#------------------------------------------------------------------------------
#$Date: 2024-08-29 04:10:39 +0300 (Thu, 29 Aug 2024) $
#$Revision: 294268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249242.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_7249242
loop_
_publ_author_name
'Joshi, Om Prakash'
'Thirumoorthi, Ramalingam'
'Pardasani, Ram T.'
'Ray, Sriparna'
'Dash, Chandrakanta'
_publ_section_title
;
 Palladium(ii) complexes bearing mesoionic carbene ligands: catalytic
 application in domino Sonogashira coupling/cyclization reactions for
 one-pot synthesis of benzofuran and indole derivatives.
;
_journal_issue                   37
_journal_name_full               'RSC advances'
_journal_page_first              27141
_journal_page_last               27152
_journal_paper_doi               10.1039/d4ra03485f
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C24 H26 I2 N4 Pd'
_chemical_formula_sum            'C24 H26 I2 N4 Pd'
_chemical_formula_weight         730.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5780(3)
_cell_length_b                   16.2412(6)
_cell_length_c                   33.3733(12)
_cell_measurement_reflns_used    27391
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.29
_cell_volume                     5159.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            52632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.724
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+32.2824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8797
_reflns_number_total             9808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03485f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249242
_shelx_shelxl_version_number     2016/4
_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   0.573
_shelx_estimated_absorpt_t_max   0.668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.1445(6) 0.5113(4) 0.63104(17) 0.0228(12) Uani 1 1 d . . . . .
C2 C 0.0584(6) 0.5792(4) 0.62379(17) 0.0240(12) Uani 1 1 d . . . . .
C3 C 0.0722(6) 0.6479(4) 0.59600(18) 0.0240(13) Uani 1 1 d . . . . .
C4 C 0.0628(6) 0.6324(4) 0.55449(19) 0.0289(14) Uani 1 1 d . . . . .
H4 H 0.042708 0.578474 0.544439 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0831(7) 0.6962(4) 0.5282(2) 0.0310(14) Uani 1 1 d . . . . .
H5 H 0.079135 0.685416 0.500118 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1090(6) 0.7754(4) 0.54228(19) 0.0298(14) Uani 1 1 d . . . . .
H6 H 0.119921 0.819057 0.523926 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1188(6) 0.7908(4) 0.5834(2) 0.0331(15) Uani 1 1 d . . . . .
H7 H 0.138019 0.844903 0.593332 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1007(6) 0.7275(4) 0.60983(18) 0.0279(13) Uani 1 1 d . . . . .
H8 H 0.107809 0.738488 0.637941 0.033 Uiso 1 1 calc R U . . .
C9 C -0.1667(7) 0.6257(5) 0.6518(2) 0.0449(19) Uani 1 1 d . . . . .
H9A H -0.251095 0.592191 0.654982 0.054 Uiso 1 1 calc R U . . .
H9B H -0.186323 0.658679 0.626831 0.054 Uiso 1 1 calc R U . . .
C10 C -0.1387(10) 0.6828(6) 0.6873(3) 0.070(3) Uani 1 1 d . . . . .
H10A H -0.063124 0.721027 0.682553 0.105 Uiso 1 1 calc R U . . .
H10B H -0.110663 0.650535 0.711682 0.105 Uiso 1 1 calc R U . . .
H10C H -0.224152 0.713946 0.690778 0.105 Uiso 1 1 calc R U . . .
C11 C 0.1205(6) 0.3887(4) 0.67753(17) 0.0243(13) Uani 1 1 d . . . . .
C12 C 0.2267(6) 0.3871(4) 0.70977(19) 0.0309(14) Uani 1 1 d . . . . .
C13 C 0.2680(7) 0.3108(4) 0.7251(2) 0.0372(16) Uani 1 1 d . . . . .
H13 H 0.343170 0.307649 0.746140 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2025(7) 0.2378(4) 0.7106(2) 0.0354(16) Uani 1 1 d . . . . .
C15 C 0.0936(7) 0.2434(4) 0.6803(2) 0.0354(15) Uani 1 1 d . . . . .
H15 H 0.048059 0.194256 0.670495 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0470(6) 0.3190(4) 0.66330(19) 0.0296(14) Uani 1 1 d . . . . .
C17 C 0.2871(8) 0.4650(5) 0.7283(2) 0.0478(19) Uani 1 1 d . . . . .
H17A H 0.313309 0.501679 0.706993 0.072 Uiso 1 1 calc R U . . .
H17B H 0.370473 0.452224 0.746945 0.072 Uiso 1 1 calc R U . . .
H17C H 0.216898 0.492271 0.742948 0.072 Uiso 1 1 calc R U . . .
C18 C 0.2496(9) 0.1562(5) 0.7287(3) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.349122 0.147732 0.725629 0.083 Uiso 1 1 calc R U . . .
H18B H 0.193850 0.111938 0.714822 0.083 Uiso 1 1 calc R U . . .
H18C H 0.236350 0.155652 0.757402 0.083 Uiso 1 1 calc R U . . .
C19 C -0.0767(7) 0.3226(4) 0.6316(2) 0.0382(16) Uani 1 1 d . . . . .
H19A H -0.044847 0.337952 0.605721 0.057 Uiso 1 1 calc R U . . .
H19B H -0.143812 0.363737 0.639255 0.057 Uiso 1 1 calc R U . . .
H19C H -0.122289 0.268553 0.629163 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5576(7) 0.3980(4) 0.5733(2) 0.0345(15) Uani 1 1 d . . . . .
H20 H 0.515651 0.352050 0.584846 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6722(7) 0.3847(5) 0.5527(2) 0.0424(17) Uani 1 1 d . . . . .
H21 H 0.708573 0.330787 0.550029 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7336(8) 0.4525(5) 0.5357(3) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.812972 0.445767 0.521271 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6766(8) 0.5290(5) 0.5404(3) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.716426 0.576146 0.529231 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5613(8) 0.5370(4) 0.5614(2) 0.0430(18) Uani 1 1 d . . . . .
H24 H 0.522263 0.590184 0.564336 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6814(6) 0.0158(4) 0.63329(17) 0.0239(12) Uani 1 1 d . . . . .
C26 C 0.6060(6) -0.0576(4) 0.62833(18) 0.0247(13) Uani 1 1 d . . . . .
C27 C 0.6106(6) -0.1237(4) 0.59813(18) 0.0246(12) Uani 1 1 d . . . . .
C28 C 0.7338(7) -0.1645(4) 0.5926(2) 0.0334(15) Uani 1 1 d . . . . .
H28 H 0.817703 -0.151611 0.609413 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7362(6) -0.2242(4) 0.5628(2) 0.0342(15) Uani 1 1 d . . . . .
H29 H 0.821818 -0.251131 0.559067 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6152(7) -0.2442(4) 0.5388(2) 0.0313(14) Uani 1 1 d . . . . .
H30 H 0.617009 -0.284654 0.518251 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4909(7) -0.2052(4) 0.5446(2) 0.0357(15) Uani 1 1 d . . . . .
H31 H 0.406382 -0.220346 0.528660 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4884(7) -0.1443(4) 0.57333(19) 0.0337(15) Uani 1 1 d . . . . .
H32 H 0.403161 -0.116277 0.576282 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4159(7) -0.1215(4) 0.6668(2) 0.0372(16) Uani 1 1 d . . . . .
H33A H 0.395354 -0.160302 0.644008 0.045 Uiso 1 1 calc R U . . .
H33B H 0.325792 -0.097646 0.673142 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4840(9) -0.1669(5) 0.7028(2) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.499722 -0.129128 0.725701 0.083 Uiso 1 1 calc R U . . .
H34B H 0.574233 -0.189435 0.696660 0.083 Uiso 1 1 calc R U . . .
H34C H 0.422738 -0.212034 0.709492 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6319(7) 0.1413(4) 0.67588(18) 0.0278(14) Uani 1 1 d . . . . .
C36 C 0.5318(7) 0.1974(4) 0.65880(19) 0.0336(15) Uani 1 1 d . . . . .
C37 C 0.5457(8) 0.2787(4) 0.6714(2) 0.0409(18) Uani 1 1 d . . . . .
H37 H 0.479617 0.318335 0.660238 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6555(8) 0.3037(4) 0.7005(2) 0.0399(17) Uani 1 1 d . . . . .
C39 C 0.7477(8) 0.2445(4) 0.7170(2) 0.0393(17) Uani 1 1 d . . . . .
H39 H 0.821716 0.260759 0.736761 0.047 Uiso 1 1 calc R U . . .
C40 C 0.7370(7) 0.1622(4) 0.70600(18) 0.0302(14) Uani 1 1 d . . . . .
C41 C 0.4087(8) 0.1726(5) 0.6288(2) 0.0452(19) Uani 1 1 d . . . . .
H41A H 0.335205 0.147908 0.643124 0.068 Uiso 1 1 calc R U . . .
H41B H 0.440080 0.132412 0.609743 0.068 Uiso 1 1 calc R U . . .
H41C H 0.371132 0.221310 0.613959 0.068 Uiso 1 1 calc R U . . .
C42 C 0.6689(9) 0.3936(5) 0.7134(3) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.604840 0.427245 0.695209 0.088 Uiso 1 1 calc R U . . .
H42B H 0.765742 0.412116 0.712106 0.088 Uiso 1 1 calc R U . . .
H42C H 0.644908 0.399240 0.741014 0.088 Uiso 1 1 calc R U . . .
C43 C 0.8338(7) 0.0993(5) 0.7276(2) 0.0424(17) Uani 1 1 d . . . . .
H43A H 0.888950 0.125283 0.750728 0.064 Uiso 1 1 calc R U . . .
H43B H 0.897305 0.077537 0.709114 0.064 Uiso 1 1 calc R U . . .
H43C H 0.778055 0.054163 0.737156 0.064 Uiso 1 1 calc R U . . .
C44 C 1.0735(7) 0.1417(4) 0.5658(2) 0.0369(16) Uani 1 1 d . . . . .
H44 H 1.040090 0.188836 0.578604 0.044 Uiso 1 1 calc R U . . .
C45 C 1.1832(7) 0.1514(5) 0.5422(2) 0.0453(19) Uani 1 1 d . . . . .
H45 H 1.222049 0.204292 0.538506 0.054 Uiso 1 1 calc R U . . .
C46 C 1.2341(7) 0.0840(5) 0.5244(2) 0.0405(17) Uani 1 1 d . . . . .
H46 H 1.310867 0.088842 0.508789 0.049 Uiso 1 1 calc R U . . .
C47 C 1.1720(7) 0.0084(4) 0.5294(2) 0.0410(17) Uani 1 1 d . . . . .
H47 H 1.204218 -0.039450 0.516861 0.049 Uiso 1 1 calc R U . . .
C48 C 1.0628(7) 0.0038(4) 0.5528(2) 0.0362(16) Uani 1 1 d . . . . .
H48 H 1.020301 -0.048194 0.556146 0.043 Uiso 1 1 calc R U . . .
N1 N 0.5027(5) 0.4723(3) 0.57780(15) 0.0280(11) Uani 1 1 d . . . . .
N2 N -0.0466(5) 0.5703(3) 0.64763(16) 0.0287(12) Uani 1 1 d . . . . .
N3 N -0.0352(5) 0.5029(3) 0.66995(16) 0.0299(12) Uani 1 1 d . . . . .
N4 N 0.0798(5) 0.4673(3) 0.65915(15) 0.0255(11) Uani 1 1 d . . . . .
N5 N 1.0135(5) 0.0699(3) 0.57122(15) 0.0274(11) Uani 1 1 d . . . . .
N6 N 0.5083(5) -0.0550(3) 0.65492(16) 0.0287(12) Uani 1 1 d . . . . .
N7 N 0.5122(5) 0.0139(3) 0.67595(16) 0.0327(12) Uani 1 1 d . . . . .
N8 N 0.6161(5) 0.0565(3) 0.66244(14) 0.0251(11) Uani 1 1 d . . . . .
PD1 Pd 0.31949(4) 0.48958(3) 0.60693(2) 0.02213(11) Uani 1 1 d . . . . .
PD2 Pd 0.84447(4) 0.04855(3) 0.60528(2) 0.02201(10) Uani 1 1 d . . . . .
I1 I 0.43606(4) 0.60910(3) 0.65160(2) 0.03534(11) Uani 1 1 d . . . . .
I2 I 0.18298(5) 0.38632(3) 0.55770(2) 0.03514(11) Uani 1 1 d . . . . .
I3 I 0.67713(5) 0.13064(3) 0.55411(2) 0.03689(12) Uani 1 1 d . . . . .
I4 I 1.01571(4) -0.03416(3) 0.65757(2) 0.03440(11) 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 0.0033 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'
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'
I I -0.4742 1.8119 '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
N4 C1 C2 103.2(5) . . ?
N4 C1 PD1 130.7(4) . . ?
C2 C1 PD1 126.1(4) . . ?
N2 C2 C1 106.1(5) . . ?
N2 C2 C3 125.2(5) . . ?
C1 C2 C3 128.7(5) . . ?
C8 C3 C4 119.0(6) . . ?
C8 C3 C2 121.7(5) . . ?
C4 C3 C2 119.2(5) . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N2 C9 C10 112.1(6) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 123.2(6) . . ?
C16 C11 N4 118.1(5) . . ?
C12 C11 N4 118.7(5) . . ?
C13 C12 C11 117.1(6) . . ?
C13 C12 C17 121.7(6) . . ?
C11 C12 C17 121.2(6) . . ?
C12 C13 C14 122.2(6) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 118.2(6) . . ?
C15 C14 C18 121.5(7) . . ?
C13 C14 C18 120.3(7) . . ?
C14 C15 C16 122.5(6) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 116.6(6) . . ?
C11 C16 C19 122.7(6) . . ?
C15 C16 C19 120.7(6) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 123.2(6) . . ?
N1 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C22 118.3(6) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 119.7(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N1 C24 C23 122.0(6) . . ?
N1 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
N8 C25 C26 102.9(5) . . ?
N8 C25 PD2 130.2(4) . . ?
C26 C25 PD2 126.8(4) . . ?
N6 C26 C25 106.3(5) . . ?
N6 C26 C27 122.9(5) . . ?
C25 C26 C27 130.5(5) . . ?
C28 C27 C32 118.5(6) . . ?
C28 C27 C26 121.9(5) . . ?
C32 C27 C26 119.5(5) . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
N6 C33 C34 110.7(6) . . ?
N6 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 123.1(6) . . ?
C40 C35 N8 120.0(5) . . ?
C36 C35 N8 116.7(6) . . ?
C37 C36 C35 117.3(6) . . ?
C37 C36 C41 119.7(6) . . ?
C35 C36 C41 123.0(6) . . ?
C36 C37 C38 121.5(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 118.0(6) . . ?
C39 C38 C42 121.7(7) . . ?
C37 C38 C42 120.2(7) . . ?
C38 C39 C40 122.7(7) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C35 C40 C39 117.1(6) . . ?
C35 C40 C43 122.7(6) . . ?
C39 C40 C43 120.1(6) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45 123.0(6) . . ?
N5 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C46 C45 C44 119.1(7) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 118.8(6) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 118.7(6) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
N5 C48 C47 122.9(6) . . ?
N5 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C20 N1 C24 118.5(5) . . ?
C20 N1 PD1 122.1(4) . . ?
C24 N1 PD1 119.4(4) . . ?
N3 N2 C2 113.5(5) . . ?
N3 N2 C9 117.9(5) . . ?
C2 N2 C9 128.6(5) . . ?
N2 N3 N4 103.1(4) . . ?
N3 N4 C1 114.1(5) . . ?
N3 N4 C11 117.4(5) . . ?
C1 N4 C11 128.5(5) . . ?
C44 N5 C48 117.4(5) . . ?
C44 N5 PD2 126.2(4) . . ?
C48 N5 PD2 116.4(4) . . ?
N7 N6 C26 113.2(5) . . ?
N7 N6 C33 117.4(5) . . ?
C26 N6 C33 128.9(5) . . ?
N6 N7 N8 103.8(5) . . ?
N7 N8 C25 113.8(5) . . ?
N7 N8 C35 116.4(5) . . ?
C25 N8 C35 129.2(5) . . ?
C1 PD1 N1 176.0(2) . . ?
C1 PD1 I2 88.99(17) . . ?
N1 PD1 I2 90.49(14) . . ?
C1 PD1 I1 87.90(17) . . ?
N1 PD1 I1 92.12(14) . . ?
I2 PD1 I1 172.31(2) . . ?
C25 PD2 N5 172.8(2) . . ?
C25 PD2 I3 89.24(16) . . ?
N5 PD2 I3 90.93(14) . . ?
C25 PD2 I4 90.91(16) . . ?
N5 PD2 I4 88.96(14) . . ?
I3 PD2 I4 179.62(3) . . ?
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
C1 N4 1.379(7) . ?
C1 C2 1.383(8) . ?
C1 PD1 1.970(5) . ?
C2 N2 1.358(7) . ?
C2 C3 1.466(8) . ?
C3 C8 1.390(9) . ?
C3 C4 1.401(8) . ?
C4 C5 1.386(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N2 1.478(8) . ?
C9 C10 1.506(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.389(9) . ?
C11 C12 1.397(8) . ?
C11 N4 1.452(8) . ?
C12 C13 1.382(9) . ?
C12 C17 1.495(9) . ?
C13 C14 1.401(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(10) . ?
C14 C18 1.505(9) . ?
C15 C16 1.404(9) . ?
C15 H15 0.9500 . ?
C16 C19 1.499(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.331(8) . ?
C20 C21 1.375(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 N1 1.338(8) . ?
C24 H24 0.9500 . ?
C25 N8 1.382(7) . ?
C25 C26 1.394(8) . ?
C25 PD2 1.980(6) . ?
C26 N6 1.359(7) . ?
C26 C27 1.477(8) . ?
C27 C28 1.383(8) . ?
C27 C32 1.397(8) . ?
C28 C29 1.391(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N6 1.478(8) . ?
C33 C34 1.497(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.384(9) . ?
C35 C36 1.398(9) . ?
C35 N8 1.451(8) . ?
C36 C37 1.387(10) . ?
C36 C41 1.516(10) . ?
C37 C38 1.410(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(10) . ?
C38 C42 1.523(10) . ?
C39 C40 1.387(9) . ?
C39 H39 0.9500 . ?
C40 C43 1.510(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N5 1.321(8) . ?
C44 C45 1.390(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.361(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(9) . ?
C47 H47 0.9500 . ?
C48 N5 1.347(8) . ?
C48 H48 0.9500 . ?
N1 PD1 2.116(5) . ?
N2 N3 1.322(7) . ?
N3 N4 1.328(7) . ?
N5 PD2 2.107(5) . ?
N6 N7 1.319(7) . ?
N7 N8 1.331(7) . ?
PD1 I2 2.5973(6) . ?
PD1 I1 2.6208(6) . ?
PD2 I3 2.5801(6) . ?
PD2 I4 2.6281(6) . ?
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
N4 C1 C2 N2 0.2(6) . . . . ?
PD1 C1 C2 N2 -177.9(4) . . . . ?
N4 C1 C2 C3 -179.0(6) . . . . ?
PD1 C1 C2 C3 2.9(9) . . . . ?
N2 C2 C3 C8 67.4(8) . . . . ?
C1 C2 C3 C8 -113.5(7) . . . . ?
N2 C2 C3 C4 -115.6(7) . . . . ?
C1 C2 C3 C4 63.5(8) . . . . ?
C8 C3 C4 C5 0.5(8) . . . . ?
C2 C3 C4 C5 -176.6(5) . . . . ?
C3 C4 C5 C6 -1.6(9) . . . . ?
C4 C5 C6 C7 1.9(9) . . . . ?
C5 C6 C7 C8 -1.0(9) . . . . ?
C6 C7 C8 C3 -0.1(9) . . . . ?
C4 C3 C8 C7 0.4(9) . . . . ?
C2 C3 C8 C7 177.4(5) . . . . ?
C16 C11 C12 C13 6.5(9) . . . . ?
N4 C11 C12 C13 -176.6(5) . . . . ?
C16 C11 C12 C17 -170.1(6) . . . . ?
N4 C11 C12 C17 6.8(9) . . . . ?
C11 C12 C13 C14 -3.1(9) . . . . ?
C17 C12 C13 C14 173.5(7) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C12 C13 C14 C18 -179.1(6) . . . . ?
C13 C14 C15 C16 0.5(10) . . . . ?
C18 C14 C15 C16 179.4(6) . . . . ?
C12 C11 C16 C15 -6.2(9) . . . . ?
N4 C11 C16 C15 176.9(5) . . . . ?
C12 C11 C16 C19 173.4(6) . . . . ?
N4 C11 C16 C19 -3.5(8) . . . . ?
C14 C15 C16 C11 2.6(9) . . . . ?
C14 C15 C16 C19 -177.1(6) . . . . ?
N1 C20 C21 C22 0.0(12) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C21 C22 C23 C24 -0.1(14) . . . . ?
C22 C23 C24 N1 0.4(14) . . . . ?
N8 C25 C26 N6 -1.6(6) . . . . ?
PD2 C25 C26 N6 177.1(4) . . . . ?
N8 C25 C26 C27 171.3(6) . . . . ?
PD2 C25 C26 C27 -10.0(9) . . . . ?
N6 C26 C27 C28 -131.6(6) . . . . ?
C25 C26 C27 C28 56.5(9) . . . . ?
N6 C26 C27 C32 50.5(8) . . . . ?
C25 C26 C27 C32 -121.3(7) . . . . ?
C32 C27 C28 C29 0.6(9) . . . . ?
C26 C27 C28 C29 -177.3(6) . . . . ?
C27 C28 C29 C30 -1.0(10) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C32 2.3(10) . . . . ?
C30 C31 C32 C27 -2.7(10) . . . . ?
C28 C27 C32 C31 1.2(10) . . . . ?
C26 C27 C32 C31 179.1(6) . . . . ?
C40 C35 C36 C37 3.9(9) . . . . ?
N8 C35 C36 C37 179.9(5) . . . . ?
C40 C35 C36 C41 -173.9(6) . . . . ?
N8 C35 C36 C41 2.1(9) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C41 C36 C37 C38 177.5(6) . . . . ?
C36 C37 C38 C39 -1.6(10) . . . . ?
C36 C37 C38 C42 179.2(6) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C42 C38 C39 C40 179.6(6) . . . . ?
C36 C35 C40 C39 -5.1(9) . . . . ?
N8 C35 C40 C39 179.0(5) . . . . ?
C36 C35 C40 C43 172.6(6) . . . . ?
N8 C35 C40 C43 -3.3(9) . . . . ?
C38 C39 C40 C35 2.8(10) . . . . ?
C38 C39 C40 C43 -174.9(6) . . . . ?
N5 C44 C45 C46 -1.5(12) . . . . ?
C44 C45 C46 C47 2.0(12) . . . . ?
C45 C46 C47 C48 -1.2(11) . . . . ?
C46 C47 C48 N5 -0.1(11) . . . . ?
C21 C20 N1 C24 0.2(11) . . . . ?
C21 C20 N1 PD1 176.5(6) . . . . ?
C23 C24 N1 C20 -0.5(11) . . . . ?
C23 C24 N1 PD1 -176.9(7) . . . . ?
C1 C2 N2 N3 0.7(7) . . . . ?
C3 C2 N2 N3 179.9(6) . . . . ?
C1 C2 N2 C9 179.7(6) . . . . ?
C3 C2 N2 C9 -1.0(10) . . . . ?
C10 C9 N2 N3 82.5(8) . . . . ?
C10 C9 N2 C2 -96.5(8) . . . . ?
C2 N2 N3 N4 -1.2(7) . . . . ?
C9 N2 N3 N4 179.6(6) . . . . ?
N2 N3 N4 C1 1.4(7) . . . . ?
N2 N3 N4 C11 -178.0(5) . . . . ?
C2 C1 N4 N3 -1.0(7) . . . . ?
PD1 C1 N4 N3 177.0(4) . . . . ?
C2 C1 N4 C11 178.3(5) . . . . ?
PD1 C1 N4 C11 -3.7(9) . . . . ?
C16 C11 N4 N3 77.2(7) . . . . ?
C12 C11 N4 N3 -99.9(6) . . . . ?
C16 C11 N4 C1 -102.1(7) . . . . ?
C12 C11 N4 C1 80.8(8) . . . . ?
C45 C44 N5 C48 0.1(10) . . . . ?
C45 C44 N5 PD2 -178.7(6) . . . . ?
C47 C48 N5 C44 0.7(10) . . . . ?
C47 C48 N5 PD2 179.6(6) . . . . ?
C25 C26 N6 N7 1.2(7) . . . . ?
C27 C26 N6 N7 -172.3(5) . . . . ?
C25 C26 N6 C33 -169.5(6) . . . . ?
C27 C26 N6 C33 16.9(9) . . . . ?
C34 C33 N6 N7 -79.2(7) . . . . ?
C34 C33 N6 C26 91.2(8) . . . . ?
C26 N6 N7 N8 -0.3(6) . . . . ?
C33 N6 N7 N8 171.7(5) . . . . ?
N6 N7 N8 C25 -0.9(6) . . . . ?
N6 N7 N8 C35 171.0(5) . . . . ?
C26 C25 N8 N7 1.6(6) . . . . ?
PD2 C25 N8 N7 -177.1(4) . . . . ?
C26 C25 N8 C35 -169.1(6) . . . . ?
PD2 C25 N8 C35 12.3(9) . . . . ?
C40 C35 N8 N7 102.7(6) . . . . ?
C36 C35 N8 N7 -73.5(7) . . . . ?
C40 C35 N8 C25 -86.9(8) . . . . ?
C36 C35 N8 C25 97.0(7) . . . . ?
