#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:38 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715253
loop_
_publ_author_name
'Lv, Xiaojuan'
'Dong, Yuting'
'Wu, Jinrong'
'Jiang, Tao'
'Chen, Feng'
'Zhang, Tao'
'Qiu, Fengxian'
'Xue, Songlin'
_publ_section_title
;
 Porphyrin(2.1.2.1) organopalladium complexes as efficient singlet oxygen
 sensitizers.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5979
_journal_page_last               5984
_journal_paper_doi               10.1039/d4dt00143e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H16 F10 N4 Pd, 2(C7 H8)'
_chemical_formula_sum            'C56 H32 F10 N4 Pd'
_chemical_formula_weight         1057.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8686(7)
_cell_length_b                   23.8617(6)
_cell_length_c                   14.1565(4)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.26
_cell_volume                     8834.7(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            81308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.258
_diffrn_source                   TXS
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.8896.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+33.2419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7486
_reflns_number_total             10138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00143e2.cif
_cod_data_source_block           mo_20231209_zh_zhwz077615_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715252--7715253.cif.
;
_cod_database_code               7715253
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.941
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C20(H20), C16(H16), C36(H36), C31(H31), C41(H41), C19(H19),
 C37(H37), C40(H40), C15(H15), C9(H9), C35(H35), C13(H13), C10(H10), C34(H34),
 C14(H14), C49(H49), C56(H56), C45(H45), C48(H48), C46(H46), C52(H52), C53(H53),
  C47(H47), C55(H55), C54(H54)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.28208(2) 0.61006(2) 0.70440(2) 0.02181(7) Uani 1 1 d . . . . .
F5 F 0.30319(7) 0.39842(9) 0.69687(15) 0.0388(5) Uani 1 1 d . . . . .
F6 F 0.15295(8) 0.49496(8) 0.83442(17) 0.0423(5) Uani 1 1 d . . . . .
F3 F 0.44427(9) 0.28990(9) 0.66765(17) 0.0467(6) Uani 1 1 d . . . . .
F10 F 0.09699(8) 0.68180(8) 0.79242(17) 0.0412(5) Uani 1 1 d . . . . .
F4 F 0.34675(9) 0.29736(9) 0.69235(17) 0.0455(5) Uani 1 1 d . . . . .
F1 F 0.45093(8) 0.48466(9) 0.63894(17) 0.0430(5) Uani 1 1 d . . . . .
F9 F 0.01293(8) 0.65489(10) 0.85690(17) 0.0460(6) Uani 1 1 d . . . . .
F2 F 0.49458(8) 0.38416(10) 0.63628(16) 0.0457(6) Uani 1 1 d . . . . .
F7 F 0.06652(9) 0.46725(9) 0.8897(2) 0.0558(7) Uani 1 1 d . . . . .
F8 F -0.00316(8) 0.54734(11) 0.90220(19) 0.0541(6) Uani 1 1 d . . . . .
N3 N 0.20926(10) 0.62557(11) 0.63424(19) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.29747(10) 0.57516(11) 0.58491(19) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.26306(10) 0.63540(11) 0.82648(19) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.35088(10) 0.58309(11) 0.77947(19) 0.0246(6) Uani 1 1 d . . . . .
C32 C 0.29015(12) 0.66074(14) 0.9061(2) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.32038(12) 0.52217(13) 0.5899(2) 0.0266(7) Uani 1 1 d . . . . .
C30 C 0.21687(12) 0.63469(15) 0.9432(2) 0.0300(7) Uani 1 1 d . . . . .
H30 H 0.190672 0.627342 0.976553 0.036 Uiso 1 1 calc R U . . .
C17 C 0.21588(12) 0.66469(14) 0.4749(2) 0.0256(7) Uani 1 1 d . . . . .
C11 C 0.28188(12) 0.58806(14) 0.4907(2) 0.0279(7) Uani 1 1 d . . . . .
C29 C 0.21651(12) 0.61964(14) 0.8464(2) 0.0261(7) Uani 1 1 d . . . . .
C12 C 0.26007(13) 0.64223(14) 0.4517(2) 0.0279(7) Uani 1 1 d . . . . .
C22 C 0.17392(12) 0.60395(13) 0.7748(2) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.37536(12) 0.44496(14) 0.6679(2) 0.0276(7) Uani 1 1 d . . . . .
C23 C 0.12675(12) 0.58891(13) 0.8092(2) 0.0247(7) Uani 1 1 d . . . . .
C20 C 0.12298(12) 0.60887(15) 0.6019(2) 0.0302(7) Uani 1 1 d . . . . .
H20 H 0.090112 0.597700 0.609054 0.036 Uiso 1 1 calc R U . . .
C21 C 0.16898(12) 0.60852(13) 0.6752(2) 0.0255(7) Uani 1 1 d . . . . .
C16 C 0.19528(13) 0.71414(14) 0.4290(2) 0.0310(8) Uani 1 1 d . . . . .
H16 H 0.165266 0.729456 0.443606 0.037 Uiso 1 1 calc R U . . .
C18 C 0.18867(12) 0.63846(14) 0.5414(2) 0.0268(7) Uani 1 1 d . . . . .
C36 C 0.43385(14) 0.74415(16) 0.9509(3) 0.0369(8) Uani 1 1 d . . . . .
H36 H 0.465701 0.763251 0.962723 0.044 Uiso 1 1 calc R U . . .
C3 C 0.42132(14) 0.33975(14) 0.6647(2) 0.0325(8) Uani 1 1 d . . . . .
C4 C 0.44661(12) 0.38747(16) 0.6502(2) 0.0325(8) Uani 1 1 d . . . . .
C38 C 0.38329(12) 0.66141(14) 0.8950(2) 0.0269(7) Uani 1 1 d . . . . .
C31 C 0.26197(12) 0.66179(15) 0.9796(2) 0.0302(7) Uani 1 1 d . . . . .
H31 H 0.272483 0.678190 1.042152 0.036 Uiso 1 1 calc R U . . .
C28 C 0.09021(13) 0.62856(14) 0.8162(2) 0.0289(7) Uani 1 1 d . . . . .
C25 C 0.07430(13) 0.52023(15) 0.8653(3) 0.0349(8) Uani 1 1 d . . . . .
C39 C 0.38368(12) 0.60382(14) 0.8580(2) 0.0259(7) Uani 1 1 d . . . . .
C33 C 0.34022(12) 0.68792(14) 0.9152(2) 0.0261(7) Uani 1 1 d . . . . .
C41 C 0.41209(13) 0.51730(15) 0.8359(2) 0.0295(7) Uani 1 1 d . . . . .
H41 H 0.430920 0.483249 0.843540 0.035 Uiso 1 1 calc R U . . .
C26 C 0.03906(13) 0.56067(16) 0.8717(3) 0.0350(8) Uani 1 1 d . . . . .
C7 C 0.35164(12) 0.50111(14) 0.6742(2) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.35039(12) 0.39580(15) 0.6806(2) 0.0294(7) Uani 1 1 d . . . . .
C19 C 0.13490(13) 0.62825(15) 0.5191(2) 0.0317(8) Uani 1 1 d . . . . .
H19 H 0.111785 0.633881 0.458178 0.038 Uiso 1 1 calc R U . . .
C37 C 0.42995(13) 0.69005(15) 0.9157(2) 0.0320(8) Uani 1 1 d . . . . .
H37 H 0.459653 0.671810 0.905231 0.038 Uiso 1 1 calc R U . . .
C40 C 0.42235(12) 0.56381(15) 0.8940(2) 0.0304(7) Uani 1 1 d . . . . .
H40 H 0.450247 0.568373 0.948420 0.036 Uiso 1 1 calc R U . . .
C15 C 0.21764(14) 0.74123(15) 0.3629(3) 0.0354(8) Uani 1 1 d . . . . .
H15 H 0.203064 0.774789 0.332543 0.042 Uiso 1 1 calc R U . . .
C5 C 0.42406(13) 0.43917(14) 0.6518(2) 0.0294(7) Uani 1 1 d . . . . .
C42 C 0.36812(12) 0.52969(14) 0.7624(2) 0.0266(7) Uani 1 1 d . . . . .
C24 C 0.11803(12) 0.53476(14) 0.8353(3) 0.0298(7) Uani 1 1 d . . . . .
C9 C 0.31535(13) 0.50142(15) 0.4934(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.325723 0.465695 0.475344 0.040 Uiso 1 1 calc R U . . .
C2 C 0.37228(14) 0.34387(14) 0.6792(2) 0.0311(8) Uani 1 1 d . . . . .
C35 C 0.39097(14) 0.77045(16) 0.9690(3) 0.0379(9) Uani 1 1 d . . . . .
H35 H 0.393243 0.807839 0.992663 0.046 Uiso 1 1 calc R U . . .
C27 C 0.04704(12) 0.61526(15) 0.8482(2) 0.0313(7) Uani 1 1 d . . . . .
C13 C 0.28195(13) 0.67018(16) 0.3851(2) 0.0330(8) Uani 1 1 d . . . . .
H13 H 0.311796 0.655154 0.369383 0.040 Uiso 1 1 calc R U . . .
C10 C 0.29273(14) 0.54302(16) 0.4326(3) 0.0366(8) Uani 1 1 d . . . . .
H10 H 0.285499 0.542127 0.363699 0.044 Uiso 1 1 calc R U . . .
C34 C 0.34518(13) 0.74230(15) 0.9527(3) 0.0338(8) Uani 1 1 d . . . . .
H34 H 0.316261 0.760221 0.967221 0.041 Uiso 1 1 calc R U . . .
C14 C 0.26136(14) 0.71921(16) 0.3413(3) 0.0374(8) Uani 1 1 d . . . . .
H14 H 0.277117 0.737786 0.296388 0.045 Uiso 1 1 calc R U . . .
C44 C 0.57204(13) 0.29359(18) 0.5119(3) 0.0430(10) Uani 1 1 d . . . . .
C49 C 0.57857(15) 0.35125(19) 0.5268(4) 0.0502(11) Uani 1 1 d . . . . .
H49 H 0.585206 0.365705 0.591051 0.060 Uiso 1 1 calc R U . . .
C56 C 0.1016(2) 0.4547(2) 0.6100(4) 0.0654(14) Uani 1 1 d . . . . .
H56 H 0.091665 0.487905 0.573476 0.079 Uiso 1 1 calc R U . . .
C45 C 0.56385(16) 0.2741(2) 0.4170(3) 0.0541(11) Uani 1 1 d . . . . .
H45 H 0.559833 0.235034 0.404323 0.065 Uiso 1 1 calc R U . . .
C43 C 0.57474(19) 0.2553(2) 0.5961(3) 0.0607(13) Uani 1 1 d . . . . .
H43A H 0.610526 0.250166 0.630296 0.091 Uiso 1 1 calc R U . . .
H43B H 0.559911 0.218879 0.572864 0.091 Uiso 1 1 calc R U . . .
H43C H 0.555546 0.271536 0.640512 0.091 Uiso 1 1 calc R U . . .
C48 C 0.57556(18) 0.3873(2) 0.4505(4) 0.0693(15) Uani 1 1 d . . . . .
H48 H 0.579564 0.426401 0.462051 0.083 Uiso 1 1 calc R U . . .
C46 C 0.56153(18) 0.3111(3) 0.3413(4) 0.0743(17) Uani 1 1 d . . . . .
H46 H 0.556153 0.297331 0.276754 0.089 Uiso 1 1 calc R U . . .
C52 C 0.1668(3) 0.3898(3) 0.6891(5) 0.095(2) Uani 1 1 d . . . . .
H52 H 0.201228 0.377213 0.706990 0.114 Uiso 1 1 calc R U . . .
C53 C 0.1285(3) 0.3611(3) 0.7153(4) 0.097(2) Uani 1 1 d . . . . .
H53 H 0.137172 0.328204 0.753460 0.116 Uiso 1 1 calc R U . . .
C47 C 0.5669(2) 0.3673(3) 0.3581(5) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.564541 0.392536 0.305383 0.102 Uiso 1 1 calc R U . . .
C51 C 0.1530(2) 0.4399(3) 0.6333(5) 0.0837(19) Uani 1 1 d . . . . .
C55 C 0.0655(3) 0.4237(3) 0.6372(5) 0.0881(19) Uani 1 1 d . . . . .
H55 H 0.030874 0.435502 0.618628 0.106 Uiso 1 1 calc R U . . .
C54 C 0.0768(3) 0.3769(3) 0.6894(5) 0.107(3) Uani 1 1 d . . . . .
H54 H 0.050962 0.355352 0.708302 0.129 Uiso 1 1 calc R U . . .
C50 C 0.1927(3) 0.4708(4) 0.6124(6) 0.141(4) Uani 1 1 d . . . . .
H50A H 0.179350 0.495894 0.557685 0.211 Uiso 1 1 calc R U . . .
H50B H 0.217897 0.445293 0.595262 0.211 Uiso 1 1 calc R U . . .
H50C H 0.209062 0.492928 0.669305 0.211 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N3 91.43(10) . . ?
N2 Pd1 N1 88.33(10) . . ?
N4 Pd1 N3 87.65(10) . . ?
N4 Pd1 N2 172.75(11) . . ?
N4 Pd1 N1 91.49(10) . . ?
N1 Pd1 N3 171.24(11) . . ?
C21 N3 Pd1 119.8(2) . . ?
C18 N3 Pd1 131.4(2) . . ?
C18 N3 C21 106.8(3) . . ?
C8 N2 Pd1 120.3(2) . . ?
C11 N2 Pd1 131.7(2) . . ?
C11 N2 C8 106.9(3) . . ?
C32 N4 Pd1 131.7(2) . . ?
C32 N4 C29 107.0(3) . . ?
C29 N4 Pd1 120.7(2) . . ?
C39 N1 Pd1 131.8(2) . . ?
C39 N1 C42 107.4(3) . . ?
C42 N1 Pd1 120.1(2) . . ?
N4 C32 C31 110.3(3) . . ?
N4 C32 C33 125.7(3) . . ?
C31 C32 C33 123.9(3) . . ?
N2 C8 C9 108.7(3) . . ?
C7 C8 N2 122.9(3) . . ?
C7 C8 C9 127.0(3) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
C31 C30 C29 107.1(3) . . ?
C12 C17 C18 124.1(3) . . ?
C16 C17 C12 118.6(3) . . ?
C16 C17 C18 117.3(3) . . ?
N2 C11 C12 125.6(3) . . ?
N2 C11 C10 110.1(3) . . ?
C10 C11 C12 124.2(3) . . ?
N4 C29 C30 108.6(3) . . ?
C22 C29 N4 123.4(3) . . ?
C22 C29 C30 126.5(3) . . ?
C17 C12 C11 122.0(3) . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 C11 118.8(3) . . ?
C29 C22 C23 116.2(3) . . ?
C21 C22 C29 126.0(3) . . ?
C21 C22 C23 117.1(3) . . ?
C1 C6 C7 121.7(3) . . ?
C1 C6 C5 116.2(3) . . ?
C5 C6 C7 122.0(3) . . ?
C28 C23 C22 121.7(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 C28 117.0(3) . . ?
C21 C20 H20 126.5 . . ?
C19 C20 H20 126.5 . . ?
C19 C20 C21 107.1(3) . . ?
N3 C21 C20 108.7(3) . . ?
C22 C21 N3 122.7(3) . . ?
C22 C21 C20 127.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
N3 C18 C17 125.2(3) . . ?
N3 C18 C19 110.3(3) . . ?
C19 C18 C17 124.2(3) . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C35 C36 H36 120.2 . . ?
F3 C3 C4 120.3(3) . . ?
F3 C3 C2 120.5(3) . . ?
C4 C3 C2 119.2(3) . . ?
F2 C4 C3 119.9(3) . . ?
F2 C4 C5 119.6(3) . . ?
C3 C4 C5 120.5(3) . . ?
C33 C38 C39 124.5(3) . . ?
C37 C38 C39 116.9(3) . . ?
C37 C38 C33 118.6(3) . . ?
C32 C31 H31 126.6 . . ?
C30 C31 C32 106.9(3) . . ?
C30 C31 H31 126.6 . . ?
F10 C28 C23 119.5(3) . . ?
F10 C28 C27 118.4(3) . . ?
C27 C28 C23 122.1(3) . . ?
F7 C25 C26 119.8(3) . . ?
F7 C25 C24 120.7(3) . . ?
C26 C25 C24 119.5(3) . . ?
N1 C39 C38 125.5(3) . . ?
N1 C39 C40 109.7(3) . . ?
C40 C39 C38 124.4(3) . . ?
C38 C33 C32 124.2(3) . . ?
C34 C33 C32 116.7(3) . . ?
C34 C33 C38 119.0(3) . . ?
C40 C41 H41 126.5 . . ?
C40 C41 C42 106.9(3) . . ?
C42 C41 H41 126.5 . . ?
F8 C26 C25 120.2(3) . . ?
F8 C26 C27 119.6(3) . . ?
C25 C26 C27 120.3(3) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 C42 126.5(3) . . ?
C42 C7 C6 115.9(3) . . ?
F5 C1 C6 119.3(3) . . ?
F5 C1 C2 118.0(3) . . ?
C2 C1 C6 122.7(3) . . ?
C20 C19 C18 107.0(3) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 H19 126.5 . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C40 H40 126.3 . . ?
C41 C40 C39 107.4(3) . . ?
C41 C40 H40 126.3 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
F1 C5 C6 120.0(3) . . ?
F1 C5 C4 118.1(3) . . ?
C4 C5 C6 121.9(3) . . ?
N1 C42 C41 108.5(3) . . ?
N1 C42 C7 123.3(3) . . ?
C7 C42 C41 126.4(3) . . ?
F6 C24 C23 120.0(3) . . ?
F6 C24 C25 118.2(3) . . ?
C23 C24 C25 121.8(3) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 C8 106.4(3) . . ?
C10 C9 H9 126.8 . . ?
F4 C2 C3 119.8(3) . . ?
F4 C2 C1 120.7(3) . . ?
C1 C2 C3 119.5(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
F9 C27 C28 120.9(3) . . ?
F9 C27 C26 119.9(3) . . ?
C26 C27 C28 119.3(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C11 C10 H10 126.1 . . ?
C9 C10 C11 107.8(3) . . ?
C9 C10 H10 126.1 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34 119.3 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C49 C44 C43 120.1(4) . . ?
C45 C44 C49 117.6(4) . . ?
C45 C44 C43 122.3(4) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 121.1(5) . . ?
C48 C49 H49 119.5 . . ?
C51 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C51 122.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C53 C52 H52 121.5 . . ?
C53 C52 C51 117.1(6) . . ?
C51 C52 H52 121.5 . . ?
C52 C53 H53 118.0 . . ?
C52 C53 C54 124.0(7) . . ?
C54 C53 H53 118.0 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C56 C51 C52 117.4(6) . . ?
C50 C51 C56 126.0(7) . . ?
C50 C51 C52 116.5(7) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 C56 122.1(7) . . ?
C54 C55 H55 118.9 . . ?
C53 C54 H54 121.5 . . ?
C55 C54 C53 117.0(8) . . ?
C55 C54 H54 121.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 N3 2.015(3) . ?
Pd1 N2 2.011(3) . ?
Pd1 N4 2.005(3) . ?
Pd1 N1 2.015(3) . ?
F5 C1 1.341(4) . ?
F6 C24 1.337(4) . ?
F3 C3 1.336(4) . ?
F10 C28 1.337(4) . ?
F4 C2 1.340(4) . ?
F1 C5 1.339(4) . ?
F9 C27 1.342(4) . ?
F2 C4 1.350(4) . ?
F7 C25 1.339(4) . ?
F8 C26 1.342(4) . ?
N3 C21 1.401(4) . ?
N3 C18 1.340(4) . ?
N2 C8 1.401(4) . ?
N2 C11 1.339(4) . ?
N4 C32 1.337(4) . ?
N4 C29 1.395(4) . ?
N1 C39 1.344(4) . ?
N1 C42 1.395(4) . ?
C32 C31 1.421(4) . ?
C32 C33 1.472(4) . ?
C8 C7 1.387(4) . ?
C8 C9 1.429(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.414(4) . ?
C30 C31 1.366(5) . ?
C17 C12 1.408(5) . ?
C17 C16 1.398(5) . ?
C17 C18 1.459(5) . ?
C11 C12 1.473(5) . ?
C11 C10 1.424(5) . ?
C29 C22 1.395(4) . ?
C12 C13 1.390(5) . ?
C22 C23 1.501(4) . ?
C22 C21 1.390(4) . ?
C6 C7 1.495(4) . ?
C6 C1 1.384(5) . ?
C6 C5 1.385(4) . ?
C23 C28 1.383(4) . ?
C23 C24 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.421(4) . ?
C20 C19 1.364(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(5) . ?
C18 C19 1.427(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C36 C35 1.386(5) . ?
C3 C4 1.366(5) . ?
C3 C2 1.382(5) . ?
C4 C5 1.377(5) . ?
C38 C39 1.471(4) . ?
C38 C33 1.405(4) . ?
C38 C37 1.399(4) . ?
C31 H31 0.9500 . ?
C28 C27 1.376(5) . ?
C25 C26 1.369(5) . ?
C25 C24 1.382(5) . ?
C39 C40 1.417(4) . ?
C33 C34 1.397(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.371(5) . ?
C41 C42 1.415(4) . ?
C26 C27 1.373(5) . ?
C7 C42 1.403(4) . ?
C1 C2 1.374(5) . ?
C19 H19 0.9500 . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C14 H14 0.9500 . ?
C44 C49 1.397(6) . ?
C44 C45 1.391(6) . ?
C44 C43 1.491(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.369(6) . ?
C56 H56 0.9500 . ?
C56 C51 1.389(7) . ?
C56 C55 1.345(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.360(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.364(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(10) . ?
C52 C51 1.436(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.406(10) . ?
C47 H47 0.9500 . ?
C51 C50 1.383(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.335(8) . ?
C54 H54 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C21 C22 28.9(4) . . . . ?
Pd1 N3 C21 C20 -163.0(2) . . . . ?
Pd1 N3 C18 C17 -24.4(5) . . . . ?
Pd1 N3 C18 C19 161.6(2) . . . . ?
Pd1 N2 C8 C7 -27.0(4) . . . . ?
Pd1 N2 C8 C9 165.6(2) . . . . ?
Pd1 N2 C11 C12 18.7(5) . . . . ?
Pd1 N2 C11 C10 -165.4(2) . . . . ?
Pd1 N4 C32 C31 -170.4(2) . . . . ?
Pd1 N4 C32 C33 14.2(5) . . . . ?
Pd1 N4 C29 C30 169.9(2) . . . . ?
Pd1 N4 C29 C22 -23.4(4) . . . . ?
Pd1 N1 C39 C38 -17.5(5) . . . . ?
Pd1 N1 C39 C40 168.9(2) . . . . ?
Pd1 N1 C42 C41 -169.1(2) . . . . ?
Pd1 N1 C42 C7 25.5(4) . . . . ?
F5 C1 C2 F4 0.8(5) . . . . ?
F5 C1 C2 C3 -178.6(3) . . . . ?
F3 C3 C4 F2 1.6(5) . . . . ?
F3 C3 C4 C5 -176.8(3) . . . . ?
F3 C3 C2 F4 -2.6(5) . . . . ?
F3 C3 C2 C1 176.8(3) . . . . ?
F10 C28 C27 F9 -1.1(5) . . . . ?
F10 C28 C27 C26 179.1(3) . . . . ?
F2 C4 C5 F1 0.3(5) . . . . ?
F2 C4 C5 C6 -178.6(3) . . . . ?
F7 C25 C26 F8 0.0(6) . . . . ?
F7 C25 C26 C27 179.0(3) . . . . ?
F7 C25 C24 F6 -2.1(5) . . . . ?
F7 C25 C24 C23 179.5(3) . . . . ?
F8 C26 C27 F9 0.7(5) . . . . ?
F8 C26 C27 C28 -179.5(3) . . . . ?
N3 C18 C19 C20 0.4(4) . . . . ?
N2 C8 C7 C6 -177.4(3) . . . . ?
N2 C8 C7 C42 -5.2(5) . . . . ?
N2 C8 C9 C10 3.7(4) . . . . ?
N2 C11 C12 C17 -58.0(5) . . . . ?
N2 C11 C12 C13 126.2(4) . . . . ?
N2 C11 C10 C9 0.3(4) . . . . ?
N4 C32 C31 C30 1.6(4) . . . . ?
N4 C32 C33 C38 -54.7(5) . . . . ?
N4 C32 C33 C34 129.8(4) . . . . ?
N4 C29 C22 C23 -179.3(3) . . . . ?
N4 C29 C22 C21 -8.9(5) . . . . ?
N1 C39 C40 C41 -0.7(4) . . . . ?
C32 N4 C29 C30 -2.0(4) . . . . ?
C32 N4 C29 C22 164.7(3) . . . . ?
C32 C33 C34 C35 176.5(3) . . . . ?
C8 N2 C11 C12 -173.9(3) . . . . ?
C8 N2 C11 C10 2.0(4) . . . . ?
C8 C7 C42 N1 6.0(5) . . . . ?
C8 C7 C42 C41 -156.8(3) . . . . ?
C8 C9 C10 C11 -2.4(4) . . . . ?
C30 C29 C22 C23 -15.0(5) . . . . ?
C30 C29 C22 C21 155.3(4) . . . . ?
C17 C12 C13 C14 -0.1(5) . . . . ?
C17 C16 C15 C14 0.0(5) . . . . ?
C17 C18 C19 C20 -173.7(3) . . . . ?
C11 N2 C8 C7 163.9(3) . . . . ?
C11 N2 C8 C9 -3.5(4) . . . . ?
C11 C12 C13 C14 175.8(3) . . . . ?
C29 N4 C32 C31 0.3(4) . . . . ?
C29 N4 C32 C33 -175.1(3) . . . . ?
C29 C30 C31 C32 -2.8(4) . . . . ?
C29 C22 C23 C28 90.7(4) . . . . ?
C29 C22 C23 C24 -89.1(4) . . . . ?
C29 C22 C21 N3 5.8(5) . . . . ?
C29 C22 C21 C20 -160.1(3) . . . . ?
C12 C17 C16 C15 -0.7(5) . . . . ?
C12 C17 C18 N3 57.6(5) . . . . ?
C12 C17 C18 C19 -129.2(4) . . . . ?
C12 C11 C10 C9 176.3(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C22 C23 C28 F10 -0.4(5) . . . . ?
C22 C23 C28 C27 -179.5(3) . . . . ?
C22 C23 C24 F6 2.9(5) . . . . ?
C22 C23 C24 C25 -178.8(3) . . . . ?
C6 C7 C42 N1 178.2(3) . . . . ?
C6 C7 C42 C41 15.5(5) . . . . ?
C6 C1 C2 F4 179.6(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C23 C22 C21 N3 176.1(3) . . . . ?
C23 C22 C21 C20 10.2(5) . . . . ?
C23 C28 C27 F9 178.1(3) . . . . ?
C23 C28 C27 C26 -1.7(5) . . . . ?
C21 N3 C18 C17 172.0(3) . . . . ?
C21 N3 C18 C19 -2.0(4) . . . . ?
C21 C22 C23 C28 -80.5(4) . . . . ?
C21 C22 C23 C24 99.6(4) . . . . ?
C21 C20 C19 C18 1.4(4) . . . . ?
C16 C17 C12 C11 -175.1(3) . . . . ?
C16 C17 C12 C13 0.7(5) . . . . ?
C16 C17 C18 N3 -124.9(4) . . . . ?
C16 C17 C18 C19 48.3(5) . . . . ?
C16 C15 C14 C13 0.6(5) . . . . ?
C18 N3 C21 C22 -165.3(3) . . . . ?
C18 N3 C21 C20 2.9(4) . . . . ?
C18 C17 C12 C11 2.4(5) . . . . ?
C18 C17 C12 C13 178.2(3) . . . . ?
C18 C17 C16 C15 -178.3(3) . . . . ?
C36 C35 C34 C33 -2.0(6) . . . . ?
C3 C4 C5 F1 178.8(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C3 C2 F4 179.2(3) . . . . ?
C4 C3 C2 C1 -1.4(5) . . . . ?
C38 C39 C40 C41 -174.4(3) . . . . ?
C38 C33 C34 C35 0.8(5) . . . . ?
C31 C32 C33 C38 130.5(4) . . . . ?
C31 C32 C33 C34 -45.0(5) . . . . ?
C31 C30 C29 N4 3.0(4) . . . . ?
C31 C30 C29 C22 -163.1(3) . . . . ?
C28 C23 C24 F6 -177.0(3) . . . . ?
C28 C23 C24 C25 1.3(5) . . . . ?
C25 C26 C27 F9 -178.3(3) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C39 N1 C42 C41 2.1(4) . . . . ?
C39 N1 C42 C7 -163.3(3) . . . . ?
C39 C38 C33 C32 2.8(5) . . . . ?
C39 C38 C33 C34 178.2(3) . . . . ?
C39 C38 C37 C36 -179.8(3) . . . . ?
C33 C32 C31 C30 177.1(3) . . . . ?
C33 C38 C39 N1 52.3(5) . . . . ?
C33 C38 C39 C40 -135.0(4) . . . . ?
C33 C38 C37 C36 -3.0(5) . . . . ?
C26 C25 C24 F6 176.7(3) . . . . ?
C26 C25 C24 C23 -1.6(6) . . . . ?
C7 C8 C9 C10 -163.1(3) . . . . ?
C7 C6 C1 F5 1.5(5) . . . . ?
C7 C6 C1 C2 -177.3(3) . . . . ?
C7 C6 C5 F1 -1.7(5) . . . . ?
C7 C6 C5 C4 177.2(3) . . . . ?
C1 C6 C7 C8 -87.2(4) . . . . ?
C1 C6 C7 C42 99.8(4) . . . . ?
C1 C6 C5 F1 -179.9(3) . . . . ?
C1 C6 C5 C4 -1.0(5) . . . . ?
C19 C20 C21 N3 -2.7(4) . . . . ?
C19 C20 C21 C22 164.7(3) . . . . ?
C37 C36 C35 C34 0.7(6) . . . . ?
C37 C38 C39 N1 -131.0(3) . . . . ?
C37 C38 C39 C40 41.7(5) . . . . ?
C37 C38 C33 C32 -173.8(3) . . . . ?
C37 C38 C33 C34 1.7(5) . . . . ?
C40 C41 C42 N1 -2.5(4) . . . . ?
C40 C41 C42 C7 162.3(3) . . . . ?
C5 C6 C7 C8 94.7(4) . . . . ?
C5 C6 C7 C42 -78.3(4) . . . . ?
C5 C6 C1 F5 179.7(3) . . . . ?
C5 C6 C1 C2 0.9(5) . . . . ?
C42 N1 C39 C38 172.8(3) . . . . ?
C42 N1 C39 C40 -0.9(4) . . . . ?
C42 C41 C40 C39 2.0(4) . . . . ?
C24 C23 C28 F10 179.5(3) . . . . ?
C24 C23 C28 C27 0.3(5) . . . . ?
C24 C25 C26 F8 -178.9(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C9 C8 C7 C6 -12.4(5) . . . . ?
C9 C8 C7 C42 159.8(3) . . . . ?
C2 C3 C4 F2 179.8(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C35 C36 C37 C38 1.9(6) . . . . ?
C10 C11 C12 C17 126.7(4) . . . . ?
C10 C11 C12 C13 -49.1(5) . . . . ?
C44 C49 C48 C47 -1.0(7) . . . . ?
C44 C45 C46 C47 -0.4(7) . . . . ?
C49 C44 C45 C46 -1.1(6) . . . . ?
C49 C48 C47 C46 -0.5(8) . . . . ?
C56 C55 C54 C53 0.0(9) . . . . ?
C45 C44 C49 C48 1.8(6) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C43 C44 C49 C48 -179.1(4) . . . . ?
C43 C44 C45 C46 179.9(4) . . . . ?
C52 C53 C54 C55 -1.1(10) . . . . ?
C53 C52 C51 C56 -0.5(8) . . . . ?
C53 C52 C51 C50 176.0(6) . . . . ?
C51 C56 C55 C54 0.8(9) . . . . ?
C51 C52 C53 C54 1.3(10) . . . . ?
C55 C56 C51 C52 -0.5(8) . . . . ?
C55 C56 C51 C50 -176.6(6) . . . . ?
