1 d . . . . .
H13A H 0.631304 0.577145 0.502303 0.022 Uiso 1 1 calc R U . . .
H13B H 0.563697 0.611225 0.569504 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3334(2) 0.62675(14) 0.47163(15) 0.0159(5) Uani 1 1 d . . . . .
H14 H 0.294141 0.640202 0.425533 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2488(2) 0.61763(14) 0.53263(14) 0.0183(5) Uani 1 1 d . . . . .
H15A H 0.207497 0.571160 0.523981 0.022 Uiso 1 1 calc R U . . .
H15B H 0.283614 0.613510 0.581460 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1747(3) 0.68603(18) 0.53169(17) 0.0262(6) Uani 1 1 d . . . . .
H16A H 0.136403 0.687726 0.484028 0.031 Uiso 1 1 calc R U . . .
H16B H 0.121726 0.680959 0.571662 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2364(3) 0.75902(15) 0.54216(16) 0.0272(7) Uani 1 1 d . . . . .
H17A H 0.263472 0.761313 0.593437 0.033 Uiso 1 1 calc R U . . .
H17B H 0.188008 0.802150 0.534845 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3294(3) 0.76589(16) 0.48856(17) 0.0297(7) Uani 1 1 d . . . . .
H18A H 0.301970 0.771882 0.437660 0.036 Uiso 1 1 calc R U . . .
H18B H 0.371200 0.811239 0.500910 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4009(3) 0.69673(15) 0.49203(17) 0.0228(6) Uani 1 1 d . . . . .
H19A H 0.430363 0.691020 0.542378 0.027 Uiso 1 1 calc R U . . .
H19B H 0.460421 0.702232 0.456894 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4876(2) 0.55684(14) 0.36298(14) 0.0141(5) Uani 1 1 d . . . . .
H20 H 0.446096 0.529691 0.324252 0.017 Uiso 1 1 calc R U . . .
C21 C 0.4967(2) 0.63832(15) 0.33441(16) 0.0192(5) Uani 1 1 d . . . . .
H21A H 0.425877 0.662174 0.334130 0.023 Uiso 1 1 calc R U . . .
H21B H 0.543198 0.667747 0.367611 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5427(2) 0.63836(18) 0.25598(16) 0.0244(6) Uani 1 1 d . . . . .
H22A H 0.492314 0.613171 0.222190 0.029 Uiso 1 1 calc R U . . .
H22B H 0.551306 0.690935 0.239068 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6492(2) 0.59854(16) 0.25203(16) 0.0221(6) Uani 1 1 d . . . . .
H23A H 0.702301 0.627079 0.280889 0.026 Uiso 1 1 calc R U . . .
H23B H 0.673464 0.596526 0.200063 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6402(2) 0.51887(15) 0.28266(16) 0.0207(6) Uani 1 1 d . . . . .
H24A H 0.710743 0.494539 0.281700 0.025 Uiso 1 1 calc R U . . .
H24B H 0.591966 0.489076 0.251048 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5982(2) 0.51963(15) 0.36185(15) 0.0175(5) Uani 1 1 d . . . . .
H25A H 0.647266 0.548058 0.394053 0.021 Uiso 1 1 calc R U . . .
H25B H 0.593203 0.467552 0.380825 0.021 Uiso 1 1 calc R U . . .
C26 C 0.0966(2) 0.50309(14) 0.41444(14) 0.0143(5) Uani 1 1 d . . . . .
H26 H 0.112504 0.556534 0.427449 0.017 Uiso 1 1 calc R U . . .
C27 C 0.0649(2) 0.46465(16) 0.48799(14) 0.0179(5) Uani 1 1 d . . . . .
H27A H 0.038603 0.413178 0.478150 0.022 Uiso 1 1 calc R U . . .
H27B H 0.127282 0.460990 0.520868 0.022 Uiso 1 1 calc R U . . .
C28 C -0.0219(2) 0.51119(18) 0.52531(17) 0.0219(6) Uani 1 1 d . . . . .
H28A H -0.043915 0.485955 0.571560 0.026 Uiso 1 1 calc R U . . .
H28B H 0.006889 0.561202 0.538427 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1184(2) 0.52125(17) 0.47541(17) 0.0229(6) Uani 1 1 d . . . . .
H29A H -0.153733 0.472072 0.468571 0.027 Uiso 1 1 calc R U . . .
H29B H -0.169359 0.555653 0.499546 0.027 Uiso 1 1 calc R U . . .
C30 C -0.0878(2) 0.55303(17) 0.40014(16) 0.0228(6) Uani 1 1 d . . . . .
H30A H -0.062429 0.605325 0.406226 0.027 Uiso 1 1 calc R U . . .
H30B H -0.151013 0.554102 0.367833 0.027 Uiso 1 1 calc R U . . .
C31 C -0.0012(2) 0.50610(17) 0.36345(15) 0.0180(5) Uani 1 1 d . . . . .
H31A H 0.018415 0.528768 0.315433 0.022 Uiso 1 1 calc R U . . .
H31B H -0.027664 0.454557 0.354202 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1911(2) 0.37063(14) 0.33323(14) 0.0146(5) Uani 1 1 d . . . . .
H32 H 0.261873 0.351081 0.317625 0.018 Uiso 1 1 calc R U . . .
C33 C 0.1506(2) 0.31566(14) 0.39226(15) 0.0170(5) Uani 1 1 d . . . . .
H33A H 0.192440 0.321347 0.438158 0.020 Uiso 1 1 calc R U . . .
H33B H 0.075491 0.326494 0.403767 0.020 Uiso 1 1 calc R U . . .
C34 C 0.1615(2) 0.23540(15) 0.36263(16) 0.0213(6) Uani 1 1 d . . . . .
H34A H 0.136033 0.199335 0.400298 0.026 Uiso 1 1 calc R U . . .
H34B H 0.237031 0.224438 0.352716 0.026 Uiso 1 1 calc R U . . .
C35 C 0.0973(2) 0.22549(15) 0.29125(17) 0.0225(6) Uani 1 1 d . . . . .
H35A H 0.110352 0.174748 0.270747 0.027 Uiso 1 1 calc R U . . .
H35B H 0.020793 0.229670 0.302599 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1274(2) 0.28475(15) 0.23379(16) 0.0213(5) Uani 1 1 d . . . . .
H36A H 0.200782 0.275536 0.216882 0.026 Uiso 1 1 calc R U . . .
H36B H 0.079940 0.279982 0.190506 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1193(2) 0.36437(15) 0.26464(15) 0.0184(5) Uani 1 1 d . . . . .
H37A H 0.045080 0.375527 0.278327 0.022 Uiso 1 1 calc R U . . .
H37B H 0.141975 0.401146 0.226765 0.022 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.79015(7) 0.35390(4) 0.35522(5) 0.03617(18) Uani 1 1 d . . . . .
Cl2_1 Cl 0.67769(9) 0.32852(5) 0.21598(5) 0.0431(2) Uani 1 1 d . . . . .
C1_1 C 0.7786(3) 0.29677(18) 0.2758(2) 0.0383(8) Uani 1 1 d . . . . .
H1A_1 H 0.846932 0.296604 0.249004 0.046 Uiso 1 1 calc R U . . .
H1B_1 H 0.763059 0.244496 0.291133 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2737(6) . ?
Pd1 Cl1 2.3128(7) . ?
Pd1 Cl3 2.3128(7) . ?
Pd1 Cl2 2.3750(6) . ?
P1 C8 1.830(3) . ?
P1 C14 1.830(3) . ?
P1 C20 1.851(3) . ?
P1 C1 1.868(3) . ?
C1 C2 1.532(3) . ?
C1 P2 1.902(2) . ?
P2 C26 1.851(3) . ?
P2 C32 1.853(3) . ?
C2 C7 1.396(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.394(4) . ?
C8 C13 1.542(4) . ?
C8 C9 1.542(4) . ?
C9 C10 1.523(4) . ?
C10 C11 1.522(4) . ?
C11 C12 1.527(4) . ?
C12 C13 1.538(4) . ?
C14 C15 1.545(4) . ?
C14 C19 1.553(4) . ?
C15 C16 1.535(4) . ?
C16 C17 1.526(5) . ?
C17 C18 1.528(5) . ?
C18 C19 1.527(4) . ?
C20 C21 1.543(3) . ?
C20 C25 1.545(4) . ?
C21 C22 1.534(4) . ?
C22 C23 1.522(4) . ?
C23 C24 1.526(4) . ?
C24 C25 1.529(4) . ?
C26 C31 1.543(4) . ?
C26 C27 1.550(3) . ?
C27 C28 1.530(4) . ?
C28 C29 1.527(4) . ?
C29 C30 1.525(4) . ?
C30 C31 1.527(4) . ?
C32 C33 1.536(4) . ?
C32 C37 1.541(4) . ?
C33 C34 1.531(4) . ?
C34 C35 1.536(4) . ?
C35 C36 1.529(4) . ?
C36 C37 1.526(4) . ?
Cl1_1 C1_1 1.766(4) . ?
Cl2_1 C1_1 1.766(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
P2 Pd1 Cl1 91.97(2) . . ?
P2 Pd1 Cl3 90.90(2) . . ?
Cl1 Pd1 Cl3 176.23(2) . . ?
P2 Pd1 Cl2 177.38(2) . . ?
Cl1 Pd1 Cl2 89.25(2) . . ?
Cl3 Pd1 Cl2 87.97(2) . . ?
C8 P1 C14 112.69(12) . . ?
C8 P1 C20 112.18(12) . . ?
C14 P1 C20 111.03(12) . . ?
C8 P1 C1 103.09(12) . . ?
C14 P1 C1 109.08(12) . . ?
C20 P1 C1 108.36(11) . . ?
C2 C1 P1 110.43(16) . . ?
C2 C1 P2 114.81(17) . . ?
P1 C1 P2 118.03(13) . . ?
C26 P2 C32 109.39(12) . . ?
C26 P2 C1 103.66(11) . . ?
C32 P2 C1 104.14(11) . . ?
C26 P2 Pd1 112.39(8) . . ?
C32 P2 Pd1 111.01(9) . . ?
C1 P2 Pd1 115.67(8) . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 118.4(2) . . ?
C3 C2 C1 122.8(2) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.8(3) . . ?
C4 C5 C6 119.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C6 C7 C2 120.7(3) . . ?
C13 C8 C9 108.2(2) . . ?
C13 C8 P1 117.58(19) . . ?
C9 C8 P1 112.19(19) . . ?
C10 C9 C8 109.1(2) . . ?
C11 C10 C9 111.1(2) . . ?
C10 C11 C12 111.1(2) . . ?
C11 C12 C13 111.7(2) . . ?
C12 C13 C8 108.7(2) . . ?
C15 C14 C19 107.1(2) . . ?
C15 C14 P1 116.45(18) . . ?
C19 C14 P1 114.0(2) . . ?
C16 C15 C14 109.3(2) . . ?
C17 C16 C15 111.2(3) . . ?
C16 C17 C18 112.4(2) . . ?
C19 C18 C17 111.3(2) . . ?
C18 C19 C14 108.2(3) . . ?
C21 C20 C25 109.3(2) . . ?
C21 C20 P1 116.45(18) . . ?
C25 C20 P1 115.01(18) . . ?
C22 C21 C20 109.8(2) . . ?
C23 C22 C21 112.2(2) . . ?
C22 C23 C24 110.5(2) . . ?
C23 C24 C25 111.0(2) . . ?
C24 C25 C20 109.3(2) . . ?
C31 C26 C27 108.8(2) . . ?
C31 C26 P2 110.40(18) . . ?
C27 C26 P2 119.76(18) . . ?
C28 C27 C26 109.0(2) . . ?
C29 C28 C27 111.9(2) . . ?
C30 C29 C28 111.7(2) . . ?
C29 C30 C31 111.5(2) . . ?
C30 C31 C26 109.4(2) . . ?
C33 C32 C37 108.6(2) . . ?
C33 C32 P2 116.87(19) . . ?
C37 C32 P2 113.03(18) . . ?
C34 C33 C32 108.7(2) . . ?
C33 C34 C35 110.7(2) . . ?
C36 C35 C34 111.2(2) . . ?
C37 C36 C35 112.0(2) . . ?
C36 C37 C32 108.8(2) . . ?
Cl2_1 C1_1 Cl1_1 112.02(18) . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.055



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1HPdCl3
_database_code_depnum_ccdc_archive 'CCDC 2190327'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H59 Cl3 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C33 H61 Cl5 P2 Pd'
_chemical_formula_weight         803.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   9.83040(10)
_cell_length_b                   16.81080(10)
_cell_length_c                   24.1396(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6640(10)
_cell_angle_gamma                90
_cell_volume                     3981.08(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19536
_cell_measurement_theta_min      3.2010
_cell_measurement_theta_max      76.5030

_exptl_crystal_description       block0
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.753
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.653
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            29158
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.670
_diffrn_reflns_theta_max         76.483
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7898
_reflns_number_gt                7444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+3.7706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7898
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.35968(2) 0.51158(2) 0.75468(2) 0.01300(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16818(5) 0.48011(3) 0.80127(2) 0.01859(10) Uani 1 1 d . . . . .
Cl2 Cl 0.35174(5) 0.64393(3) 0.78996(2) 0.01827(10) Uani 1 1 d . . . . .
Cl3 Cl 0.53934(5) 0.55362(3) 0.70375(2) 0.01884(10) Uani 1 1 d . . . . .
P1 P 0.56309(4) 0.33902(3) 0.84363(2) 0.01225(9) Uani 1 1 d . . . . .
P2 P 0.39246(5) 0.38430(3) 0.72744(2) 0.01251(9) Uani 1 1 d . . . . .
C1 C 0.54572(18) 0.33845(12) 0.76665(8) 0.0141(4) Uani 1 1 d . . . . .
H1 H 0.542803 0.280907 0.756139 0.017 Uiso 1 1 calc R U . . .
C2 C 0.67977(19) 0.37037(13) 0.74443(8) 0.0176(4) Uani 1 1 d . . . . .
H2A H 0.688561 0.350728 0.706605 0.026 Uiso 1 1 calc R U . . .
H2B H 0.757488 0.351903 0.768480 0.026 Uiso 1 1 calc R U . . .
H2C H 0.678005 0.428654 0.744168 0.026 Uiso 1 1 calc R U . . .
C3 C 0.39493(18) 0.34204(12) 0.87361(8) 0.0149(4) Uani 1 1 d . . . . .
H3 H 0.335524 0.375440 0.847736 0.018 Uiso 1 1 calc R U . . .
C4 C 0.32554(19) 0.25981(12) 0.87465(8) 0.0180(4) Uani 1 1 d . . . . .
H4A H 0.330386 0.233583 0.838114 0.022 Uiso 1 1 calc R U . . .
H4B H 0.373464 0.225760 0.903109 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1760(2) 0.26996(14) 0.88802(9) 0.0243(5) Uani 1 1 d . . . . .
H5A H 0.127526 0.301957 0.858528 0.029 Uiso 1 1 calc R U . . .
H5B H 0.131724 0.217113 0.888827 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1651(2) 0.31120(15) 0.94420(9) 0.0244(5) Uani 1 1 d . . . . .
H6A H 0.067990 0.320151 0.950872 0.029 Uiso 1 1 calc R U . . .
H6B H 0.204993 0.276624 0.974217 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2399(2) 0.39035(14) 0.94510(9) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.236120 0.414659 0.982330 0.026 Uiso 1 1 calc R U . . .
H7B H 0.193257 0.426722 0.917789 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3893(2) 0.38114(13) 0.93146(8) 0.0177(4) Uani 1 1 d . . . . .
H8A H 0.438428 0.347589 0.959906 0.021 Uiso 1 1 calc R U . . .
H8B H 0.433956 0.433930 0.931488 0.021 Uiso 1 1 calc R U . . .
C9 C 0.65839(19) 0.42316(11) 0.87505(8) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.644659 0.418291 0.915602 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5931(2) 0.50374(12) 0.85860(9) 0.0177(4) Uani 1 1 d . . . . .
H10A H 0.612933 0.517031 0.819984 0.021 Uiso 1 1 calc R U . . .
H10B H 0.492979 0.500416 0.860504 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6501(2) 0.56856(12) 0.89793(9) 0.0212(4) Uani 1 1 d . . . . .
H11A H 0.610219 0.620535 0.886452 0.025 Uiso 1 1 calc R U . . .
H11B H 0.623983 0.557141 0.936053 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8051(2) 0.57306(13) 0.89761(9) 0.0235(4) Uani 1 1 d . . . . .
H12A H 0.839725 0.613039 0.925127 0.028 Uiso 1 1 calc R U . . .
H12B H 0.830718 0.590512 0.860527 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8710(2) 0.49260(13) 0.91146(9) 0.0227(4) Uani 1 1 d . . . . .
H13A H 0.853967 0.478041 0.950153 0.027 Uiso 1 1 calc R U . . .
H13B H 0.970775 0.496807 0.908735 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8147(2) 0.42720(13) 0.87218(9) 0.0206(4) Uani 1 1 d . . . . .
H14A H 0.855859 0.375364 0.883192 0.025 Uiso 1 1 calc R U . . .
H14B H 0.837867 0.439048 0.833735 0.025 Uiso 1 1 calc R U . . .
C15 C 0.64691(19) 0.24476(11) 0.86348(8) 0.0144(4) Uani 1 1 d . . . . .
H15 H 0.580554 0.201814 0.852037 0.017 Uiso 1 1 calc R U . . .
C16 C 0.6706(2) 0.23811(12) 0.92704(8) 0.0165(4) Uani 1 1 d . . . . .
H16A H 0.740038 0.277360 0.940593 0.020 Uiso 1 1 calc R U . . .
H16B H 0.584785 0.249866 0.944786 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7188(2) 0.15421(12) 0.94256(9) 0.0195(4) Uani 1 1 d . . . . .
H17A H 0.734485 0.150339 0.983389 0.023 Uiso 1 1 calc R U . . .
H17B H 0.646853 0.115501 0.930657 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8499(2) 0.13327(13) 0.91536(9) 0.0214(4) Uani 1 1 d . . . . .
H18A H 0.924452 0.168521 0.930048 0.026 Uiso 1 1 calc R U . . .
H18B H 0.875902 0.077695 0.924557 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8312(2) 0.14266(12) 0.85260(9) 0.0193(4) Uani 1 1 d . . . . .
H19A H 0.765639 0.102144 0.837634 0.023 Uiso 1 1 calc R U . . .
H19B H 0.919467 0.132783 0.836232 0.023 Uiso 1 1 calc R U . . .
C20 C 0.77952(19) 0.22516(12) 0.83506(8) 0.0168(4) Uani 1 1 d . . . . .
H20A H 0.761787 0.226824 0.794240 0.020 Uiso 1 1 calc R U . . .
H20B H 0.849919 0.265472 0.845564 0.020 Uiso 1 1 calc R U . . .
C21 C 0.43751(19) 0.38219(12) 0.65387(8) 0.0153(4) Uani 1 1 d . . . . .
H21 H 0.528666 0.408493 0.653383 0.018 Uiso 1 1 calc R U . . .
C22 C 0.4548(2) 0.29966(12) 0.62765(8) 0.0193(4) Uani 1 1 d . . . . .
H22A H 0.517424 0.266957 0.651984 0.023 Uiso 1 1 calc R U . . .
H22B H 0.365530 0.272305 0.623739 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5126(2) 0.30871(14) 0.57047(9) 0.0251(5) Uani 1 1 d . . . . .
H23A H 0.604802 0.332420 0.574876 0.030 Uiso 1 1 calc R U . . .
H23B H 0.520758 0.255601 0.553282 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4210(2) 0.36129(13) 0.53263(8) 0.0229(4) Uani 1 1 d . . . . .
H24A H 0.332086 0.334583 0.524856 0.028 Uiso 1 1 calc R U . . .
H24B H 0.463427 0.368799 0.496885 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3980(2) 0.44237(13) 0.55899(8) 0.0203(4) Uani 1 1 d . . . . .
H25A H 0.333949 0.473827 0.534421 0.024 Uiso 1 1 calc R U . . .
H25B H 0.485528 0.471575 0.563023 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3399(2) 0.43323(12) 0.61608(8) 0.0178(4) Uani 1 1 d . . . . .
H26A H 0.249241 0.407474 0.611955 0.021 Uiso 1 1 calc R U . . .
H26B H 0.328741 0.486282 0.633005 0.021 Uiso 1 1 calc R U . . .
C27 C 0.25136(18) 0.31328(12) 0.73634(8) 0.0146(4) Uani 1 1 d . . . . .
H27 H 0.225355 0.320395 0.775414 0.018 Uiso 1 1 calc R U . . .
C28 C 0.28134(19) 0.22366(12) 0.73009(8) 0.0167(4) Uani 1 1 d . . . . .
H28A H 0.299574 0.211822 0.691083 0.020 Uiso 1 1 calc R U . . .
H28B H 0.363397 0.209202 0.753870 0.020 Uiso 1 1 calc R U . . .
C29 C 0.15899(19) 0.17440(13) 0.74698(8) 0.0187(4) Uani 1 1 d . . . . .
H29A H 0.177496 0.117248 0.741027 0.022 Uiso 1 1 calc R U . . .
H29B H 0.146921 0.182401 0.787002 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0279(2) 0.19784(13) 0.71358(9) 0.0208(4) Uani 1 1 d . . . . .
H30A H 0.034876 0.182693 0.674231 0.025 Uiso 1 1 calc R U . . .
H30B H -0.049912 0.168580 0.727886 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0020(2) 0.28715(13) 0.71736(9) 0.0210(4) Uani 1 1 d . . . . .
H31A H -0.015667 0.301192 0.756073 0.025 Uiso 1 1 calc R U . . .
H31B H -0.080092 0.301093 0.693437 0.025 Uiso 1 1 calc R U . . .
C32 C 0.12348(19) 0.33524(12) 0.69928(8) 0.0173(4) Uani 1 1 d . . . . .
H32A H 0.104439 0.392817 0.702579 0.021 Uiso 1 1 calc R U . . .
H32B H 0.138960 0.323513 0.659987 0.021 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.09903(7) 0.71553(5) 0.94371(3) 0.04688(18) Uani 1 1 d . . . . .
Cl2_1 Cl 0.31926(6) 0.59967(4) 0.95756(2) 0.03435(13) Uani 1 1 d . . . . .
C1_1 C 0.1956(3) 0.64438(17) 0.91116(10) 0.0355(6) Uani 1 1 d . . . . .
H1A_1 H 0.241736 0.669883 0.880505 0.043 Uiso 1 1 calc R U . . .
H1B_1 H 0.134118 0.602701 0.894875 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2675(5) . ?
Pd1 Cl1 2.3150(5) . ?
Pd1 Cl3 2.3253(5) . ?
Pd1 Cl2 2.3853(5) . ?
P1 C9 1.8339(19) . ?
P1 C15 1.8355(19) . ?
P1 C3 1.8472(19) . ?
P1 C1 1.8552(19) . ?
P2 C27 1.8531(19) . ?
P2 C21 1.8579(19) . ?
P2 C1 1.8914(19) . ?
C1 C2 1.550(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.542(3) . ?
C3 C8 1.548(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.540(3) . ?
C9 C14 1.544(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.541(3) . ?
C15 C20 1.547(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.539(3) . ?
C21 C26 1.542(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.533(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.541(3) . ?
C27 C28 1.544(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.537(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1_1 C1_1 1.745(3) . ?
Cl2_1 C1_1 1.768(3) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?

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
P2 Pd1 Cl1 93.455(17) . . ?
P2 Pd1 Cl3 90.379(17) . . ?
Cl1 Pd1 Cl3 174.242(18) . . ?
P2 Pd1 Cl2 172.826(17) . . ?
Cl1 Pd1 Cl2 89.630(16) . . ?
Cl3 Pd1 Cl2 87.055(16) . . ?
C9 P1 C15 110.42(9) . . ?
C9 P1 C3 105.25(9) . . ?
C15 P1 C3 108.63(9) . . ?
C9 P1 C1 115.48(9) . . ?
C15 P1 C1 105.56(9) . . ?
C3 P1 C1 111.42(8) . . ?
C27 P2 C21 108.93(9) . . ?
C27 P2 C1 104.92(8) . . ?
C21 P2 C1 103.86(8) . . ?
C27 P2 Pd1 116.94(6) . . ?
C21 P2 Pd1 110.01(6) . . ?
C1 P2 Pd1 111.28(6) . . ?
C2 C1 P1 108.60(13) . . ?
C2 C1 P2 110.70(13) . . ?
P1 C1 P2 121.23(10) . . ?
C2 C1 H1 105.0 . . ?
P1 C1 H1 105.0 . . ?
P2 C1 H1 105.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 108.94(16) . . ?
C4 C3 P1 112.93(13) . . ?
C8 C3 P1 116.72(13) . . ?
C4 C3 H3 105.8 . . ?
C8 C3 H3 105.8 . . ?
P1 C3 H3 105.8 . . ?
C5 C4 C3 109.54(17) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 110.99(17) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.35(17) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 112.18(18) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C3 109.05(16) . . ?
C7 C8 H8A 109.9 . . ?
C3 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C3 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C14 110.44(16) . . ?
C10 C9 P1 112.23(13) . . ?
C14 C9 P1 119.93(14) . . ?
C10 C9 H9 104.1 . . ?
C14 C9 H9 104.1 . . ?
P1 C9 H9 104.1 . . ?
C11 C10 C9 109.69(16) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 111.03(18) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.39(17) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.63(18) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 108.96(17) . . ?
C13 C14 H14A 109.9 . . ?
C9 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C9 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C20 110.38(15) . . ?
C16 C15 P1 111.05(13) . . ?
C20 C15 P1 116.42(14) . . ?
C16 C15 H15 106.1 . . ?
C20 C15 H15 106.1 . . ?
P1 C15 H15 106.1 . . ?
C17 C16 C15 109.63(16) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.42(17) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 110.65(17) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 112.75(17) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C15 110.20(16) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 109.83(16) . . ?
C22 C21 P2 116.73(14) . . ?
C26 C21 P2 112.18(13) . . ?
C22 C21 H21 105.7 . . ?
C26 C21 H21 105.7 . . ?
P2 C21 H21 105.7 . . ?
C23 C22 C21 109.75(17) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.03(17) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.44(18) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.03(17) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 109.51(16) . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C21 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 109.31(16) . . ?
C32 C27 P2 111.55(13) . . ?
C28 C27 P2 117.93(13) . . ?
C32 C27 H27 105.7 . . ?
C28 C27 H27 105.7 . . ?
P2 C27 H27 105.7 . . ?
C29 C28 C27 110.02(16) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 111.66(17) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.13(17) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.52(16) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C27 109.32(16) . . ?
C31 C32 H32A 109.8 . . ?
C27 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C27 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
Cl1_1 C1_1 Cl2_1 112.21(14) . . ?
Cl1_1 C1_1 H1A_1 109.2 . . ?
Cl2_1 C1_1 H1A_1 109.2 . . ?
Cl1_1 C1_1 H1B_1 109.2 . . ?
Cl2_1 C1_1 H1B_1 109.2 . . ?
H1A_1 C1_1 H1B_1 107.9 . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.066




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2HPdCl3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2190331'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H55 Cl3 P2 Pd'
_chemical_formula_sum            'C28 H55 Cl3 P2 Pd'
_chemical_formula_weight         666.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   17.0122(6)
_cell_length_b                   14.9105(3)
_cell_length_c                   18.1097(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.673(5)
_cell_angle_gamma                90
_cell_volume                     4325.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16441
_cell_measurement_theta_min      2.7400
_cell_measurement_theta_max      73.3900

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    5.940
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            8818
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         77.634
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8818
_reflns_number_gt                7851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+23.4518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8818
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.70553(2) 0.66181(2) 0.38951(2) 0.02747(11) Uani 1 1 d . . . . .
Cl1 Cl 0.59258(8) 0.62065(8) 0.28004(7) 0.0340(3) Uani 1 1 d . . . . .
Cl2 Cl 0.65263(10) 0.56805(9) 0.46574(7) 0.0439(3) Uani 1 1 d . . . . .
Cl3 Cl 0.80217(9) 0.70660(11) 0.50679(8) 0.0450(3) Uani 1 1 d . . . . .
P1 P 0.60041(8) 0.86938(7) 0.24467(6) 0.0223(2) Uani 1 1 d . . . . .
P2 P 0.76273(8) 0.73438(9) 0.30788(7) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.6828(4) 0.7991(4) 0.2297(3) 0.0363(12) Uani 1 1 d . . . . .
H1 H 0.645613 0.746424 0.208603 0.19(6) Uiso 1 1 calc R . . . .
C2 C 0.6979(4) 0.8175(4) 0.1580(3) 0.0373(12) Uani 1 1 d . . . . .
H2A H 0.644712 0.819100 0.114558 0.045 Uiso 1 1 calc R U . . .
H2B H 0.733489 0.770394 0.148467 0.045 Uiso 1 1 calc R U . . .
H2C H 0.725960 0.875637 0.162093 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4982(3) 0.8211(3) 0.1920(3) 0.0260(10) Uani 1 1 d . . . . .
H3 H 0.490322 0.771401 0.225891 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4879(3) 0.7783(3) 0.1121(3) 0.0278(10) Uani 1 1 d . . . . .
H4A H 0.494489 0.824599 0.075440 0.033 Uiso 1 1 calc R U . . .
H4AB H 0.531360 0.731998 0.118295 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4014(4) 0.7358(4) 0.0792(3) 0.0390(12) Uani 1 1 d . . . . .
H5A H 0.393833 0.710830 0.026559 0.047 Uiso 1 1 calc R U . . .
H5AB H 0.397460 0.685646 0.113574 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3324(4) 0.8028(4) 0.0729(4) 0.0455(14) Uani 1 1 d . . . . .
H6A H 0.277700 0.771937 0.053585 0.055 Uiso 1 1 calc R U . . .
H6AB H 0.332780 0.849983 0.034624 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3436(4) 0.8461(4) 0.1528(3) 0.0370(12) Uani 1 1 d . . . . .
H7A H 0.299855 0.892105 0.146551 0.044 Uiso 1 1 calc R U . . .
H7AB H 0.337218 0.799884 0.189589 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4286(3) 0.8890(3) 0.1860(3) 0.0303(10) Uani 1 1 d . . . . .
H8A H 0.435845 0.913488 0.238679 0.036 Uiso 1 1 calc R U . . .
H8AB H 0.432637 0.939466 0.151881 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6080(3) 0.8761(3) 0.3497(2) 0.0234(9) Uani 1 1 d . . . . .
H9 H 0.665554 0.855900 0.381175 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5471(3) 0.8131(3) 0.3712(3) 0.0276(10) Uani 1 1 d . . . . .
H10A H 0.489006 0.833301 0.344425 0.033 Uiso 1 1 calc R U . . .
H10B H 0.552656 0.751498 0.353165 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5658(4) 0.8129(3) 0.4602(3) 0.0349(12) Uani 1 1 d . . . . .
H11A H 0.526517 0.772104 0.473301 0.042 Uiso 1 1 calc R U . . .
H11B H 0.623224 0.790554 0.486867 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5573(4) 0.9065(3) 0.4885(3) 0.0343(12) Uani 1 1 d . . . . .
H12A H 0.570728 0.905993 0.546098 0.041 Uiso 1 1 calc R U . . .
H12B H 0.499072 0.927453 0.464177 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6162(4) 0.9698(3) 0.4670(3) 0.0336(11) Uani 1 1 d . . . . .
H13A H 0.674538 0.950453 0.493745 0.040 Uiso 1 1 calc R U . . .
H13B H 0.609837 1.031067 0.485294 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5981(4) 0.9713(3) 0.3782(3) 0.0303(11) Uani 1 1 d . . . . .
H14A H 0.637283 1.012654 0.365555 0.036 Uiso 1 1 calc R U . . .
H14B H 0.540538 0.993065 0.351210 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6049(3) 0.9842(3) 0.2084(3) 0.0274(10) Uani 1 1 d . . . . .
H15 H 0.566144 1.019572 0.228251 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6887(4) 1.0324(3) 0.2419(3) 0.0377(12) Uani 1 1 d . . . . .
H16A H 0.711417 1.023323 0.299328 0.045 Uiso 1 1 calc R U . . .
H16B H 0.728779 1.006721 0.218717 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6781(5) 1.1319(4) 0.2238(4) 0.0520(17) Uani 1 1 d . . . . .
H17A H 0.732776 1.162411 0.245506 0.062 Uiso 1 1 calc R U . . .
H17B H 0.639869 1.158157 0.248883 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6424(5) 1.1468(4) 0.1348(4) 0.0547(18) Uani 1 1 d . . . . .
H18A H 0.633549 1.211760 0.123689 0.066 Uiso 1 1 calc R U . . .
H18B H 0.682997 1.125211 0.110372 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5616(4) 1.0981(4) 0.0998(3) 0.0442(15) Uani 1 1 d . . . . .
H19A H 0.541192 1.106389 0.042231 0.053 Uiso 1 1 calc R U . . .
H19B H 0.519487 1.123883 0.120483 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5711(4) 0.9981(3) 0.1187(3) 0.0336(12) Uani 1 1 d . . . . .
H20A H 0.610077 0.971110 0.094890 0.040 Uiso 1 1 calc R U . . .
H20B H 0.516336 0.968016 0.096218 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8535(4) 0.8144(4) 0.3520(3) 0.0418(13) Uani 1 1 d . . . . .
C22 C 0.8780(4) 0.8681(5) 0.2911(4) 0.0503(16) Uani 1 1 d . . . . .
H22A H 0.890679 0.826764 0.254554 0.075 Uiso 1 1 calc R U . . .
H22B H 0.927424 0.904530 0.317682 0.075 Uiso 1 1 calc R U . . .
H22C H 0.831740 0.907365 0.262125 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9316(4) 0.7635(5) 0.4055(4) 0.0559(17) Uani 1 1 d . . . . .
H23A H 0.953187 0.724401 0.373231 0.084 Uiso 1 1 calc R U . . .
H23B H 0.916109 0.727128 0.443531 0.084 Uiso 1 1 calc R U . . .
H23C H 0.974644 0.806816 0.433350 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8270(4) 0.8829(5) 0.4031(4) 0.0495(15) Uani 1 1 d . . . . .
H24A H 0.776859 0.914806 0.370816 0.074 Uiso 1 1 calc R U . . .
H24B H 0.872309 0.926081 0.425378 0.074 Uiso 1 1 calc R U . . .
H24C H 0.815137 0.851434 0.445692 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7996(4) 0.6406(4) 0.2549(3) 0.0427(14) Uani 1 1 d . . . . .
C26 C 0.8695(4) 0.6661(5) 0.2225(4) 0.0556(18) Uani 1 1 d . . . . .
H26A H 0.889580 0.611981 0.203688 0.083 Uiso 1 1 calc R U . . .
H26B H 0.915734 0.693946 0.264109 0.083 Uiso 1 1 calc R U . . .
H26C H 0.847755 0.708445 0.178965 0.083 Uiso 1 1 calc R U . . .
C27 C 0.8339(5) 0.5671(5) 0.3179(4) 0.0573(18) Uani 1 1 d . . . . .
H27A H 0.787333 0.537357 0.328293 0.086 Uiso 1 1 calc R U . . .
H27B H 0.870824 0.594566 0.366361 0.086 Uiso 1 1 calc R U . . .
H27C H 0.865313 0.522900 0.299016 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7294(4) 0.5996(4) 0.1875(4) 0.0488(15) Uani 1 1 d . . . . .
H28A H 0.708780 0.643822 0.145354 0.073 Uiso 1 1 calc R U . . .
H28B H 0.683809 0.581762 0.206088 0.073 Uiso 1 1 calc R U . . .
H28C H 0.750276 0.546839 0.167733 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2959(13) . ?
Pd1 Cl3 2.3041(14) . ?
Pd1 Cl1 2.3312(13) . ?
Pd1 Cl2 2.3466(13) . ?
P1 C3 1.825(5) . ?
P1 C1 1.841(5) . ?
P1 C15 1.845(5) . ?
P1 C9 1.865(4) . ?
P2 C1 1.868(6) . ?
P2 C21 1.901(6) . ?
P2 C25 1.917(6) . ?
C1 C2 1.431(7) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.534(7) . ?
C3 C4 1.537(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.527(8) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.517(8) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.536(8) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.509(8) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C14 1.538(6) . ?
C9 C10 1.543(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.533(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(8) . ?
C15 C20 1.545(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.518(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.536(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.495(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(8) . ?
C21 C24 1.544(9) . ?
C21 C23 1.553(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.519(9) . ?
C25 C26 1.541(9) . ?
C25 C27 1.549(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
P2 Pd1 Cl3 97.55(5) . . ?
P2 Pd1 Cl1 89.04(5) . . ?
Cl3 Pd1 Cl1 171.23(5) . . ?
P2 Pd1 Cl2 171.55(5) . . ?
Cl3 Pd1 Cl2 85.78(5) . . ?
Cl1 Pd1 Cl2 88.50(5) . . ?
C3 P1 C1 109.7(3) . . ?
C3 P1 C15 109.0(2) . . ?
C1 P1 C15 110.6(2) . . ?
C3 P1 C9 106.3(2) . . ?
C1 P1 C9 112.7(2) . . ?
C15 P1 C9 108.4(2) . . ?
C1 P2 C21 106.0(3) . . ?
C1 P2 C25 105.9(2) . . ?
C21 P2 C25 108.2(3) . . ?
C1 P2 Pd1 111.93(18) . . ?
C21 P2 Pd1 119.04(17) . . ?
C25 P2 Pd1 105.06(19) . . ?
C2 C1 P1 113.8(4) . . ?
C2 C1 P2 118.6(4) . . ?
P1 C1 P2 125.3(3) . . ?
C2 C1 H1 95.1 . . ?
P1 C1 H1 95.1 . . ?
P2 C1 H1 95.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 111.5(4) . . ?
C8 C3 P1 110.7(3) . . ?
C4 C3 P1 116.3(4) . . ?
C8 C3 H3 105.8 . . ?
C4 C3 H3 105.8 . . ?
P1 C3 H3 105.8 . . ?
C5 C4 C3 109.3(4) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.3 . . ?
C6 C5 C4 112.1(5) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5AB 109.2 . . ?
C4 C5 H5AB 109.2 . . ?
H5A C5 H5AB 107.9 . . ?
C5 C6 C7 111.1(5) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6AB 109.4 . . ?
C7 C6 H6AB 109.4 . . ?
H6A C6 H6AB 108.0 . . ?
C8 C7 C6 110.6(5) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7AB 109.5 . . ?
C6 C7 H7AB 109.5 . . ?
H7A C7 H7AB 108.1 . . ?
C7 C8 C3 111.2(4) . . ?
C7 C8 H8A 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C7 C8 H8AB 109.4 . . ?
C3 C8 H8AB 109.4 . . ?
H8A C8 H8AB 108.0 . . ?
C14 C9 C10 108.6(4) . . ?
C14 C9 P1 114.5(3) . . ?
C10 C9 P1 113.8(3) . . ?
C14 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
P1 C9 H9 106.5 . . ?
C11 C10 C9 110.3(4) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.2(4) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 109.9(4) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 111.2(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 109.4(4) . . ?
C13 C14 H14A 109.8 . . ?
C9 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C9 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C20 108.7(4) . . ?
C16 C15 P1 116.1(4) . . ?
C20 C15 P1 117.0(3) . . ?
C16 C15 H15 104.5 . . ?
C20 C15 H15 104.5 . . ?
P1 C15 H15 104.5 . . ?
C17 C16 C15 110.3(5) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 110.1(5) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 110.8(5) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.5(5) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C15 109.9(4) . . ?
C19 C20 H20A 109.7 . . ?
C15 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C15 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C24 107.0(5) . . ?
C22 C21 C23 108.7(5) . . ?
C24 C21 C23 108.1(5) . . ?
C22 C21 P2 113.9(4) . . ?
C24 C21 P2 107.9(4) . . ?
C23 C21 P2 111.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 107.0(5) . . ?
C28 C25 C27 107.8(6) . . ?
C26 C25 C27 107.9(5) . . ?
C28 C25 P2 113.2(4) . . ?
C26 C25 P2 115.9(5) . . ?
C27 C25 P2 104.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.113




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1PdBr2
_database_code_depnum_ccdc_archive 'CCDC 2190328'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 Br2 P2 Pd'
_chemical_formula_sum            'C32 H58 Br2 P2 Pd'
_chemical_formula_weight         770.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.53750(10)
_cell_length_b                   17.5174(2)
_cell_length_c                   18.2109(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9380(10)
_cell_angle_gamma                90
_cell_volume                     3357.12(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19919
_cell_measurement_theta_min      3.5110
_cell_measurement_theta_max      76.1780

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    8.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            43386
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         77.093
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7005
_reflns_number_gt                6431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+5.9187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.38739(2) 0.75903(2) 0.65817(2) 0.01516(7) Uani 1 1 d . . . . .
Br1 Br 0.61736(3) 0.73167(2) 0.63269(2) 0.02743(10) Uani 1 1 d . . . . .
Br2 Br 0.37961(3) 0.88129(2) 0.58930(2) 0.02139(9) Uani 1 1 d . . . . .
P1 P 0.39416(7) 0.66574(4) 0.81154(4) 0.01368(15) Uani 1 1 d . . . . .
P2 P 0.19762(7) 0.73016(4) 0.68890(4) 0.01393(15) Uani 1 1 d . . . . .
C1 C 0.3165(3) 0.66404(17) 0.72128(16) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.3142(3) 0.58497(18) 0.68443(18) 0.0218(7) Uani 1 1 d . . . . .
H2A H 0.324841 0.590866 0.631586 0.033 Uiso 1 1 calc R U . . .
H2B H 0.232663 0.560025 0.692137 0.033 Uiso 1 1 calc R U . . .
H2C H 0.383475 0.553663 0.706083 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3947(3) 0.76418(17) 0.84982(18) 0.0171(6) Uani 1 1 d . . . . .
H3 H 0.320467 0.790897 0.824899 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3754(3) 0.76985(19) 0.93296(18) 0.0219(7) Uani 1 1 d . . . . .
H4A H 0.298128 0.741284 0.945005 0.026 Uiso 1 1 calc R U . . .
H4B H 0.448976 0.746730 0.960719 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3619(4) 0.8536(2) 0.9554(2) 0.0291(8) Uani 1 1 d . . . . .
H5A H 0.283699 0.874945 0.931007 0.035 Uiso 1 1 calc R U . . .
H5B H 0.353106 0.856487 1.009233 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4758(4) 0.9017(2) 0.9349(2) 0.0331(8) Uani 1 1 d . . . . .
H6A H 0.460460 0.955866 0.947012 0.040 Uiso 1 1 calc R U . . .
H6B H 0.552717 0.884558 0.963891 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4975(4) 0.8941(2) 0.8532(2) 0.0279(7) Uani 1 1 d . . . . .
H7A H 0.574371 0.923266 0.841556 0.033 Uiso 1 1 calc R U . . .
H7B H 0.424207 0.916312 0.824506 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5139(3) 0.81075(18) 0.83094(18) 0.0193(6) Uani 1 1 d . . . . .
H8A H 0.590119 0.789103 0.857337 0.023 Uiso 1 1 calc R U . . .
H8B H 0.526224 0.807595 0.777495 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5619(3) 0.63814(18) 0.80884(17) 0.0160(6) Uani 1 1 d . . . . .
H9 H 0.606324 0.684110 0.790161 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5987(3) 0.57197(18) 0.75833(18) 0.0195(6) Uani 1 1 d . . . . .
H10A H 0.563783 0.523321 0.776229 0.023 Uiso 1 1 calc R U . . .
H10B H 0.563254 0.580963 0.707678 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7436(3) 0.5674(2) 0.75869(19) 0.0222(7) Uani 1 1 d . . . . .
H11A H 0.768057 0.524193 0.727339 0.027 Uiso 1 1 calc R U . . .
H11B H 0.776783 0.614844 0.737245 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8042(3) 0.5566(2) 0.8357(2) 0.0233(7) Uani 1 1 d . . . . .
H12A H 0.897836 0.556981 0.833480 0.028 Uiso 1 1 calc R U . . .
H12B H 0.778640 0.506539 0.855334 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7631(3) 0.62033(19) 0.88717(18) 0.0202(6) Uani 1 1 d . . . . .
H13A H 0.798395 0.610151 0.937645 0.024 Uiso 1 1 calc R U . . .
H13B H 0.797710 0.669687 0.870855 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6184(3) 0.6257(2) 0.88777(18) 0.0203(6) Uani 1 1 d . . . . .
H14A H 0.594230 0.668629 0.919476 0.024 Uiso 1 1 calc R U . . .
H14B H 0.583878 0.578013 0.908140 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3147(3) 0.60289(18) 0.87512(17) 0.0169(6) Uani 1 1 d . . . . .
H15 H 0.351708 0.614536 0.925529 0.020 Uiso 1 1 calc R U . . .
C16 C 0.1716(3) 0.62016(19) 0.87586(18) 0.0191(6) Uani 1 1 d . . . . .
H16A H 0.158636 0.675403 0.884186 0.023 Uiso 1 1 calc R U . . .
H16B H 0.129816 0.606597 0.827693 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1121(3) 0.5744(2) 0.93671(18) 0.0206(6) Uani 1 1 d . . . . .
H17A H 0.020032 0.585659 0.936717 0.025 Uiso 1 1 calc R U . . .
H17B H 0.151340 0.589755 0.985035 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1319(3) 0.4886(2) 0.92512(19) 0.0225(7) Uani 1 1 d . . . . .
H18A H 0.095264 0.459880 0.965805 0.027 Uiso 1 1 calc R U . . .
H18B H 0.087181 0.472549 0.878522 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2731(3) 0.47025(19) 0.92246(19) 0.0224(7) Uani 1 1 d . . . . .
H19A H 0.283881 0.415092 0.912676 0.027 Uiso 1 1 calc R U . . .
H19B H 0.316243 0.481894 0.970736 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3348(3) 0.51674(18) 0.86228(18) 0.0187(6) Uani 1 1 d . . . . .
H20A H 0.296687 0.502132 0.813481 0.022 Uiso 1 1 calc R U . . .
H20B H 0.426929 0.505442 0.862922 0.022 Uiso 1 1 calc R U . . .
C21 C 0.0950(3) 0.78508(18) 0.75033(17) 0.0165(6) Uani 1 1 d . . . . .
H21 H 0.131928 0.779474 0.801734 0.020 Uiso 1 1 calc R U . . .
C22 C 0.1013(3) 0.87017(18) 0.72997(19) 0.0212(6) Uani 1 1 d . . . . .
H22A H 0.190480 0.887961 0.735414 0.025 Uiso 1 1 calc R U . . .
H22B H 0.071530 0.877077 0.677952 0.025 Uiso 1 1 calc R U . . .
C23 C 0.0185(3) 0.9181(2) 0.7795(2) 0.0274(7) Uani 1 1 d . . . . .
H23A H 0.054413 0.915861 0.830817 0.033 Uiso 1 1 calc R U . . .
H23B H 0.019521 0.972032 0.763371 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1183(3) 0.8892(2) 0.7769(2) 0.0250(7) Uani 1 1 d . . . . .
H24A H -0.168155 0.919551 0.811045 0.030 Uiso 1 1 calc R U . . .
H24B H -0.156951 0.896046 0.726604 0.030 Uiso 1 1 calc R U . . .
C25 C -0.1236(3) 0.80552(19) 0.79794(18) 0.0204(6) Uani 1 1 d . . . . .
H25A H -0.212841 0.787725 0.793347 0.024 Uiso 1 1 calc R U . . .
H25B H -0.093062 0.799513 0.849932 0.024 Uiso 1 1 calc R U . . .
C26 C -0.0426(3) 0.75635(18) 0.74932(18) 0.0189(6) Uani 1 1 d . . . . .
H26A H -0.079453 0.757247 0.698223 0.023 Uiso 1 1 calc R U . . .
H26B H -0.043466 0.702872 0.766876 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1025(3) 0.68880(18) 0.61093(17) 0.0186(6) Uani 1 1 d . . . . .
H27 H 0.165733 0.662969 0.580197 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0028(3) 0.62686(19) 0.62552(19) 0.0216(7) Uani 1 1 d . . . . .
H28A H 0.041837 0.586214 0.656965 0.026 Uiso 1 1 calc R U . . .
H28B H -0.068265 0.649533 0.651573 0.026 Uiso 1 1 calc R U . . .
C29 C -0.0471(4) 0.5929(2) 0.5523(2) 0.0274(7) Uani 1 1 d . . . . .
H29A H -0.112105 0.553672 0.561405 0.033 Uiso 1 1 calc R U . . .
H29B H 0.023413 0.567916 0.527670 0.033 Uiso 1 1 calc R U . . .
C30 C -0.1055(4) 0.6552(2) 0.5023(2) 0.0305(8) Uani 1 1 d . . . . .
H30A H -0.134873 0.632455 0.454656 0.037 Uiso 1 1 calc R U . . .
H30B H -0.180269 0.677382 0.525311 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0092(4) 0.7182(2) 0.48908(19) 0.0280(8) Uani 1 1 d . . . . .
H31A H -0.050675 0.758875 0.458676 0.034 Uiso 1 1 calc R U . . .
H31B H 0.061283 0.696966 0.461528 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0446(3) 0.7528(2) 0.56156(19) 0.0224(7) Uani 1 1 d . . . . .
H32A H -0.023913 0.778870 0.587018 0.027 Uiso 1 1 calc R U . . .
H32B H 0.110764 0.790948 0.551401 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.1639(8) . ?
Pd1 C1 2.176(3) . ?
Pd1 Br2 2.4812(4) . ?
Pd1 Br1 2.5362(4) . ?
P1 C1 1.799(3) . ?
P1 C15 1.831(3) . ?
P1 C9 1.835(3) . ?
P1 C3 1.860(3) . ?
P2 C1 1.784(3) . ?
P2 C27 1.844(3) . ?
P2 C21 1.863(3) . ?
C1 C2 1.539(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.541(4) . ?
C3 C8 1.551(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.532(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.522(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.542(4) . ?
C9 C14 1.543(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(4) . ?
C15 C20 1.543(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.528(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.534(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.526(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.534(4) . ?
C21 C22 1.538(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.537(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.543(4) . ?
C27 C28 1.543(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.528(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.530(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.534(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
P2 Pd1 C1 48.54(8) . . ?
P2 Pd1 Br2 108.99(2) . . ?
C1 Pd1 Br2 157.46(8) . . ?
P2 Pd1 Br1 155.16(2) . . ?
C1 Pd1 Br1 108.02(8) . . ?
Br2 Pd1 Br1 94.458(14) . . ?
C1 P1 C15 111.50(14) . . ?
C1 P1 C9 111.40(14) . . ?
C15 P1 C9 109.32(14) . . ?
C1 P1 C3 110.50(14) . . ?
C15 P1 C3 108.24(15) . . ?
C9 P1 C3 105.66(14) . . ?
C1 P2 C27 110.13(15) . . ?
C1 P2 C21 123.79(14) . . ?
C27 P2 C21 110.86(14) . . ?
C1 P2 Pd1 66.09(10) . . ?
C27 P2 Pd1 111.45(11) . . ?
C21 P2 Pd1 127.39(10) . . ?
C2 C1 P2 116.4(2) . . ?
C2 C1 P1 114.2(2) . . ?
P2 C1 P1 124.77(18) . . ?
C2 C1 Pd1 117.1(2) . . ?
P2 C1 Pd1 65.37(10) . . ?
P1 C1 Pd1 108.51(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 109.4(3) . . ?
C4 C3 P1 115.5(2) . . ?
C8 C3 P1 113.0(2) . . ?
C4 C3 H3 106.1 . . ?
C8 C3 H3 106.1 . . ?
P1 C3 H3 106.1 . . ?
C5 C4 C3 110.1(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 112.2(3) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 110.5(3) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 111.6(3) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C3 109.8(3) . . ?
C7 C8 H8A 109.7 . . ?
C3 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C3 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C14 110.6(3) . . ?
C10 C9 P1 119.1(2) . . ?
C14 C9 P1 109.8(2) . . ?
C10 C9 H9 105.4 . . ?
C14 C9 H9 105.4 . . ?
P1 C9 H9 105.4 . . ?
C11 C10 C9 108.6(3) . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 112.5(3) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 110.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.2(3) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 109.9(3) . . ?
C13 C14 H14A 109.7 . . ?
C9 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C9 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C20 109.6(3) . . ?
C16 C15 P1 111.6(2) . . ?
C20 C15 P1 114.9(2) . . ?
C16 C15 H15 106.8 . . ?
C20 C15 H15 106.8 . . ?
P1 C15 H15 106.8 . . ?
C17 C16 C15 110.0(3) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 110.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.5(3) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.1(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C15 110.1(3) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 111.6(3) . . ?
C26 C21 P2 113.6(2) . . ?
C22 C21 P2 108.8(2) . . ?
C26 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
P2 C21 H21 107.5 . . ?
C23 C22 C21 110.8(3) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.3(3) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.1(3) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.7(3) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 111.4(3) . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 111.0(3) . . ?
C32 C27 P2 110.3(2) . . ?
C28 C27 P2 119.5(2) . . ?
C32 C27 H27 104.9 . . ?
C28 C27 H27 104.9 . . ?
P2 C27 H27 104.9 . . ?
C29 C28 C27 109.3(3) . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 C30 110.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 111.0(3) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.6(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C27 109.4(3) . . ?
C31 C32 H32A 109.8 . . ?
C27 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C27 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.110



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1PdCl2
_database_code_depnum_ccdc_archive 'CCDC 2190329'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 Cl2 P2 Pd'
_chemical_formula_sum            'C32 H58 Cl2 P2 Pd'
_chemical_formula_weight         682.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

_vrf_PLAT342_IR-028_1_twin1_hklf5 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00816 Ang.
RESPONSE: This bond correpsonds to a disordered THF
;
_vrf_PLAT410_IR-028_1_twin1_hklf5 
;
PROBLEM: Short Intra H...H Contact H15 ..H21 . 1.90 Ang.
RESPONSE: This contact correpsonds to a disordered THF
;


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'

_cell_length_a                   9.84400(10)
_cell_length_b                   16.99413(17)
_cell_length_c                   19.4275(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.2226(10)
_cell_angle_gamma                90
_cell_volume                     3216.61(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11347
_cell_measurement_theta_min      9.1110
_cell_measurement_theta_max      76.4330

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    7.257
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            13333
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         77.009
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13333
_reflns_number_gt                11077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²+2.2595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13333
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41507(4) 0.51018(2) 0.67508(2) 0.02483(16) Uani 1 1 d . . . . .
Cl1 Cl 0.36192(16) 0.60379(9) 0.76068(8) 0.0431(4) Uani 1 1 d . . . . .
Cl2 Cl 0.53113(13) 0.59786(7) 0.60656(6) 0.0286(3) Uani 1 1 d . . . . .
P1 P 0.35006(13) 0.36117(7) 0.78112(6) 0.0243(3) Uani 1 1 d . . . . .
P2 P 0.38914(13) 0.39687(7) 0.62399(6) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.3027(5) 0.4096(3) 0.6987(2) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.1486(5) 0.4316(3) 0.6843(3) 0.0335(12) Uani 1 1 d . . . . .
H2A H 0.138749 0.488902 0.686381 0.050 Uiso 1 1 calc R U . . .
H2B H 0.100129 0.407063 0.719437 0.050 Uiso 1 1 calc R U . . .
H2C H 0.109486 0.412790 0.638027 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2781(5) 0.2606(3) 0.7769(3) 0.0262(10) Uani 1 1 d . . . . .
H3 H 0.320359 0.232236 0.819716 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1209(6) 0.2574(3) 0.7751(3) 0.0330(11) Uani 1 1 d . . . . .
H4A H 0.095896 0.282213 0.817603 0.040 Uiso 1 1 calc R U . . .
H4B H 0.075732 0.287266 0.734391 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0703(6) 0.1725(3) 0.7705(3) 0.0367(12) Uani 1 1 d . . . . .
H5A H -0.030718 0.171738 0.768675 0.044 Uiso 1 1 calc R U . . .
H5B H 0.110975 0.143523 0.812716 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1090(6) 0.1314(4) 0.7063(3) 0.0366(12) Uani 1 1 d . . . . .
H6A H 0.064562 0.158510 0.663812 0.044 Uiso 1 1 calc R U . . .
H6B H 0.076204 0.076319 0.704808 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2645(6) 0.1328(3) 0.7084(3) 0.0327(11) Uani 1 1 d . . . . .
H7A H 0.307952 0.101677 0.748656 0.039 Uiso 1 1 calc R U . . .
H7B H 0.288633 0.108159 0.665576 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3199(6) 0.2165(3) 0.7142(3) 0.0284(10) Uani 1 1 d . . . . .
H8A H 0.285210 0.245597 0.671083 0.034 Uiso 1 1 calc R U . . .
H8B H 0.421294 0.214928 0.718476 0.034 Uiso 1 1 calc R U . . .
C9A C 0.3013(12) 0.4208(7) 0.8528(6) 0.023(2) Uani 0.726(13) 1 d . . P A 1
H9A H 0.369213 0.464901 0.859095 0.028 Uiso 0.726(13) 1 calc R U P A 1
C10A C 0.3290(13) 0.3714(8) 0.9219(8) 0.028(2) Uani 0.726(13) 1 d . . P A 1
H10A H 0.263690 0.326887 0.919657 0.033 Uiso 0.726(13) 1 calc R U P A 1
H10B H 0.423259 0.349666 0.927460 0.033 Uiso 0.726(13) 1 calc R U P A 1
C11A C 0.3124(9) 0.4231(5) 0.9834(4) 0.035(2) Uani 0.726(13) 1 d . . P A 1
H11A H 0.327222 0.391078 1.026340 0.042 Uiso 0.726(13) 1 calc R U P A 1
H11B H 0.383456 0.464777 0.987603 0.042 Uiso 0.726(13) 1 calc R U P A 1
C12A C 0.1726(11) 0.4610(7) 0.9769(5) 0.034(2) Uani 0.726(13) 1 d . . P A 1
H12A H 0.167485 0.495198 1.017740 0.040 Uiso 0.726(13) 1 calc R U P A 1
H12B H 0.101429 0.419721 0.976231 0.040 Uiso 0.726(13) 1 calc R U P A 1
C13A C 0.1449(11) 0.5097(11) 0.9108(11) 0.029(3) Uani 0.726(13) 1 d . . P A 1
H13A H 0.210250 0.554323 0.914007 0.035 Uiso 0.726(13) 1 calc R U P A 1
H13B H 0.050990 0.531779 0.906625 0.035 Uiso 0.726(13) 1 calc R U P A 1
C14A C 0.1590(7) 0.4609(4) 0.8446(3) 0.0272(17) Uani 0.726(13) 1 d . . P A 1
H14A H 0.085979 0.420392 0.837476 0.033 Uiso 0.726(13) 1 calc R U P A 1
H14B H 0.148249 0.495770 0.803341 0.033 Uiso 0.726(13) 1 calc R U P A 1
C9B C 0.261(3) 0.3992(19) 0.8563(18) 0.029(6) Uani 0.274(13) 1 d . . P A 2
H9B H 0.161703 0.387370 0.841627 0.035 Uiso 0.274(13) 1 calc R U P A 2
C10B C 0.296(4) 0.356(3) 0.920(3) 0.028(2) Uani 0.274(13) 1 d . . P A 2
H10C H 0.396472 0.361120 0.934849 0.033 Uiso 0.274(13) 1 calc R U P A 2
H10D H 0.275104 0.300094 0.910977 0.033 Uiso 0.274(13) 1 calc R U P A 2
C11B C 0.216(2) 0.3872(13) 0.9806(12) 0.035(5) Uani 0.274(13) 1 d . . P A 2
H11C H 0.119835 0.369319 0.971321 0.042 Uiso 0.274(13) 1 calc R U P A 2
H11D H 0.258531 0.363577 1.025177 0.042 Uiso 0.274(13) 1 calc R U P A 2
C12B C 0.219(3) 0.476(2) 0.9876(17) 0.034(2) Uani 0.274(13) 1 d . . P A 2
H12C H 0.312076 0.493742 1.008209 0.040 Uiso 0.274(13) 1 calc R U P A 2
H12D H 0.153486 0.493130 1.018834 0.040 Uiso 0.274(13) 1 calc R U P A 2
C13B C 0.180(5) 0.515(3) 0.915(3) 0.029(3) Uani 0.274(13) 1 d . . P A 2
H13C H 0.083362 0.501690 0.896851 0.035 Uiso 0.274(13) 1 calc R U P A 2
H13D H 0.186685 0.572737 0.919686 0.035 Uiso 0.274(13) 1 calc R U P A 2
C14B C 0.267(3) 0.4890(11) 0.8650(12) 0.035(6) Uani 0.274(13) 1 d . . P A 2
H14C H 0.362947 0.505332 0.881037 0.042 Uiso 0.274(13) 1 calc R U P A 2
H14D H 0.236943 0.514391 0.819500 0.042 Uiso 0.274(13) 1 calc R U P A 2
C15 C 0.5381(5) 0.3544(3) 0.8018(3) 0.0279(10) Uani 1 1 d . . . . .
H15 H 0.571739 0.349841 0.755794 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6064(6) 0.4301(3) 0.8354(3) 0.0300(11) Uani 1 1 d . . . . .
H16A H 0.572430 0.476507 0.807219 0.036 Uiso 1 1 calc R U . . .
H16B H 0.581806 0.436864 0.882657 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7623(6) 0.4244(3) 0.8394(3) 0.0336(12) Uani 1 1 d . . . . .
H17A H 0.805296 0.471810 0.862916 0.040 Uiso 1 1 calc R U . . .
H17B H 0.786997 0.422668 0.791816 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8177(6) 0.3508(3) 0.8795(3) 0.0356(12) Uani 1 1 d . . . . .
H18A H 0.917999 0.347104 0.879148 0.043 Uiso 1 1 calc R U . . .
H18B H 0.801544 0.355229 0.928467 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7491(6) 0.2768(4) 0.8477(4) 0.0431(14) Uani 1 1 d . . . . .
H19A H 0.782946 0.230869 0.876417 0.052 Uiso 1 1 calc R U . . .
H19B H 0.774458 0.269127 0.800614 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5931(6) 0.2811(3) 0.8424(4) 0.0395(13) Uani 1 1 d . . . . .
H20A H 0.566728 0.282776 0.889724 0.047 Uiso 1 1 calc R U . . .
H20B H 0.551771 0.233428 0.818733 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5357(5) 0.3271(3) 0.6215(3) 0.0278(10) Uani 1 1 d . . . . .
H21 H 0.552503 0.299752 0.667563 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6633(6) 0.3759(4) 0.6145(4) 0.0447(15) Uani 1 1 d . . . . .
H22A H 0.678805 0.414692 0.652825 0.054 Uiso 1 1 calc R U . . .
H22B H 0.648778 0.405228 0.569959 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7903(7) 0.3226(4) 0.6166(5) 0.0555(18) Uani 1 1 d . . . . .
H23A H 0.870934 0.354989 0.609954 0.067 Uiso 1 1 calc R U . . .
H23B H 0.809462 0.296985 0.662716 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7683(7) 0.2598(4) 0.5603(4) 0.0486(16) Uani 1 1 d . . . . .
H24A H 0.756863 0.284989 0.513910 0.058 Uiso 1 1 calc R U . . .
H24B H 0.849588 0.224907 0.564075 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6416(6) 0.2115(4) 0.5680(3) 0.0373(13) Uani 1 1 d . . . . .
H25A H 0.656598 0.182979 0.612905 0.045 Uiso 1 1 calc R U . . .
H25B H 0.626721 0.171952 0.530256 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5134(6) 0.2635(4) 0.5652(3) 0.0386(13) Uani 1 1 d . . . . .
H26A H 0.493546 0.288664 0.518912 0.046 Uiso 1 1 calc R U . . .
H26B H 0.433542 0.230669 0.572265 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2768(6) 0.3866(3) 0.5396(3) 0.0307(11) Uani 1 1 d . . . . .
H27 H 0.339698 0.373119 0.505247 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1737(6) 0.3176(3) 0.5364(3) 0.0332(11) Uani 1 1 d . . . . .
H28A H 0.223783 0.267828 0.548322 0.040 Uiso 1 1 calc R U . . .
H28B H 0.109752 0.326249 0.570589 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0928(6) 0.3116(4) 0.4633(3) 0.0373(12) Uani 1 1 d . . . . .
H29A H 0.156109 0.298548 0.429681 0.045 Uiso 1 1 calc R U . . .
H29B H 0.024373 0.268731 0.462069 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0196(6) 0.3888(4) 0.4422(3) 0.0341(12) Uani 1 1 d . . . . .
H30A H -0.045520 0.401343 0.474976 0.041 Uiso 1 1 calc R U . . .
H30B H -0.033118 0.383581 0.395034 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1250(5) 0.4551(3) 0.4427(3) 0.0317(11) Uani 1 1 d . . . . .
H31A H 0.076758 0.505087 0.429246 0.038 Uiso 1 1 calc R U . . .
H31B H 0.186800 0.443552 0.408022 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2105(6) 0.4646(3) 0.5146(3) 0.0314(11) Uani 1 1 d . . . . .
H32A H 0.282765 0.504622 0.512171 0.038 Uiso 1 1 calc R U . . .
H32B H 0.150822 0.483197 0.548171 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.122(5) . ?
Pd1 P2 2.1647(13) . ?
Pd1 Cl2 2.3943(11) . ?
Pd1 Cl1 2.4122(14) . ?
P1 C1 1.801(5) . ?
P1 C9A 1.840(12) . ?
P1 C15 1.841(5) . ?
P1 C3 1.847(5) . ?
P1 C9B 1.92(4) . ?
P2 C1 1.798(5) . ?
P2 C27 1.850(5) . ?
P2 C21 1.874(6) . ?
C1 C2 1.549(7) . ?
C3 C8 1.536(7) . ?
C3 C4 1.544(7) . ?
C4 C5 1.525(8) . ?
C5 C6 1.525(8) . ?
C6 C7 1.525(9) . ?
C7 C8 1.521(7) . ?
C9A C14A 1.545(14) . ?
C9A C10A 1.575(19) . ?
C10A C11A 1.510(16) . ?
C11A C12A 1.509(14) . ?
C12A C13A 1.52(2) . ?
C13A C14A 1.55(2) . ?
C9B C10B 1.43(6) . ?
C9B C14B 1.54(4) . ?
C10B C11B 1.60(5) . ?
C11B C12B 1.52(4) . ?
C12B C13B 1.56(7) . ?
C13B C14B 1.45(6) . ?
C15 C20 1.531(7) . ?
C15 C16 1.552(7) . ?
C16 C17 1.528(8) . ?
C17 C18 1.532(8) . ?
C18 C19 1.516(8) . ?
C19 C20 1.526(8) . ?
C21 C22 1.528(8) . ?
C21 C26 1.530(7) . ?
C22 C23 1.540(9) . ?
C23 C24 1.521(11) . ?
C24 C25 1.517(9) . ?
C25 C26 1.536(8) . ?
C27 C32 1.526(8) . ?
C27 C28 1.546(7) . ?
C28 C29 1.529(7) . ?
C29 C30 1.524(8) . ?
C30 C31 1.531(8) . ?
C31 C32 1.532(7) . ?

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
C1 Pd1 P2 49.58(14) . . ?
C1 Pd1 Cl2 157.93(14) . . ?
P2 Pd1 Cl2 109.45(5) . . ?
C1 Pd1 Cl1 102.18(14) . . ?
P2 Pd1 Cl1 151.62(5) . . ?
Cl2 Pd1 Cl1 98.09(5) . . ?
C1 P1 C9A 111.0(4) . . ?
C1 P1 C15 110.3(2) . . ?
C9A P1 C15 103.4(4) . . ?
C1 P1 C3 109.5(2) . . ?
C9A P1 C3 113.8(4) . . ?
C15 P1 C3 108.6(2) . . ?
C1 P1 C9B 115.8(10) . . ?
C15 P1 C9B 114.1(10) . . ?
C3 P1 C9B 97.6(10) . . ?
C1 P2 C27 115.8(2) . . ?
C1 P2 C21 123.5(2) . . ?
C27 P2 C21 106.4(2) . . ?
C1 P2 Pd1 63.98(16) . . ?
C27 P2 Pd1 120.43(19) . . ?
C21 P2 Pd1 122.28(17) . . ?
C2 C1 P2 116.6(4) . . ?
C2 C1 P1 113.2(4) . . ?
P2 C1 P1 124.8(3) . . ?
C2 C1 Pd1 107.1(3) . . ?
P2 C1 Pd1 66.44(17) . . ?
P1 C1 Pd1 118.9(2) . . ?
C8 C3 C4 110.2(4) . . ?
C8 C3 P1 110.0(3) . . ?
C4 C3 P1 114.3(4) . . ?
C5 C4 C3 110.7(5) . . ?
C4 C5 C6 111.2(5) . . ?
C5 C6 C7 109.8(5) . . ?
C8 C7 C6 111.4(5) . . ?
C7 C8 C3 112.4(4) . . ?
C14A C9A C10A 111.5(9) . . ?
C14A C9A P1 119.7(7) . . ?
C10A C9A P1 108.6(8) . . ?
C11A C10A C9A 109.8(10) . . ?
C12A C11A C10A 112.5(8) . . ?
C11A C12A C13A 110.7(9) . . ?
C12A C13A C14A 112.5(13) . . ?
C9A C14A C13A 109.7(8) . . ?
C10B C9B C14B 114(3) . . ?
C10B C9B P1 114(3) . . ?
C14B C9B P1 114(2) . . ?
C9B C10B C11B 113(4) . . ?
C12B C11B C10B 113(2) . . ?
C11B C12B C13B 110(3) . . ?
C14B C13B C12B 113(4) . . ?
C13B C14B C9B 111(3) . . ?
C20 C15 C16 111.0(4) . . ?
C20 C15 P1 115.7(4) . . ?
C16 C15 P1 113.7(4) . . ?
C17 C16 C15 109.9(5) . . ?
C16 C17 C18 111.1(5) . . ?
C19 C18 C17 111.4(5) . . ?
C18 C19 C20 111.9(5) . . ?
C19 C20 C15 110.5(5) . . ?
C22 C21 C26 110.8(5) . . ?
C22 C21 P2 107.7(4) . . ?
C26 C21 P2 115.6(4) . . ?
C21 C22 C23 110.6(5) . . ?
C24 C23 C22 111.3(6) . . ?
C25 C24 C23 110.1(6) . . ?
C24 C25 C26 111.6(5) . . ?
C21 C26 C25 110.4(5) . . ?
C32 C27 C28 113.4(5) . . ?
C32 C27 P2 112.0(4) . . ?
C28 C27 P2 114.4(4) . . ?
C29 C28 C27 109.9(5) . . ?
C30 C29 C28 110.8(5) . . ?
C29 C30 C31 109.8(5) . . ?
C30 C31 C32 111.5(4) . . ?
C27 C32 C31 110.7(5) . . ?

_refine_diff_density_max         2.818
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.136



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1PdI2
_database_code_depnum_ccdc_archive 'CCDC 2190330'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 I2 P2 Pd'
_chemical_formula_sum            'C32 H58 I2 P2 Pd'
_chemical_formula_weight         864.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.58610(10)
_cell_length_b                   17.7689(2)
_cell_length_c                   18.6428(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.1640(10)
_cell_angle_gamma                90
_cell_volume                     3504.27(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    14971
_cell_measurement_theta_min      3.4210
_cell_measurement_theta_max      75.3470

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    19.094
_shelx_estimated_absorpt_T_min   0.162
_shelx_estimated_absorpt_T_max   0.598
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            25503
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         76.521
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6841
_reflns_number_gt                6140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+12.0756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6841
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I1 I 0.39398(3) 0.86657(2) 0.75306(2) 0.03186(10) Uani 1 1 d . . . . .
I2 I 0.70677(3) 0.94898(2) 0.86021(2) 0.03413(10) Uani 1 1 d . . . . .
Pd1 Pd 0.64729(3) 0.85633(2) 0.75254(2) 0.02367(9) Uani 1 1 d . . . . .
P1 P 0.62698(10) 0.68572(6) 0.66776(6) 0.0227(2) Uani 1 1 d . . . . .
P2 P 0.82286(11) 0.81791(6) 0.70886(6) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.6846(4) 0.7816(2) 0.6626(2) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.6485(5) 0.8210(3) 0.5913(3) 0.0338(11) Uani 1 1 d . . . . .
H2A H 0.690601 0.795753 0.551957 0.051 Uiso 1 1 calc R U . . .
H2B H 0.675271 0.873734 0.593686 0.051 Uiso 1 1 calc R U . . .
H2C H 0.556714 0.818503 0.582655 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7542(4) 0.6188(3) 0.6487(2) 0.0266(10) Uani 1 1 d . . . . .
H3 H 0.810628 0.616615 0.692941 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8375(5) 0.6424(3) 0.5873(3) 0.0354(12) Uani 1 1 d . . . . .
H4A H 0.868822 0.694298 0.595713 0.042 Uiso 1 1 calc R U . . .
H4B H 0.787102 0.641896 0.541503 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9498(5) 0.5886(3) 0.5823(4) 0.0430(14) Uani 1 1 d . . . . .
H5A H 1.001722 0.603730 0.541706 0.052 Uiso 1 1 calc R U . . .
H5B H 1.003255 0.591970 0.626912 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9062(5) 0.5081(3) 0.5715(3) 0.0328(11) Uani 1 1 d . . . . .
H6A H 0.980671 0.474341 0.571812 0.039 Uiso 1 1 calc R U . . .
H6B H 0.861168 0.503313 0.524246 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8185(6) 0.4840(3) 0.6306(3) 0.0408(13) Uani 1 1 d . . . . .
H7A H 0.787778 0.432262 0.620987 0.049 Uiso 1 1 calc R U . . .
H7B H 0.865973 0.483922 0.677390 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7068(5) 0.5369(3) 0.6342(3) 0.0370(12) Uani 1 1 d . . . . .
H8A H 0.651671 0.520878 0.673136 0.044 Uiso 1 1 calc R U . . .
H8B H 0.656642 0.535235 0.588363 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9280(4) 0.7533(3) 0.7614(2) 0.0254(9) Uani 1 1 d . . . . .
H9 H 0.877338 0.706570 0.768395 0.030 Uiso 1 1 calc R U . . .
C10 C 1.0508(5) 0.7273(3) 0.7281(3) 0.0281(10) Uani 1 1 d . . . . .
H10A H 1.032336 0.707146 0.679351 0.034 Uiso 1 1 calc R U . . .
H10B H 1.109347 0.770454 0.724123 0.034 Uiso 1 1 calc R U . . .
C11 C 1.1119(5) 0.6664(3) 0.7755(3) 0.0329(11) Uani 1 1 d . . . . .
H11A H 1.055211 0.622174 0.776529 0.039 Uiso 1 1 calc R U . . .
H11B H 1.192263 0.650320 0.754752 0.039 Uiso 1 1 calc R U . . .
C12 C 1.1382(5) 0.6944(3) 0.8519(3) 0.0345(11) Uani 1 1 d . . . . .
H12A H 1.202946 0.734575 0.851568 0.041 Uiso 1 1 calc R U . . .
H12B H 1.172289 0.652484 0.881817 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0186(5) 0.7249(3) 0.8849(3) 0.0316(10) Uani 1 1 d . . . . .
H13A H 0.958396 0.683091 0.891489 0.038 Uiso 1 1 calc R U . . .
H13B H 1.040473 0.746501 0.932702 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9556(5) 0.7852(3) 0.8377(2) 0.0285(10) Uani 1 1 d . . . . .
H14A H 1.011870 0.829573 0.834948 0.034 Uiso 1 1 calc R U . . .
H14B H 0.875665 0.801545 0.858785 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9127(5) 0.8836(3) 0.6531(3) 0.0286(10) Uani 1 1 d . . . . .
H15 H 0.849645 0.919907 0.631745 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9790(5) 0.8474(3) 0.5898(3) 0.0308(10) Uani 1 1 d . . . . .
H16A H 1.042640 0.810626 0.608165 0.037 Uiso 1 1 calc R U . . .
H16B H 0.916209 0.820122 0.558915 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0440(5) 0.9079(3) 0.5456(3) 0.0352(11) Uani 1 1 d . . . . .
H17A H 1.090178 0.883502 0.506612 0.042 Uiso 1 1 calc R U . . .
H17B H 0.979275 0.941566 0.523256 0.042 Uiso 1 1 calc R U . . .
C18 C 1.1359(5) 0.9539(3) 0.5922(3) 0.0375(12) Uani 1 1 d . . . . .
H18A H 1.205225 0.921117 0.610883 0.045 Uiso 1 1 calc R U . . .
H18B H 1.173491 0.994014 0.562918 0.045 Uiso 1 1 calc R U . . .
C19 C 1.0699(6) 0.9891(3) 0.6543(3) 0.0384(12) Uani 1 1 d . . . . .
H19A H 1.006007 1.025415 0.635402 0.046 Uiso 1 1 calc R U . . .
H19B H 1.132423 1.017210 0.684609 0.046 Uiso 1 1 calc R U . . .
C20 C 1.0044(5) 0.9302(3) 0.7007(3) 0.0318(10) Uani 1 1 d . . . . .
H20A H 1.068558 0.896796 0.724041 0.038 Uiso 1 1 calc R U . . .
H20B H 0.957700 0.955762 0.738742 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5629(4) 0.6654(3) 0.7565(3) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.494379 0.703331 0.762905 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6560(5) 0.6767(3) 0.8199(3) 0.0357(12) Uani 1 1 d . . . . .
H22A H 0.691677 0.728153 0.818185 0.043 Uiso 1 1 calc R U . . .
H22B H 0.726535 0.640452 0.816528 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5916(7) 0.6654(5) 0.8913(3) 0.0558(17) Uani 1 1 d . . . . .
H23A H 0.655667 0.670327 0.931041 0.067 Uiso 1 1 calc R U . . .
H23B H 0.528202 0.705776 0.896930 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5271(6) 0.5903(4) 0.8971(4) 0.0564(17) Uani 1 1 d . . . . .
H24A H 0.591173 0.549677 0.898193 0.068 Uiso 1 1 calc R U . . .
H24B H 0.481022 0.588038 0.942238 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4361(6) 0.5788(4) 0.8342(3) 0.0458(14) Uani 1 1 d . . . . .
H25A H 0.366238 0.615591 0.836996 0.055 Uiso 1 1 calc R U . . .
H25B H 0.399221 0.527708 0.836909 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4986(6) 0.5878(3) 0.7624(3) 0.0419(13) Uani 1 1 d . . . . .
H26A H 0.434021 0.582140 0.722988 0.050 Uiso 1 1 calc R U . . .
H26B H 0.562471 0.547710 0.757235 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4944(5) 0.6652(3) 0.6040(3) 0.0334(11) Uani 1 1 d . . . . .
H27 H 0.471453 0.612075 0.615396 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3735(4) 0.7095(3) 0.6189(3) 0.0325(11) Uani 1 1 d . . . . .
H28A H 0.356305 0.706795 0.670664 0.039 Uiso 1 1 calc R U . . .
H28B H 0.385255 0.763097 0.606123 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2608(5) 0.6770(3) 0.5748(3) 0.0399(12) Uani 1 1 d . . . . .
H29A H 0.241761 0.625946 0.592720 0.048 Uiso 1 1 calc R U . . .
H29B H 0.185523 0.708928 0.581624 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2860(5) 0.6727(3) 0.4966(3) 0.0395(12) Uani 1 1 d . . . . .
H30A H 0.295317 0.724290 0.477404 0.047 Uiso 1 1 calc R U . . .
H30B H 0.212912 0.648871 0.470871 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4053(5) 0.6277(3) 0.4827(3) 0.0339(11) Uani 1 1 d . . . . .
H31A H 0.421126 0.627727 0.430750 0.041 Uiso 1 1 calc R U . . .
H31B H 0.393860 0.574865 0.498160 0.041 Uiso 1 1 calc R U . . .
C32 C 0.5197(5) 0.6629(3) 0.5249(3) 0.0379(12) Uani 1 1 d . . . . .
H32A H 0.596503 0.632676 0.516990 0.045 Uiso 1 1 calc R U . . .
H32B H 0.534540 0.714551 0.507148 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1 Pd1 2.6881(4) . ?
I2 Pd1 2.6534(4) . ?
Pd1 P2 2.1675(12) . ?
Pd1 C1 2.187(4) . ?
P1 C1 1.813(5) . ?
P1 C27 1.841(5) . ?
P1 C3 1.841(5) . ?
P1 C21 1.847(5) . ?
P2 C1 1.791(5) . ?
P2 C15 1.850(5) . ?
P2 C9 1.853(5) . ?
C1 C2 1.539(6) . ?
C3 C4 1.530(7) . ?
C3 C8 1.559(7) . ?
C4 C5 1.531(8) . ?
C5 C6 1.514(7) . ?
C6 C7 1.528(8) . ?
C7 C8 1.514(7) . ?
C9 C10 1.534(7) . ?
C9 C14 1.547(6) . ?
C10 C11 1.525(7) . ?
C11 C12 1.524(7) . ?
C12 C13 1.528(7) . ?
C13 C14 1.524(7) . ?
C15 C20 1.533(7) . ?
C15 C16 1.537(7) . ?
C16 C17 1.533(7) . ?
C17 C18 1.520(7) . ?
C18 C19 1.509(8) . ?
C19 C20 1.539(7) . ?
C21 C22 1.524(7) . ?
C21 C26 1.544(7) . ?
C22 C23 1.531(8) . ?
C23 C24 1.505(10) . ?
C24 C25 1.503(10) . ?
C25 C26 1.523(8) . ?
C27 C32 1.510(8) . ?
C27 C28 1.537(7) . ?
C28 C29 1.536(7) . ?
C29 C30 1.494(8) . ?
C30 C31 1.526(8) . ?
C31 C32 1.550(7) . ?

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
P2 Pd1 C1 48.57(12) . . ?
P2 Pd1 I2 107.29(3) . . ?
C1 Pd1 I2 155.83(12) . . ?
P2 Pd1 I1 153.17(3) . . ?
C1 Pd1 I1 104.66(12) . . ?
I2 Pd1 I1 99.415(14) . . ?
C1 P1 C27 113.7(2) . . ?
C1 P1 C3 110.3(2) . . ?
C27 P1 C3 107.1(2) . . ?
C1 P1 C21 111.5(2) . . ?
C27 P1 C21 104.0(2) . . ?
C3 P1 C21 110.0(2) . . ?
C1 P2 C15 112.7(2) . . ?
C1 P2 C9 119.7(2) . . ?
C15 P2 C9 112.1(2) . . ?
C1 P2 Pd1 66.27(14) . . ?
C15 P2 Pd1 118.59(17) . . ?
C9 P2 Pd1 120.18(16) . . ?
C2 C1 P2 115.1(3) . . ?
C2 C1 P1 113.6(3) . . ?
P2 C1 P1 125.7(3) . . ?
C2 C1 Pd1 109.9(3) . . ?
P2 C1 Pd1 65.16(13) . . ?
P1 C1 Pd1 117.4(2) . . ?
C4 C3 C8 108.5(4) . . ?
C4 C3 P1 114.4(3) . . ?
C8 C3 P1 113.7(3) . . ?
C3 C4 C5 110.2(5) . . ?
C6 C5 C4 111.4(4) . . ?
C5 C6 C7 111.0(4) . . ?
C8 C7 C6 110.8(4) . . ?
C7 C8 C3 109.9(5) . . ?
C10 C9 C14 110.4(4) . . ?
C10 C9 P2 118.3(3) . . ?
C14 C9 P2 110.4(3) . . ?
C11 C10 C9 109.1(4) . . ?
C12 C11 C10 111.6(4) . . ?
C11 C12 C13 111.5(4) . . ?
C14 C13 C12 111.6(4) . . ?
C13 C14 C9 109.6(4) . . ?
C20 C15 C16 111.9(4) . . ?
C20 C15 P2 110.1(3) . . ?
C16 C15 P2 115.2(3) . . ?
C17 C16 C15 110.3(4) . . ?
C18 C17 C16 111.1(4) . . ?
C19 C18 C17 110.9(5) . . ?
C18 C19 C20 112.4(4) . . ?
C15 C20 C19 109.3(4) . . ?
C22 C21 C26 109.6(4) . . ?
C22 C21 P1 114.9(3) . . ?
C26 C21 P1 114.6(3) . . ?
C21 C22 C23 111.1(4) . . ?
C24 C23 C22 113.4(6) . . ?
C25 C24 C23 110.1(5) . . ?
C24 C25 C26 112.6(5) . . ?
C25 C26 C21 111.4(5) . . ?
C32 C27 C28 111.7(5) . . ?
C32 C27 P1 118.5(4) . . ?
C28 C27 P1 113.7(3) . . ?
C29 C28 C27 110.2(4) . . ?
C30 C29 C28 112.2(5) . . ?
C29 C30 C31 111.8(4) . . ?
C30 C31 C32 109.8(4) . . ?
C27 C32 C31 110.0(5) . . ?

_refine_diff_density_max         2.139
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.126



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L4HPdCl3
_database_code_depnum_ccdc_archive 'CCDC 2190334'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H63 Cl3 P2 Pd, C4 H8 O'
_chemical_formula_sum            'C42 H71 Cl3 O P2 Pd'
_chemical_formula_weight         866.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   22.1819(9)
_cell_length_b                   9.9664(4)
_cell_length_c                   20.8757(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.071(4)
_cell_angle_gamma                90
_cell_volume                     4603.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10269
_cell_measurement_theta_min      3.9980
_cell_measurement_theta_max      74.4090

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.718
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30019
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.996
_diffrn_reflns_theta_max         77.803
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9113
_reflns_number_gt                6928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9113
_refine_ls_number_parameters     489
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26506(2) 0.47260(3) 0.40386(2) 0.02199(12) Uani 1 1 d . . . . .
Cl1 Cl 0.32030(5) 0.32890(12) 0.34386(4) 0.0304(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22799(5) 0.57142(13) 0.30632(5) 0.0335(3) Uani 1 1 d . . . . .
Cl3 Cl 0.20356(5) 0.61674(11) 0.45786(5) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.20219(5) 0.14992(11) 0.47799(4) 0.0202(2) Uani 1 1 d . . . . .
P2 P 0.30258(4) 0.38245(11) 0.49923(4) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.25440(18) 0.2454(5) 0.53572(18) 0.0215(9) Uani 1 1 d . . . . .
H1 H 0.284531 0.176959 0.552406 0.026 Uiso 1 1 calc R U . . .
C2 C 0.22209(18) 0.2876(5) 0.59496(18) 0.0229(9) Uani 1 1 d . . . . .
C3 C 0.23585(19) 0.2270(5) 0.65512(18) 0.0259(9) Uani 1 1 d . . . . .
C4 C 0.2009(2) 0.2638(5) 0.70603(19) 0.0303(10) Uani 1 1 d . . . . .
H4 H 0.208309 0.220893 0.746474 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1565(2) 0.3598(5) 0.69904(19) 0.0317(11) Uani 1 1 d . . . . .
H5 H 0.133732 0.382536 0.734347 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1448(2) 0.4241(5) 0.6399(2) 0.0290(10) Uani 1 1 d . . . . .
H6 H 0.114799 0.491974 0.634739 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1781(2) 0.3867(5) 0.58896(19) 0.0263(10) Uani 1 1 d . . . . .
H7 H 0.170535 0.430234 0.548713 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2874(2) 0.1316(5) 0.6720(2) 0.0300(10) Uani 1 1 d . . . . .
H8A H 0.301748 0.093672 0.632500 0.045 Uiso 1 1 calc R U . . .
H8B H 0.273402 0.059055 0.698925 0.045 Uiso 1 1 calc R U . . .
H8C H 0.320454 0.180104 0.695401 0.045 Uiso 1 1 calc R U . . .
C9 C 0.24995(19) 0.0656(5) 0.42206(19) 0.0230(9) Uani 1 1 d . . . . .
H9 H 0.268625 0.137992 0.396874 0.028 Uiso 1 1 calc R U . . .
C10 C 0.30303(19) -0.0140(5) 0.45650(19) 0.0237(9) Uani 1 1 d . . . . .
H10A H 0.323517 0.042113 0.490604 0.028 Uiso 1 1 calc R U . . .
H10B H 0.287363 -0.095476 0.476748 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3484(2) -0.0539(5) 0.4071(2) 0.0285(10) Uani 1 1 d . . . . .
H11A H 0.365670 0.028116 0.388945 0.034 Uiso 1 1 calc R U . . .
H11B H 0.381869 -0.105908 0.428874 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3181(2) -0.1377(5) 0.3529(2) 0.0319(11) Uani 1 1 d . . . . .
H12A H 0.305967 -0.225544 0.370018 0.038 Uiso 1 1 calc R U . . .
H12B H 0.347144 -0.154275 0.319918 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2625(2) -0.0658(5) 0.3223(2) 0.0293(10) Uani 1 1 d . . . . .
H13A H 0.242191 -0.124174 0.289039 0.035 Uiso 1 1 calc R U . . .
H13B H 0.275244 0.017393 0.301202 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2181(2) -0.0308(5) 0.3725(2) 0.0289(10) Uani 1 1 d . . . . .
H14A H 0.205351 -0.113336 0.394161 0.035 Uiso 1 1 calc R U . . .
H14B H 0.181754 0.012768 0.351560 0.035 Uiso 1 1 calc R U . . .
C15 C 0.15925(18) 0.0322(5) 0.52454(19) 0.0237(9) Uani 1 1 d . . . . .
H15 H 0.134589 0.087793 0.552801 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1963(2) -0.0655(5) 0.5691(2) 0.0313(10) Uani 1 1 d . . . . .
H16A H 0.216278 -0.133134 0.543015 0.038 Uiso 1 1 calc R U . . .
H16B H 0.228057 -0.015567 0.594897 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1543(2) -0.1354(6) 0.6135(2) 0.0393(12) Uani 1 1 d . . . . .
H17A H 0.177957 -0.199310 0.641566 0.047 Uiso 1 1 calc R U . . .
H17B H 0.136382 -0.067804 0.641233 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1044(2) -0.2100(6) 0.5751(2) 0.0384(12) Uani 1 1 d . . . . .
H18A H 0.075457 -0.245315 0.604983 0.046 Uiso 1 1 calc R U . . .
H18B H 0.122099 -0.287533 0.553557 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0703(2) -0.1230(5) 0.5248(2) 0.0354(11) Uani 1 1 d . . . . .
H19A H 0.046701 -0.054245 0.546419 0.043 Uiso 1 1 calc R U . . .
H19B H 0.041600 -0.179409 0.498165 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1138(2) -0.0543(5) 0.4819(2) 0.0269(10) Uani 1 1 d . . . . .
H20A H 0.091015 0.003506 0.450133 0.032 Uiso 1 1 calc R U . . .
H20B H 0.135958 -0.122492 0.458353 0.032 Uiso 1 1 calc R U . . .
C21 C 0.14753(18) 0.2679(5) 0.43769(18) 0.0221(9) Uani 1 1 d . . . . .
H21 H 0.166518 0.358460 0.443427 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1371(2) 0.2488(5) 0.36461(18) 0.0275(10) Uani 1 1 d . . . . .
H22A H 0.176486 0.244146 0.345191 0.033 Uiso 1 1 calc R U . . .
H22B H 0.115344 0.163451 0.355343 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1000(2) 0.3661(5) 0.3353(2) 0.0313(11) Uani 1 1 d . . . . .
H23A H 0.092831 0.352365 0.288444 0.038 Uiso 1 1 calc R U . . .
H23B H 0.123028 0.450555 0.342369 0.038 Uiso 1 1 calc R U . . .
C24 C 0.0391(2) 0.3783(5) 0.3655(2) 0.0316(10) Uani 1 1 d . . . . .
H24A H 0.014655 0.296672 0.355936 0.038 Uiso 1 1 calc R U . . .
H24B H 0.016458 0.456389 0.346835 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0498(2) 0.3961(5) 0.4387(2) 0.0302(10) Uani 1 1 d . . . . .
H25A H 0.071955 0.480896 0.448026 0.036 Uiso 1 1 calc R U . . .
H25B H 0.010433 0.401791 0.458055 0.036 Uiso 1 1 calc R U . . .
C26 C 0.08612(19) 0.2788(5) 0.4683(2) 0.0254(9) Uani 1 1 d . . . . .
H26A H 0.063082 0.194404 0.460959 0.030 Uiso 1 1 calc R U . . .
H26B H 0.093118 0.292394 0.515173 0.030 Uiso 1 1 calc R U . . .
C27 C 0.37629(18) 0.2985(5) 0.49074(19) 0.0236(9) Uani 1 1 d . . . . .
H27 H 0.368439 0.230939 0.455744 0.028 Uiso 1 1 calc R U . . .
C28 C 0.40755(18) 0.2198(5) 0.54763(19) 0.0252(9) Uani 1 1 d . . . . .
H28A H 0.422223 0.282763 0.581950 0.030 Uiso 1 1 calc R U . . .
H28B H 0.378395 0.157380 0.565597 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4608(2) 0.1408(5) 0.5236(2) 0.0308(10) Uani 1 1 d . . . . .
H29A H 0.481565 0.091508 0.560018 0.037 Uiso 1 1 calc R U . . .
H29B H 0.445442 0.074069 0.491341 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5058(2) 0.2326(5) 0.4938(2) 0.0319(11) Uani 1 1 d . . . . .
H30A H 0.537654 0.177662 0.475740 0.038 Uiso 1 1 calc R U . . .
H30B H 0.525327 0.291054 0.527564 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4752(2) 0.3197(5) 0.4409(2) 0.0308(10) Uani 1 1 d . . . . .
H31A H 0.460506 0.262004 0.404423 0.037 Uiso 1 1 calc R U . . .
H31B H 0.505101 0.383319 0.425108 0.037 Uiso 1 1 calc R U . . .
C32 C 0.42228(19) 0.3979(5) 0.4652(2) 0.0255(9) Uani 1 1 d . . . . .
H32A H 0.402580 0.451896 0.429814 0.031 Uiso 1 1 calc R U . . .
H32B H 0.437069 0.459751 0.499920 0.031 Uiso 1 1 calc R U . . .
C33 C 0.31239(19) 0.5104(5) 0.5631(2) 0.0250(9) Uani 1 1 d . . . . .
H33 H 0.270709 0.535900 0.573908 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3454(2) 0.4658(5) 0.6262(2) 0.0311(11) Uani 1 1 d . . . . .
H34A H 0.329009 0.378569 0.639498 0.037 Uiso 1 1 calc R U . . .
H34B H 0.388907 0.453580 0.619890 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3381(2) 0.5689(6) 0.6781(2) 0.0404(12) Uani 1 1 d . . . . .
H35A H 0.358718 0.537508 0.718986 0.049 Uiso 1 1 calc R U . . .
H35B H 0.294615 0.580516 0.684794 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3650(2) 0.7033(6) 0.6590(2) 0.0422(13) Uani 1 1 d . . . . .
H36A H 0.409316 0.694171 0.657838 0.051 Uiso 1 1 calc R U . . .
H36B H 0.356848 0.771989 0.691541 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3378(2) 0.7488(6) 0.5930(2) 0.0361(11) Uani 1 1 d . . . . .
H37A H 0.294726 0.771975 0.596278 0.043 Uiso 1 1 calc R U . . .
H37B H 0.359003 0.830713 0.579980 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3425(2) 0.6416(5) 0.5415(2) 0.0279(10) Uani 1 1 d . . . . .
H38A H 0.385493 0.624621 0.534475 0.034 Uiso 1 1 calc R U . . .
H38B H 0.322058 0.672957 0.500489 0.034 Uiso 1 1 calc R U . . .
O1A_1 O 0.0652(19) 0.545(4) 0.7998(17) 0.055(6) Uani 0.54(3) 1 d . U P A 1
C1A_1 C 0.0111(12) 0.590(2) 0.8263(14) 0.050(5) Uani 0.54(3) 1 d . U P A 1
H1AA_1 H 0.006140 0.545011 0.867915 0.060 Uiso 0.54(3) 1 calc R U P A 1
H1AB_1 H -0.024544 0.568965 0.796749 0.060 Uiso 0.54(3) 1 calc R U P A 1
C2A_1 C 0.0170(11) 0.743(2) 0.8359(14) 0.068(5) Uani 0.54(3) 1 d . U P A 1
H2AA_1 H -0.023110 0.786760 0.834516 0.082 Uiso 0.54(3) 1 calc R U P A 1
H2AB_1 H 0.039753 0.764815 0.877112 0.082 Uiso 0.54(3) 1 calc R U P A 1
C3A_1 C 0.0471(9) 0.7780(14) 0.7866(10) 0.070(5) Uani 0.54(3) 1 d . U P A 1
H3AA_1 H 0.072377 0.857753 0.797579 0.084 Uiso 0.54(3) 1 calc R U P A 1
H3AB_1 H 0.018749 0.800487 0.749447 0.084 Uiso 0.54(3) 1 calc R U P A 1
C4A_1 C 0.0880(17) 0.657(2) 0.7698(15) 0.048(5) Uani 0.54(3) 1 d . U P A 1
H4AA_1 H 0.086441 0.643284 0.722702 0.058 Uiso 0.54(3) 1 calc R U P A 1
H4AB_1 H 0.130439 0.673299 0.785655 0.058 Uiso 0.54(3) 1 calc R U P A 1
O1B_1 O 0.063(2) 0.543(5) 0.786(2) 0.054(6) Uani 0.46(3) 1 d . U P A 2
C1B_1 C 0.0098(13) 0.546(3) 0.8197(15) 0.043(5) Uani 0.46(3) 1 d . U P A 2
H1BA_1 H 0.014197 0.488887 0.858570 0.052 Uiso 0.46(3) 1 calc R U P A 2
H1BB_1 H -0.025788 0.515554 0.792222 0.052 Uiso 0.46(3) 1 calc R U P A 2
C2B_1 C 0.0044(13) 0.694(3) 0.8373(14) 0.073(6) Uani 0.46(3) 1 d . U P A 2
H2BA_1 H -0.001518 0.704201 0.883593 0.088 Uiso 0.46(3) 1 calc R U P A 2
H2BB_1 H -0.029865 0.736259 0.812015 0.088 Uiso 0.46(3) 1 calc R U P A 2
C3B_1 C 0.0718(10) 0.762(2) 0.8187(13) 0.082(6) Uani 0.46(3) 1 d . U P A 2
H3BA_1 H 0.066460 0.854805 0.802418 0.098 Uiso 0.46(3) 1 calc R U P A 2
H3BB_1 H 0.101640 0.761756 0.856246 0.098 Uiso 0.46(3) 1 calc R U P A 2
C4B_1 C 0.088(2) 0.680(4) 0.774(2) 0.065(6) Uani 0.46(3) 1 d . U P A 2
H4BA_1 H 0.132549 0.676644 0.774142 0.078 Uiso 0.46(3) 1 calc R U P A 2
H4BB_1 H 0.072014 0.713474 0.731035 0.078 Uiso 0.46(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2864(10) . ?
Pd1 Cl1 2.3108(11) . ?
Pd1 Cl3 2.3268(11) . ?
Pd1 Cl2 2.3569(10) . ?
P1 C15 1.833(4) . ?
P1 C9 1.835(4) . ?
P1 C21 1.848(4) . ?
P1 C1 1.871(4) . ?
P2 C33 1.847(5) . ?
P2 C27 1.856(4) . ?
P2 C1 1.925(4) . ?
C1 C2 1.532(5) . ?
C2 C7 1.387(6) . ?
C2 C3 1.408(6) . ?
C3 C4 1.407(6) . ?
C3 C8 1.509(7) . ?
C4 C5 1.374(7) . ?
C5 C6 1.398(6) . ?
C6 C7 1.388(6) . ?
C9 C14 1.545(6) . ?
C9 C10 1.553(6) . ?
C10 C11 1.543(6) . ?
C11 C12 1.523(6) . ?
C12 C13 1.526(7) . ?
C13 C14 1.528(6) . ?
C15 C16 1.543(6) . ?
C15 C20 1.556(6) . ?
C16 C17 1.528(6) . ?
C17 C18 1.516(8) . ?
C18 C19 1.521(7) . ?
C19 C20 1.526(6) . ?
C21 C22 1.539(5) . ?
C21 C26 1.548(6) . ?
C22 C23 1.533(7) . ?
C23 C24 1.535(6) . ?
C24 C25 1.540(6) . ?
C25 C26 1.526(7) . ?
C27 C32 1.544(6) . ?
C27 C28 1.546(6) . ?
C28 C29 1.534(6) . ?
C29 C30 1.519(7) . ?
C30 C31 1.526(7) . ?
C31 C32 1.527(6) . ?
C33 C34 1.526(6) . ?
C33 C38 1.550(6) . ?
C34 C35 1.512(7) . ?
C35 C36 1.530(8) . ?
C36 C37 1.533(7) . ?
C37 C38 1.525(6) . ?
O1A_1 C4A_1 1.39(4) . ?
O1A_1 C1A_1 1.43(4) . ?
C1A_1 C2A_1 1.54(2) . ?
C2A_1 C3A_1 1.31(3) . ?
C3A_1 C4A_1 1.56(3) . ?
O1B_1 C1B_1 1.42(4) . ?
O1B_1 C4B_1 1.51(6) . ?
C1B_1 C2B_1 1.52(2) . ?
C2B_1 C3B_1 1.71(4) . ?
C3B_1 C4B_1 1.31(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
P2 Pd1 Cl1 93.11(4) . . ?
P2 Pd1 Cl3 90.60(4) . . ?
Cl1 Pd1 Cl3 175.56(4) . . ?
P2 Pd1 Cl2 178.30(4) . . ?
Cl1 Pd1 Cl2 87.51(4) . . ?
Cl3 Pd1 Cl2 88.85(4) . . ?
C15 P1 C9 112.9(2) . . ?
C15 P1 C21 107.43(19) . . ?
C9 P1 C21 113.05(18) . . ?
C15 P1 C1 107.77(18) . . ?
C9 P1 C1 106.49(19) . . ?
C21 P1 C1 109.0(2) . . ?
C33 P2 C27 108.7(2) . . ?
C33 P2 C1 104.14(18) . . ?
C27 P2 C1 103.63(19) . . ?
C33 P2 Pd1 112.00(15) . . ?
C27 P2 Pd1 111.26(13) . . ?
C1 P2 Pd1 116.45(13) . . ?
C2 C1 P1 110.9(3) . . ?
C2 C1 P2 115.4(3) . . ?
P1 C1 P2 116.2(2) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 119.3(4) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C8 115.9(4) . . ?
C2 C3 C8 126.2(4) . . ?
C5 C4 C3 122.0(4) . . ?
C4 C5 C6 120.0(4) . . ?
C7 C6 C5 118.5(5) . . ?
C2 C7 C6 122.1(4) . . ?
C14 C9 C10 106.7(4) . . ?
C14 C9 P1 117.0(3) . . ?
C10 C9 P1 113.1(3) . . ?
C11 C10 C9 109.3(3) . . ?
C12 C11 C10 111.4(4) . . ?
C11 C12 C13 110.7(4) . . ?
C12 C13 C14 111.2(4) . . ?
C13 C14 C9 108.4(4) . . ?
C16 C15 C20 106.9(4) . . ?
C16 C15 P1 116.7(3) . . ?
C20 C15 P1 113.0(3) . . ?
C17 C16 C15 109.4(4) . . ?
C18 C17 C16 110.9(4) . . ?
C17 C18 C19 113.2(4) . . ?
C18 C19 C20 110.9(4) . . ?
C19 C20 C15 108.9(4) . . ?
C22 C21 C26 110.0(3) . . ?
C22 C21 P1 114.9(3) . . ?
C26 C21 P1 115.2(3) . . ?
C23 C22 C21 109.9(4) . . ?
C22 C23 C24 111.1(4) . . ?
C23 C24 C25 109.7(4) . . ?
C26 C25 C24 110.7(4) . . ?
C25 C26 C21 110.0(4) . . ?
C32 C27 C28 108.6(3) . . ?
C32 C27 P2 110.6(3) . . ?
C28 C27 P2 120.4(3) . . ?
C29 C28 C27 108.9(3) . . ?
C30 C29 C28 111.6(4) . . ?
C29 C30 C31 111.7(4) . . ?
C30 C31 C32 111.2(4) . . ?
C31 C32 C27 109.3(4) . . ?
C34 C33 C38 107.9(4) . . ?
C34 C33 P2 116.5(3) . . ?
C38 C33 P2 113.8(3) . . ?
C35 C34 C33 110.6(4) . . ?
C34 C35 C36 110.1(4) . . ?
C35 C36 C37 111.0(4) . . ?
C38 C37 C36 112.6(4) . . ?
C37 C38 C33 109.5(4) . . ?
C4A_1 O1A_1 C1A_1 105(3) . . ?
O1A_1 C1A_1 C2A_1 107(2) . . ?
C3A_1 C2A_1 C1A_1 101.8(17) . . ?
C2A_1 C3A_1 C4A_1 107.8(16) . . ?
O1A_1 C4A_1 C3A_1 106(2) . . ?
C1B_1 O1B_1 C4B_1 113(3) . . ?
O1B_1 C1B_1 C2B_1 103(3) . . ?
C1B_1 C2B_1 C3B_1 104.1(17) . . ?
C4B_1 C3B_1 C2B_1 102(2) . . ?
C3B_1 C4B_1 O1B_1 109(3) . . ?

_refine_diff_density_max         1.629
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.121




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L4PdCl2
_database_code_depnum_ccdc_archive 'CCDC 2190335'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H62 Cl2 P2 Pd'
_chemical_formula_sum            'C38 H62 Cl2 P2 Pd'
_chemical_formula_weight         758.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   12.8401(2)
_cell_length_b                   15.1413(3)
_cell_length_c                   20.3980(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.091(2)
_cell_angle_gamma                90
_cell_volume                     3810.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12431
_cell_measurement_theta_min      2.2240
_cell_measurement_theta_max      75.1930

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.183
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28012
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.583
_diffrn_reflns_theta_max         76.993
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7756
_reflns_number_gt                6934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+3.1188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7756
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58917(2) 0.56659(2) 0.20310(2) 0.02888(9) Uani 1 1 d . . . . .
Cl1 Cl 0.45707(7) 0.61468(5) 0.10503(4) 0.03656(17) Uani 1 1 d . . . . .
P1 P 0.68493(7) 0.42708(5) 0.32225(4) 0.02889(17) Uani 1 1 d . . . . .
C1 C 0.7297(3) 0.4887(2) 0.25796(16) 0.0312(6) Uani 1 1 d . . . . .
P2 P 0.68967(6) 0.47670(5) 0.16669(4) 0.02953(17) Uani 1 1 d . . . . .
Cl2 Cl 0.52542(7) 0.64449(5) 0.28819(4) 0.03547(17) Uani 1 1 d . . . . .
C2 C 0.8330(3) 0.5413(2) 0.28639(16) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.9364(3) 0.5078(3) 0.28947(18) 0.0409(8) Uani 1 1 d . . . . .
C4 C 1.0264(3) 0.5632(3) 0.3142(2) 0.0514(10) Uani 1 1 d . . . . .
H4 H 1.096595 0.541364 0.316272 0.062 Uiso 1 1 calc R U . . .
C5 C 1.0158(3) 0.6484(3) 0.3355(2) 0.0551(11) Uani 1 1 d . . . . .
H5 H 1.078198 0.684394 0.352113 0.066 Uiso 1 1 calc R U . . .
C7 C 0.8238(3) 0.6287(2) 0.30772(18) 0.0398(7) Uani 1 1 d . . . . .
H7 H 0.754084 0.652141 0.305046 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9148(3) 0.6809(3) 0.3326(2) 0.0492(9) Uani 1 1 d . . . . .
H6 H 0.907251 0.739340 0.347601 0.059 Uiso 1 1 calc R U . . .
C8 C 0.9576(3) 0.4161(3) 0.2685(2) 0.0442(8) Uani 1 1 d . . . . .
H8A H 0.888448 0.385825 0.249110 0.066 Uiso 1 1 calc R U . . .
H8B H 1.000144 0.383486 0.308453 0.066 Uiso 1 1 calc R U . . .
H8C H 0.997966 0.419184 0.234240 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7190(3) 0.5023(2) 0.39725(16) 0.0317(6) Uani 1 1 d . . . . .
H9 H 0.708723 0.563184 0.377486 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8385(3) 0.4991(2) 0.44040(17) 0.0363(7) Uani 1 1 d . . . . .
H10A H 0.853009 0.442340 0.465345 0.044 Uiso 1 1 calc R U . . .
H10B H 0.886647 0.502991 0.410078 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8625(3) 0.5757(2) 0.4913(2) 0.0440(8) Uani 1 1 d . . . . .
H11A H 0.938693 0.571899 0.519543 0.053 Uiso 1 1 calc R U . . .
H11B H 0.853338 0.632340 0.466070 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7874(3) 0.5740(3) 0.5375(2) 0.0461(9) Uani 1 1 d . . . . .
H12A H 0.801965 0.520339 0.566306 0.055 Uiso 1 1 calc R U . . .
H12B H 0.801815 0.626166 0.567899 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6697(3) 0.5745(2) 0.49539(19) 0.0420(8) Uani 1 1 d . . . . .
H13A H 0.653541 0.630981 0.470189 0.050 Uiso 1 1 calc R U . . .
H13B H 0.622435 0.570364 0.526272 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6443(3) 0.4978(2) 0.44465(17) 0.0356(7) Uani 1 1 d . . . . .
H14A H 0.567636 0.501019 0.417179 0.043 Uiso 1 1 calc R U . . .
H14B H 0.655349 0.441001 0.469672 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7646(3) 0.3252(2) 0.34687(17) 0.0336(7) Uani 1 1 d . . . . .
H15 H 0.842277 0.342855 0.355486 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7559(3) 0.2790(2) 0.41304(18) 0.0362(7) Uani 1 1 d . . . . .
H16A H 0.770128 0.322207 0.450933 0.043 Uiso 1 1 calc R U . . .
H16B H 0.681892 0.255151 0.406178 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8390(3) 0.2037(2) 0.43097(19) 0.0422(8) Uani 1 1 d . . . . .
H17A H 0.912940 0.228256 0.438985 0.051 Uiso 1 1 calc R U . . .
H17B H 0.834405 0.174734 0.473582 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8190(3) 0.1357(2) 0.3740(2) 0.0426(8) Uani 1 1 d . . . . .
H18A H 0.747393 0.107612 0.368435 0.051 Uiso 1 1 calc R U . . .
H18B H 0.875079 0.089086 0.386184 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8219(3) 0.1791(2) 0.30695(19) 0.0402(7) Uani 1 1 d . . . . .
H19A H 0.802854 0.134756 0.269855 0.048 Uiso 1 1 calc R U . . .
H19B H 0.896276 0.200269 0.310802 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7426(3) 0.2570(2) 0.28891(18) 0.0355(7) Uani 1 1 d . . . . .
H20A H 0.667442 0.234817 0.279978 0.043 Uiso 1 1 calc R U . . .
H20B H 0.749709 0.285712 0.246760 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5364(2) 0.4103(2) 0.30117(16) 0.0299(6) Uani 1 1 d . . . . .
H21 H 0.506721 0.468312 0.311016 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5042(3) 0.3440(2) 0.34949(17) 0.0343(7) Uani 1 1 d . . . . .
H22A H 0.518645 0.283001 0.336872 0.041 Uiso 1 1 calc R U . . .
H22B H 0.547879 0.354826 0.397011 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3841(3) 0.3544(2) 0.34439(18) 0.0369(7) Uani 1 1 d . . . . .
H23A H 0.370384 0.414912 0.358412 0.044 Uiso 1 1 calc R U . . .
H23B H 0.363685 0.312239 0.375823 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3145(3) 0.3375(2) 0.27166(19) 0.0413(8) Uani 1 1 d . . . . .
H24A H 0.237464 0.349310 0.268712 0.050 Uiso 1 1 calc R U . . .
H24B H 0.321070 0.274832 0.259603 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3503(3) 0.3969(2) 0.22138(19) 0.0392(7) Uani 1 1 d . . . . .
H25A H 0.334219 0.459130 0.229727 0.047 Uiso 1 1 calc R U . . .
H25B H 0.308316 0.381486 0.174297 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4714(3) 0.3875(2) 0.22786(16) 0.0330(6) Uani 1 1 d . . . . .
H26A H 0.492031 0.427731 0.195324 0.040 Uiso 1 1 calc R U . . .
H26B H 0.487555 0.326183 0.216885 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7803(3) 0.5242(2) 0.11942(17) 0.0344(7) Uani 1 1 d . . . . .
H27 H 0.848797 0.488979 0.129654 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7225(3) 0.5180(3) 0.04258(18) 0.0413(8) Uani 1 1 d . . . . .
H28A H 0.704947 0.455482 0.030160 0.050 Uiso 1 1 calc R U . . .
H28B H 0.653591 0.551387 0.032568 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7925(4) 0.5548(3) -0.0006(2) 0.0508(10) Uani 1 1 d . . . . .
H29A H 0.859026 0.518684 0.006753 0.061 Uiso 1 1 calc R U . . .
H29B H 0.752127 0.550839 -0.049514 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8238(3) 0.6505(3) 0.01738(19) 0.0443(8) Uani 1 1 d . . . . .
H30A H 0.874074 0.670896 -0.008519 0.053 Uiso 1 1 calc R U . . .
H30B H 0.758199 0.688132 0.004450 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8779(3) 0.6595(3) 0.0933(2) 0.0441(8) Uani 1 1 d . . . . .
H31A H 0.892267 0.722692 0.104643 0.053 Uiso 1 1 calc R U . . .
H31B H 0.948354 0.628271 0.104754 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8083(3) 0.6218(2) 0.13638(18) 0.0404(8) Uani 1 1 d . . . . .
H32A H 0.740524 0.656435 0.128096 0.048 Uiso 1 1 calc R U . . .
H32B H 0.847870 0.627315 0.185316 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6406(3) 0.3673(2) 0.13173(16) 0.0315(6) Uani 1 1 d . . . . .
H33 H 0.619103 0.336122 0.169191 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5366(3) 0.3723(2) 0.07196(16) 0.0317(6) Uani 1 1 d . . . . .
H34A H 0.482123 0.409699 0.084762 0.038 Uiso 1 1 calc R U . . .
H34B H 0.553057 0.399044 0.031667 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4917(3) 0.2790(2) 0.05467(17) 0.0340(7) Uani 1 1 d . . . . .
H35A H 0.467922 0.255449 0.093445 0.041 Uiso 1 1 calc R U . . .
H35B H 0.427533 0.281610 0.014387 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5755(3) 0.2169(2) 0.03965(18) 0.0373(7) Uani 1 1 d . . . . .
H36A H 0.592561 0.236291 -0.002548 0.045 Uiso 1 1 calc R U . . .
H36B H 0.544750 0.156561 0.031813 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6797(3) 0.2147(2) 0.09826(19) 0.0387(7) Uani 1 1 d . . . . .
H37A H 0.733682 0.176501 0.085694 0.046 Uiso 1 1 calc R U . . .
H37B H 0.664308 0.189325 0.139338 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7260(3) 0.3078(2) 0.11423(18) 0.0361(7) Uani 1 1 d . . . . .
H38A H 0.745984 0.331981 0.074264 0.043 Uiso 1 1 calc R U . . .
H38B H 0.792102 0.305834 0.153256 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.1450(8) . ?
Pd1 C1 2.186(3) . ?
Pd1 Cl1 2.3512(8) . ?
Pd1 Cl2 2.4210(7) . ?
P1 C1 1.828(3) . ?
P1 C15 1.842(3) . ?
P1 C21 1.852(3) . ?
P1 C9 1.860(3) . ?
C1 C2 1.517(5) . ?
C1 P2 1.798(3) . ?
P2 C33 1.844(3) . ?
P2 C27 1.850(3) . ?
C2 C3 1.406(5) . ?
C2 C7 1.408(5) . ?
C3 C4 1.403(5) . ?
C3 C8 1.500(6) . ?
C4 C5 1.380(7) . ?
C5 C6 1.374(6) . ?
C7 C6 1.386(5) . ?
C9 C14 1.540(4) . ?
C9 C10 1.544(5) . ?
C10 C11 1.530(5) . ?
C11 C12 1.523(6) . ?
C12 C13 1.518(6) . ?
C13 C14 1.529(5) . ?
C15 C20 1.536(5) . ?
C15 C16 1.551(4) . ?
C16 C17 1.535(5) . ?
C17 C18 1.520(5) . ?
C18 C19 1.527(5) . ?
C19 C20 1.535(4) . ?
C21 C26 1.536(5) . ?
C21 C22 1.542(4) . ?
C22 C23 1.525(5) . ?
C23 C24 1.526(5) . ?
C24 C25 1.527(5) . ?
C25 C26 1.530(5) . ?
C27 C32 1.538(5) . ?
C27 C28 1.540(5) . ?
C28 C29 1.528(5) . ?
C29 C30 1.521(6) . ?
C30 C31 1.517(5) . ?
C31 C32 1.526(5) . ?
C33 C38 1.536(4) . ?
C33 C34 1.540(5) . ?
C34 C35 1.529(4) . ?
C35 C36 1.523(4) . ?
C36 C37 1.527(5) . ?
C37 C38 1.530(5) . ?

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
P2 Pd1 C1 49.05(9) . . ?
P2 Pd1 Cl1 105.26(3) . . ?
C1 Pd1 Cl1 154.29(9) . . ?
P2 Pd1 Cl2 155.90(3) . . ?
C1 Pd1 Cl2 106.91(8) . . ?
Cl1 Pd1 Cl2 98.72(3) . . ?
C1 P1 C15 111.22(14) . . ?
C1 P1 C21 114.33(15) . . ?
C15 P1 C21 113.99(15) . . ?
C1 P1 C9 103.19(14) . . ?
C15 P1 C9 107.59(15) . . ?
C21 P1 C9 105.51(14) . . ?
C2 C1 P2 114.7(2) . . ?
C2 C1 P1 114.2(2) . . ?
P2 C1 P1 129.38(18) . . ?
C2 C1 Pd1 115.0(2) . . ?
P2 C1 Pd1 64.28(10) . . ?
P1 C1 Pd1 105.27(15) . . ?
C1 P2 C33 117.43(14) . . ?
C1 P2 C27 117.35(15) . . ?
C33 P2 C27 110.16(14) . . ?
C1 P2 Pd1 66.67(10) . . ?
C33 P2 Pd1 121.99(10) . . ?
C27 P2 Pd1 117.35(11) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 122.9(3) . . ?
C7 C2 C1 118.1(3) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C8 117.3(4) . . ?
C2 C3 C8 124.4(3) . . ?
C5 C4 C3 121.9(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C7 C2 121.0(4) . . ?
C5 C6 C7 120.1(4) . . ?
C14 C9 C10 109.5(3) . . ?
C14 C9 P1 116.3(2) . . ?
C10 C9 P1 114.8(2) . . ?
C11 C10 C9 110.2(3) . . ?
C12 C11 C10 111.3(3) . . ?
C13 C12 C11 110.6(3) . . ?
C12 C13 C14 111.8(3) . . ?
C13 C14 C9 109.8(3) . . ?
C20 C15 C16 108.9(3) . . ?
C20 C15 P1 112.6(2) . . ?
C16 C15 P1 116.5(2) . . ?
C17 C16 C15 109.3(3) . . ?
C18 C17 C16 111.2(3) . . ?
C17 C18 C19 110.6(3) . . ?
C18 C19 C20 111.5(3) . . ?
C19 C20 C15 111.4(3) . . ?
C26 C21 C22 107.8(3) . . ?
C26 C21 P1 120.3(2) . . ?
C22 C21 P1 112.5(2) . . ?
C23 C22 C21 109.6(3) . . ?
C22 C23 C24 111.0(3) . . ?
C23 C24 C25 110.5(3) . . ?
C24 C25 C26 112.0(3) . . ?
C25 C26 C21 109.2(3) . . ?
C32 C27 C28 107.7(3) . . ?
C32 C27 P2 113.5(2) . . ?
C28 C27 P2 108.2(2) . . ?
C29 C28 C27 111.8(3) . . ?
C30 C29 C28 111.5(3) . . ?
C31 C30 C29 110.3(3) . . ?
C30 C31 C32 112.3(3) . . ?
C31 C32 C27 111.6(3) . . ?
C38 C33 C34 111.3(3) . . ?
C38 C33 P2 115.3(2) . . ?
C34 C33 P2 113.0(2) . . ?
C35 C34 C33 109.1(3) . . ?
C36 C35 C34 112.0(3) . . ?
C35 C36 C37 111.7(3) . . ?
C36 C37 C38 110.6(3) . . ?
C37 C38 C33 109.2(3) . . ?

_refine_diff_density_max         1.537
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.093



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L3PdCl2
_database_code_depnum_ccdc_archive 'CCDC 2190333'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H60 Cl2 P2 Pd'
_chemical_formula_sum            'C37 H60 Cl2 P2 Pd'
_chemical_formula_weight         744.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.1244(2)
_cell_length_b                   10.50540(10)
_cell_length_c                   17.9999(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9260(10)
_cell_angle_gamma                90
_cell_volume                     3602.99(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25684
_cell_measurement_theta_min      2.4390
_cell_measurement_theta_max      76.5230

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    6.529
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28402
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.641
_diffrn_reflns_theta_max         77.524
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_point_group_measured_fraction_full 0.777
_reflns_number_total             5835
_reflns_number_gt                5823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.531
_reflns_Friedel_fraction_max     0.528
_reflns_Friedel_fraction_full    0.554

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+6.6391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     general
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5835
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.47391(2) 0.05861(2) 0.57387(2) 0.01730(7) Uani 1 1 d . . . . .
Cl1 Cl 0.48233(6) 0.07812(9) 0.70918(5) 0.0263(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41355(6) -0.13506(9) 0.57172(6) 0.0287(2) Uani 1 1 d . . . . .
P1 P 0.47203(5) 0.37013(8) 0.55171(5) 0.01522(18) Uani 1 1 d . . . . .
P2 P 0.49076(5) 0.11121(8) 0.46140(5) 0.01459(17) Uani 1 1 d . . . . .
C1 C 0.52150(19) 0.2283(3) 0.5290(2) 0.0157(7) Uani 1 1 d . . . . .
C2 C 0.6007(2) 0.2331(4) 0.5470(2) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.6321(2) 0.1574(4) 0.6049(2) 0.0260(8) Uani 1 1 d . . . . .
H3 H 0.603781 0.103056 0.632012 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7044(2) 0.1614(5) 0.6228(3) 0.0308(10) Uani 1 1 d . . . . .
H4 H 0.725011 0.109966 0.662221 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7462(2) 0.2395(5) 0.5837(3) 0.0331(10) Uani 1 1 d . . . . .
H5 H 0.795460 0.241825 0.596402 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7167(2) 0.3143(4) 0.5263(3) 0.0306(9) Uani 1 1 d . . . . .
H6 H 0.745444 0.368095 0.499410 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6443(2) 0.3105(4) 0.5081(3) 0.0265(9) Uani 1 1 d . . . . .
H7 H 0.624266 0.361660 0.468307 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5355(2) 0.4670(4) 0.6106(2) 0.0177(7) Uani 1 1 d . . . . .
H8 H 0.579908 0.465399 0.585078 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5531(2) 0.4021(4) 0.6864(2) 0.0204(7) Uani 1 1 d . . . . .
H9A H 0.512374 0.407948 0.716692 0.024 Uiso 1 1 calc R U . . .
H9B H 0.563500 0.310916 0.678858 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6166(2) 0.4670(4) 0.7273(2) 0.0271(9) Uani 1 1 d . . . . .
H10A H 0.627461 0.426094 0.776480 0.033 Uiso 1 1 calc R U . . .
H10B H 0.657869 0.456844 0.698196 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6022(2) 0.6083(4) 0.7382(2) 0.0271(9) Uani 1 1 d . . . . .
H11A H 0.644703 0.649571 0.762427 0.033 Uiso 1 1 calc R U . . .
H11B H 0.563879 0.618261 0.771406 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5813(2) 0.6736(4) 0.6636(2) 0.0277(9) Uani 1 1 d . . . . .
H12A H 0.621740 0.672321 0.632739 0.033 Uiso 1 1 calc R U . . .
H12B H 0.569476 0.763699 0.672773 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5185(2) 0.6084(4) 0.6211(2) 0.0233(8) Uani 1 1 d . . . . .
H13A H 0.508237 0.649465 0.571818 0.028 Uiso 1 1 calc R U . . .
H13B H 0.476504 0.616841 0.649272 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3982(2) 0.3263(4) 0.6055(2) 0.0187(7) Uani 1 1 d . . . . .
H14 H 0.418122 0.264179 0.643756 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3676(2) 0.4353(3) 0.6506(2) 0.0206(8) Uani 1 1 d . . . . .
H15A H 0.406024 0.479019 0.680994 0.025 Uiso 1 1 calc R U . . .
H15B H 0.344103 0.498392 0.616034 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3149(2) 0.3810(4) 0.7014(2) 0.0262(9) Uani 1 1 d . . . . .
H16A H 0.339522 0.322321 0.737915 0.031 Uiso 1 1 calc R U . . .
H16B H 0.294900 0.451262 0.729398 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2560(2) 0.3099(5) 0.6573(3) 0.0316(9) Uani 1 1 d . . . . .
H17A H 0.228848 0.369686 0.623451 0.038 Uiso 1 1 calc R U . . .
H17B H 0.223757 0.273425 0.691899 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2860(2) 0.2032(4) 0.6117(2) 0.0273(9) Uani 1 1 d . . . . .
H18A H 0.309118 0.139321 0.646026 0.033 Uiso 1 1 calc R U . . .
H18B H 0.247177 0.160262 0.581498 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3389(2) 0.2538(4) 0.5603(2) 0.0205(7) Uani 1 1 d . . . . .
H19A H 0.314882 0.311482 0.522819 0.025 Uiso 1 1 calc R U . . .
H19B H 0.358949 0.182020 0.533570 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4401(2) 0.4602(3) 0.4675(2) 0.0183(7) Uani 1 1 d . . . . .
H20 H 0.416515 0.397066 0.432117 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3841(2) 0.5617(4) 0.4818(2) 0.0221(8) Uani 1 1 d . . . . .
H21A H 0.342105 0.519243 0.498920 0.026 Uiso 1 1 calc R U . . .
H21B H 0.403028 0.620033 0.521832 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3629(3) 0.6386(4) 0.4111(3) 0.0282(10) Uani 1 1 d . . . . .
H22A H 0.338268 0.582350 0.373235 0.034 Uiso 1 1 calc R U . . .
H22B H 0.330169 0.707292 0.422835 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4274(3) 0.6967(4) 0.3794(2) 0.0311(10) Uani 1 1 d . . . . .
H23A H 0.412568 0.746442 0.334059 0.037 Uiso 1 1 calc R U . . .
H23B H 0.451179 0.755284 0.416555 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4774(3) 0.5934(4) 0.3605(2) 0.0276(9) Uani 1 1 d . . . . .
H24A H 0.518488 0.632329 0.339355 0.033 Uiso 1 1 calc R U . . .
H24B H 0.453858 0.536852 0.322129 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5025(2) 0.5145(4) 0.4291(2) 0.0238(8) Uani 1 1 d . . . . .
H25A H 0.531426 0.568528 0.464770 0.029 Uiso 1 1 calc R U . . .
H25B H 0.532236 0.443600 0.413823 0.029 Uiso 1 1 calc R U . . .
C26 C 0.41563(19) 0.1482(3) 0.3945(2) 0.0164(7) Uani 1 1 d . . . . .
H26 H 0.385479 0.209728 0.419642 0.020 Uiso 1 1 calc R U . . .
C27 C 0.3714(2) 0.0268(4) 0.3788(2) 0.0216(8) Uani 1 1 d . . . . .
H27A H 0.398501 -0.035793 0.351786 0.026 Uiso 1 1 calc R U . . .
H27B H 0.360373 -0.012146 0.426538 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3032(2) 0.0602(4) 0.3319(3) 0.0268(9) Uani 1 1 d . . . . .
H28A H 0.276151 -0.018592 0.320062 0.032 Uiso 1 1 calc R U . . .
H28B H 0.274385 0.116579 0.361060 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3183(2) 0.1268(4) 0.2595(2) 0.0284(9) Uani 1 1 d . . . . .
H29A H 0.273435 0.152391 0.232102 0.034 Uiso 1 1 calc R U . . .
H29B H 0.342137 0.066546 0.227715 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3646(2) 0.2449(4) 0.2742(2) 0.0243(8) Uani 1 1 d . . . . .
H30A H 0.338695 0.309670 0.300833 0.029 Uiso 1 1 calc R U . . .
H30B H 0.376018 0.281882 0.226116 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4328(2) 0.2102(3) 0.3211(2) 0.0185(7) Uani 1 1 d . . . . .
H31A H 0.461119 0.287949 0.331781 0.022 Uiso 1 1 calc R U . . .
H31B H 0.460586 0.150583 0.292879 0.022 Uiso 1 1 calc R U . . .
C32 C 0.5553(2) 0.0215(4) 0.4113(2) 0.0217(8) Uani 1 1 d . . . . .
H32 H 0.526648 -0.028967 0.372566 0.026 Uiso 1 1 calc R U . . .
C33 C 0.6060(2) 0.1003(4) 0.3679(2) 0.0260(8) Uani 1 1 d . . . . .
H33A H 0.578930 0.159806 0.333803 0.031 Uiso 1 1 calc R U . . .
H33B H 0.637219 0.151013 0.403158 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6501(2) 0.0122(5) 0.3228(3) 0.0337(10) Uani 1 1 d . . . . .
H34A H 0.619078 -0.031264 0.283844 0.040 Uiso 1 1 calc R U . . .
H34B H 0.684406 0.063706 0.297579 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6890(3) -0.0869(5) 0.3721(3) 0.0403(11) Uani 1 1 d . . . . .
H35A H 0.714753 -0.144887 0.340715 0.048 Uiso 1 1 calc R U . . .
H35B H 0.723782 -0.043851 0.407496 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6388(3) -0.1638(4) 0.4153(3) 0.0384(11) Uani 1 1 d . . . . .
H36A H 0.665886 -0.223940 0.448942 0.046 Uiso 1 1 calc R U . . .
H36B H 0.607292 -0.214130 0.380042 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5948(3) -0.0776(4) 0.4613(3) 0.0300(10) Uani 1 1 d . . . . .
H37A H 0.625803 -0.033754 0.500089 0.036 Uiso 1 1 calc R U . . .
H37B H 0.560809 -0.129708 0.486492 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.1493(9) . ?
Pd1 C1 2.187(3) . ?
Pd1 Cl2 2.3379(9) . ?
Pd1 Cl1 2.4357(10) . ?
P1 C1 1.830(4) . ?
P1 C14 1.838(4) . ?
P1 C20 1.845(4) . ?
P1 C8 1.846(4) . ?
P2 C1 1.794(4) . ?
P2 C26 1.835(4) . ?
P2 C32 1.848(4) . ?
C1 C2 1.522(5) . ?
C2 C7 1.395(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.394(6) . ?
C4 C5 1.381(7) . ?
C5 C6 1.379(8) . ?
C6 C7 1.396(6) . ?
C8 C13 1.536(5) . ?
C8 C9 1.538(5) . ?
C9 C10 1.526(5) . ?
C10 C11 1.525(6) . ?
C11 C12 1.529(6) . ?
C12 C13 1.531(5) . ?
C14 C19 1.539(5) . ?
C14 C15 1.547(5) . ?
C15 C16 1.528(6) . ?
C16 C17 1.518(6) . ?
C17 C18 1.530(6) . ?
C18 C19 1.524(6) . ?
C20 C25 1.541(6) . ?
C20 C21 1.548(5) . ?
C21 C22 1.533(6) . ?
C22 C23 1.529(7) . ?
C23 C24 1.506(7) . ?
C24 C25 1.529(6) . ?
C26 C31 1.534(5) . ?
C26 C27 1.543(5) . ?
C27 C28 1.532(6) . ?
C28 C29 1.529(6) . ?
C29 C30 1.533(6) . ?
C30 C31 1.534(5) . ?
C32 C37 1.532(6) . ?
C32 C33 1.538(6) . ?
C33 C34 1.530(6) . ?
C34 C35 1.521(7) . ?
C35 C36 1.520(8) . ?
C36 C37 1.526(7) . ?

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
P2 Pd1 C1 48.85(10) . . ?
P2 Pd1 Cl2 108.78(4) . . ?
C1 Pd1 Cl2 157.47(9) . . ?
P2 Pd1 Cl1 156.61(4) . . ?
C1 Pd1 Cl1 107.85(10) . . ?
Cl2 Pd1 Cl1 94.59(4) . . ?
C1 P1 C14 110.42(17) . . ?
C1 P1 C20 112.06(17) . . ?
C14 P1 C20 110.21(18) . . ?
C1 P1 C8 104.48(17) . . ?
C14 P1 C8 109.42(18) . . ?
C20 P1 C8 110.09(17) . . ?
C1 P2 C26 119.52(16) . . ?
C1 P2 C32 119.18(18) . . ?
C26 P2 C32 107.78(18) . . ?
C1 P2 Pd1 66.67(12) . . ?
C26 P2 Pd1 120.01(13) . . ?
C32 P2 Pd1 119.28(14) . . ?
C2 C1 P2 115.4(3) . . ?
C2 C1 P1 116.7(3) . . ?
P2 C1 P1 124.3(2) . . ?
C2 C1 Pd1 112.7(2) . . ?
P2 C1 Pd1 64.48(11) . . ?
P1 C1 Pd1 109.99(18) . . ?
C7 C2 C3 117.8(4) . . ?
C7 C2 C1 122.6(4) . . ?
C3 C2 C1 119.6(4) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C4 C3 120.5(4) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 C7 119.6(4) . . ?
C2 C7 C6 121.5(4) . . ?
C13 C8 C9 110.6(3) . . ?
C13 C8 P1 117.9(3) . . ?
C9 C8 P1 110.4(3) . . ?
C10 C9 C8 109.6(3) . . ?
C11 C10 C9 110.6(4) . . ?
C10 C11 C12 111.2(4) . . ?
C11 C12 C13 111.8(4) . . ?
C12 C13 C8 109.2(3) . . ?
C19 C14 C15 110.4(3) . . ?
C19 C14 P1 114.2(3) . . ?
C15 C14 P1 115.6(3) . . ?
C16 C15 C14 109.6(3) . . ?
C17 C16 C15 111.7(3) . . ?
C16 C17 C18 110.2(4) . . ?
C19 C18 C17 111.6(4) . . ?
C18 C19 C14 110.4(3) . . ?
C25 C20 C21 113.2(3) . . ?
C25 C20 P1 110.1(3) . . ?
C21 C20 P1 113.7(3) . . ?
C22 C21 C20 111.2(4) . . ?
C23 C22 C21 110.9(4) . . ?
C24 C23 C22 110.2(4) . . ?
C23 C24 C25 111.7(4) . . ?
C24 C25 C20 111.2(4) . . ?
C31 C26 C27 110.4(3) . . ?
C31 C26 P2 116.2(3) . . ?
C27 C26 P2 109.3(2) . . ?
C28 C27 C26 109.8(3) . . ?
C29 C28 C27 111.1(4) . . ?
C28 C29 C30 111.8(3) . . ?
C29 C30 C31 110.7(3) . . ?
C30 C31 C26 109.9(3) . . ?
C37 C32 C33 111.3(4) . . ?
C37 C32 P2 112.1(3) . . ?
C33 C32 P2 116.7(3) . . ?
C34 C33 C32 110.2(4) . . ?
C35 C34 C33 111.6(4) . . ?
C36 C35 C34 111.3(4) . . ?
C35 C36 C37 111.3(4) . . ?
C36 C37 C32 110.6(4) . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.064



