# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_12083_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2226577'
loop_
_audit_author_name
_audit_author_address
'Qiaoqiao Teng' 'Changzhou University'
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5373(5)
_cell_length_b                   12.3311(7)
_cell_length_c                   16.2241(9)
_cell_angle_alpha                93.233(2)
_cell_angle_beta                 92.079(2)
_cell_angle_gamma                110.721(2)
_cell_volume                     1778.54(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.342
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.730
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5080
_reflns_number_total             6404
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.962
_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
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tqq_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2226579'
loop_
_audit_author_name
_audit_author_address
'Qiaoqiao Teng' 'Changzhou University'
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H27 Br3 N4 Pd'
_chemical_formula_sum            'C23 H27 Br3 N4 Pd'
_chemical_formula_weight         705.61
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.6138(6)
_cell_length_b                   13.7132(9)
_cell_length_c                   17.3306(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.572(2)
_cell_angle_gamma                90
_cell_volume                     2500.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    5.554
_exptl_absorpt_correction_T_max  0.7895
_exptl_absorpt_correction_T_min  0.5632
_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 21831 reflections, Rint = 0.0684
 (9586 with I > 3sig(I), Rint = 0.0490)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3369
_reflns_number_total             5091
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+82.8651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_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:
 C2(H2), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C8(H8), C15(H15), C14(H14), C7(H7), C19(H19), C23(H23),
 C20(H20), C22(H22), C21(H21)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74193(9) 0.56092(7) 0.37236(5) 0.0205(2) Uani 1 1 d . . . . .
Br2 Br 0.75558(13) 0.65306(10) 0.25366(7) 0.0327(3) Uani 1 1 d . . . . .
Br1 Br 0.73006(15) 0.45978(10) 0.48628(7) 0.0398(4) Uani 1 1 d . . . . .
Br3 Br 0.97762(13) 0.75347(12) 0.43454(8) 0.0426(4) Uani 1 1 d . . . . .
N3 N 0.8428(8) 0.3911(6) 0.2946(5) 0.0157(19) Uani 1 1 d . . . . .
N2 N 0.7298(9) 0.6852(7) 0.4396(5) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.6355(8) 0.3919(7) 0.2806(5) 0.020(2) Uani 1 1 d . . . . .
C1 C 0.7390(11) 0.4413(8) 0.3106(6) 0.020(2) Uani 1 1 d . . . . .
N1 N 0.7732(10) 0.8198(7) 0.5105(6) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.8046(10) 0.3061(8) 0.2525(6) 0.018(2) Uani 1 1 d . . . . .
C6 C 0.8688(11) 0.2300(8) 0.2213(6) 0.023(3) Uani 1 1 d . . . . .
H6 H 0.959023 0.226990 0.228195 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6705(10) 0.3072(9) 0.2450(6) 0.022(3) Uani 1 1 d . . . . .
C9 C 0.5974(11) 0.2323(8) 0.2064(7) 0.025(3) Uani 1 1 d . . . . .
H9 H 0.507340 0.231267 0.202596 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6650(11) 0.1602(9) 0.1744(7) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.618975 0.108630 0.147070 0.030 Uiso 1 1 calc R . . . .
C16 C 0.8153(11) 0.7520(9) 0.4625(7) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.6506(12) 0.7938(9) 0.5179(7) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.595056 0.827017 0.547780 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6232(12) 0.7130(9) 0.4755(7) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.544220 0.679479 0.470360 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7962(12) 0.1591(9) 0.1800(7) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.837032 0.108684 0.155008 0.031 Uiso 1 1 calc R . . . .
C2 C 0.9770(10) 0.4227(9) 0.3168(7) 0.025(3) Uani 1 1 d . . . . .
H2 H 0.974657 0.486033 0.345216 0.030 Uiso 1 1 calc R . . . .
C19 C 0.8202(12) 1.0221(9) 0.4394(7) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.861462 0.976677 0.409798 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8011(12) 0.9975(9) 0.5141(7) 0.030(3) Uani 1 1 d . . . . .
C23 C 0.7417(13) 1.0649(10) 0.5575(8) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.729644 1.049706 0.609480 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5075(10) 0.4304(9) 0.2850(7) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.518349 0.497093 0.308291 0.032 Uiso 1 1 calc R . . . .
C3 C 1.0507(12) 0.3520(11) 0.3716(8) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.997346 0.329678 0.410174 0.060 Uiso 1 1 calc GR . . . .
H3B H 1.126665 0.384207 0.398213 0.060 Uiso 1 1 calc GR . . . .
H3C H 1.076057 0.295893 0.342170 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.8447(13) 0.8993(9) 0.5493(7) 0.032(3) Uani 1 1 d . . . . .
H17A H 0.936067 0.890227 0.545194 0.038 Uiso 1 1 calc R . . . .
H17B H 0.834122 0.898866 0.605251 0.038 Uiso 1 1 calc R . . . .
C4 C 1.0387(12) 0.4429(10) 0.2433(8) 0.037(3) Uani 1 1 d . . . . .
H4A H 1.052917 0.381128 0.217327 0.055 Uiso 1 1 calc GR . . . .
H4B H 1.120240 0.476096 0.257539 0.055 Uiso 1 1 calc GR . . . .
H4C H 0.982454 0.484440 0.207868 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.7819(15) 1.1092(11) 0.4065(9) 0.048(4) Uani 1 1 d . . . . .
H20 H 0.795444 1.123892 0.354684 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4392(12) 0.3702(11) 0.3386(8) 0.041(4) Uani 1 1 d . . . . .
H13A H 0.420982 0.305581 0.315697 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.359376 0.402387 0.346231 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.492763 0.363347 0.388859 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.4327(14) 0.4423(12) 0.2045(8) 0.048(4) Uani 1 1 d . . . . .
H12A H 0.487250 0.471559 0.169392 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.359219 0.484628 0.207829 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.403291 0.378245 0.184457 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.7005(14) 1.1527(12) 0.5263(9) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.657342 1.197269 0.555578 0.059 Uiso 1 1 calc R . . . .
C21 C 0.7228(17) 1.1762(12) 0.4502(12) 0.066(5) Uani 1 1 d . . . . .
H21 H 0.697384 1.237947 0.428597 0.080 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4347(15) . ?
Pd1 Br1 2.4297(16) . ?
Pd1 N2 2.078(10) . ?
Pd1 C1 1.957(11) . ?
Br3 C16 1.850(12) . ?
N3 C1 1.357(13) . ?
N3 C5 1.407(14) . ?
N3 C2 1.491(13) . ?
N2 C16 1.313(15) . ?
N2 C14 1.414(15) . ?
N4 C1 1.336(14) . ?
N4 C10 1.389(14) . ?
N4 C11 1.469(14) . ?
N1 C16 1.362(15) . ?
N1 C15 1.372(16) . ?
N1 C17 1.443(16) . ?
C5 C6 1.394(15) . ?
C5 C10 1.413(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(16) . ?
C10 C9 1.402(16) . ?
C9 H9 0.9500 . ?
C9 C8 1.380(16) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.340(17) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C2 H2 1.0000 . ?
C2 C3 1.503(18) . ?
C2 C4 1.533(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(16) . ?
C19 C20 1.362(19) . ?
C18 C23 1.395(17) . ?
C18 C17 1.524(17) . ?
C23 H23 0.9500 . ?
C23 C22 1.37(2) . ?
C11 H11 1.0000 . ?
C11 C13 1.499(17) . ?
C11 C12 1.519(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.41(2) . ?
C21 H21 0.9500 . ?

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 176.44(6) . . ?
N2 Pd1 Br2 93.6(3) . . ?
N2 Pd1 Br1 89.9(3) . . ?
C1 Pd1 Br2 88.4(3) . . ?
C1 Pd1 Br1 88.1(3) . . ?
C1 Pd1 N2 175.3(4) . . ?
C1 N3 C5 109.9(9) . . ?
C1 N3 C2 125.0(9) . . ?
C5 N3 C2 125.1(9) . . ?
C16 N2 Pd1 130.6(8) . . ?
C16 N2 C14 103.9(10) . . ?
C14 N2 Pd1 125.5(8) . . ?
C1 N4 C10 110.0(9) . . ?
C1 N4 C11 121.1(9) . . ?
C10 N4 C11 128.8(9) . . ?
N3 C1 Pd1 125.5(8) . . ?
N4 C1 Pd1 126.2(8) . . ?
N4 C1 N3 108.2(9) . . ?
C16 N1 C15 105.8(10) . . ?
C16 N1 C17 127.3(11) . . ?
C15 N1 C17 126.9(11) . . ?
N3 C5 C10 104.9(9) . . ?
C6 C5 N3 134.4(10) . . ?
C6 C5 C10 120.7(11) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(11) . . ?
C7 C6 H6 121.3 . . ?
N4 C10 C5 107.1(10) . . ?
N4 C10 C9 131.4(10) . . ?
C9 C10 C5 121.6(11) . . ?
C10 C9 H9 122.2 . . ?
C8 C9 C10 115.6(10) . . ?
C8 C9 H9 122.2 . . ?
C9 C8 H8 118.3 . . ?
C9 C8 C7 123.5(11) . . ?
C7 C8 H8 118.3 . . ?
N2 C16 Br3 123.9(9) . . ?
N2 C16 N1 113.1(11) . . ?
N1 C16 Br3 123.0(9) . . ?
N1 C15 H15 126.2 . . ?
C14 C15 N1 107.7(11) . . ?
C14 C15 H15 126.2 . . ?
N2 C14 H14 125.2 . . ?
C15 C14 N2 109.7(11) . . ?
C15 C14 H14 125.2 . . ?
C6 C7 C8 121.1(11) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
N3 C2 H2 107.1 . . ?
N3 C2 C3 112.0(10) . . ?
N3 C2 C4 109.7(9) . . ?
C3 C2 H2 107.1 . . ?
C3 C2 C4 113.5(11) . . ?
C4 C2 H2 107.1 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C20 C19 C18 122.4(13) . . ?
C19 C18 C23 118.5(12) . . ?
C19 C18 C17 121.2(11) . . ?
C23 C18 C17 120.3(12) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.9(13) . . ?
C22 C23 H23 119.5 . . ?
N4 C11 H11 107.0 . . ?
N4 C11 C13 111.0(11) . . ?
N4 C11 C12 111.5(10) . . ?
C13 C11 H11 107.0 . . ?
C13 C11 C12 113.0(11) . . ?
C12 C11 H11 107.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C17 C18 111.5(10) . . ?
N1 C17 H17A 109.3 . . ?
N1 C17 H17B 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(14) . . ?
C21 C20 H20 120.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(14) . . ?
C21 C22 H22 120.4 . . ?
C20 C21 C22 120.1(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2226578'
loop_
_audit_author_name
_audit_author_address
'Qiaoqiao Teng' 'Changzhou University'
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Br N4 O2 Pd'
_chemical_formula_sum            'C27 H33 Br N4 O2 Pd'
_chemical_formula_weight         631.88
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.1679(6)
_cell_length_b                   9.3786(3)
_cell_length_c                   35.7626(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.1070(10)
_cell_angle_gamma                90
_cell_volume                     5392.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    160
_cell_measurement_theta_max      26.023
_cell_measurement_theta_min      2.291
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.734
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      160.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7603
_reflns_number_total             10939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.028
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
