#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:31:12 +0100 (lun 21 de mar de 2016) $
#$Revision: 178482 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/03/4030370.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_4030370
loop_
_publ_author_name
'Akhigbe, Joshua'
'Luciano, Michael'
'Zeller, Matthias'
'Brückner, Christian'
_publ_section_title
;
 Mono- and Bisquinoline-Annulated Porphyrins from Porphyrin β,β'-Dione
 Oximes.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              499
_journal_paper_doi               10.1021/jo502511j
_journal_volume                  80
_journal_year                    2014
_chemical_formula_moiety         'C44 H24 N6 Pd, 0.3(C6 H14), 0.34(C H2 Cl2)'
_chemical_formula_sum            'C46.13 H28.86 Cl0.68 N6 Pd'
_chemical_formula_weight         797.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.9060(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6776(5)
_cell_length_b                   7.0794(2)
_cell_length_c                   32.3824(11)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9367
_cell_measurement_theta_min      3.0124
_cell_volume                     3362.95(19)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15657
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         2.730
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    5.307
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       rod
_exptl_crystal_F_000             1620.5
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         5917
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0333
_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)+(0.0266P)²+7.0357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5604
_reflns_number_total             5917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo502511j_si_002.cif
_cod_data_source_block           Prosp14mz008_0m
_cod_depositor_comments
'Adding full bibliography for 4030367--4030370.cif.'
_cod_database_code               4030370
#BEGIN Tags that were not found in dictionaries:
_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   0.466
_shelx_estimated_absorpt_t_max   0.777
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0983(2) 0.6152(4) 0.24905(8) 0.0220(6) Uani 1 1 d . . . . .
C2 C -0.1936(2) 0.5735(4) 0.24380(9) 0.0254(6) Uani 1 1 d . . . . .
H2 H -0.2257 0.5525 0.2182 0.031 Uiso 1 1 calc R U . . .
C3 C -0.2297(2) 0.5695(5) 0.28161(9) 0.0263(6) Uani 1 1 d . . . . .
H3 H -0.2919 0.5486 0.2875 0.032 Uiso 1 1 calc R U . . .
C4 C -0.15669(19) 0.6025(4) 0.31122(9) 0.0226(6) Uani 1 1 d . . . . .
C5 C -0.16576(19) 0.6095(4) 0.35352(9) 0.0241(6) Uani 1 1 d . . . . .
C6 C -0.0949(2) 0.6359(4) 0.38297(9) 0.0243(6) Uani 1 1 d . . . . .
C7 C -0.1046(2) 0.6316(5) 0.42688(9) 0.0278(7) Uani 1 1 d . . . . .
H7 H -0.1594 0.6099 0.4410 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0211(2) 0.6643(5) 0.44455(9) 0.0266(6) Uani 1 1 d . . . . .
H8 H -0.0065 0.6696 0.4733 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0411(2) 0.6895(4) 0.41184(9) 0.0235(6) Uani 1 1 d . . . . .
C10 C 0.1345(2) 0.7267(4) 0.41718(9) 0.0232(6) Uani 1 1 d . . . . .
C11 C 0.19624(19) 0.7274(4) 0.38550(8) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.2917(2) 0.7635(5) 0.39026(9) 0.0278(7) Uani 1 1 d . . . . .
H12 H 0.3227 0.8093 0.4145 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3298(2) 0.7206(5) 0.35405(9) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.3926 0.7311 0.3481 0.032 Uiso 1 1 calc R U . . .
C14 C 0.25867(19) 0.6564(4) 0.32632(9) 0.0232(6) Uani 1 1 d . . . . .
C15 C 0.26836(19) 0.5906(4) 0.28496(9) 0.0224(6) Uani 1 1 d . . . . .
C16 C 0.19501(19) 0.5887(4) 0.25687(9) 0.0220(6) Uani 1 1 d . . . . .
C17 C 0.2103(2) 0.5732(4) 0.21332(9) 0.0244(6) Uani 1 1 d . . . . .
C18 C 0.1218(2) 0.6042(4) 0.19309(9) 0.0244(6) Uani 1 1 d . . . . .
C19 C 0.05859(19) 0.6252(4) 0.22585(8) 0.0211(6) Uani 1 1 d . . . . .
C20 C -0.0338(2) 0.6364(4) 0.21731(8) 0.0222(6) Uani 1 1 d . . . . .
C21 C -0.2606(2) 0.5972(5) 0.36952(9) 0.0293(7) Uani 1 1 d . . . . .
C22 C -0.3096(2) 0.4306(6) 0.36784(9) 0.0353(8) Uani 1 1 d . . . . .
H22 H -0.2837 0.3195 0.3567 0.042 Uiso 1 1 calc R U . . .
C23 C -0.3981(2) 0.4277(7) 0.38279(10) 0.0493(11) Uani 1 1 d . . . . .
H23 H -0.4327 0.3143 0.3816 0.059 Uiso 1 1 calc R U . . .
C24 C -0.4351(2) 0.5899(8) 0.39921(11) 0.0560(13) Uani 1 1 d . . . . .
H24 H -0.4951 0.5869 0.4094 0.067 Uiso 1 1 calc R U . . .
C25 C -0.3861(3) 0.7553(7) 0.40092(12) 0.0531(11) Uani 1 1 d . . . . .
H25 H -0.4119 0.8657 0.4124 0.064 Uiso 1 1 calc R U . . .
C26 C -0.2991(2) 0.7605(6) 0.38595(10) 0.0404(8) Uani 1 1 d . . . . .
H26 H -0.2653 0.8750 0.3868 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1713(2) 0.7551(4) 0.46045(9) 0.0254(6) Uani 1 1 d . . . . .
C28 C 0.2379(2) 0.6338(5) 0.47702(9) 0.0293(7) Uani 1 1 d . . . . .
H28 H 0.2603 0.5338 0.4606 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2720(2) 0.6576(5) 0.51727(10) 0.0349(8) Uani 1 1 d . . . . .
H29 H 0.3169 0.5734 0.5283 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2405(2) 0.8035(5) 0.54122(10) 0.0363(8) Uani 1 1 d . . . . .
H30 H 0.2645 0.8212 0.5686 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1741(2) 0.9234(5) 0.52531(10) 0.0366(8) Uani 1 1 d . . . . .
H31 H 0.1526 1.0239 0.5418 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1386(2) 0.8982(5) 0.48534(9) 0.0312(7) Uani 1 1 d . . . . .
H32 H 0.0916 0.9793 0.4750 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3545(2) 0.5319(4) 0.26809(9) 0.0254(6) Uani 1 1 d . . . . .
C34 C 0.4318(2) 0.4802(4) 0.29259(10) 0.0279(7) Uani 1 1 d . . . . .
H34 H 0.4272 0.4740 0.3217 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5138(2) 0.4387(5) 0.27529(10) 0.0322(7) Uani 1 1 d . . . . .
H35 H 0.5650 0.4065 0.2926 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5225(2) 0.4434(5) 0.23231(10) 0.0334(7) Uani 1 1 d . . . . .
H36 H 0.5800 0.4224 0.2206 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4470(2) 0.4788(5) 0.20734(10) 0.0317(7) Uani 1 1 d . . . . .
H37 H 0.4521 0.4760 0.1782 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3621(2) 0.5191(4) 0.22430(9) 0.0257(6) Uani 1 1 d . . . . .
C39 C -0.0584(2) 0.6653(4) 0.17354(9) 0.0241(6) Uani 1 1 d . . . . .
C40 C 0.0112(2) 0.6521(4) 0.14371(9) 0.0262(6) Uani 1 1 d . . . . .
C41 C -0.0102(2) 0.6885(5) 0.10168(9) 0.0307(7) Uani 1 1 d . . . . .
H41 H 0.0360 0.6773 0.0820 0.037 Uiso 1 1 calc R U . . .
C42 C -0.0965(2) 0.7396(5) 0.08870(9) 0.0328(7) Uani 1 1 d . . . . .
H42 H -0.1102 0.7629 0.0603 0.039 Uiso 1 1 calc R U . . .
C43 C -0.1642(2) 0.7572(5) 0.11782(9) 0.0314(7) Uani 1 1 d . . . . .
H43 H -0.2240 0.7942 0.1091 0.038 Uiso 1 1 calc R U . . .
C44 C -0.1455(2) 0.7215(4) 0.15897(9) 0.0275(6) Uani 1 1 d . . . . .
H44 H -0.1928 0.7353 0.1781 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6405(7) 0.6738(13) 0.0510(3) 0.056(2) Uani 0.597(8) 1 d . U P A 1
H45A H 0.6750 0.6071 0.0300 0.083 Uiso 0.597(8) 1 calc DR U P A 1
H45B H 0.6375 0.5954 0.0758 0.083 Uiso 0.597(8) 1 calc DR U P A 1
H45C H 0.6709 0.7935 0.0579 0.083 Uiso 0.597(8) 1 calc DR U P A 1
C46 C 0.5417(5) 0.7144(12) 0.0336(3) 0.058(2) Uani 0.597(8) 1 d . U P A 1
H46A H 0.5387 0.8163 0.0126 0.070 Uiso 0.597(8) 1 calc R U P A 1
H46B H 0.4971 0.7370 0.0553 0.070 Uiso 0.597(8) 1 calc R U P A 1
C47 C 0.5359(5) 0.5079(12) 0.0143(2) 0.0491(19) Uani 0.597(8) 1 d . U P A 1
H47A H 0.5937 0.4786 0.0007 0.059 Uiso 0.597(8) 1 calc R U P A 1
H47B H 0.5280 0.4147 0.0367 0.059 Uiso 0.597(8) 1 calc R U P A 1
C48 C 0.6020(16) 0.647(4) 0.0109(6) 0.088(6) Uani 0.245(4) 1 d D U P B 2
H48A H 0.5962 0.5078 0.0085 0.105 Uiso 0.245(4) 1 calc R U P B 2
H48B H 0.6551 0.6905 -0.0046 0.105 Uiso 0.245(4) 1 calc R U P B 2
Cl1 Cl 0.4933(3) 0.7730(8) -0.00598(13) 0.0648(18) Uani 0.245(4) 1 d D U P B 2
Cl2 Cl 0.6076(6) 0.7267(16) 0.0659(3) 0.085(2) Uani 0.245(4) 1 d D U P B 2
C49 C 0.550(5) 0.538(8) 0.0285(8) 0.088(6) Uani 0.093(4) 1 d D U P C 3
H49A H 0.5762 0.4094 0.0261 0.105 Uiso 0.093(4) 1 calc R U P C 3
H49B H 0.4834 0.5336 0.0233 0.105 Uiso 0.093(4) 1 calc R U P C 3
Cl3 Cl 0.6076(15) 0.714(3) -0.0059(6) 0.106(7) Uani 0.093(4) 1 d D U P C 3
Cl4 Cl 0.5827(15) 0.654(3) 0.0797(7) 0.104(6) Uani 0.093(4) 1 d D U P C 3
N1 N -0.07584(16) 0.6254(3) 0.29042(7) 0.0214(5) Uani 1 1 d . . . . .
N2 N -0.00513(16) 0.6675(3) 0.37454(7) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.17726(16) 0.6719(3) 0.34502(7) 0.0214(5) Uani 1 1 d . . . . .
N4 N 0.10438(16) 0.6196(3) 0.26360(7) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.28950(17) 0.5472(4) 0.19675(7) 0.0271(5) Uani 1 1 d . . . . .
N6 N 0.10139(17) 0.6123(4) 0.15350(7) 0.0262(5) Uani 1 1 d . . . . .
Pd1 Pd 0.04974(2) 0.64794(3) 0.31843(2) 0.01914(8) Uani 1 1 d . . . . .
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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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
N1 C1 C20 123.6(3) .
N1 C1 C2 109.2(2) .
C20 C1 C2 127.1(3) .
C3 C2 C1 107.9(3) .
C3 C2 H2 126.1 .
C1 C2 H2 126.1 .
C2 C3 C4 107.2(3) .
C2 C3 H3 126.4 .
C4 C3 H3 126.4 .
C5 C4 N1 125.9(3) .
C5 C4 C3 125.1(3) .
N1 C4 C3 109.0(2) .
C4 C5 C6 125.9(3) .
C4 C5 C21 117.4(3) .
C6 C5 C21 116.6(3) .
N2 C6 C5 125.6(3) .
N2 C6 C7 109.1(3) .
C5 C6 C7 125.2(3) .
C8 C7 C6 107.3(3) .
C8 C7 H7 126.4 .
C6 C7 H7 126.4 .
C7 C8 C9 107.4(3) .
C7 C8 H8 126.3 .
C9 C8 H8 126.3 .
N2 C9 C10 125.6(3) .
N2 C9 C8 109.1(2) .
C10 C9 C8 125.3(3) .
C11 C10 C9 124.6(3) .
C11 C10 C27 117.7(3) .
C9 C10 C27 117.5(2) .
N3 C11 C10 125.5(3) .
N3 C11 C12 108.6(2) .
C10 C11 C12 125.6(3) .
C13 C12 C11 107.4(3) .
C13 C12 H12 126.3 .
C11 C12 H12 126.3 .
C12 C13 C14 107.6(3) .
C12 C13 H13 126.2 .
C14 C13 H13 126.2 .
N3 C14 C13 109.2(3) .
N3 C14 C15 124.0(3) .
C13 C14 C15 126.8(3) .
C16 C15 C14 121.2(3) .
C16 C15 C33 114.6(3) .
C14 C15 C33 124.0(3) .
N4 C16 C15 129.0(3) .
N4 C16 C17 110.6(2) .
C15 C16 C17 120.0(3) .
N5 C17 C16 125.6(3) .
N5 C17 C18 129.0(3) .
C16 C17 C18 105.3(2) .
N6 C18 C19 125.9(3) .
N6 C18 C17 128.4(3) .
C19 C18 C17 105.8(2) .
N4 C19 C20 129.0(3) .
N4 C19 C18 110.1(2) .
C20 C19 C18 120.8(3) .
C19 C20 C1 121.4(3) .
C19 C20 C39 114.3(3) .
C1 C20 C39 124.3(3) .
C22 C21 C26 120.3(3) .
C22 C21 C5 121.5(3) .
C26 C21 C5 118.2(3) .
C21 C22 C23 119.1(4) .
C21 C22 H22 120.5 .
C23 C22 H22 120.5 .
C24 C23 C22 120.1(4) .
C24 C23 H23 120.0 .
C22 C23 H23 120.0 .
C25 C24 C23 120.7(3) .
C25 C24 H24 119.7 .
C23 C24 H24 119.7 .
C24 C25 C26 119.8(4) .
C24 C25 H25 120.1 .
C26 C25 H25 120.1 .
C25 C26 C21 120.0(4) .
C25 C26 H26 120.0 .
C21 C26 H26 120.0 .
C32 C27 C28 118.5(3) .
C32 C27 C10 121.2(3) .
C28 C27 C10 120.2(3) .
C29 C28 C27 120.8(3) .
C29 C28 H28 119.6 .
C27 C28 H28 119.6 .
C30 C29 C28 120.1(3) .
C30 C29 H29 120.0 .
C28 C29 H29 120.0 .
C31 C30 C29 119.7(3) .
C31 C30 H30 120.1 .
C29 C30 H30 120.1 .
C30 C31 C32 120.5(3) .
C30 C31 H31 119.8 .
C32 C31 H31 119.8 .
C27 C32 C31 120.4(3) .
C27 C32 H32 119.8 .
C31 C32 H32 119.8 .
C34 C33 C38 117.0(3) .
C34 C33 C15 123.8(3) .
C38 C33 C15 119.2(3) .
C35 C34 C33 121.6(3) .
C35 C34 H34 119.2 .
C33 C34 H34 119.2 .
C34 C35 C36 120.5(3) .
C34 C35 H35 119.7 .
C36 C35 H35 119.7 .
C37 C36 C35 119.4(3) .
C37 C36 H36 120.3 .
C35 C36 H36 120.3 .
C36 C37 C38 121.0(3) .
C36 C37 H37 119.5 .
C38 C37 H37 119.5 .
N5 C38 C37 116.8(3) .
N5 C38 C33 123.2(3) .
C37 C38 C33 120.0(3) .
C44 C39 C40 116.9(3) .
C44 C39 C20 123.8(3) .
C40 C39 C20 119.1(3) .
N6 C40 C41 116.1(3) .
N6 C40 C39 123.9(3) .
C41 C40 C39 119.9(3) .
C42 C41 C40 121.2(3) .
C42 C41 H41 119.4 .
C40 C41 H41 119.4 .
C41 C42 C43 119.2(3) .
C41 C42 H42 120.4 .
C43 C42 H42 120.4 .
C44 C43 C42 120.9(3) .
C44 C43 H43 119.5 .
C42 C43 H43 119.5 .
C43 C44 C39 121.8(3) .
C43 C44 H44 119.1 .
C39 C44 H44 119.1 .
C46 C45 H45A 109.5 .
C46 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C46 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C45 C46 C47 90.5(6) .
C45 C46 H46A 113.6 .
C47 C46 H46A 113.6 .
C45 C46 H46B 113.6 .
C47 C46 H46B 113.6 .
H46A C46 H46B 110.8 .
C47 C47 C46 111.4(10) 3_665
C47 C47 H47A 109.3 3_665
C46 C47 H47A 109.3 .
C47 C47 H47B 109.3 3_665
C46 C47 H47B 109.3 .
H47A C47 H47B 108.0 .
Cl2 C48 Cl1 98.1(12) .
Cl2 C48 H48A 112.1 .
Cl1 C48 H48A 112.1 .
Cl2 C48 H48B 112.1 .
Cl1 C48 H48B 112.1 .
H48A C48 H48B 109.8 .
Cl3 C49 Cl4 97.2(17) .
Cl3 C49 H49A 112.3 .
Cl4 C49 H49A 112.3 .
Cl3 C49 H49B 112.3 .
Cl4 C49 H49B 112.3 .
H49A C49 H49B 109.9 .
C1 N1 C4 106.6(2) .
C1 N1 Pd1 128.70(19) .
C4 N1 Pd1 124.57(19) .
C6 N2 C9 107.1(2) .
C6 N2 Pd1 125.63(19) .
C9 N2 Pd1 126.81(19) .
C14 N3 C11 106.9(2) .
C14 N3 Pd1 127.70(19) .
C11 N3 Pd1 125.06(18) .
C16 N4 C19 108.1(2) .
C16 N4 Pd1 125.54(19) .
C19 N4 Pd1 126.34(19) .
C17 N5 C38 115.6(2) .
C18 N6 C40 114.9(3) .
N4 Pd1 N2 178.08(10) .
N4 Pd1 N1 88.87(9) .
N2 Pd1 N1 91.38(9) .
N4 Pd1 N3 89.64(9) .
N2 Pd1 N3 90.13(9) .
N1 Pd1 N3 178.45(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.371(4) .
C1 C20 1.429(4) .
C1 C2 1.434(4) .
C2 C3 1.350(4) .
C2 H2 0.9500 .
C3 C4 1.433(4) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 N1 1.393(4) .
C5 C6 1.400(4) .
C5 C21 1.505(4) .
C6 N2 1.373(4) .
C6 C7 1.434(4) .
C7 C8 1.355(4) .
C7 H7 0.9500 .
C8 C9 1.433(4) .
C8 H8 0.9500 .
C9 N2 1.375(4) .
C9 C10 1.400(4) .
C10 C11 1.391(4) .
C10 C27 1.498(4) .
C11 N3 1.388(4) .
C11 C12 1.427(4) .
C12 C13 1.351(4) .
C12 H12 0.9500 .
C13 C14 1.429(4) .
C13 H13 0.9500 .
C14 N3 1.362(4) .
C14 C15 1.430(4) .
C15 C16 1.386(4) .
C15 C33 1.455(4) .
C16 N4 1.372(4) .
C16 C17 1.440(4) .
C17 N5 1.309(4) .
C17 C18 1.453(4) .
C18 N6 1.308(4) .
C18 C19 1.440(4) .
C19 N4 1.376(4) .
C19 C20 1.378(4) .
C20 C39 1.465(4) .
C21 C22 1.381(5) .
C21 C26 1.400(5) .
C22 C23 1.401(5) .
C22 H22 0.9500 .
C23 C24 1.384(7) .
C23 H23 0.9500 .
C24 C25 1.375(7) .
C24 H24 0.9500 .
C25 C26 1.381(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.390(4) .
C27 C28 1.395(4) .
C28 C29 1.390(4) .
C28 H28 0.9500 .
C29 C30 1.380(5) .
C29 H29 0.9500 .
C30 C31 1.379(5) .
C30 H30 0.9500 .
C31 C32 1.391(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.411(4) .
C33 C38 1.429(4) .
C34 C35 1.376(4) .
C34 H34 0.9500 .
C35 C36 1.402(5) .
C35 H35 0.9500 .
C36 C37 1.373(5) .
C36 H36 0.9500 .
C37 C38 1.407(4) .
C37 H37 0.9500 .
C38 N5 1.381(4) .
C39 C44 1.406(4) .
C39 C40 1.431(4) .
C40 N6 1.381(4) .
C40 C41 1.410(4) .
C41 C42 1.370(5) .
C41 H41 0.9500 .
C42 C43 1.398(5) .
C42 H42 0.9500 .
C43 C44 1.375(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.566(11) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.591(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C47 1.383(14) 3_665
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 Cl2 1.87(2) .
C48 Cl1 1.893(19) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 Cl3 1.89(2) .
C49 Cl4 1.90(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
N1 Pd1 2.033(2) .
N2 Pd1 2.017(2) .
N3 Pd1 2.041(2) .
N4 Pd1 1.983(2) .
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
N1 C1 C2 C3 3.5(3) .
C20 C1 C2 C3 -178.8(3) .
C1 C2 C3 C4 -1.9(4) .
C2 C3 C4 C5 179.9(3) .
C2 C3 C4 N1 -0.3(4) .
N1 C4 C5 C6 -1.8(5) .
C3 C4 C5 C6 177.9(3) .
N1 C4 C5 C21 175.0(3) .
C3 C4 C5 C21 -5.2(5) .
C4 C5 C6 N2 3.1(5) .
C21 C5 C6 N2 -173.8(3) .
C4 C5 C6 C7 -176.1(3) .
C21 C5 C6 C7 7.1(5) .
N2 C6 C7 C8 1.2(4) .
C5 C6 C7 C8 -179.6(3) .
C6 C7 C8 C9 0.1(4) .
C7 C8 C9 N2 -1.3(4) .
C7 C8 C9 C10 179.9(3) .
N2 C9 C10 C11 -7.1(5) .
C8 C9 C10 C11 171.5(3) .
N2 C9 C10 C27 177.2(3) .
C8 C9 C10 C27 -4.2(5) .
C9 C10 C11 N3 -7.4(5) .
C27 C10 C11 N3 168.3(3) .
C9 C10 C11 C12 -179.5(3) .
C27 C10 C11 C12 -3.8(5) .
N3 C11 C12 C13 -3.3(4) .
C10 C11 C12 C13 170.0(3) .
C11 C12 C13 C14 -0.2(4) .
C12 C13 C14 N3 3.7(4) .
C12 C13 C14 C15 -178.0(3) .
N3 C14 C15 C16 18.8(4) .
C13 C14 C15 C16 -159.3(3) .
N3 C14 C15 C33 -165.0(3) .
C13 C14 C15 C33 16.9(5) .
C14 C15 C16 N4 -9.8(5) .
C33 C15 C16 N4 173.7(3) .
C14 C15 C16 C17 162.7(3) .
C33 C15 C16 C17 -13.8(4) .
N4 C16 C17 N5 178.7(3) .
C15 C16 C17 N5 4.9(5) .
N4 C16 C17 C18 2.1(3) .
C15 C16 C17 C18 -171.6(3) .
N5 C17 C18 N6 0.3(5) .
C16 C17 C18 N6 176.7(3) .
N5 C17 C18 C19 -179.6(3) .
C16 C17 C18 C19 -3.3(3) .
N6 C18 C19 N4 -176.5(3) .
C17 C18 C19 N4 3.4(3) .
N6 C18 C19 C20 7.1(5) .
C17 C18 C19 C20 -172.9(3) .
N4 C19 C20 C1 -9.7(5) .
C18 C19 C20 C1 165.9(3) .
N4 C19 C20 C39 172.2(3) .
C18 C19 C20 C39 -12.2(4) .
N1 C1 C20 C19 15.3(4) .
C2 C1 C20 C19 -162.0(3) .
N1 C1 C20 C39 -166.7(3) .
C2 C1 C20 C39 15.9(5) .
C4 C5 C21 C22 71.3(4) .
C6 C5 C21 C22 -111.6(3) .
C4 C5 C21 C26 -108.1(3) .
C6 C5 C21 C26 69.1(4) .
C26 C21 C22 C23 0.0(5) .
C5 C21 C22 C23 -179.3(3) .
C21 C22 C23 C24 -0.5(5) .
C22 C23 C24 C25 0.3(5) .
C23 C24 C25 C26 0.3(6) .
C24 C25 C26 C21 -0.7(5) .
C22 C21 C26 C25 0.6(5) .
C5 C21 C26 C25 179.9(3) .
C11 C10 C27 C32 124.6(3) .
C9 C10 C27 C32 -59.3(4) .
C11 C10 C27 C28 -57.2(4) .
C9 C10 C27 C28 118.8(3) .
C32 C27 C28 C29 -1.1(5) .
C10 C27 C28 C29 -179.4(3) .
C27 C28 C29 C30 -0.6(5) .
C28 C29 C30 C31 1.1(5) .
C29 C30 C31 C32 0.1(5) .
C28 C27 C32 C31 2.4(5) .
C10 C27 C32 C31 -179.4(3) .
C30 C31 C32 C27 -1.9(5) .
C16 C15 C33 C34 -164.3(3) .
C14 C15 C33 C34 19.3(5) .
C16 C15 C33 C38 13.7(4) .
C14 C15 C33 C38 -162.7(3) .
C38 C33 C34 C35 6.7(5) .
C15 C33 C34 C35 -175.3(3) .
C33 C34 C35 C36 -1.1(5) .
C34 C35 C36 C37 -3.9(5) .
C35 C36 C37 C38 3.0(5) .
C36 C37 C38 N5 -178.1(3) .
C36 C37 C38 C33 2.7(5) .
C34 C33 C38 N5 173.5(3) .
C15 C33 C38 N5 -4.7(5) .
C34 C33 C38 C37 -7.4(4) .
C15 C33 C38 C37 174.4(3) .
C19 C20 C39 C44 -165.6(3) .
C1 C20 C39 C44 16.3(5) .
C19 C20 C39 C40 8.8(4) .
C1 C20 C39 C40 -169.3(3) .
C44 C39 C40 N6 175.1(3) .
C20 C39 C40 N6 0.4(4) .
C44 C39 C40 C41 -2.2(4) .
C20 C39 C40 C41 -176.9(3) .
N6 C40 C41 C42 -176.4(3) .
C39 C40 C41 C42 1.1(5) .
C40 C41 C42 C43 0.4(5) .
C41 C42 C43 C44 -0.8(5) .
C42 C43 C44 C39 -0.3(5) .
C40 C39 C44 C43 1.8(4) .
C20 C39 C44 C43 176.3(3) .
C45 C46 C47 C47 -165.0(8) 3_665
C20 C1 N1 C4 178.6(3) .
C2 C1 N1 C4 -3.6(3) .
C20 C1 N1 Pd1 -6.0(4) .
C2 C1 N1 Pd1 171.8(2) .
C5 C4 N1 C1 -177.7(3) .
C3 C4 N1 C1 2.5(3) .
C5 C4 N1 Pd1 6.6(4) .
C3 C4 N1 Pd1 -173.2(2) .
C5 C6 N2 C9 178.7(3) .
C7 C6 N2 C9 -2.0(3) .
C5 C6 N2 Pd1 -9.1(4) .
C7 C6 N2 Pd1 170.2(2) .
C10 C9 N2 C6 -179.2(3) .
C8 C9 N2 C6 2.1(3) .
C10 C9 N2 Pd1 8.7(4) .
C8 C9 N2 Pd1 -170.0(2) .
C13 C14 N3 C11 -5.7(3) .
C15 C14 N3 C11 175.9(3) .
C13 C14 N3 Pd1 168.2(2) .
C15 C14 N3 Pd1 -10.2(4) .
C10 C11 N3 C14 -167.7(3) .
C12 C11 N3 C14 5.5(3) .
C10 C11 N3 Pd1 18.2(4) .
C12 C11 N3 Pd1 -168.6(2) .
C15 C16 N4 C19 173.0(3) .
C17 C16 N4 C19 0.0(3) .
C15 C16 N4 Pd1 -7.6(4) .
C17 C16 N4 Pd1 179.36(19) .
C20 C19 N4 C16 173.8(3) .
C18 C19 N4 C16 -2.2(3) .
C20 C19 N4 Pd1 -5.6(4) .
C18 C19 N4 Pd1 178.46(19) .
C16 C17 N5 C38 5.0(4) .
C18 C17 N5 C38 -179.3(3) .
C37 C38 N5 C17 176.1(3) .
C33 C38 N5 C17 -4.8(4) .
C19 C18 N6 C40 2.7(4) .
C17 C18 N6 C40 -177.3(3) .
C41 C40 N6 C18 171.2(3) .
C39 C40 N6 C18 -6.2(4) .
