#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:06:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/57/7045782.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_7045782
loop_
_publ_author_name
'Hussein, B. A.'
'Huynh, J. T.'
'Prieto, P. L.'
'Barran, C. P.'
'Arnold, A. E.'
'Sarycheva, O. V.'
'Lough, A. J.'
'Koivisto, B. D.'
_publ_section_title
;
 Molecular lemmings: strategies to avoid when designing BODIPY ferrocene
 dyads for dye-sensitized solar cell applications.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4916
_journal_page_last               4920
_journal_paper_doi               10.1039/C8DT00174J
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C56 H43 B Cl0.86 F2 I0.14 N2 O P2 Pd'
_chemical_formula_sum            'C56 H43 B Cl0.86 F2 I0.14 N2 O P2 Pd'
_chemical_formula_weight         1025.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.919(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5257(9)
_cell_length_b                   16.4734(13)
_cell_length_c                   14.0859(12)
_cell_measurement_reflns_used    4364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.26
_cell_volume                     2498.2(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         1.548
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0624
_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)+(0.0189P)²+11.2526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3666
_reflns_number_total             5969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00174j2.cif
_cod_data_source_block           d1790_a_sq
_cod_depositor_comments          'Adding full bibliography for 7045782.cif.'
_cod_database_code               7045782
_shelx_shelxl_version_number     2014/7
_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_min   0.941
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.80723(6) 0.7500 0.75233(5) 0.01982(17) Uani 1 2 d S T P B .
I1 I 0.914(5) 0.7500 0.949(3) 0.030(2) Uani 0.140(3) 2 d S T P . .
Cl1 Cl 0.901(3) 0.7500 0.9331(15) 0.030(2) Uani 0.860(3) 2 d S T P . .
P1 P 0.80602(14) 0.60864(7) 0.74929(11) 0.0209(3) Uani 1 1 d . . . . .
F1 F 0.3707(3) 0.6809(2) 0.3685(2) 0.0350(8) Uani 1 1 d . . . . .
O1 O 0.3934(6) 0.7500 -0.0854(5) 0.0477(17) Uani 1 2 d S T P . .
N1 N 0.5681(6) 0.7500 0.4464(5) 0.0212(14) Uani 1 2 d S T P B .
N2 N 0.4569(6) 0.7500 0.2578(5) 0.0278(16) Uani 1 2 d S T P B .
C1 C 0.5918(7) 0.7500 0.5457(6) 0.0214(17) Uani 1 2 d S T P B .
C2 C 0.7233(7) 0.7500 0.6014(6) 0.0222(18) Uani 1 2 d S T P . .
C3 C 0.7789(7) 0.7500 0.5293(6) 0.0213(17) Uani 1 2 d S T P B .
C4 C 0.6820(7) 0.7500 0.4316(6) 0.0181(16) Uani 1 2 d S T P . .
C5 C 0.6846(7) 0.7500 0.3335(6) 0.0197(17) Uani 1 2 d S T P A .
C6 C 0.5724(7) 0.7500 0.2456(6) 0.0246(18) Uani 1 2 d S T P . .
C7 C 0.5540(8) 0.7500 0.1421(6) 0.0286(19) Uani 1 2 d S T P B .
C8 C 0.4230(8) 0.7500 0.0898(6) 0.0277(19) Uani 1 2 d S T P . .
C9 C 0.3666(8) 0.7500 0.1638(6) 0.033(2) Uani 1 2 d S T P B .
C10 C 0.4910(8) 0.7500 0.5904(6) 0.036(2) Uani 1 2 d S T P . .
H10A H 0.4213 0.7833 0.5481 0.054 Uiso 0.5 1 calc R U P B .
H10B H 0.5237 0.7724 0.6593 0.054 Uiso 0.5 1 calc R U P . .
H10C H 0.4625 0.6943 0.5929 0.054 Uiso 0.5 1 calc R U P . .
C11 C 0.9161(7) 0.7500 0.5556(6) 0.039(2) Uani 1 2 d S T P . .
H11A H 0.9431 0.8039 0.5425 0.058 Uiso 0.5 1 calc R U P B .
H11B H 0.9384 0.7096 0.5141 0.058 Uiso 0.5 1 calc R U P . .
H11C H 0.9569 0.7365 0.6277 0.058 Uiso 0.5 1 calc R U P . .
C12 C 0.6497(8) 0.7500 0.0926(6) 0.035(2) Uani 1 2 d S T P . .
H12A H 0.6820 0.8051 0.0935 0.052 Uiso 0.5 1 calc R U P B .
H12B H 0.6117 0.7314 0.0222 0.052 Uiso 0.5 1 calc R U P . .
H12C H 0.7179 0.7135 0.1299 0.052 Uiso 0.5 1 calc R U P . .
C13 C 0.3530(9) 0.7500 -0.0170(7) 0.041(2) Uani 1 2 d S T P B .
H13A H 0.2652 0.7500 -0.0364 0.049 Uiso 1 2 calc R U P . .
C14 C 0.2329(7) 0.7500 0.1501(7) 0.041(2) Uani 1 2 d S T P . .
H14A H 0.1845 0.7281 0.0829 0.061 Uiso 0.5 1 calc R U P B .
H14B H 0.2060 0.8057 0.1556 0.061 Uiso 0.5 1 calc R U P . .
H14C H 0.2200 0.7162 0.2027 0.061 Uiso 0.5 1 calc R U P . .
C15 C 0.8087(5) 0.7534(13) 0.3211(5) 0.0240(19) Uani 0.5 1 d G U P A -1
C16 C 0.8532(10) 0.8296(10) 0.3089(11) 0.035(3) Uani 0.5 1 d G U P A -1
C17 C 0.9724(11) 0.8377(6) 0.3070(12) 0.048(4) Uani 0.5 1 d G U P A -1
C18 C 1.0470(5) 0.7696(6) 0.3172(6) 0.043(4) Uani 0.5 1 d G U P A -1
C16A C 1.0025(10) 0.6934(5) 0.3294(11) 0.043(4) Uani 0.5 1 d G U P A -1
C17A C 0.8833(11) 0.6853(9) 0.3313(12) 0.041(4) Uani 0.5 1 d G U P A -1
C19 C 0.9581(5) 0.5650(4) 0.8230(5) 0.022(3) Uani 0.719(19) 1 d G . P B 1
C20 C 1.0639(6) 0.6050(3) 0.8223(9) 0.038(3) Uani 0.719(19) 1 d G . P B 1
H20A H 1.0566 0.6558 0.7886 0.045 Uiso 0.719(19) 1 calc R U P B 1
C21 C 1.1804(5) 0.5709(4) 0.8708(9) 0.040(3) Uani 0.719(19) 1 d G . P B 1
H21A H 1.2527 0.5982 0.8703 0.048 Uiso 0.719(19) 1 calc R U P B 1
C22 C 1.1911(7) 0.4966(5) 0.9201(6) 0.040(3) Uani 0.719(19) 1 d G . P B 1
H22A H 1.2707 0.4733 0.9533 0.048 Uiso 0.719(19) 1 calc R U P B 1
C23 C 1.0853(9) 0.4565(6) 0.9209(7) 0.040(3) Uani 0.719(19) 1 d G . P B 1
H23A H 1.0926 0.4058 0.9546 0.048 Uiso 0.719(19) 1 calc R U P B 1
C24 C 0.9688(7) 0.4907(6) 0.8723(7) 0.029(3) Uani 0.719(19) 1 d G . P B 1
H24A H 0.8965 0.4633 0.8728 0.035 Uiso 0.719(19) 1 calc R U P B 1
C19A C 0.9407(13) 0.5558(11) 0.8312(12) 0.022(6) Uani 0.281(19) 1 d G U P B 2
C20A C 1.0491(16) 0.6000(8) 0.8770(17) 0.023(5) Uani 0.281(19) 1 d G U P B 2
H20B H 1.0475 0.6576 0.8727 0.027 Uiso 0.281(19) 1 calc R U P B 2
C21A C 1.1597(14) 0.5600(9) 0.9292(16) 0.028(6) Uani 0.281(19) 1 d G U P B 2
H21B H 1.2338 0.5902 0.9605 0.033 Uiso 0.281(19) 1 calc R U P B 2
C22A C 1.1620(17) 0.4758(10) 0.9355(13) 0.029(6) Uani 0.281(19) 1 d G U P B 2
H22B H 1.2376 0.4484 0.9712 0.035 Uiso 0.281(19) 1 calc R U P B 2
C23A C 1.054(2) 0.4316(8) 0.8897(18) 0.034(7) Uani 0.281(19) 1 d G U P B 2
H23B H 1.0551 0.3740 0.8940 0.040 Uiso 0.281(19) 1 calc R U P B 2
C24A C 0.9429(16) 0.4716(11) 0.8375(17) 0.024(6) Uani 0.281(19) 1 d G U P B 2
H24B H 0.8689 0.4414 0.8062 0.029 Uiso 0.281(19) 1 calc R U P B 2
C25 C 0.6871(5) 0.5673(3) 0.7919(4) 0.0258(13) Uani 1 1 d . . . . .
C26 C 0.6479(6) 0.4868(4) 0.7744(4) 0.0345(15) Uani 1 1 d . . . . .
H26A H 0.6842 0.4515 0.7395 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5564(6) 0.4581(4) 0.8077(5) 0.0451(19) Uani 1 1 d . . . . .
H27A H 0.5318 0.4028 0.7965 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5001(6) 0.5078(4) 0.8567(5) 0.0402(17) Uani 1 1 d . . . . .
H28A H 0.4368 0.4874 0.8787 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5367(5) 0.5873(4) 0.8734(5) 0.0361(15) Uani 1 1 d . . . . .
H29A H 0.4981 0.6223 0.9068 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6302(5) 0.6171(4) 0.8417(4) 0.0294(14) Uani 1 1 d . . . . .
H30A H 0.6552 0.6722 0.8545 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7721(5) 0.5609(3) 0.6252(4) 0.0242(12) Uani 1 1 d . . . . .
C32 C 0.8631(6) 0.5282(4) 0.5946(4) 0.0354(15) Uani 1 1 d . . . . .
H32A H 0.9465 0.5270 0.6410 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8355(7) 0.4964(4) 0.4963(5) 0.0484(18) Uani 1 1 d . . . . .
H33A H 0.8987 0.4730 0.4765 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7137(6) 0.5002(4) 0.4290(5) 0.0413(17) Uani 1 1 d . . . . .
H34A H 0.6932 0.4787 0.3624 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6223(6) 0.5345(4) 0.4571(4) 0.0326(14) Uani 1 1 d . . . . .
H35A H 0.5397 0.5382 0.4097 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6514(5) 0.5637(3) 0.5550(4) 0.0254(13) Uani 1 1 d . . . . .
H36A H 0.5874 0.5861 0.5747 0.030 Uiso 1 1 calc R U . . .
B1 B 0.4393(8) 0.7500 0.3610(7) 0.027(2) Uani 1 2 d S T P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 Pd1 P1 89.03(4) . .
C2 Pd1 P1 89.03(4) . 4_575
P1 Pd1 P1 178.03(8) . 4_575
C2 Pd1 Cl1 178.2(8) . .
P1 Pd1 Cl1 90.98(4) . .
P1 Pd1 Cl1 90.98(4) 4_575 .
C2 Pd1 I1 179.4(13) . .
P1 Pd1 I1 90.98(4) . .
P1 Pd1 I1 90.98(4) 4_575 .
Cl1 Pd1 I1 1(2) . .
C19A P1 C25 100.8(7) . .
C19A P1 C31 104.3(6) . .
C25 P1 C31 103.1(3) . .
C25 P1 C19 110.3(3) . .
C31 P1 C19 102.0(3) . .
C19A P1 Pd1 118.4(6) . .
C25 P1 Pd1 111.71(19) . .
C31 P1 Pd1 116.46(18) . .
C19 P1 Pd1 112.5(2) . .
C1 N1 C4 107.8(6) . .
C1 N1 B1 127.0(7) . .
C4 N1 B1 125.2(6) . .
C9 N2 C6 108.1(7) . .
C9 N2 B1 127.4(7) . .
C6 N2 B1 124.6(6) . .
N1 C1 C2 110.9(7) . .
N1 C1 C10 122.8(7) . .
C2 C1 C10 126.3(7) . .
C3 C2 C1 105.9(7) . .
C3 C2 Pd1 127.4(5) . .
C1 C2 Pd1 126.7(6) . .
C2 C3 C4 107.5(7) . .
C2 C3 C11 123.1(7) . .
C4 C3 C11 129.4(7) . .
C5 C4 N1 120.1(6) . .
C5 C4 C3 132.0(7) . .
N1 C4 C3 107.9(6) . .
C4 C5 C6 121.6(7) . .
C4 C5 C15 118.2(6) . .
C6 C5 C15 120.1(7) . .
C7 C6 N2 109.4(7) . .
C7 C6 C5 130.8(7) . .
N2 C6 C5 119.8(7) . .
C6 C7 C8 106.1(7) . .
C6 C7 C12 128.5(7) . .
C8 C7 C12 125.4(7) . .
C9 C8 C7 107.5(7) . .
C9 C8 C13 122.8(8) . .
C7 C8 C13 129.7(8) . .
N2 C9 C8 109.0(7) . .
N2 C9 C14 121.6(8) . .
C8 C9 C14 129.4(8) . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 C8 127.2(9) . .
O1 C13 H13A 116.4 . .
C8 C13 H13A 116.4 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17A 120.0 . .
C16 C15 C5 117.2(12) . .
C17A C15 C5 122.5(12) . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C16A 120.0 . .
C17A C16A C18 120.0 . .
C16A C17A C15 120.0 . .
C20 C19 C24 120.0 . .
C20 C19 P1 118.2(4) . .
C24 C19 P1 121.6(4) . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
C20A C19A C24A 120.0 . .
C20A C19A P1 118.2(10) . .
C24A C19A P1 121.2(10) . .
C19A C20A C21A 120.0 . .
C19A C20A H20B 120.0 . .
C21A C20A H20B 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A H21B 120.0 . .
C20A C21A H21B 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A H22B 120.0 . .
C23A C22A H22B 120.0 . .
C22A C23A C24A 120.0 . .
C22A C23A H23B 120.0 . .
C24A C23A H23B 120.0 . .
C23A C24A C19A 120.0 . .
C23A C24A H24B 120.0 . .
C19A C24A H24B 120.0 . .
C30 C25 C26 118.0(6) . .
C30 C25 P1 119.7(4) . .
C26 C25 P1 122.3(5) . .
C27 C26 C25 120.3(6) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C28 C27 C26 121.4(6) . .
C28 C27 H27A 119.3 . .
C26 C27 H27A 119.3 . .
C29 C28 C27 119.0(6) . .
C29 C28 H28A 120.5 . .
C27 C28 H28A 120.5 . .
C28 C29 C30 120.5(6) . .
C28 C29 H29A 119.8 . .
C30 C29 H29A 119.8 . .
C25 C30 C29 120.9(6) . .
C25 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
C32 C31 C36 118.0(5) . .
C32 C31 P1 122.7(4) . .
C36 C31 P1 119.0(4) . .
C31 C32 C33 121.6(6) . .
C31 C32 H32A 119.2 . .
C33 C32 H32A 119.2 . .
C34 C33 C32 118.3(6) . .
C34 C33 H33A 120.8 . .
C32 C33 H33A 120.8 . .
C35 C34 C33 121.0(6) . .
C35 C34 H34A 119.5 . .
C33 C34 H34A 119.5 . .
C34 C35 C36 119.6(6) . .
C34 C35 H35A 120.2 . .
C36 C35 H35A 120.2 . .
C35 C36 C31 121.5(6) . .
C35 C36 H36A 119.3 . .
C31 C36 H36A 119.3 . .
F1 B1 F1 107.5(7) . 4_575
F1 B1 N2 109.7(5) . .
F1 B1 N2 109.7(5) 4_575 .
F1 B1 N1 110.5(5) . .
F1 B1 N1 110.5(5) 4_575 .
N2 B1 N1 108.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C2 1.997(8) .
Pd1 P1 2.3290(12) .
Pd1 P1 2.3290(12) 4_575
Pd1 Cl1 2.385(19) .
Pd1 I1 2.60(3) .
P1 C19A 1.794(13) .
P1 C25 1.813(6) .
P1 C31 1.827(5) .
P1 C19 1.835(5) .
F1 B1 1.411(6) .
O1 C13 1.211(11) .
N1 C1 1.325(9) .
N1 C4 1.402(9) .
N1 B1 1.542(11) .
N2 C9 1.361(10) .
N2 C6 1.402(10) .
N2 B1 1.537(12) .
C1 C2 1.436(10) .
C1 C10 1.506(11) .
C2 C3 1.381(11) .
C3 C4 1.429(10) .
C3 C11 1.489(11) .
C4 C5 1.393(10) .
C5 C6 1.436(10) .
C5 C15 1.502(9) .
C6 C7 1.397(11) .
C7 C8 1.425(11) .
C7 C12 1.500(11) .
C8 C9 1.412(12) .
C8 C13 1.430(11) .
C9 C14 1.482(12) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.3900 .
C15 C17A 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C16A 1.3900 .
C16A C17A 1.3900 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C19A C20A 1.3900 .
C19A C24A 1.3900 .
C20A C21A 1.3900 .
C20A H20B 0.9500 .
C21A C22A 1.3900 .
C21A H21B 0.9500 .
C22A C23A 1.3900 .
C22A H22B 0.9500 .
C23A C24A 1.3900 .
C23A H23B 0.9500 .
C24A H24B 0.9500 .
C25 C30 1.388(8) .
C25 C26 1.394(8) .
C26 C27 1.382(9) .
C26 H26A 0.9500 .
C27 C28 1.374(9) .
C27 H27A 0.9500 .
C28 C29 1.370(9) .
C28 H28A 0.9500 .
C29 C30 1.394(8) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.379(8) .
C31 C36 1.390(7) .
C32 C33 1.406(8) .
C32 H32A 0.9500 .
C33 C34 1.387(9) .
C33 H33A 0.9500 .
C34 C35 1.372(9) .
C34 H34A 0.9500 .
C35 C36 1.384(8) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
B1 F1 1.411(6) 4_575
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_4
C4 N1 C1 C2 0.000(2) .
B1 N1 C1 C2 180.000(2) .
C4 N1 C1 C10 180.000(2) .
B1 N1 C1 C10 0.000(3) .
N1 C1 C2 C3 0.000(2) .
C10 C1 C2 C3 180.000(2) .
N1 C1 C2 Pd1 180.000(1) .
C10 C1 C2 Pd1 0.000(3) .
C1 C2 C3 C4 0.000(2) .
Pd1 C2 C3 C4 180.000(2) .
C1 C2 C3 C11 180.000(2) .
Pd1 C2 C3 C11 0.000(3) .
C1 N1 C4 C5 180.000(2) .
B1 N1 C4 C5 0.000(2) .
C1 N1 C4 C3 0.000(2) .
B1 N1 C4 C3 180.000(2) .
C2 C3 C4 C5 180.000(3) .
C11 C3 C4 C5 0.000(3) .
C2 C3 C4 N1 0.000(2) .
C11 C3 C4 N1 180.000(2) .
N1 C4 C5 C6 0.000(2) .
C3 C4 C5 C6 180.000(2) .
N1 C4 C5 C15 177.6(9) .
C3 C4 C5 C15 -2.4(9) .
C9 N2 C6 C7 0.000(1) .
B1 N2 C6 C7 180.000(1) .
C9 N2 C6 C5 180.000(1) .
B1 N2 C6 C5 0.000(1) .
C4 C5 C6 C7 180.000(2) .
C15 C5 C6 C7 2.5(9) .
C4 C5 C6 N2 0.000(2) .
C15 C5 C6 N2 -177.5(9) .
N2 C6 C7 C8 0.000(1) .
C5 C6 C7 C8 180.000(1) .
N2 C6 C7 C12 180.000(1) .
C5 C6 C7 C12 0.000(1) .
C6 C7 C8 C9 0.000(1) .
C12 C7 C8 C9 180.000(1) .
C6 C7 C8 C13 180.000(1) .
C12 C7 C8 C13 0.000(2) .
C6 N2 C9 C8 0.000(1) .
B1 N2 C9 C8 180.000(1) .
C6 N2 C9 C14 180.000(1) .
B1 N2 C9 C14 0.000(1) .
C7 C8 C9 N2 0.000(1) .
C13 C8 C9 N2 180.000(1) .
C7 C8 C9 C14 180.000(1) .
C13 C8 C9 C14 0.000(1) .
C9 C8 C13 O1 180.000(1) .
C7 C8 C13 O1 0.000(1) .
C4 C5 C15 C16 -93.3(9) .
C6 C5 C15 C16 84.3(8) .
C4 C5 C15 C17A 80.3(10) .
C6 C5 C15 C17A -102.1(7) .
C17A C15 C16 C17 0.0 .
C5 C15 C16 C17 173.8(6) .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C16A 0.0 .
C17 C18 C16A C17A 0.0 .
C18 C16A C17A C15 0.0 .
C16 C15 C17A C16A 0.0 .
C5 C15 C17A C16A -173.4(7) .
C25 P1 C19 C20 -161.9(5) .
C31 P1 C19 C20 89.2(5) .
Pd1 P1 C19 C20 -36.4(5) .
C25 P1 C19 C24 23.0(6) .
C31 P1 C19 C24 -85.9(6) .
Pd1 P1 C19 C24 148.5(5) .
C24 C19 C20 C21 0.0 .
P1 C19 C20 C21 -175.2(5) .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C19 0.0 .
C20 C19 C24 C23 0.0 .
P1 C19 C24 C23 175.0(5) .
C25 P1 C19A C20A -135.2(11) .
C31 P1 C19A C20A 118.2(11) .
Pd1 P1 C19A C20A -13.1(13) .
C25 P1 C19A C24A 54.0(12) .
C31 P1 C19A C24A -52.6(13) .
Pd1 P1 C19A C24A 176.0(10) .
C24A C19A C20A C21A 0.0 .
P1 C19A C20A C21A -170.9(13) .
C19A C20A C21A C22A 0.0 .
C20A C21A C22A C23A 0.0 .
C21A C22A C23A C24A 0.0 .
C22A C23A C24A C19A 0.0 .
C20A C19A C24A C23A 0.0 .
P1 C19A C24A C23A 170.6(14) .
C19A P1 C25 C30 112.4(7) .
C31 P1 C25 C30 -140.0(4) .
C19 P1 C25 C30 111.8(5) .
Pd1 P1 C25 C30 -14.2(5) .
C19A P1 C25 C26 -69.1(7) .
C31 P1 C25 C26 38.5(5) .
C19 P1 C25 C26 -69.7(5) .
Pd1 P1 C25 C26 164.3(4) .
C30 C25 C26 C27 -1.0(8) .
P1 C25 C26 C27 -179.6(4) .
C25 C26 C27 C28 1.3(9) .
C26 C27 C28 C29 -0.6(9) .
C27 C28 C29 C30 -0.4(9) .
C26 C25 C30 C29 0.0(8) .
P1 C25 C30 C29 178.6(4) .
C28 C29 C30 C25 0.7(9) .
C19A P1 C31 C32 -30.5(8) .
C25 P1 C31 C32 -135.4(5) .
C19 P1 C31 C32 -21.0(6) .
Pd1 P1 C31 C32 101.9(5) .
C19A P1 C31 C36 155.2(7) .
C25 P1 C31 C36 50.3(5) .
C19 P1 C31 C36 164.7(5) .
Pd1 P1 C31 C36 -72.3(5) .
C36 C31 C32 C33 -1.6(9) .
P1 C31 C32 C33 -175.9(5) .
C31 C32 C33 C34 1.3(10) .
C32 C33 C34 C35 0.4(10) .
C33 C34 C35 C36 -1.9(10) .
C34 C35 C36 C31 1.6(9) .
C32 C31 C36 C35 0.1(8) .
P1 C31 C36 C35 174.6(4) .
C9 N2 B1 F1 59.0(5) .
C6 N2 B1 F1 -121.0(5) .
C9 N2 B1 F1 -59.0(5) 4_575
C6 N2 B1 F1 121.0(5) 4_575
C9 N2 B1 N1 180.000(1) .
C6 N2 B1 N1 0.000(1) .
C1 N1 B1 F1 -59.4(5) .
C4 N1 B1 F1 120.6(5) .
C1 N1 B1 F1 59.4(5) 4_575
C4 N1 B1 F1 -120.6(5) 4_575
C1 N1 B1 N2 180.000(2) .
C4 N1 B1 N2 0.000(2) .
