#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:43:57 +0300 (Fri, 05 May 2023) $
#$Revision: 283242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712302.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_7712302
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         'C32 H36 Br2 N4 O Pd, C4 H8 O'
_chemical_formula_sum            'C36 H44 Br2 N4 O2 Pd'
_chemical_formula_weight         830.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-10
_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                93.233(2)
_cell_angle_beta                 92.079(2)
_cell_angle_gamma                110.721(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5373(5)
_cell_length_b                   12.3311(7)
_cell_length_c                   16.2241(9)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.342
_cell_measurement_theta_min      2.288
_cell_volume                     1778.55(17)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6404
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         2.096
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.5623
_exptl_absorpt_correction_T_min  0.1523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 26454 reflections, Rint = 0.0553
 (14069 with I > 3sig(I), Rint = 0.0453)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0414
_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)+(0.0314P)²+3.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5080
_reflns_number_total             6404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00113j2.cif
_cod_data_source_block           12083_0m_4
_cod_depositor_comments
'Adding full bibliography for 7712302--7712304.cif.'
_cod_original_cell_volume        1778.54(17)
_cod_database_code               7712302
_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   0.872
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O2) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O3(0.5) H36A(0.5) H36B(0.5) H36C(0.5) H36D(0.5) O2(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H34C(0.5) H34D(0.5) H34A(0.5) H34B(0.5) C37(0.5) H37A(0.5)
 H37B(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C36(H36A,H36B), C36(H36C,H36D), C17(H17A,
 H17B), C33(H33A,H33B), C34(H34C,H34D), C34(H34A,H34B), C35(H35A,H35B),
 C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C5(H5), C30(H30), C32(H32), C31(H31), C28(H28), C3(H3),
 C22(H22), C4(H4), C19(H19), C15(H15), C29(H29), C23(H23), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.31453(5) 0.34918(4) 0.21558(3) 0.02195(11) Uani 1 1 d . U . . .
Br2 Br 0.38967(7) 0.23982(5) 0.10689(4) 0.03309(16) Uani 1 1 d . U . . .
Br1 Br 0.25406(7) 0.45680(6) 0.33114(4) 0.03604(17) Uani 1 1 d . U . . .
N3 N 0.4024(5) 0.5489(4) 0.1004(3) 0.0261(10) Uani 1 1 d . U . . .
N1 N 0.4154(5) 0.2328(4) 0.3552(3) 0.0213(9) Uani 1 1 d . U . . .
N2 N 0.1892(5) 0.1330(4) 0.3032(3) 0.0218(9) Uani 1 1 d . U . . .
O1 O 0.8583(5) 0.6139(4) 0.1645(3) 0.0434(11) Uani 1 1 d . U . . .
C24 C 0.5639(6) 0.5709(5) 0.1127(3) 0.0278(12) Uani 1 1 d . U . . .
H24A H 0.618831 0.623703 0.071463 0.033 Uiso 1 1 calc R . . . .
H24B H 0.581332 0.496689 0.103744 0.033 Uiso 1 1 calc R . . . .
N4 N 0.1660(5) 0.4823(4) 0.1152(3) 0.0251(10) Uani 1 1 d . U . . .
C16 C 0.3414(7) 0.6149(5) 0.0550(3) 0.0338(14) Uani 1 1 d . U . . .
H16 H 0.394576 0.677715 0.023595 0.041 Uiso 1 1 calc R . . . .
O3 O 0.529(2) 0.8442(16) 0.2803(13) 0.047(3) Uani 0.5 1 d . U P A 2
C6 C 0.3214(7) 0.0197(5) 0.5164(3) 0.0309(13) Uani 1 1 d . U . . .
H6 H 0.356370 -0.001000 0.566565 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2956(6) 0.4675(5) 0.1386(3) 0.0260(12) Uani 1 1 d . U . . .
C5 C 0.4145(6) 0.1128(5) 0.4778(3) 0.0239(11) Uani 1 1 d . U . . .
H5 H 0.513861 0.155701 0.499607 0.029 Uiso 1 1 calc R . . . .
C2 C 0.2113(6) 0.0777(5) 0.3730(3) 0.0220(11) Uani 1 1 d . U . . .
C11 C 0.0507(6) 0.1039(5) 0.2496(3) 0.0284(13) Uani 1 1 d . U . . .
H11 H 0.074543 0.157025 0.203662 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3573(6) 0.1415(4) 0.4054(3) 0.0220(11) Uani 1 1 d . U . . .
C30 C 0.9377(7) 0.6663(5) 0.4726(4) 0.0399(15) Uani 1 1 d . U . . .
H30 H 0.972607 0.673343 0.528941 0.048 Uiso 1 1 calc R . . . .
C26 C 0.7814(7) 0.6291(5) 0.2188(4) 0.0319(13) Uani 1 1 d . U . . .
C32 C 1.0033(7) 0.6188(5) 0.4125(4) 0.0347(14) Uani 1 1 d . U . . .
H32 H 1.081666 0.591801 0.427816 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0571(6) 0.2992(5) 0.0934(3) 0.0273(12) Uani 1 1 d . U . . .
C31 C 0.9546(6) 0.6106(5) 0.3299(4) 0.0316(13) Uani 1 1 d . U . . .
H31 H 1.001912 0.580544 0.288569 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3114(5) 0.2283(5) 0.2946(3) 0.0217(11) Uani 1 1 d . U . . .
C27 C 0.8363(6) 0.6464(5) 0.3077(3) 0.0279(12) Uani 1 1 d . U . . .
C25 C 0.6237(6) 0.6244(5) 0.1983(3) 0.0324(13) Uani 1 1 d . U . . .
H25A H 0.556602 0.578868 0.239078 0.039 Uiso 1 1 calc R . . . .
H25B H 0.622154 0.704316 0.203581 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5650(6) 0.3264(5) 0.3651(3) 0.0279(12) Uani 1 1 d . U . . .
H8 H 0.568564 0.381334 0.321454 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0001(7) -0.0211(6) 0.2100(4) 0.0426(16) Uani 1 1 d . U . . .
H13A H 0.082920 -0.032015 0.180930 0.064 Uiso 1 1 calc GR . . . .
H13B H -0.085959 -0.035000 0.170695 0.064 Uiso 1 1 calc GR . . . .
H13C H -0.028961 -0.075967 0.253218 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.7720(6) 0.6943(5) 0.3687(4) 0.0338(13) Uani 1 1 d . U . . .
H28 H 0.693151 0.721058 0.353913 0.041 Uiso 1 1 calc R . . . .
C3 C 0.1193(6) -0.0171(5) 0.4111(3) 0.0273(12) Uani 1 1 d . U . . .
H3 H 0.020891 -0.061680 0.388765 0.033 Uiso 1 1 calc R . . . .
C12 C -0.0702(6) 0.1275(6) 0.2963(4) 0.0415(16) Uani 1 1 d . U . . .
H12A H -0.100731 0.073689 0.339978 0.062 Uiso 1 1 calc GR . . . .
H12B H -0.157005 0.116692 0.258144 0.062 Uiso 1 1 calc GR . . . .
H12C H -0.031668 0.207691 0.320992 0.062 Uiso 1 1 calc GR . . . .
C22 C -0.0600(8) 0.1367(6) 0.0042(4) 0.0489(17) Uani 1 1 d . U . . .
H22 H -0.007434 0.100625 -0.029770 0.059 Uiso 1 1 calc R . . . .
C4 C 0.1776(6) -0.0442(5) 0.4835(3) 0.0279(12) Uani 1 1 d . U . . .
H4 H 0.117017 -0.108505 0.511339 0.033 Uiso 1 1 calc R . . . .
C19 C -0.2104(7) 0.2394(6) 0.1024(4) 0.0338(13) Uani 1 1 d . U . . .
H19 H -0.263543 0.274515 0.136680 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1920(7) 0.5729(5) 0.0638(3) 0.0334(13) Uani 1 1 d . U . . .
H15 H 0.119335 0.599908 0.039696 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8221(7) 0.7032(5) 0.4506(4) 0.0368(14) Uani 1 1 d . U . . .
H29 H 0.776570 0.734836 0.491988 0.044 Uiso 1 1 calc R . . . .
C10 C 0.6868(6) 0.2764(5) 0.3490(4) 0.0382(15) Uani 1 1 d . U . . .
H10A H 0.689728 0.224773 0.392278 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.784223 0.339919 0.349496 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.665036 0.232368 0.294987 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.0166(7) 0.2460(6) 0.0423(4) 0.0359(14) Uani 1 1 d . U . . .
H23 H 0.119807 0.284626 0.033463 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5861(7) 0.3945(5) 0.4478(4) 0.0410(15) Uani 1 1 d . U . . .
H9A H 0.498408 0.416552 0.456614 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.676360 0.464636 0.448658 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.597366 0.346341 0.491800 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.2797(9) 0.8136(9) 0.2437(5) 0.073(2) Uani 1 1 d . U . . .
H36A H 0.246629 0.738366 0.210087 0.087 Uiso 0.5 1 calc R . P B 1
H36B H 0.190966 0.829013 0.263236 0.087 Uiso 0.5 1 calc R . P B 1
H36C H 0.216404 0.842392 0.279359 0.087 Uiso 0.5 1 calc R . P C 2
H36D H 0.212496 0.751640 0.203818 0.087 Uiso 0.5 1 calc R . P C 2
O2 O 0.3940(18) 0.8182(13) 0.3169(9) 0.075(4) Uani 0.5 1 d . U P A 1
C17 C 0.0179(6) 0.4154(5) 0.1409(3) 0.0302(12) Uani 1 1 d . U . . .
H17A H -0.047346 0.461852 0.135074 0.036 Uiso 1 1 calc R . . . .
H17B H 0.026626 0.402492 0.200281 0.036 Uiso 1 1 calc R . . . .
C20 C -0.2855(8) 0.1324(6) 0.0634(4) 0.0472(16) Uani 1 1 d . U . . .
H20 H -0.389793 0.094577 0.069870 0.057 Uiso 1 1 calc R . . . .
C33 C 0.530(4) 0.864(3) 0.290(2) 0.055(5) Uani 0.5 1 d . U P A 1
H33A H 0.597923 0.916750 0.334865 0.065 Uiso 0.5 1 calc R . P A 1
H33B H 0.569094 0.801915 0.275147 0.065 Uiso 0.5 1 calc R . P A 1
C34 C 0.5267(9) 0.9253(9) 0.2230(7) 0.091(3) Uani 1 1 d . U . . .
H34C H 0.578415 1.005114 0.248563 0.109 Uiso 0.5 1 calc R . P A 2
H34D H 0.581147 0.914868 0.174154 0.109 Uiso 0.5 1 calc R . P A 2
H34A H 0.574255 0.898005 0.177011 0.109 Uiso 0.5 1 calc R . P A 1
H34B H 0.584817 1.008809 0.236936 0.109 Uiso 0.5 1 calc R . P A 1
C21 C -0.2089(9) 0.0789(6) 0.0140(4) 0.0523(18) Uani 1 1 d . U . . .
H21 H -0.259300 0.003566 -0.012412 0.063 Uiso 1 1 calc R . . . .
C35 C 0.3780(9) 0.9109(9) 0.1977(6) 0.086(3) Uani 1 1 d . U . . .
H35A H 0.359921 0.891317 0.137294 0.103 Uiso 1 1 calc R . . . .
H35B H 0.357826 0.983035 0.211377 0.103 Uiso 1 1 calc R . . . .
C37 C 0.362(2) 0.7699(17) 0.2901(16) 0.081(5) Uani 0.5 1 d . U P A 2
H37A H 0.341777 0.687616 0.271496 0.097 Uiso 0.5 1 calc R . P A 2
H37B H 0.337927 0.773784 0.348804 0.097 Uiso 0.5 1 calc R . P A 2
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
Br1 Pd1 Br2 175.69(3) . . ?
C14 Pd1 Br2 93.24(16) . . ?
C14 Pd1 Br1 89.93(16) . . ?
C7 Pd1 Br2 89.92(15) . . ?
C7 Pd1 Br1 87.18(15) . . ?
C7 Pd1 C14 174.2(2) . . ?
C16 N3 C24 124.9(5) . . ?
C14 N3 C24 123.6(4) . . ?
C14 N3 C16 111.3(5) . . ?
C1 N1 C8 127.3(4) . . ?
C7 N1 C1 110.0(4) . . ?
C7 N1 C8 122.7(4) . . ?
C2 N2 C11 127.5(4) . . ?
C7 N2 C2 110.0(4) . . ?
C7 N2 C11 122.1(4) . . ?
N3 C24 C25 111.5(4) . . ?
C14 N4 C15 111.3(5) . . ?
C14 N4 C17 125.5(4) . . ?
C15 N4 C17 123.1(5) . . ?
C15 C16 N3 106.9(5) . . ?
C34 O3 C37 105.3(16) . . ?
C5 C6 C4 121.2(5) . . ?
N3 C14 Pd1 130.0(4) . . ?
N3 C14 N4 104.4(4) . . ?
N4 C14 Pd1 125.6(4) . . ?
C6 C5 C1 117.3(5) . . ?
C1 C2 N2 106.0(4) . . ?
C3 C2 N2 132.8(5) . . ?
C3 C2 C1 121.2(5) . . ?
N2 C11 C13 111.6(5) . . ?
N2 C11 C12 110.6(5) . . ?
C12 C11 C13 112.8(5) . . ?
N1 C1 C5 132.1(5) . . ?
N1 C1 C2 106.5(4) . . ?
C5 C1 C2 121.3(5) . . ?
C29 C30 C32 120.0(6) . . ?
O1 C26 C27 121.3(5) . . ?
O1 C26 C25 120.6(6) . . ?
C27 C26 C25 118.1(5) . . ?
C30 C32 C31 120.1(6) . . ?
C19 C18 C17 118.4(5) . . ?
C23 C18 C19 117.5(6) . . ?
C23 C18 C17 124.1(5) . . ?
C32 C31 C27 120.0(6) . . ?
N1 C7 Pd1 128.7(4) . . ?
N2 C7 Pd1 123.3(3) . . ?
N2 C7 N1 107.4(4) . . ?
C31 C27 C26 118.1(5) . . ?
C28 C27 C26 122.7(5) . . ?
C28 C27 C31 119.2(6) . . ?
C24 C25 C26 113.2(5) . . ?
N1 C8 C10 110.0(5) . . ?
N1 C8 C9 111.0(4) . . ?
C9 C8 C10 113.9(5) . . ?
C29 C28 C27 120.4(6) . . ?
C2 C3 C4 116.9(5) . . ?
C21 C22 C23 121.9(7) . . ?
C6 C4 C3 122.1(5) . . ?
C20 C19 C18 122.0(6) . . ?
C16 C15 N4 106.1(5) . . ?
C30 C29 C28 120.3(6) . . ?
C22 C23 C18 120.0(6) . . ?
C35 C36 O2 99.0(8) . . ?
C37 C36 C35 110.7(11) . . ?
C33 O2 C36 107.2(19) . . ?
N4 C17 C18 114.8(5) . . ?
C19 C20 C21 119.7(6) . . ?
C34 C33 O2 110(3) . . ?
C33 C34 C35 110.8(17) . . ?
C35 C34 O3 110.8(11) . . ?
C22 C21 C20 118.8(7) . . ?
C34 C35 C36 106.0(7) . . ?
C36 C37 O3 107.0(15) . . ?
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 Br2 2.4391(8) . ?
Pd1 Br1 2.4389(8) . ?
Pd1 C14 2.024(5) . ?
Pd1 C7 2.013(5) . ?
N3 C24 1.470(7) . ?
N3 C16 1.384(7) . ?
N3 C14 1.350(7) . ?
N1 C1 1.391(6) . ?
N1 C7 1.356(6) . ?
N1 C8 1.480(7) . ?
N2 C2 1.401(6) . ?
N2 C11 1.475(6) . ?
N2 C7 1.349(6) . ?
O1 C26 1.213(7) . ?
C24 C25 1.505(8) . ?
N4 C14 1.355(7) . ?
N4 C15 1.389(7) . ?
N4 C17 1.451(7) . ?
C16 C15 1.348(8) . ?
O3 C34 1.41(2) . ?
O3 C37 1.55(3) . ?
C6 C5 1.379(7) . ?
C6 C4 1.386(8) . ?
C5 C1 1.392(7) . ?
C2 C1 1.400(7) . ?
C2 C3 1.384(7) . ?
C11 C13 1.536(9) . ?
C11 C12 1.504(8) . ?
C30 C32 1.388(8) . ?
C30 C29 1.377(9) . ?
C26 C27 1.494(8) . ?
C26 C25 1.508(8) . ?
C32 C31 1.388(8) . ?
C18 C19 1.403(8) . ?
C18 C23 1.386(8) . ?
C18 C17 1.506(8) . ?
C31 C27 1.393(8) . ?
C27 C28 1.393(8) . ?
C8 C10 1.519(7) . ?
C8 C9 1.510(8) . ?
C28 C29 1.381(8) . ?
C3 C4 1.388(7) . ?
C22 C23 1.381(9) . ?
C22 C21 1.365(10) . ?
C19 C20 1.363(9) . ?
C36 O2 1.568(17) . ?
C36 C35 1.493(11) . ?
C36 C37 1.33(2) . ?
O2 C33 1.32(4) . ?
C20 C21 1.391(10) . ?
C33 C34 1.37(3) . ?
C34 C35 1.408(11) . ?
