#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:43:57 +0300 (Fri, 05 May 2023) $
#$Revision: 283242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712304.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_7712304
loop_
_publ_author_name
'Teng, Qiaoqiao'
'Liu, Ziwei'
'Song, Haobin'
'Liu, Jiayu'
'Zhao, Yaru'
'Jiang, Weihua'
'Huynh, Han Vinh'
'Meng, Qi'
_publ_section_title
;
 Versatile halogenation via a CNHC^Cₛₚ₃
 palladacycle intermediate.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2223
_journal_page_last               2226
_journal_paper_doi               10.1039/d3dt00113j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C27 H33 Br N4 O2 Pd'
_chemical_formula_sum            'C27 H33 Br N4 O2 Pd'
_chemical_formula_weight         631.88
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1679(6)
_cell_length_b                   9.3786(3)
_cell_length_c                   35.7626(15)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    160
_cell_measurement_theta_max      26.023
_cell_measurement_theta_min      2.291
_cell_volume                     5392.0(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            47847
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.246
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1034 before and 0.0587 after correction. The Ratio of minimum to maximum transmission is 0.7518. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0489
_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)+(0.0344P)²+18.5821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7603
_reflns_number_total             10939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00113j2.cif
_cod_data_source_block           2_0m
_cod_depositor_comments
'Adding full bibliography for 7712302--7712304.cif.'
_cod_database_code               7712304
_shelx_shelxl_version_number     2018/3
_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   0.879
_shelx_estimated_absorpt_t_min   0.734
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C52(H52), C1(H1), C39(H39), C43(H43), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C38(H38A,H38B), C24(H24A,H24B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C36(H36), C37(H37), C49(H49), C51(H51), C50(H50),
 C48(H48), C34(H34), C14(H14), C30(H30), C5(H5), C6(H6), C8(H8), C7(H7),
 C32(H32), C33(H33), C15(H15), C18(H18), C31(H31), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C53(H53A,H53B,H53C), C42(H42A,H42B,H42C), C54(H54A,H54B,
 H54C), C2(H2A,H2B,H2C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C27(H27A,
 H27B,H27C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd1 Pd 0.58298(2) 0.53190(4) 0.65296(2) 0.01906(10) Uani 1 1 d . . . . .
Pd2 Pd 0.80225(2) 0.04236(4) 0.61723(2) 0.01983(11) Uani 1 1 d . . . . .
Br2 Br 0.92834(4) -0.12035(6) 0.62685(2) 0.03215(15) Uani 1 1 d . . . . .
Br1 Br 0.51719(4) 0.36687(7) 0.69689(2) 0.03657(16) Uani 1 1 d . . . . .
O3 O 0.7251(3) 0.3291(4) 0.55797(11) 0.0382(11) Uani 1 1 d . . . . .
O1 O 0.5251(3) 0.8090(4) 0.58691(11) 0.0382(10) Uani 1 1 d . . . . .
O2 O 0.5981(3) 0.6615(5) 0.55387(11) 0.0410(11) Uani 1 1 d . . . . .
O4 O 0.6208(3) 0.1707(5) 0.55174(11) 0.0410(11) Uani 1 1 d . . . . .
N6 N 0.7560(3) -0.0712(4) 0.69769(12) 0.0219(10) Uani 1 1 d . . . . .
N5 N 0.6686(3) 0.0579(5) 0.66402(12) 0.0250(10) Uani 1 1 d . . . . .
N8 N 0.8199(3) 0.0169(4) 0.53421(12) 0.0213(10) Uani 1 1 d . . . . .
N7 N 0.9001(3) 0.1859(4) 0.55943(12) 0.0222(10) Uani 1 1 d . . . . .
N1 N 0.4096(3) 0.6513(5) 0.64203(12) 0.0241(10) Uani 1 1 d . . . . .
N4 N 0.7582(3) 0.4456(5) 0.69908(12) 0.0234(10) Uani 1 1 d . . . . .
N2 N 0.4237(3) 0.4838(4) 0.60129(12) 0.0222(10) Uani 1 1 d . . . . .
N3 N 0.7581(3) 0.5680(5) 0.64901(12) 0.0228(10) Uani 1 1 d . . . . .
C13 C 0.4646(3) 0.5615(5) 0.62944(14) 0.0229(12) Uani 1 1 d . . . . .
C45 C 0.8420(3) 0.0891(5) 0.56706(15) 0.0215(12) Uani 1 1 d . . . . .
C25 C 0.6353(3) 0.6849(6) 0.62037(15) 0.0282(13) Uani 1 1 d . . . . .
H25 H 0.638488 0.775554 0.635153 0.034 Uiso 1 1 calc R . . . .
C46 C 0.9175(3) 0.1754(5) 0.52187(15) 0.0235(12) Uani 1 1 d . . . . .
C21 C 0.7060(3) 0.5082(5) 0.67151(15) 0.0240(12) Uani 1 1 d . . . . .
C22 C 0.8400(3) 0.4690(6) 0.69323(16) 0.0281(13) Uani 1 1 d . . . . .
H22 H 0.887602 0.437221 0.708873 0.034 Uiso 1 1 calc R . . . .
C35 C 0.7453(3) 0.0007(5) 0.66410(15) 0.0232(12) Uani 1 1 d . . . . .
C28 C 0.8331(3) -0.1369(6) 0.71420(15) 0.0244(12) Uani 1 1 d . . . . .
H28A H 0.866872 -0.166191 0.693973 0.029 Uiso 1 1 calc R . . . .
H28B H 0.820198 -0.223231 0.728406 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5861(3) 0.7153(6) 0.58436(16) 0.0255(12) Uani 1 1 d . . . . .
C23 C 0.8402(3) 0.5448(6) 0.66145(15) 0.0270(13) Uani 1 1 d . . . . .
H23 H 0.887392 0.575879 0.649948 0.032 Uiso 1 1 calc R . . . .
C36 C 0.6872(3) -0.0562(6) 0.71696(16) 0.0295(13) Uani 1 1 d . . . . .
H36 H 0.680149 -0.095272 0.740934 0.035 Uiso 1 1 calc R . . . .
C52 C 0.7573(3) -0.0972(5) 0.53130(15) 0.0240(12) Uani 1 1 d . . . . .
H52 H 0.730826 -0.097641 0.555314 0.029 Uiso 1 1 calc R . . . .
C37 C 0.6317(4) 0.0240(6) 0.69554(16) 0.0308(13) Uani 1 1 d . . . . .
H37 H 0.577784 0.051428 0.701165 0.037 Uiso 1 1 calc R . . . .
C29 C 0.8825(3) -0.0328(6) 0.74040(15) 0.0278(13) Uani 1 1 d . . . . .
C38 C 0.6338(4) 0.1378(6) 0.63078(15) 0.0301(13) Uani 1 1 d . . . . .
H38A H 0.600923 0.219803 0.638417 0.036 Uiso 1 1 calc R . . . .
H38B H 0.596852 0.075621 0.614033 0.036 Uiso 1 1 calc R . . . .
C47 C 0.8657(3) 0.0673(6) 0.50618(15) 0.0233(12) Uani 1 1 d . . . . .
C40 C 0.6789(4) 0.2263(6) 0.57138(17) 0.0330(14) Uani 1 1 d . . . . .
C24 C 0.7236(3) 0.6435(6) 0.61496(15) 0.0270(13) Uani 1 1 d . . . . .
H24A H 0.724212 0.580875 0.592709 0.032 Uiso 1 1 calc R . . . .
H24B H 0.757011 0.729589 0.611044 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7327(4) 0.3796(6) 0.73311(15) 0.0290(13) Uani 1 1 d . . . . .
H20A H 0.765835 0.292151 0.738973 0.035 Uiso 1 1 calc R . . . .
H20B H 0.673359 0.351710 0.728657 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3392(3) 0.5223(6) 0.59693(15) 0.0259(12) Uani 1 1 d . . . . .
C1 C 0.4623(3) 0.3649(6) 0.58238(14) 0.0236(12) Uani 1 1 d . . . . .
H1 H 0.522807 0.364289 0.591778 0.028 Uiso 1 1 calc R . . . .
C39 C 0.7048(4) 0.1890(6) 0.61079(16) 0.0317(14) Uani 1 1 d . . . . .
H39 H 0.725682 0.278652 0.623662 0.038 Uiso 1 1 calc R . . . .
C19 C 0.7446(3) 0.4806(6) 0.76618(15) 0.0261(13) Uani 1 1 d . . . . .
C49 C 0.9249(4) 0.0944(6) 0.44886(16) 0.0335(14) Uani 1 1 d . . . . .
H49 H 0.928437 0.068193 0.423421 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3307(3) 0.6295(6) 0.62291(15) 0.0248(12) Uani 1 1 d . . . . .
C3 C 0.4559(4) 0.3877(6) 0.53996(15) 0.0321(14) Uani 1 1 d . . . . .
H3A H 0.397257 0.385419 0.529625 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.486266 0.311940 0.528413 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.479917 0.480426 0.534589 0.048 Uiso 1 1 calc GR . . . .
C51 C 0.9725(3) 0.2459(6) 0.50153(16) 0.0283(13) Uani 1 1 d . . . . .
H51 H 1.006544 0.320957 0.512332 0.034 Uiso 1 1 calc R . . . .
C50 C 0.9761(4) 0.2030(6) 0.46459(17) 0.0334(14) Uani 1 1 d . . . . .
H50 H 1.014009 0.248305 0.449853 0.040 Uiso 1 1 calc R . . . .
C48 C 0.8689(4) 0.0233(6) 0.46900(15) 0.0268(13) Uani 1 1 d . . . . .
H48 H 0.834582 -0.051245 0.458134 0.032 Uiso 1 1 calc R . . . .
C53 C 0.7978(4) -0.2420(6) 0.52773(17) 0.0320(14) Uani 1 1 d . . . . .
H53A H 0.826269 -0.244214 0.504866 0.048 Uiso 1 1 calc GR . . . .
H53B H 0.755043 -0.316467 0.526306 0.048 Uiso 1 1 calc GR . . . .
H53C H 0.838237 -0.258905 0.549699 0.048 Uiso 1 1 calc GR . . . .
C42 C 0.9254(4) 0.4408(6) 0.57485(17) 0.0374(15) Uani 1 1 d . . . . .
H42A H 0.954638 0.455974 0.552557 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.947901 0.505329 0.594962 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.865934 0.460062 0.568571 0.056 Uiso 1 1 calc GR . . . .
C54 C 0.6887(4) -0.0702(6) 0.49953(16) 0.0329(14) Uani 1 1 d . . . . .
H54A H 0.669497 0.028574 0.500755 0.049 Uiso 1 1 calc GR . . . .
H54B H 0.642188 -0.135212 0.502061 0.049 Uiso 1 1 calc GR . . . .
H54C H 0.710348 -0.086701 0.475309 0.049 Uiso 1 1 calc GR . . . .
C34 C 0.9340(4) 0.0672(6) 0.72599(17) 0.0334(14) Uani 1 1 d . . . . .
H34 H 0.939947 0.067274 0.699850 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6887(4) 0.5902(7) 0.77026(18) 0.0366(15) Uani 1 1 d . . . . .
H14 H 0.642367 0.602355 0.751862 0.044 Uiso 1 1 calc R . . . .
C43 C 0.9372(4) 0.2875(6) 0.58798(16) 0.0286(13) Uani 1 1 d . . . . .
H43 H 0.906387 0.276308 0.610620 0.034 Uiso 1 1 calc R . . . .
C30 C 0.8742(4) -0.0307(7) 0.77845(16) 0.0374(15) Uani 1 1 d . . . . .
H30 H 0.839026 -0.097850 0.788819 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4313(4) 0.7492(6) 0.67364(16) 0.0352(15) Uani 1 1 d . . . . .
H10 H 0.492572 0.739260 0.680786 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4264(4) 0.2244(6) 0.59352(17) 0.0352(15) Uani 1 1 d . . . . .
H2A H 0.433885 0.214901 0.620962 0.053 Uiso 1 1 calc GR . . . .
H2B H 0.455104 0.145963 0.582175 0.053 Uiso 1 1 calc GR . . . .
H2C H 0.366970 0.221050 0.584652 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.7065(4) 0.3615(7) 0.51818(16) 0.0406(16) Uani 1 1 d . . . . .
H41A H 0.700263 0.272426 0.503828 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.752082 0.417574 0.509631 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.654728 0.416297 0.514285 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.2715(4) 0.4740(7) 0.57271(16) 0.0358(15) Uani 1 1 d . . . . .
H5 H 0.277463 0.401251 0.554714 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1962(4) 0.5366(8) 0.57616(18) 0.0415(16) Uani 1 1 d . . . . .
H6 H 0.149034 0.507534 0.559826 0.050 Uiso 1 1 calc R . . . .
C44 C 1.0270(4) 0.2497(7) 0.5999(2) 0.0456(18) Uani 1 1 d . . . . .
H44A H 1.030167 0.152518 0.610085 0.068 Uiso 1 1 calc GR . . . .
H44B H 1.050206 0.316670 0.619305 0.068 Uiso 1 1 calc GR . . . .
H44C H 1.058889 0.255266 0.578155 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.2532(4) 0.6904(7) 0.62667(17) 0.0341(14) Uani 1 1 d . . . . .
H8 H 0.246731 0.762225 0.644842 0.041 Uiso 1 1 calc R . . . .
C7 C 0.1866(4) 0.6416(8) 0.60286(19) 0.0450(18) Uani 1 1 d . . . . .
H7 H 0.132987 0.680511 0.604720 0.054 Uiso 1 1 calc R . . . .
C27 C 0.4704(4) 0.8360(7) 0.55285(17) 0.0435(17) Uani 1 1 d . . . . .
H27A H 0.498559 0.898253 0.536196 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.419520 0.882497 0.559283 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.456170 0.745509 0.540058 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.9673(4) 0.1680(8) 0.7870(2) 0.0484(19) Uani 1 1 d . . . . .
H32 H 0.995751 0.237352 0.802875 0.058 Uiso 1 1 calc R . . . .
C33 C 0.9765(4) 0.1661(7) 0.7491(2) 0.0447(17) Uani 1 1 d . . . . .
H33 H 1.012130 0.233085 0.738984 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6991(4) 0.6810(7) 0.80023(19) 0.0441(17) Uani 1 1 d . . . . .
H15 H 0.659929 0.755190 0.802500 0.053 Uiso 1 1 calc R . . . .
C18 C 0.8128(4) 0.4656(7) 0.79319(17) 0.0417(16) Uani 1 1 d . . . . .
H18 H 0.852021 0.391442 0.790986 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4162(4) 0.9027(7) 0.6614(2) 0.0495(19) Uani 1 1 d . . . . .
H12A H 0.448477 0.924255 0.640424 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.433398 0.966495 0.682521 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.356857 0.916575 0.653400 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.9172(4) 0.0696(8) 0.80155(19) 0.0484(19) Uani 1 1 d . . . . .
H31 H 0.911772 0.069798 0.827736 0.058 Uiso 1 1 calc R . . . .
C11 C 0.3891(5) 0.7038(8) 0.70759(17) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.328685 0.713726 0.701970 0.080 Uiso 1 1 calc GR . . . .
H11B H 0.408392 0.764223 0.729113 0.080 Uiso 1 1 calc GR . . . .
H11C H 0.402802 0.604058 0.713615 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.7664(5) 0.6657(7) 0.82740(19) 0.0488(18) Uani 1 1 d . . . . .
H16 H 0.773048 0.727998 0.848463 0.059 Uiso 1 1 calc R . . . .
C17 C 0.8232(5) 0.5601(8) 0.82355(19) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.870224 0.550911 0.841703 0.062 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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'
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
C13 Pd1 Br1 84.27(15) . . ?
C13 Pd1 C25 95.5(2) . . ?
C13 Pd1 C21 174.2(2) . . ?
C25 Pd1 Br1 174.25(17) . . ?
C21 Pd1 Br1 101.07(15) . . ?
C21 Pd1 C25 79.4(2) . . ?
C45 Pd2 Br2 85.63(14) . . ?
C45 Pd2 C35 171.7(2) . . ?
C45 Pd2 C39 93.9(2) . . ?
C35 Pd2 Br2 101.56(14) . . ?
C35 Pd2 C39 79.3(2) . . ?
C39 Pd2 Br2 175.55(17) . . ?
C40 O3 C41 115.8(5) . . ?
C26 O1 C27 116.6(5) . . ?
C35 N6 C28 125.8(5) . . ?
C35 N6 C36 110.7(4) . . ?
C36 N6 C28 122.8(4) . . ?
C35 N5 C37 112.8(5) . . ?
C35 N5 C38 118.5(5) . . ?
C37 N5 C38 128.6(5) . . ?
C45 N8 C52 122.4(5) . . ?
C45 N8 C47 109.8(4) . . ?
C47 N8 C52 127.7(4) . . ?
C45 N7 C46 111.0(4) . . ?
C45 N7 C43 122.1(5) . . ?
C46 N7 C43 126.8(5) . . ?
C13 N1 C9 110.4(4) . . ?
C13 N1 C10 122.7(4) . . ?
C9 N1 C10 126.8(5) . . ?
C21 N4 C22 110.6(4) . . ?
C21 N4 C20 125.2(5) . . ?
C22 N4 C20 123.6(4) . . ?
C13 N2 C4 109.6(4) . . ?
C13 N2 C1 123.3(4) . . ?
C4 N2 C1 126.6(4) . . ?
C21 N3 C23 112.6(4) . . ?
C21 N3 C24 119.3(4) . . ?
C23 N3 C24 128.0(5) . . ?
N1 C13 Pd1 125.4(4) . . ?
N1 C13 N2 107.4(4) . . ?
N2 C13 Pd1 126.8(4) . . ?
N8 C45 Pd2 125.2(4) . . ?
N7 C45 Pd2 128.2(4) . . ?
N7 C45 N8 106.4(5) . . ?
Pd1 C25 H25 106.9 . . ?
C26 C25 Pd1 114.2(4) . . ?
C26 C25 H25 106.9 . . ?
C26 C25 C24 111.7(5) . . ?
C24 C25 Pd1 109.9(4) . . ?
C24 C25 H25 106.9 . . ?
C47 C46 N7 105.3(5) . . ?
C51 C46 N7 132.7(5) . . ?
C51 C46 C47 122.1(5) . . ?
N4 C21 Pd1 142.2(4) . . ?
N3 C21 Pd1 114.2(3) . . ?
N3 C21 N4 103.5(4) . . ?
N4 C22 H22 126.2 . . ?
C23 C22 N4 107.6(5) . . ?
C23 C22 H22 126.2 . . ?
N6 C35 Pd2 142.1(4) . . ?
N5 C35 Pd2 114.7(4) . . ?
N5 C35 N6 103.2(5) . . ?
N6 C28 H28A 109.6 . . ?
N6 C28 H28B 109.6 . . ?
N6 C28 C29 110.4(4) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
O1 C26 C25 113.9(5) . . ?
O2 C26 O1 121.2(5) . . ?
O2 C26 C25 124.9(5) . . ?
N3 C23 H23 127.2 . . ?
C22 C23 N3 105.6(5) . . ?
C22 C23 H23 127.2 . . ?
N6 C36 H36 126.3 . . ?
C37 C36 N6 107.3(5) . . ?
C37 C36 H36 126.3 . . ?
N8 C52 H52 107.3 . . ?
N8 C52 C53 111.0(5) . . ?
N8 C52 C54 111.9(4) . . ?
C53 C52 H52 107.3 . . ?
C53 C52 C54 111.8(5) . . ?
C54 C52 H52 107.3 . . ?
N5 C37 H37 127.0 . . ?
C36 C37 N5 106.0(5) . . ?
C36 C37 H37 127.0 . . ?
C34 C29 C28 120.1(5) . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 C34 118.7(5) . . ?
N5 C38 H38A 110.2 . . ?
N5 C38 H38B 110.2 . . ?
N5 C38 C39 107.7(4) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
N8 C47 C46 107.5(5) . . ?
N8 C47 C48 131.4(5) . . ?
C46 C47 C48 121.0(5) . . ?
O3 C40 C39 113.7(5) . . ?
O4 C40 O3 121.5(5) . . ?
O4 C40 C39 124.8(6) . . ?
N3 C24 C25 107.4(4) . . ?
N3 C24 H24A 110.2 . . ?
N3 C24 H24B 110.2 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
N4 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
N4 C20 C19 111.2(5) . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C9 C4 N2 106.1(4) . . ?
C9 C4 C5 121.6(5) . . ?
C5 C4 N2 132.3(5) . . ?
N2 C1 H1 107.2 . . ?
N2 C1 C3 111.2(4) . . ?
N2 C1 C2 110.2(5) . . ?
C3 C1 H1 107.2 . . ?
C2 C1 H1 107.2 . . ?
C2 C1 C3 113.4(4) . . ?
Pd2 C39 H39 106.8 . . ?
C38 C39 Pd2 110.2(4) . . ?
C38 C39 H39 106.8 . . ?
C40 C39 Pd2 113.4(4) . . ?
C40 C39 C38 112.4(5) . . ?
C40 C39 H39 106.8 . . ?
C14 C19 C20 121.1(5) . . ?
C14 C19 C18 118.6(6) . . ?
C18 C19 C20 120.3(5) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.3(5) . . ?
C4 C9 N1 106.5(5) . . ?
C4 C9 C8 121.0(5) . . ?
C8 C9 N1 132.5(5) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C46 C51 H51 121.3 . . ?
C46 C51 C50 117.3(5) . . ?
C50 C51 H51 121.3 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(6) . . ?
C51 C50 H50 119.6 . . ?
C47 C48 H48 121.8 . . ?
C49 C48 C47 116.4(5) . . ?
C49 C48 H48 121.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C19 C14 H14 119.4 . . ?
C15 C14 C19 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
N7 C43 C42 111.6(4) . . ?
N7 C43 H43 107.0 . . ?
N7 C43 C44 110.6(5) . . ?
C42 C43 H43 107.0 . . ?
C44 C43 C42 113.3(5) . . ?
C44 C43 H43 107.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
N1 C10 H10 106.7 . . ?
N1 C10 C12 110.7(5) . . ?
N1 C10 C11 110.4(5) . . ?
C12 C10 H10 106.7 . . ?
C11 C10 H10 106.7 . . ?
C11 C10 C12 115.1(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.8(6) . . ?
C6 C5 H5 121.6 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 C8 H8 121.5 . . ?
C7 C8 C9 117.1(6) . . ?
C7 C8 H8 121.5 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(6) . . ?
C8 C7 H7 119.3 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.7(6) . . ?
C17 C18 H18 120.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.4 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
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 Br1 2.5199(7) . ?
Pd1 C13 2.027(5) . ?
Pd1 C25 2.084(6) . ?
Pd1 C21 2.041(5) . ?
Pd2 Br2 2.5405(7) . ?
Pd2 C45 2.017(6) . ?
Pd2 C35 2.035(6) . ?
Pd2 C39 2.086(6) . ?
O3 C40 1.339(7) . ?
O3 C41 1.455(7) . ?
O1 C26 1.330(7) . ?
O1 C27 1.449(6) . ?
O2 C26 1.236(7) . ?
O4 C40 1.228(7) . ?
N6 C35 1.373(7) . ?
N6 C28 1.458(6) . ?
N6 C36 1.378(7) . ?
N5 C35 1.350(7) . ?
N5 C37 1.369(7) . ?
N5 C38 1.466(7) . ?
N8 C45 1.370(6) . ?
N8 C52 1.469(7) . ?
N8 C47 1.391(7) . ?
N7 C45 1.355(7) . ?
N7 C46 1.405(7) . ?
N7 C43 1.476(6) . ?
N1 C13 1.337(7) . ?
N1 C9 1.397(6) . ?
N1 C10 1.470(7) . ?
N4 C21 1.361(6) . ?
N4 C22 1.379(7) . ?
N4 C20 1.463(7) . ?
N2 C13 1.356(6) . ?
N2 C4 1.405(7) . ?
N2 C1 1.477(7) . ?
N3 C21 1.348(7) . ?
N3 C23 1.372(7) . ?
N3 C24 1.466(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.468(7) . ?
C25 C24 1.511(8) . ?
C46 C47 1.394(7) . ?
C46 C51 1.376(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.341(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(7) . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.346(8) . ?
C52 H52 1.0000 . ?
C52 C53 1.519(7) . ?
C52 C54 1.522(7) . ?
C37 H37 0.9500 . ?
C29 C34 1.388(8) . ?
C29 C30 1.382(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.494(8) . ?
C47 C48 1.398(8) . ?
C40 C39 1.469(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.512(8) . ?
C4 C9 1.386(8) . ?
C4 C5 1.397(7) . ?
C1 H1 1.0000 . ?
C1 C3 1.524(7) . ?
C1 C2 1.510(8) . ?
C39 H39 1.0000 . ?
C19 C14 1.386(8) . ?
C19 C18 1.394(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(8) . ?
C49 C48 1.386(8) . ?
C9 C8 1.395(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.388(8) . ?
C50 H50 0.9500 . ?
C48 H48 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.518(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.378(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(9) . ?
C43 H43 1.0000 . ?
C43 C44 1.512(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(9) . ?
C10 H10 1.0000 . ?
C10 C12 1.517(9) . ?
C10 C11 1.516(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.369(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.378(8) . ?
C7 H7 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.376(10) . ?
C32 C31 1.368(10) . ?
C33 H33 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.367(10) . ?
C17 H17 0.9500 . ?
