# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_24pfa002b
_database_code_depnum_ccdc_archive 'CCDC 2387767'
loop_
_audit_author_name
_audit_author_address
'Macarena Poyatos Lorenzo'
;Jaume I University
Spain
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        'salt [1](I)2'
_chemical_formula_moiety         '2(I), C39 H42 N6 O4'
_chemical_formula_sum            'C39 H42 I2 N6 O4'
_chemical_formula_weight         912.58
_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'
I I -0.4742 1.8119 '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'

_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                   14.2539(12)
_cell_length_b                   17.2346(16)
_cell_length_c                   17.3593(17)
_cell_angle_alpha                106.528(3)
_cell_angle_beta                 102.260(3)
_cell_angle_gamma                90.213(3)
_cell_volume                     3985.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.228
_cell_measurement_theta_min      4.846
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.9291.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            138674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14145
_reflns_number_total             16285
_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 V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.185
_refine_diff_density_min         -3.078
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         16285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+37.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1843
_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. Restrained distances
 C47-C48
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C14)
Uanis(C74) = Uanis(C75) = Uanis(C76) = Uanis(C77) = Uanis(C78)
Uanis(C39) = Uanis(C38) = Uanis(C35) = Uanis(C36) = Uanis(C37)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C74(H74)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C36(H36A,H36B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C75(H75A,
 H75B), C77(H77A,H77B)
4.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C15(H15), C18(H18), C19(H19),
 C25(H25), C27(H27), C28(H28), C30(H30), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C54(H54), C57(H57), C58(H58), C64(H64), C66(H66),
 C67(H67), C69(H69)
4.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C53(H53A,H53B,
 H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I1 I 0.16906(3) 0.71647(3) -0.07845(3) 0.03514(12) Uani 1 1 d . . . . .
I2 I 0.28766(3) 0.21485(3) -0.07859(3) 0.03423(12) Uani 1 1 d . . . . .
I3 I 0.00368(4) 0.56571(4) 0.35881(4) 0.05417(17) Uani 1 1 d . . . . .
I4 I 0.31920(5) 0.94026(4) 0.64002(4) 0.05815(18) Uani 1 1 d . . . . .
O1 O 0.3762(3) 0.5834(3) 0.0841(3) 0.0324(10) Uani 1 1 d . . . . .
O2 O 0.1489(3) 0.4280(3) -0.1278(3) 0.0392(12) Uani 1 1 d . . . . .
O3 O 0.6635(4) 0.6085(4) -0.1916(4) 0.0503(14) Uani 1 1 d . . . . .
O4 O 0.4497(5) 0.4301(4) -0.4000(3) 0.0548(15) Uani 1 1 d . . . . .
N1 N -0.0337(4) 0.7406(3) 0.2063(4) 0.0281(11) Uani 1 1 d . . . . .
N2 N 0.0454(4) 0.6522(3) 0.1352(3) 0.0256(11) Uani 1 1 d . . . . .
N3 N 0.1077(3) 0.3777(3) 0.1410(3) 0.0254(11) Uani 1 1 d . . . . .
N4 N 0.0711(4) 0.3139(3) 0.2225(4) 0.0308(12) Uani 1 1 d . . . . .
N5 N 0.2639(4) 0.5040(3) -0.0226(4) 0.0273(11) Uani 1 1 d . . . . .
N6 N 0.5596(5) 0.5179(5) -0.2964(4) 0.0504(18) Uani 1 1 d . . . . .
C1 C 0.0121(4) 0.6734(4) 0.2040(4) 0.0271(13) Uani 1 1 d . . . . .
H1 H 0.019902 0.645157 0.244376 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0663(5) 0.3841(4) 0.2049(4) 0.0303(13) Uani 1 1 d . . . . .
H2 H 0.038430 0.430763 0.232790 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0279(5) 0.7645(4) 0.1386(5) 0.0321(14) Uani 1 1 d . . . . .
H3 H -0.053839 0.811306 0.126032 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0212(5) 0.7099(4) 0.0927(5) 0.0321(14) Uani 1 1 d . . . . .
H4 H 0.036262 0.710416 0.042140 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1391(5) 0.3003(4) 0.1173(4) 0.0302(14) Uani 1 1 d . . . . .
H5 H 0.171199 0.279193 0.073896 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1151(5) 0.2608(4) 0.1682(4) 0.0309(14) Uani 1 1 d . . . . .
H6 H 0.126571 0.206162 0.166524 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0333(6) 0.2993(5) 0.2896(5) 0.0451(18) Uani 1 1 d . . . . .
H7A H -0.006083 0.247105 0.269497 0.054 Uiso 1 1 calc R U . . .
H7B H -0.008202 0.343070 0.309444 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1202(10) 0.2967(9) 0.3629(7) 0.088(4) Uani 1 1 d . . . . .
H8A H 0.154552 0.247217 0.345115 0.105 Uiso 1 1 calc R U . . .
H8B H 0.166014 0.344180 0.374883 0.105 Uiso 1 1 calc R U . . .
C9 C 0.0907(11) 0.2972(9) 0.4367(8) 0.093(4) Uani 1 1 d . . . . .
H9A H 0.045666 0.249745 0.426954 0.112 Uiso 1 1 calc R U . . .
H9B H 0.058957 0.347364 0.457651 0.112 Uiso 1 1 calc R U . . .
C10 C 0.1859(15) 0.2930(11) 0.4987(10) 0.156(9) Uani 1 1 d . . . . .
H10A H 0.171588 0.293030 0.551462 0.234 Uiso 1 1 calc R U . . .
H10B H 0.216447 0.243145 0.476530 0.234 Uiso 1 1 calc R U . . .
H10C H 0.229651 0.340122 0.507026 0.234 Uiso 1 1 calc R U . . .
C11 C -0.0873(5) 0.7779(4) 0.2694(5) 0.0368(15) Uani 1 1 d . . . . .
H11A H -0.076066 0.749218 0.312179 0.044 Uiso 1 1 calc R U . . .
H11B H -0.156933 0.771098 0.243747 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0587(16) 0.8673(8) 0.3101(12) 0.136(5) Uani 1 1 d . . . . .
H12A H 0.011546 0.874513 0.333201 0.163 Uiso 1 1 calc R U . . .
H12B H -0.073404 0.896594 0.267934 0.163 Uiso 1 1 calc R U . . .
C13 C -0.1082(16) 0.9025(9) 0.3753(12) 0.136(5) Uani 1 1 d . . . . .
H13A H -0.172362 0.874340 0.364808 0.163 Uiso 1 1 calc R U . . .
H13B H -0.115425 0.961044 0.382520 0.163 Uiso 1 1 calc R U . . .
C14 C -0.0388(16) 0.8878(9) 0.4502(12) 0.136(5) Uani 1 1 d . . . . .
H14A H -0.064538 0.909260 0.499583 0.204 Uiso 1 1 calc R U . . .
H14B H -0.032152 0.829412 0.440522 0.204 Uiso 1 1 calc R U . . .
H14C H 0.024251 0.915303 0.458068 0.204 Uiso 1 1 calc R U . . .
C15 C 0.0724(4) 0.5130(4) 0.1337(4) 0.0268(13) Uani 1 1 d . . . . .
H15 H 0.026944 0.514679 0.166882 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1211(4) 0.4438(4) 0.1090(4) 0.0270(13) Uani 1 1 d . . . . .
C17 C 0.0923(4) 0.5796(4) 0.1084(4) 0.0269(13) Uani 1 1 d . . . . .
C18 C 0.1843(4) 0.4384(4) 0.0569(4) 0.0276(13) Uani 1 1 d . . . . .
H18 H 0.216109 0.390390 0.039313 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1557(4) 0.5777(4) 0.0577(4) 0.0279(13) Uani 1 1 d . . . . .
H19 H 0.169100 0.623965 0.041358 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1989(4) 0.5061(4) 0.0317(4) 0.0292(13) Uani 1 1 d . . . . .
C21 C 0.2283(4) 0.4624(4) -0.1058(4) 0.0289(13) Uani 1 1 d . . . . .
C22 C 0.3523(4) 0.5502(3) 0.0110(4) 0.0248(12) Uani 1 1 d . . . . .
C23 C 0.2920(4) 0.4640(4) -0.1622(4) 0.0274(13) Uani 1 1 d . . . . .
C24 C 0.4119(4) 0.5544(3) -0.0480(4) 0.0233(12) Uani 1 1 d . . . . .
C25 C 0.2638(5) 0.4222(4) -0.2442(5) 0.0335(14) Uani 1 1 d . . . . .
H25 H 0.203152 0.392119 -0.264376 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3808(4) 0.5099(3) -0.1316(4) 0.0232(12) Uani 1 1 d . . . . .
C27 C 0.4977(4) 0.6019(4) -0.0206(4) 0.0247(12) Uani 1 1 d . . . . .
H27 H 0.517931 0.631929 0.035855 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3233(5) 0.4233(4) -0.2984(5) 0.0362(15) Uani 1 1 d . . . . .
H28 H 0.303424 0.393271 -0.354894 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4404(4) 0.5125(4) -0.1868(4) 0.0249(12) Uani 1 1 d . . . . .
C30 C 0.5549(4) 0.6056(4) -0.0764(4) 0.0266(13) Uani 1 1 d . . . . .
H30 H 0.612884 0.639350 -0.057870 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4112(5) 0.4680(4) -0.2700(4) 0.0317(14) Uani 1 1 d . . . . .
C32 C 0.5271(4) 0.5607(4) -0.1571(4) 0.0263(12) Uani 1 1 d . . . . .
C33 C 0.4733(6) 0.4694(5) -0.3278(5) 0.0421(17) Uani 1 1 d . . . . .
C34 C 0.5894(5) 0.5651(5) -0.2150(5) 0.0398(16) Uani 1 1 d . . . . .
C35 C 0.6239(11) 0.5169(12) -0.3553(10) 0.116(3) Uani 1 1 d . . . . .
H35 H 0.588687 0.476889 -0.407592 0.140 Uiso 1 1 calc R U . . .
C36 C 0.7108(11) 0.4819(12) -0.3362(10) 0.116(3) Uani 1 1 d . . . . .
H36A H 0.754684 0.523154 -0.291101 0.140 Uiso 1 1 calc R U . . .
H36B H 0.739766 0.470255 -0.384945 0.140 Uiso 1 1 calc R U . . .
C37 C 0.7089(11) 0.4029(11) -0.3098(9) 0.116(3) Uani 1 1 d . . . . .
H37A H 0.677649 0.411927 -0.263174 0.175 Uiso 1 1 calc R U . . .
H37B H 0.774977 0.388116 -0.293476 0.175 Uiso 1 1 calc R U . . .
H37C H 0.673024 0.358843 -0.356160 0.175 Uiso 1 1 calc R U . . .
C38 C 0.6172(11) 0.6030(12) -0.3774(10) 0.116(3) Uani 1 1 d . . . . .
H38A H 0.664411 0.642478 -0.333519 0.140 Uiso 1 1 calc R U . . .
H38B H 0.639735 0.594762 -0.429083 0.140 Uiso 1 1 calc R U . . .
C39 C 0.5330(11) 0.6390(12) -0.3868(9) 0.116(3) Uani 1 1 d . . . . .
H39A H 0.487184 0.605081 -0.435253 0.175 Uiso 1 1 calc R U . . .
H39B H 0.544215 0.692250 -0.394291 0.175 Uiso 1 1 calc R U . . .
H39C H 0.506773 0.645751 -0.337667 0.175 Uiso 1 1 calc R U . . .
O5 O 0.1718(3) 1.0910(3) -0.9180(3) 0.0364(11) Uani 1 1 d . . . . .
O6 O 0.2882(3) 0.9324(3) -1.1296(4) 0.0405(12) Uani 1 1 d . . . . .
O7 O -0.2711(4) 1.0888(5) -1.1907(4) 0.0587(17) Uani 1 1 d . . . . .
O8 O -0.1622(4) 0.9122(5) -1.3971(4) 0.0628(18) Uani 1 1 d . . . . .
N7 N 0.6477(4) 1.2413(3) -0.7888(4) 0.0291(12) Uani 1 1 d . . . . .
N8 N 0.5293(4) 1.1547(3) -0.8608(4) 0.0290(12) Uani 1 1 d . . . . .
N9 N 0.4631(4) 0.8785(3) -0.8618(4) 0.0261(11) Uani 1 1 d . . . . .
N10 N 0.5394(4) 0.8110(3) -0.7836(4) 0.0336(12) Uani 1 1 d . . . . .
N11 N 0.2273(4) 1.0088(3) -1.0241(4) 0.0299(12) Uani 1 1 d . . . . .
N12 N -0.2205(5) 0.9959(6) -1.2939(4) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.5993(4) 1.1739(4) -0.7918(5) 0.0298(14) Uani 1 1 d . . . . .
H40 H 0.611942 1.144706 -0.752294 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5374(5) 0.8811(4) -0.7996(5) 0.0344(15) Uani 1 1 d . . . . .
H41 H 0.581930 0.926541 -0.771299 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6077(4) 1.2659(4) -0.8562(5) 0.0309(14) Uani 1 1 d . . . . .
H42 H 0.628841 1.312569 -0.868338 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5331(5) 1.2127(4) -0.9026(5) 0.0317(14) Uani 1 1 d . . . . .
H43 H 0.491955 1.214371 -0.952883 0.038 Uiso 1 1 calc R U . . .
C44 C 0.4151(5) 0.8030(4) -0.8861(4) 0.0299(14) Uani 1 1 d . . . . .
H44 H 0.359051 0.784466 -0.928923 0.036 Uiso 1 1 calc R U . . .
C45 C 0.4624(5) 0.7604(4) -0.8378(4) 0.0313(14) Uani 1 1 d . . . . .
H45 H 0.446388 0.706020 -0.840289 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6158(6) 0.7889(5) -0.7231(6) 0.0478(19) Uani 1 1 d . . . . .
H46A H 0.627981 0.731304 -0.746243 0.057 Uiso 1 1 calc R U . . .
H46B H 0.675592 0.821813 -0.716550 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5968(11) 0.7993(13) -0.6424(9) 0.132(8) Uani 1 1 d D . . . .
H47A H 0.650117 0.776471 -0.610930 0.159 Uiso 1 1 calc R U . . .
H47B H 0.601059 0.858402 -0.614654 0.159 Uiso 1 1 calc R U . . .
C48 C 0.5099(12) 0.7667(17) -0.6335(13) 0.180(12) Uani 1 1 d D . . . .
H48A H 0.503887 0.707579 -0.661286 0.216 Uiso 1 1 calc R U . . .
H48B H 0.455550 0.790801 -0.662372 0.216 Uiso 1 1 calc R U . . .
C49 C 0.5001(12) 0.7808(11) -0.5416(9) 0.113(5) Uani 1 1 d . . . . .
H49A H 0.446104 0.745897 -0.540867 0.170 Uiso 1 1 calc R U . . .
H49B H 0.488509 0.837743 -0.517842 0.170 Uiso 1 1 calc R U . . .
H49C H 0.559635 0.767553 -0.509245 0.170 Uiso 1 1 calc R U . . .
C50 C 0.7348(5) 1.2781(4) -0.7249(5) 0.0369(15) Uani 1 1 d . . . . .
H50A H 0.789746 1.276876 -0.751751 0.044 Uiso 1 1 calc R U . . .
H50B H 0.749306 1.244761 -0.686478 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7262(7) 1.3640(5) -0.6763(7) 0.064(3) Uani 1 1 d . . . . .
H51A H 0.722294 1.398799 -0.713329 0.077 Uiso 1 1 calc R U . . .
H51B H 0.665063 1.366670 -0.657468 0.077 Uiso 1 1 calc R U . . .
C52 C 0.8052(9) 1.3974(7) -0.6043(8) 0.084(4) Uani 1 1 d . . . . .
H52A H 0.864913 1.398752 -0.624620 0.101 Uiso 1 1 calc R U . . .
H52B H 0.813084 1.358648 -0.571239 0.101 Uiso 1 1 calc R U . . .
C53 C 0.7990(15) 1.4804(10) -0.5468(10) 0.129(7) Uani 1 1 d . . . . .
H53A H 0.795752 1.520812 -0.577004 0.194 Uiso 1 1 calc R U . . .
H53B H 0.856017 1.493535 -0.501299 0.194 Uiso 1 1 calc R U . . .
H53C H 0.741091 1.480687 -0.524753 0.194 Uiso 1 1 calc R U . . .
C54 C 0.4984(4) 1.0151(4) -0.8657(4) 0.0289(13) Uani 1 1 d . . . . .
H54 H 0.560615 1.016254 -0.831996 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4354(4) 0.9456(4) -0.8925(4) 0.0269(13) Uani 1 1 d . . . . .
C56 C 0.4668(4) 1.0821(4) -0.8899(5) 0.0296(14) Uani 1 1 d . . . . .
C57 C 0.3465(4) 0.9424(4) -0.9455(4) 0.0298(14) Uani 1 1 d . . . . .
H57 H 0.304821 0.894450 -0.965223 0.036 Uiso 1 1 calc R U . . .
C58 C 0.3782(4) 1.0816(4) -0.9405(5) 0.0323(15) Uani 1 1 d . . . . .
H58 H 0.357628 1.128833 -0.955243 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3204(4) 1.0112(4) -0.9689(5) 0.0324(14) Uani 1 1 d . . . . .
C60 C 0.2201(5) 0.9666(4) -1.1067(5) 0.0321(14) Uani 1 1 d . . . . .
C61 C 0.1571(4) 1.0552(4) -0.9909(4) 0.0284(14) Uani 1 1 d . . . . .
C62 C 0.1265(4) 0.9650(4) -1.1634(4) 0.0296(14) Uani 1 1 d . . . . .
C63 C 0.0648(4) 1.0550(4) -1.0502(4) 0.0260(13) Uani 1 1 d . . . . .
C64 C 0.1122(5) 0.9227(4) -1.2449(5) 0.0340(15) Uani 1 1 d . . . . .
H64 H 0.163207 0.894806 -1.265352 0.041 Uiso 1 1 calc R U . . .
C65 C 0.0520(4) 1.0089(4) -1.1324(4) 0.0256(12) Uani 1 1 d . . . . .
C66 C -0.0087(4) 1.1002(4) -1.0228(4) 0.0279(13) Uani 1 1 d . . . . .
H66 H 0.001066 1.131943 -0.966845 0.033 Uiso 1 1 calc R U . . .
C67 C 0.0233(5) 0.9202(4) -1.2983(5) 0.0376(16) Uani 1 1 d . . . . .
H67 H 0.014654 0.890898 -1.354954 0.045 Uiso 1 1 calc R U . . .
C68 C -0.0379(5) 1.0063(4) -1.1872(4) 0.0291(13) Uani 1 1 d . . . . .
C69 C -0.0962(4) 1.0991(4) -1.0769(4) 0.0286(13) Uani 1 1 d . . . . .
H69 H -0.145608 1.131050 -1.058107 0.034 Uiso 1 1 calc R U . . .
C70 C -0.0524(5) 0.9600(4) -1.2699(5) 0.0344(15) Uani 1 1 d . . . . .
C71 C -0.1115(4) 1.0520(4) -1.1576(4) 0.0309(14) Uani 1 1 d . . . . .
C72 C -0.1482(6) 0.9541(6) -1.3263(5) 0.0480(19) Uani 1 1 d . . . . .
C73 C -0.2076(5) 1.0478(6) -1.2145(5) 0.0465(19) Uani 1 1 d . . . . .
C74 C -0.3205(13) 0.9813(17) -1.3493(12) 0.160(5) Uani 1 1 d . . . . .
H74 H -0.308752 0.943051 -1.401193 0.192 Uiso 1 1 calc R U . . .
C75 C -0.3510(13) 1.0499(16) -1.3759(12) 0.160(5) Uani 1 1 d . . . . .
H75A H -0.386646 1.082298 -1.335952 0.192 Uiso 1 1 calc R U . . .
H75B H -0.397879 1.029511 -1.429318 0.192 Uiso 1 1 calc R U . . .
C76 C -0.2751(12) 1.1095(16) -1.3870(12) 0.160(5) Uani 1 1 d . . . . .
H76A H -0.308098 1.153064 -1.405430 0.239 Uiso 1 1 calc R U . . .
H76B H -0.229301 1.132972 -1.334356 0.239 Uiso 1 1 calc R U . . .
H76C H -0.240604 1.079862 -1.428294 0.239 Uiso 1 1 calc R U . . .
C77 C -0.3832(13) 0.9276(17) -1.3217(12) 0.160(5) Uani 1 1 d . . . . .
H77A H -0.412438 0.964839 -1.279831 0.192 Uiso 1 1 calc R U . . .
H77B H -0.436499 0.903558 -1.369935 0.192 Uiso 1 1 calc R U . . .
C78 C -0.3527(12) 0.8661(16) -1.2906(12) 0.160(5) Uani 1 1 d . . . . .
H78A H -0.406914 0.841093 -1.277623 0.239 Uiso 1 1 calc R U . . .
H78B H -0.326698 0.825374 -1.331324 0.239 Uiso 1 1 calc R U . . .
H78C H -0.302389 0.887285 -1.240294 0.239 Uiso 1 1 calc R U . . .


_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
O1 C22 1.206(8) . ?
O2 C21 1.208(8) . ?
O3 C34 1.215(9) . ?
O4 C33 1.215(10) . ?
N1 C1 1.326(8) . ?
N1 C3 1.370(9) . ?
N1 C11 1.469(9) . ?
N2 C1 1.333(8) . ?
N2 C4 1.400(8) . ?
N2 C17 1.428(8) . ?
N3 C2 1.341(9) . ?
N3 C5 1.384(8) . ?
N3 C16 1.432(7) . ?
N4 C2 1.328(8) . ?
N4 C6 1.373(9) . ?
N4 C7 1.464(9) . ?
N5 C20 1.449(8) . ?
N5 C21 1.398(9) . ?
N5 C22 1.408(8) . ?
N6 C33 1.400(10) . ?
N6 C34 1.388(10) . ?
N6 C35 1.506(15) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.351(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.352(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.587(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.429(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.56(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.45(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.54(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(8) . ?
C15 C17 1.389(8) . ?
C16 C18 1.391(9) . ?
C17 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C18 C20 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(9) . ?
C21 C23 1.476(9) . ?
C22 C24 1.479(8) . ?
C23 C25 1.370(10) . ?
C23 C26 1.407(8) . ?
C24 C26 1.407(9) . ?
C24 C27 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C28 1.398(10) . ?
C26 C29 1.418(9) . ?
C27 H27 0.9500 . ?
C27 C30 1.405(9) . ?
C28 H28 0.9500 . ?
C28 C31 1.387(9) . ?
C29 C31 1.399(9) . ?
C29 C32 1.401(8) . ?
C30 H30 0.9500 . ?
C30 C32 1.365(9) . ?
C31 C33 1.477(10) . ?
C32 C34 1.492(9) . ?
C35 H35 1.0000 . ?
C35 C36 1.40(2) . ?
C35 C38 1.63(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.56(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.35(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O5 C61 1.212(9) . ?
O6 C60 1.218(8) . ?
O7 C73 1.220(9) . ?
O8 C72 1.210(10) . ?
N7 C40 1.331(8) . ?
N7 C42 1.370(9) . ?
N7 C50 1.477(9) . ?
N8 C40 1.342(9) . ?
N8 C43 1.400(8) . ?
N8 C56 1.433(8) . ?
N9 C41 1.333(9) . ?
N9 C44 1.378(8) . ?
N9 C55 1.429(8) . ?
N10 C41 1.314(8) . ?
N10 C45 1.393(9) . ?
N10 C46 1.475(10) . ?
N11 C59 1.456(8) . ?
N11 C60 1.392(10) . ?
N11 C61 1.400(8) . ?
N12 C72 1.384(10) . ?
N12 C73 1.388(11) . ?
N12 C74 1.515(18) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.353(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.346(10) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.445(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.414(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.58(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.501(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.467(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.508(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.398(8) . ?
C54 C56 1.384(9) . ?
C55 C57 1.389(9) . ?
C56 C58 1.375(9) . ?
C57 H57 0.9500 . ?
C57 C59 1.387(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(9) . ?
C60 C62 1.476(9) . ?
C61 C63 1.489(9) . ?
C62 C64 1.366(10) . ?
C62 C65 1.416(9) . ?
C63 C65 1.393(9) . ?
C63 C66 1.392(9) . ?
C64 H64 0.9500 . ?
C64 C67 1.394(10) . ?
C65 C68 1.416(9) . ?
C66 H66 0.9500 . ?
C66 C69 1.390(9) . ?
C67 H67 0.9500 . ?
C67 C70 1.386(10) . ?
C68 C70 1.400(10) . ?
C68 C71 1.412(9) . ?
C69 H69 0.9500 . ?
C69 C71 1.375(10) . ?
C70 C72 1.486(10) . ?
C71 C73 1.497(10) . ?
C74 H74 1.0000 . ?
C74 C75 1.43(3) . ?
C74 C77 1.52(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.57(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.36(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

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
C1 N1 C3 109.1(6) . . ?
C1 N1 C11 123.8(6) . . ?
C3 N1 C11 126.9(5) . . ?
C1 N2 C4 108.8(5) . . ?
C1 N2 C17 124.4(5) . . ?
C4 N2 C17 126.7(6) . . ?
C2 N3 C5 108.7(5) . . ?
C2 N3 C16 123.5(5) . . ?
C5 N3 C16 127.7(6) . . ?
C2 N4 C6 108.9(6) . . ?
C2 N4 C7 123.1(6) . . ?
C6 N4 C7 128.0(6) . . ?
C21 N5 C20 116.3(5) . . ?
C21 N5 C22 125.9(5) . . ?
C22 N5 C20 117.5(5) . . ?
C33 N6 C35 117.1(8) . . ?
C34 N6 C33 124.0(6) . . ?
C34 N6 C35 118.9(8) . . ?
N1 C1 N2 108.3(6) . . ?
N1 C1 H1 125.9 . . ?
N2 C1 H1 125.9 . . ?
N3 C2 H2 125.9 . . ?
N4 C2 N3 108.2(6) . . ?
N4 C2 H2 125.9 . . ?
N1 C3 H3 126.0 . . ?
C4 C3 N1 108.0(6) . . ?
C4 C3 H3 126.0 . . ?
N2 C4 H4 127.1 . . ?
C3 C4 N2 105.8(6) . . ?
C3 C4 H4 127.1 . . ?
N3 C5 H5 126.7 . . ?
C6 C5 N3 106.5(6) . . ?
C6 C5 H5 126.7 . . ?
N4 C6 H6 126.2 . . ?
C5 C6 N4 107.7(6) . . ?
C5 C6 H6 126.2 . . ?
N4 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
N4 C7 C8 109.4(7) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.3(11) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
C8 C9 C10 104.5(14) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 113.0(8) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.5(13) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 111.5 . . ?
C12 C13 H13B 111.5 . . ?
C12 C13 C14 101.2(17) . . ?
H13A C13 H13B 109.4 . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 121.0 . . ?
C17 C15 H15 121.0 . . ?
C17 C15 C16 117.9(6) . . ?
C15 C16 N3 118.2(5) . . ?
C15 C16 C18 122.0(6) . . ?
C18 C16 N3 119.7(5) . . ?
C15 C17 N2 118.9(5) . . ?
C19 C17 N2 118.9(5) . . ?
C19 C17 C15 122.1(6) . . ?
C16 C18 H18 121.4 . . ?
C20 C18 C16 117.2(6) . . ?
C20 C18 H18 121.4 . . ?
C17 C19 H19 121.2 . . ?
C20 C19 C17 117.6(6) . . ?
C20 C19 H19 121.2 . . ?
C18 C20 N5 119.6(6) . . ?
C19 C20 N5 117.4(5) . . ?
C19 C20 C18 122.9(6) . . ?
O2 C21 N5 119.7(6) . . ?
O2 C21 C23 123.8(7) . . ?
N5 C21 C23 116.5(5) . . ?
O1 C22 N5 120.4(6) . . ?
O1 C22 C24 123.5(5) . . ?
N5 C22 C24 116.1(6) . . ?
C25 C23 C21 120.0(6) . . ?
C25 C23 C26 120.4(6) . . ?
C26 C23 C21 119.6(6) . . ?
C26 C24 C22 119.7(5) . . ?
C27 C24 C22 119.7(6) . . ?
C27 C24 C26 120.6(6) . . ?
C23 C25 H25 119.7 . . ?
C23 C25 C28 120.6(6) . . ?
C28 C25 H25 119.7 . . ?
C23 C26 C24 122.1(6) . . ?
C23 C26 C29 119.0(6) . . ?
C24 C26 C29 118.9(5) . . ?
C24 C27 H27 120.0 . . ?
C24 C27 C30 120.0(6) . . ?
C30 C27 H27 120.0 . . ?
C25 C28 H28 119.9 . . ?
C31 C28 C25 120.3(7) . . ?
C31 C28 H28 119.9 . . ?
C31 C29 C26 119.7(6) . . ?
C31 C29 C32 121.1(6) . . ?
C32 C29 C26 119.2(6) . . ?
C27 C30 H30 120.0 . . ?
C32 C30 C27 120.1(6) . . ?
C32 C30 H30 120.0 . . ?
C28 C31 C29 119.9(6) . . ?
C28 C31 C33 119.9(7) . . ?
C29 C31 C33 120.2(6) . . ?
C29 C32 C34 119.6(6) . . ?
C30 C32 C29 121.3(6) . . ?
C30 C32 C34 119.1(6) . . ?
O4 C33 N6 121.5(7) . . ?
O4 C33 C31 121.1(7) . . ?
N6 C33 C31 117.4(7) . . ?
O3 C34 N6 121.4(7) . . ?
O3 C34 C32 121.1(7) . . ?
N6 C34 C32 117.5(6) . . ?
N6 C35 H35 103.3 . . ?
N6 C35 C38 108.0(13) . . ?
C36 C35 N6 113.5(14) . . ?
C36 C35 H35 103.3 . . ?
C36 C35 C38 123.0(14) . . ?
C38 C35 H35 103.3 . . ?
C35 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
C35 C36 C37 118.4(14) . . ?
H36A C36 H36B 107.1 . . ?
C37 C36 H36A 107.7 . . ?
C37 C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 107.1 . . ?
C35 C38 H38B 107.1 . . ?
H38A C38 H38B 106.8 . . ?
C39 C38 C35 121.1(14) . . ?
C39 C38 H38A 107.1 . . ?
C39 C38 H38B 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N7 C42 109.1(6) . . ?
C40 N7 C50 123.8(6) . . ?
C42 N7 C50 126.9(5) . . ?
C40 N8 C43 109.3(5) . . ?
C40 N8 C56 124.7(6) . . ?
C43 N8 C56 125.8(6) . . ?
C41 N9 C44 108.3(5) . . ?
C41 N9 C55 124.7(5) . . ?
C44 N9 C55 126.8(5) . . ?
C41 N10 C45 108.2(6) . . ?
C41 N10 C46 124.9(6) . . ?
C45 N10 C46 126.7(6) . . ?
C60 N11 C59 116.2(5) . . ?
C60 N11 C61 126.3(6) . . ?
C61 N11 C59 117.1(6) . . ?
C72 N12 C73 124.5(7) . . ?
C72 N12 C74 116.8(11) . . ?
C73 N12 C74 118.7(10) . . ?
N7 C40 N8 107.8(6) . . ?
N7 C40 H40 126.1 . . ?
N8 C40 H40 126.1 . . ?
N9 C41 H41 125.3 . . ?
N10 C41 N9 109.3(6) . . ?
N10 C41 H41 125.3 . . ?
N7 C42 H42 125.7 . . ?
C43 C42 N7 108.6(6) . . ?
C43 C42 H42 125.7 . . ?
N8 C43 H43 127.3 . . ?
C42 C43 N8 105.3(6) . . ?
C42 C43 H43 127.3 . . ?
N9 C44 H44 126.4 . . ?
C45 C44 N9 107.1(6) . . ?
C45 C44 H44 126.4 . . ?
N10 C45 H45 126.5 . . ?
C44 C45 N10 107.0(5) . . ?
C44 C45 H45 126.5 . . ?
N10 C46 H46A 108.2 . . ?
N10 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 N10 116.2(8) . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C46 C47 H47A 107.1 . . ?
C46 C47 H47B 107.1 . . ?
H47A C47 H47B 106.8 . . ?
C48 C47 C46 120.8(15) . . ?
C48 C47 H47A 107.1 . . ?
C48 C47 H47B 107.1 . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C47 C48 C49 115.2(18) . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 H50A 108.7 . . ?
N7 C50 H50B 108.7 . . ?
N7 C50 C51 114.0(6) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.0(8) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 107.5 . . ?
C51 C52 H52B 107.5 . . ?
C51 C52 C53 119.1(12) . . ?
H52A C52 H52B 107.0 . . ?
C53 C52 H52A 107.5 . . ?
C53 C52 H52B 107.5 . . ?
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 . . ?
C55 C54 H54 121.2 . . ?
C56 C54 H54 121.2 . . ?
C56 C54 C55 117.6(6) . . ?
C54 C55 N9 118.4(6) . . ?
C57 C55 N9 120.4(5) . . ?
C57 C55 C54 121.1(6) . . ?
C54 C56 N8 118.3(6) . . ?
C58 C56 N8 119.1(6) . . ?
C58 C56 C54 122.5(6) . . ?
C55 C57 H57 121.0 . . ?
C59 C57 C55 118.1(6) . . ?
C59 C57 H57 121.0 . . ?
C56 C58 H58 120.9 . . ?
C59 C58 C56 118.2(6) . . ?
C59 C58 H58 120.9 . . ?
C57 C59 N11 118.6(6) . . ?
C58 C59 N11 119.0(6) . . ?
C58 C59 C57 122.3(6) . . ?
O6 C60 N11 120.8(6) . . ?
O6 C60 C62 122.6(7) . . ?
N11 C60 C62 116.6(6) . . ?
O5 C61 N11 120.8(6) . . ?
O5 C61 C63 123.6(6) . . ?
N11 C61 C63 115.6(6) . . ?
C64 C62 C60 120.5(6) . . ?
C64 C62 C65 120.4(6) . . ?
C65 C62 C60 119.2(6) . . ?
C65 C63 C61 120.0(5) . . ?
C66 C63 C61 119.5(6) . . ?
C66 C63 C65 120.5(6) . . ?
C62 C64 H64 119.7 . . ?
C62 C64 C67 120.6(6) . . ?
C67 C64 H64 119.7 . . ?
C62 C65 C68 118.6(6) . . ?
C63 C65 C62 122.1(6) . . ?
C63 C65 C68 119.3(6) . . ?
C63 C66 H66 119.8 . . ?
C69 C66 C63 120.3(6) . . ?
C69 C66 H66 119.8 . . ?
C64 C67 H67 119.6 . . ?
C70 C67 C64 120.8(7) . . ?
C70 C67 H67 119.6 . . ?
C70 C68 C65 120.2(6) . . ?
C70 C68 C71 120.8(6) . . ?
C71 C68 C65 119.0(6) . . ?
C66 C69 H69 119.9 . . ?
C71 C69 C66 120.1(6) . . ?
C71 C69 H69 119.9 . . ?
C67 C70 C68 119.3(7) . . ?
C67 C70 C72 120.6(7) . . ?
C68 C70 C72 120.1(6) . . ?
C68 C71 C73 119.4(7) . . ?
C69 C71 C68 120.7(6) . . ?
C69 C71 C73 119.9(6) . . ?
O8 C72 N12 122.0(8) . . ?
O8 C72 C70 120.5(7) . . ?
N12 C72 C70 117.5(7) . . ?
O7 C73 N12 122.3(7) . . ?
O7 C73 C71 120.4(7) . . ?
N12 C73 C71 117.4(6) . . ?
N12 C74 H74 101.7 . . ?
N12 C74 C77 109.9(16) . . ?
C75 C74 N12 113(2) . . ?
C75 C74 H74 101.7 . . ?
C75 C74 C77 125.2(18) . . ?
C77 C74 H74 101.7 . . ?
C74 C75 H75A 107.3 . . ?
C74 C75 H75B 107.3 . . ?
C74 C75 C76 120.0(17) . . ?
H75A C75 H75B 106.9 . . ?
C76 C75 H75A 107.3 . . ?
C76 C75 H75B 107.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 106.0 . . ?
C74 C77 H77B 106.0 . . ?
H77A C77 H77B 106.3 . . ?
C78 C77 C74 125.4(18) . . ?
C78 C77 H77A 106.0 . . ?
C78 C77 H77B 106.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C22 C24 C26 176.4(6) . . . . ?
O1 C22 C24 C27 -3.5(9) . . . . ?
O2 C21 C23 C25 -2.8(10) . . . . ?
O2 C21 C23 C26 176.1(6) . . . . ?
N1 C3 C4 N2 -0.3(7) . . . . ?
N1 C11 C12 C13 -176.9(15) . . . . ?
N2 C17 C19 C20 -179.0(6) . . . . ?
N3 C5 C6 N4 -0.9(7) . . . . ?
N3 C16 C18 C20 -176.2(6) . . . . ?
N4 C7 C8 C9 169.5(10) . . . . ?
N5 C21 C23 C25 177.6(6) . . . . ?
N5 C21 C23 C26 -3.6(8) . . . . ?
N5 C22 C24 C26 -3.3(8) . . . . ?
N5 C22 C24 C27 176.8(5) . . . . ?
N6 C35 C36 C37 42(2) . . . . ?
N6 C35 C38 C39 -38(2) . . . . ?
C1 N1 C3 C4 1.1(7) . . . . ?
C1 N1 C11 C12 128.5(11) . . . . ?
C1 N2 C4 C3 -0.6(7) . . . . ?
C1 N2 C17 C15 25.7(9) . . . . ?
C1 N2 C17 C19 -154.6(6) . . . . ?
C2 N3 C5 C6 0.3(7) . . . . ?
C2 N3 C16 C15 -13.4(9) . . . . ?
C2 N3 C16 C18 164.4(6) . . . . ?
C2 N4 C6 C5 1.1(7) . . . . ?
C2 N4 C7 C8 -107.2(9) . . . . ?
C3 N1 C1 N2 -1.5(7) . . . . ?
C3 N1 C11 C12 -56.3(13) . . . . ?
C4 N2 C1 N1 1.3(7) . . . . ?
C4 N2 C17 C15 -150.1(6) . . . . ?
C4 N2 C17 C19 29.6(9) . . . . ?
C5 N3 C2 N4 0.4(7) . . . . ?
C5 N3 C16 C15 171.3(6) . . . . ?
C5 N3 C16 C18 -10.9(10) . . . . ?
C6 N4 C2 N3 -0.9(7) . . . . ?
C6 N4 C7 C8 73.4(10) . . . . ?
C7 N4 C2 N3 179.6(6) . . . . ?
C7 N4 C6 C5 -179.4(7) . . . . ?
C7 C8 C9 C10 179.1(11) . . . . ?
C11 N1 C1 N2 174.4(6) . . . . ?
C11 N1 C3 C4 -174.7(6) . . . . ?
C11 C12 C13 C14 89.2(19) . . . . ?
C15 C16 C18 C20 1.5(10) . . . . ?
C15 C17 C19 C20 0.6(10) . . . . ?
C16 N3 C2 N4 -175.7(5) . . . . ?
C16 N3 C5 C6 176.2(6) . . . . ?
C16 C15 C17 N2 -178.1(6) . . . . ?
C16 C15 C17 C19 2.3(10) . . . . ?
C16 C18 C20 N5 -179.9(6) . . . . ?
C16 C18 C20 C19 1.7(10) . . . . ?
C17 N2 C1 N1 -175.1(5) . . . . ?
C17 N2 C4 C3 175.7(6) . . . . ?
C17 C15 C16 N3 174.3(6) . . . . ?
C17 C15 C16 C18 -3.4(10) . . . . ?
C17 C19 C20 N5 178.9(6) . . . . ?
C17 C19 C20 C18 -2.7(10) . . . . ?
C20 N5 C21 O2 -3.1(9) . . . . ?
C20 N5 C21 C23 176.5(5) . . . . ?
C20 N5 C22 O1 7.2(8) . . . . ?
C20 N5 C22 C24 -173.1(5) . . . . ?
C21 N5 C20 C18 77.6(8) . . . . ?
C21 N5 C20 C19 -103.9(7) . . . . ?
C21 N5 C22 O1 -179.7(6) . . . . ?
C21 N5 C22 C24 0.0(8) . . . . ?
C21 C23 C25 C28 179.9(6) . . . . ?
C21 C23 C26 C24 0.4(9) . . . . ?
C21 C23 C26 C29 -178.5(5) . . . . ?
C22 N5 C20 C18 -108.6(7) . . . . ?
C22 N5 C20 C19 69.8(8) . . . . ?
C22 N5 C21 O2 -176.3(6) . . . . ?
C22 N5 C21 C23 3.3(9) . . . . ?
C22 C24 C26 C23 3.1(8) . . . . ?
C22 C24 C26 C29 -177.9(5) . . . . ?
C22 C24 C27 C30 179.5(5) . . . . ?
C23 C25 C28 C31 -1.1(11) . . . . ?
C23 C26 C29 C31 -1.7(9) . . . . ?
C23 C26 C29 C32 177.5(5) . . . . ?
C24 C26 C29 C31 179.3(6) . . . . ?
C24 C26 C29 C32 -1.5(8) . . . . ?
C24 C27 C30 C32 -1.7(9) . . . . ?
C25 C23 C26 C24 179.3(6) . . . . ?
C25 C23 C26 C29 0.4(9) . . . . ?
C25 C28 C31 C29 -0.3(10) . . . . ?
C25 C28 C31 C33 -179.5(7) . . . . ?
C26 C23 C25 C28 1.0(10) . . . . ?
C26 C24 C27 C30 -0.3(9) . . . . ?
C26 C29 C31 C28 1.6(9) . . . . ?
C26 C29 C31 C33 -179.1(6) . . . . ?
C26 C29 C32 C30 -0.5(9) . . . . ?
C26 C29 C32 C34 -178.9(6) . . . . ?
C27 C24 C26 C23 -177.0(5) . . . . ?
C27 C24 C26 C29 1.9(8) . . . . ?
C27 C30 C32 C29 2.2(9) . . . . ?
C27 C30 C32 C34 -179.5(6) . . . . ?
C28 C31 C33 O4 -1.9(12) . . . . ?
C28 C31 C33 N6 177.7(7) . . . . ?
C29 C31 C33 O4 178.9(7) . . . . ?
C29 C31 C33 N6 -1.5(11) . . . . ?
C29 C32 C34 O3 177.6(7) . . . . ?
C29 C32 C34 N6 -2.5(10) . . . . ?
C30 C32 C34 O3 -0.8(11) . . . . ?
C30 C32 C34 N6 179.1(7) . . . . ?
C31 C29 C32 C30 178.6(6) . . . . ?
C31 C29 C32 C34 0.3(9) . . . . ?
C32 C29 C31 C28 -177.5(6) . . . . ?
C32 C29 C31 C33 1.7(10) . . . . ?
C33 N6 C34 O3 -177.3(8) . . . . ?
C33 N6 C34 C32 2.8(12) . . . . ?
C33 N6 C35 C36 -113.3(14) . . . . ?
C33 N6 C35 C38 106.8(12) . . . . ?
C34 N6 C33 O4 178.7(8) . . . . ?
C34 N6 C33 C31 -0.8(12) . . . . ?
C34 N6 C35 C36 65.8(18) . . . . ?
C34 N6 C35 C38 -74.1(14) . . . . ?
C35 N6 C33 O4 -2.2(15) . . . . ?
C35 N6 C33 C31 178.2(11) . . . . ?
C35 N6 C34 O3 3.7(15) . . . . ?
C35 N6 C34 C32 -176.3(11) . . . . ?
C36 C35 C38 C39 -172.8(16) . . . . ?
C38 C35 C36 C37 175.6(13) . . . . ?
O5 C61 C63 C65 -176.8(6) . . . . ?
O5 C61 C63 C66 2.4(9) . . . . ?
O6 C60 C62 C64 1.4(10) . . . . ?
O6 C60 C62 C65 -177.6(6) . . . . ?
N7 C42 C43 N8 -0.1(7) . . . . ?
N7 C50 C51 C52 170.7(10) . . . . ?
N8 C56 C58 C59 178.7(6) . . . . ?
N9 C44 C45 N10 0.3(7) . . . . ?
N9 C55 C57 C59 175.5(6) . . . . ?
N10 C46 C47 C48 51(2) . . . . ?
N11 C60 C62 C64 -177.8(6) . . . . ?
N11 C60 C62 C65 3.1(8) . . . . ?
N11 C61 C63 C65 1.6(8) . . . . ?
N11 C61 C63 C66 -179.2(5) . . . . ?
N12 C74 C75 C76 30(3) . . . . ?
N12 C74 C77 C78 -35(3) . . . . ?
C40 N7 C42 C43 -0.3(8) . . . . ?
C40 N7 C50 C51 -121.8(8) . . . . ?
C40 N8 C43 C42 0.4(7) . . . . ?
C40 N8 C56 C54 -24.4(10) . . . . ?
C40 N8 C56 C58 155.6(7) . . . . ?
C41 N9 C44 C45 -0.5(8) . . . . ?
C41 N9 C55 C54 11.0(10) . . . . ?
C41 N9 C55 C57 -166.7(7) . . . . ?
C41 N10 C45 C44 -0.1(8) . . . . ?
C41 N10 C46 C47 96.5(13) . . . . ?
C42 N7 C40 N8 0.6(7) . . . . ?
C42 N7 C50 C51 63.1(10) . . . . ?
C43 N8 C40 N7 -0.6(7) . . . . ?
C43 N8 C56 C54 149.8(7) . . . . ?
C43 N8 C56 C58 -30.3(10) . . . . ?
C44 N9 C41 N10 0.4(8) . . . . ?
C44 N9 C55 C54 -174.1(6) . . . . ?
C44 N9 C55 C57 8.2(10) . . . . ?
C45 N10 C41 N9 -0.2(8) . . . . ?
C45 N10 C46 C47 -89.2(13) . . . . ?
C46 N10 C41 N9 174.9(7) . . . . ?
C46 N10 C45 C44 -175.1(7) . . . . ?
C46 C47 C48 C49 178.4(15) . . . . ?
C50 N7 C40 N8 -175.3(6) . . . . ?
C50 N7 C42 C43 175.4(6) . . . . ?
C50 C51 C52 C53 -174.3(13) . . . . ?
C54 C55 C57 C59 -2.2(10) . . . . ?
C54 C56 C58 C59 -1.4(11) . . . . ?
C55 N9 C41 N10 176.1(6) . . . . ?
C55 N9 C44 C45 -176.1(6) . . . . ?
C55 C54 C56 N8 178.1(6) . . . . ?
C55 C54 C56 C58 -1.8(11) . . . . ?
C55 C57 C59 N11 -179.7(6) . . . . ?
C55 C57 C59 C58 -1.2(11) . . . . ?
C56 N8 C40 N7 174.3(6) . . . . ?
C56 N8 C43 C42 -174.5(6) . . . . ?
C56 C54 C55 N9 -174.1(6) . . . . ?
C56 C54 C55 C57 3.6(10) . . . . ?
C56 C58 C59 N11 -178.5(6) . . . . ?
C56 C58 C59 C57 2.9(11) . . . . ?
C59 N11 C60 O6 1.8(9) . . . . ?
C59 N11 C60 C62 -179.0(5) . . . . ?
C59 N11 C61 O5 -4.9(9) . . . . ?
C59 N11 C61 C63 176.6(5) . . . . ?
C60 N11 C59 C57 -75.7(8) . . . . ?
C60 N11 C59 C58 105.7(7) . . . . ?
C60 N11 C61 O5 -178.4(6) . . . . ?
C60 N11 C61 C63 3.2(9) . . . . ?
C60 C62 C64 C67 179.1(6) . . . . ?
C60 C62 C65 C63 1.3(9) . . . . ?
C60 C62 C65 C68 -179.4(5) . . . . ?
C61 N11 C59 C57 110.2(7) . . . . ?
C61 N11 C59 C58 -68.4(8) . . . . ?
C61 N11 C60 O6 175.3(6) . . . . ?
C61 N11 C60 C62 -5.5(9) . . . . ?
C61 C63 C65 C62 -3.7(9) . . . . ?
C61 C63 C65 C68 177.0(5) . . . . ?
C61 C63 C66 C69 -178.4(5) . . . . ?
C62 C64 C67 C70 -0.5(11) . . . . ?
C62 C65 C68 C70 1.0(9) . . . . ?
C62 C65 C68 C71 -177.8(6) . . . . ?
C63 C65 C68 C70 -179.6(6) . . . . ?
C63 C65 C68 C71 1.6(9) . . . . ?
C63 C66 C69 C71 1.3(9) . . . . ?
C64 C62 C65 C63 -177.8(6) . . . . ?
C64 C62 C65 C68 1.5(9) . . . . ?
C64 C67 C70 C68 3.0(11) . . . . ?
C64 C67 C70 C72 -177.3(7) . . . . ?
C65 C62 C64 C67 -1.8(10) . . . . ?
C65 C63 C66 C69 0.8(9) . . . . ?
C65 C68 C70 C67 -3.2(10) . . . . ?
C65 C68 C70 C72 177.0(7) . . . . ?
C65 C68 C71 C69 0.6(9) . . . . ?
C65 C68 C71 C73 -178.3(6) . . . . ?
C66 C63 C65 C62 177.1(6) . . . . ?
C66 C63 C65 C68 -2.2(9) . . . . ?
C66 C69 C71 C68 -2.0(10) . . . . ?
C66 C69 C71 C73 176.9(6) . . . . ?
C67 C70 C72 O8 2.6(13) . . . . ?
C67 C70 C72 N12 -179.5(8) . . . . ?
C68 C70 C72 O8 -177.7(8) . . . . ?
C68 C70 C72 N12 0.3(12) . . . . ?
C68 C71 C73 O7 -177.7(8) . . . . ?
C68 C71 C73 N12 2.3(11) . . . . ?
C69 C71 C73 O7 3.3(12) . . . . ?
C69 C71 C73 N12 -176.6(8) . . . . ?
C70 C68 C71 C69 -178.2(6) . . . . ?
C70 C68 C71 C73 2.8(10) . . . . ?
C71 C68 C70 C67 175.6(6) . . . . ?
C71 C68 C70 C72 -4.2(10) . . . . ?
C72 N12 C73 O7 173.5(10) . . . . ?
C72 N12 C73 C71 -6.6(14) . . . . ?
C72 N12 C74 C75 -110.2(18) . . . . ?
C72 N12 C74 C77 105.1(17) . . . . ?
C73 N12 C72 O8 -176.8(10) . . . . ?
C73 N12 C72 C70 5.3(15) . . . . ?
C73 N12 C74 C75 71(2) . . . . ?
C73 N12 C74 C77 -73(2) . . . . ?
C74 N12 C72 O8 5.0(19) . . . . ?
C74 N12 C72 C70 -172.9(14) . . . . ?
C74 N12 C73 O7 -8.3(19) . . . . ?
C74 N12 C73 C71 171.6(14) . . . . ?
C75 C74 C77 C78 -175(2) . . . . ?
C77 C74 C75 C76 168.6(19) . . . . ?


_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_str2296_auto
_database_code_depnum_ccdc_archive 'CCDC 2387768'
loop_
_audit_author_name
_audit_author_address
'Macarena Poyatos Lorenzo'
;Jaume I University
Spain
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        'complex 7'
_chemical_formula_moiety         'C39 H39 Br3 N6 O4 Pd, C H3 Cl2'
_chemical_formula_sum            'C40 H42 Br3 Cl2 N6 O4 Pd'
_chemical_formula_weight         1087.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Pd Br Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.0685(6)
_cell_length_b                   27.3218(10)
_cell_length_c                   14.8974(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.129(5)
_cell_angle_gamma                90
_cell_volume                     4230.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    270(5)
_cell_measurement_theta_max      70.0020
_cell_measurement_theta_min      4.1780
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.169
_exptl_absorpt_coefficient_mu    8.412
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2164
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 16 -4 0.0164
-1 -15 5 0.0189
7 -2 -5 0.1642
0 0 -9 0.0191
0 0 9 0.0010
-7 -1 5 0.1468
0 -13 -6 0.0194

_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3464 15.6891 -4.0431 -0.5774 -0.3968 0.7136
-0.5233 -15.4310 4.6622 0.6458 0.4439 -0.6212
6.9982 -1.7748 -5.0654 -0.5624 -0.3874 -0.7305
0.2437 -0.2885 -9.1909 0.0781 -0.9869 0.1411
-0.0731 -0.1071 9.1175 -0.0776 0.9818 -0.1733
-7.0553 -0.6364 4.9311 0.6694 0.3642 0.6475
-0.0015 -13.0202 -5.9920 0.5990 -0.6862 -0.3791

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22366
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  38.20   0.30   10.00    --  -41.25  19.00 -90.00  144
  2  ω     -5.00  38.20   0.30   10.00    --  -41.25  19.00  30.00  144
  3  ω     -5.00  38.20   0.30   10.00    --  -41.25  19.00 -30.00  144
  4  ω     -5.00  38.20   0.30   10.00    --  -41.25  19.00-120.00  144
  5  ω     -5.00  38.20   0.30   10.00    --  -41.25  19.00 -60.00  144
  6  ω     -5.00  38.20   0.30   10.00    --  -41.25  19.00-180.00  144
  7  ω    103.00 178.00   0.30   26.00    --  102.61  77.00 -30.00  250
  8  ω     30.00  72.00   0.30   26.00    --  102.61 -45.00-150.00  140
  9  ω     26.00  56.00   0.30   26.00    --  102.61 -30.00 -90.00  100
 10  ω     31.00 112.00   0.30   26.00    --  102.61-125.00 150.00  270
 11  ω     26.00  56.00   0.30   26.00    --  102.61 -30.00-120.00  100
 12  ω     30.00  93.00   0.30   26.00    --  102.61 -61.00 -60.00  210
 13  ω     77.00 176.00   0.30   26.00    --  102.61  45.00  60.00  330
 14  ω     30.00  72.00   0.30   26.00    --  102.61 -45.00 -60.00  140
 15  ω     26.00  56.00   0.30   26.00    --  102.61 -30.00 -30.00  100
 16  ω     26.00 126.20   0.30   26.00    --  102.61 -77.00 150.00  334
 17  ω     -5.00  26.20   0.30   10.00    --  -41.25  19.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0979742000
_diffrn_orient_matrix_UB_12      -0.0414880000
_diffrn_orient_matrix_UB_13      -0.0097897000
_diffrn_orient_matrix_UB_21      0.0235206000
_diffrn_orient_matrix_UB_22      0.0030369000
_diffrn_orient_matrix_UB_23      0.1079071000
_diffrn_orient_matrix_UB_31      -0.1087967000
_diffrn_orient_matrix_UB_32      0.0380710000
_diffrn_orient_matrix_UB_33      -0.0194362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4589
_reflns_number_total             7471
_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       'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     475
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.012
_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)+(0.1333P)²+4.6854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2549
_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, All Cl(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11)
Uanis(C13) = Uanis(C14) = Uanis(C15)
Uanis(C37) = Uanis(C36) = Uanis(C35) = Uanis(C38) = Uanis(C39)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B)
4.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C25(H25), C27(H27),
 C28(H28), C30(H30)
4.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
4.f Idealised tetrahedral OH refined as rotating group:
 Cl2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.72557(7) 0.17064(2) 0.43088(4) 0.0601(2) Uani 1 1 d . . . . .
Br1 Br 0.51521(12) 0.17583(5) 0.30155(8) 0.0863(4) Uani 1 1 d . . . . .
Br2 Br 0.72729(16) 0.07705(4) 0.41649(11) 0.1101(5) Uani 1 1 d . . . . .
Br3 Br 0.93408(10) 0.17195(4) 0.56357(7) 0.0756(3) Uani 1 1 d . . . . .
O1 O 0.9408(6) 0.3865(2) 0.5564(5) 0.0752(17) Uani 1 1 d . . . . .
O2 O 0.5230(7) 0.4010(3) 0.3665(6) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.5626(6) 0.6558(2) 0.4369(5) 0.0766(17) Uani 1 1 d . . . . .
O4 O 0.9724(7) 0.6388(2) 0.6442(5) 0.0778(17) Uani 1 1 d . . . . .
N1 N 0.8675(8) 0.1726(3) 0.2753(5) 0.0709(19) Uani 1 1 d . . . . .
N2 N 0.8216(7) 0.2402(3) 0.3252(5) 0.0636(16) Uani 1 1 d . . . . .
N3 N 0.6244(6) 0.2277(3) 0.5512(5) 0.0579(15) Uani 1 1 d . . . . .
N4 N 0.5851(7) 0.1548(3) 0.5847(5) 0.0641(17) Uani 1 1 d . . . . .
N5 N 0.7302(7) 0.3934(3) 0.4669(5) 0.0639(16) Uani 1 1 d . . . . .
N6 N 0.7678(7) 0.6488(3) 0.5404(6) 0.0693(18) Uani 1 1 d . . . . .
C1 C 0.6357(8) 0.1809(3) 0.5308(6) 0.0589(19) Uani 1 1 d . . . . .
C2 C 0.8138(9) 0.1915(4) 0.3343(6) 0.067(2) Uani 1 1 d . . . . .
C3 C 0.7220(8) 0.2424(3) 0.4385(6) 0.0610(19) Uani 1 1 d . . . . .
C4 C 0.5429(9) 0.1870(4) 0.6420(6) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.504062 0.178134 0.685933 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5688(8) 0.2319(4) 0.6219(6) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.553068 0.260718 0.649360 0.078 Uiso 1 1 calc R U . . .
C6 C 0.9044(9) 0.2091(4) 0.2266(7) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.941681 0.204780 0.179984 0.090 Uiso 1 1 calc R U . . .
C7 C 0.8766(8) 0.2525(4) 0.2588(6) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.891545 0.283690 0.239983 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5688(17) 0.1004(5) 0.5832(11) 0.125(2) Uani 1 1 d . . . . .
H8A H 0.487949 0.092583 0.591746 0.149 Uiso 1 1 calc R U . . .
H8B H 0.564834 0.087932 0.521235 0.149 Uiso 1 1 calc R U . . .
C9 C 0.6755(16) 0.0756(5) 0.6590(11) 0.125(2) Uani 1 1 d . . . . .
H9A H 0.687562 0.089520 0.721423 0.149 Uiso 1 1 calc R U . . .
H9B H 0.755544 0.077947 0.646290 0.149 Uiso 1 1 calc R U . . .
C10 C 0.6223(16) 0.0152(5) 0.6518(11) 0.125(2) Uani 1 1 d . . . . .
H10A H 0.541633 0.013790 0.663831 0.149 Uiso 1 1 calc R U . . .
H10B H 0.607900 0.002434 0.588229 0.149 Uiso 1 1 calc R U . . .
C11 C 0.7088(16) -0.0112(5) 0.7150(11) 0.125(2) Uani 1 1 d . . . . .
H11A H 0.679732 -0.044481 0.711151 0.187 Uiso 1 1 calc R U . . .
H11B H 0.788188 -0.009912 0.702413 0.187 Uiso 1 1 calc R U . . .
H11C H 0.722106 0.001412 0.777805 0.187 Uiso 1 1 calc R U . . .
C12 C 0.8992(12) 0.1204(4) 0.2681(9) 0.090(3) Uani 1 1 d . . . . .
H12A H 0.896966 0.113224 0.203810 0.108 Uiso 1 1 calc R U . . .
H12B H 0.836387 0.099751 0.281833 0.108 Uiso 1 1 calc R U . . .
C13 C 1.0303(17) 0.1103(6) 0.3381(18) 0.184(6) Uani 1 1 d . . . . .
H13A H 1.016682 0.106728 0.398674 0.221 Uiso 1 1 calc R U . . .
H13B H 1.050072 0.077635 0.321460 0.221 Uiso 1 1 calc R U . . .
C14 C 1.1365(17) 0.1330(6) 0.3594(18) 0.184(6) Uani 1 1 d . . . . .
H14A H 1.115254 0.166127 0.372281 0.221 Uiso 1 1 calc R U . . .
H14B H 1.152105 0.134950 0.299241 0.221 Uiso 1 1 calc R U . . .
C15 C 1.2581(15) 0.1253(6) 0.4268(17) 0.184(6) Uani 1 1 d . . . . .
H15A H 1.315356 0.150662 0.421566 0.276 Uiso 1 1 calc R U . . .
H15B H 1.252761 0.125760 0.489711 0.276 Uiso 1 1 calc R U . . .
H15C H 1.290197 0.094088 0.415511 0.276 Uiso 1 1 calc R U . . .
C16 C 0.6724(7) 0.2632(3) 0.5026(6) 0.0577(18) Uani 1 1 d . . . . .
C17 C 0.7719(8) 0.2700(3) 0.3834(6) 0.0627(19) Uani 1 1 d . . . . .
C18 C 0.6722(8) 0.3140(3) 0.5123(6) 0.0598(19) Uani 1 1 d . . . . .
H18 H 0.639812 0.329086 0.555128 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7729(8) 0.3209(3) 0.3895(6) 0.0601(18) Uani 1 1 d . . . . .
H19 H 0.805401 0.340353 0.351905 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7231(8) 0.3406(3) 0.4544(6) 0.0610(18) Uani 1 1 d . . . . .
C21 C 0.6197(9) 0.4211(3) 0.4178(7) 0.070(2) Uani 1 1 d . . . . .
C22 C 0.8485(8) 0.4125(3) 0.5228(6) 0.0605(18) Uani 1 1 d . . . . .
C23 C 0.6298(8) 0.4745(3) 0.4326(6) 0.0632(19) Uani 1 1 d . . . . .
C24 C 0.8515(8) 0.4664(3) 0.5399(6) 0.0578(17) Uani 1 1 d . . . . .
C25 C 0.5275(9) 0.5050(4) 0.3864(7) 0.072(2) Uani 1 1 d . . . . .
H25 H 0.451524 0.491430 0.345378 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7441(8) 0.4955(3) 0.4946(6) 0.0578(17) Uani 1 1 d . . . . .
C27 C 0.9634(8) 0.4870(3) 0.5993(7) 0.067(2) Uani 1 1 d . . . . .
H27 H 1.034775 0.467350 0.628732 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5347(8) 0.5546(4) 0.3993(7) 0.072(2) Uani 1 1 d . . . . .
H28 H 0.464817 0.574097 0.366011 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7522(8) 0.5458(3) 0.5101(6) 0.0550(17) Uani 1 1 d . . . . .
C30 C 0.9702(8) 0.5376(3) 0.6157(7) 0.067(2) Uani 1 1 d . . . . .
H30 H 1.046026 0.551576 0.656072 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6451(8) 0.5760(3) 0.4613(6) 0.0593(18) Uani 1 1 d . . . . .
C32 C 0.8656(8) 0.5664(3) 0.5723(6) 0.0593(18) Uani 1 1 d . . . . .
C33 C 0.6539(9) 0.6295(3) 0.4777(6) 0.0635(19) Uani 1 1 d . . . . .
C34 C 0.8747(8) 0.6211(3) 0.5904(6) 0.0605(18) Uani 1 1 d . . . . .
C35 C 0.7781(16) 0.7033(5) 0.5554(12) 0.122(2) Uani 1 1 d . . . . .
H35 H 0.868178 0.703171 0.597902 0.147 Uiso 1 1 calc R U . . .
C36 C 0.7287(16) 0.7210(5) 0.6234(11) 0.122(2) Uani 1 1 d . . . . .
H36A H 0.649369 0.737344 0.586374 0.147 Uiso 1 1 calc R U . . .
H36B H 0.787571 0.746863 0.655912 0.147 Uiso 1 1 calc R U . . .
C37 C 0.6988(16) 0.6964(5) 0.6976(11) 0.122(2) Uani 1 1 d . . . . .
H37A H 0.643031 0.669208 0.671086 0.183 Uiso 1 1 calc R U . . .
H37B H 0.656434 0.718705 0.726913 0.183 Uiso 1 1 calc R U . . .
H37C H 0.776700 0.684789 0.744785 0.183 Uiso 1 1 calc R U . . .
C38 C 0.8005(16) 0.7298(5) 0.4786(11) 0.122(2) Uani 1 1 d . . . . .
H38A H 0.719512 0.745663 0.443754 0.147 Uiso 1 1 calc R U . . .
H38B H 0.860035 0.755828 0.509218 0.147 Uiso 1 1 calc R U . . .
C39 C 0.8459(15) 0.7102(5) 0.4078(11) 0.122(2) Uani 1 1 d . . . . .
H39A H 0.816724 0.730391 0.351603 0.183 Uiso 1 1 calc R U . . .
H39B H 0.813384 0.677612 0.391964 0.183 Uiso 1 1 calc R U . . .
H39C H 0.938242 0.709513 0.431883 0.183 Uiso 1 1 calc R U . . .
Cl1 Cl 1.2590(6) 0.0729(2) 0.6821(6) 0.221(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0374(11) 0.0211(3) 0.6618(8) 0.260(4) Uani 1 1 d . . . . .
H2 H 0.979519 0.039993 0.660992 0.391 Uiso 1 1 calc R U . . .
C40 C 1.1238(16) 0.0453(6) 0.6036(11) 0.130(5) Uani 1 1 d . . . . .
H40A H 1.072839 0.069409 0.558570 0.157 Uiso 1 1 calc R U . . .
H40B H 1.149110 0.020088 0.567889 0.157 Uiso 1 1 calc R U . . .


_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 2.4629(13) . ?
Pd1 Br2 2.5667(13) . ?
Pd1 Br3 2.4688(12) . ?
Pd1 C1 2.074(8) . ?
Pd1 C2 2.077(9) . ?
Pd1 C3 1.964(9) . ?
O1 C22 1.202(10) . ?
O2 C21 1.211(11) . ?
O3 C33 1.218(11) . ?
O4 C34 1.204(10) . ?
N1 C2 1.324(11) . ?
N1 C6 1.376(13) . ?
N1 C12 1.480(13) . ?
N2 C2 1.343(12) . ?
N2 C7 1.371(11) . ?
N2 C17 1.430(11) . ?
N3 C1 1.331(11) . ?
N3 C5 1.396(10) . ?
N3 C16 1.419(10) . ?
N4 C1 1.333(11) . ?
N4 C4 1.414(12) . ?
N4 C8 1.496(15) . ?
N5 C20 1.452(11) . ?
N5 C21 1.410(11) . ?
N5 C22 1.389(11) . ?
N6 C33 1.389(12) . ?
N6 C34 1.386(11) . ?
N6 C35 1.506(16) . ?
C3 C16 1.377(12) . ?
C3 C17 1.364(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.318(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.352(14) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.487(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.743(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.304(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.49(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.27(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.39(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.394(12) . ?
C17 C19 1.392(12) . ?
C18 H18 0.9300 . ?
C18 C20 1.388(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(13) . ?
C21 C23 1.475(13) . ?
C22 C24 1.495(12) . ?
C23 C25 1.385(12) . ?
C23 C26 1.406(12) . ?
C24 C26 1.395(12) . ?
C24 C27 1.370(12) . ?
C25 H25 0.9300 . ?
C25 C28 1.365(13) . ?
C26 C29 1.392(12) . ?
C27 H27 0.9300 . ?
C27 C30 1.403(13) . ?
C28 H28 0.9300 . ?
C28 C31 1.383(12) . ?
C29 C31 1.421(12) . ?
C29 C32 1.397(12) . ?
C30 H30 0.9300 . ?
C30 C32 1.365(12) . ?
C31 C33 1.481(13) . ?
C32 C34 1.515(12) . ?
C35 H35 0.9800 . ?
C35 C36 1.392(18) . ?
C35 C38 1.446(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.427(18) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.420(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Cl1 C40 1.723(16) . ?
Cl2 H2 0.8200 . ?
Cl2 C40 1.635(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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 91.38(5) . . ?
Br1 Pd1 Br3 175.65(5) . . ?
Br3 Pd1 Br2 92.84(5) . . ?
C1 Pd1 Br1 89.8(2) . . ?
C1 Pd1 Br2 102.3(2) . . ?
C1 Pd1 Br3 88.3(2) . . ?
C1 Pd1 C2 156.4(4) . . ?
C2 Pd1 Br1 89.2(3) . . ?
C2 Pd1 Br2 101.3(3) . . ?
C2 Pd1 Br3 91.0(3) . . ?
C3 Pd1 Br1 87.5(2) . . ?
C3 Pd1 Br2 178.6(2) . . ?
C3 Pd1 Br3 88.3(2) . . ?
C3 Pd1 C1 78.5(3) . . ?
C3 Pd1 C2 77.9(4) . . ?
C2 N1 C6 110.4(8) . . ?
C2 N1 C12 126.6(8) . . ?
C6 N1 C12 122.7(8) . . ?
C2 N2 C7 112.0(8) . . ?
C2 N2 C17 116.9(7) . . ?
C7 N2 C17 131.0(8) . . ?
C1 N3 C5 110.6(7) . . ?
C1 N3 C16 117.3(7) . . ?
C5 N3 C16 132.0(8) . . ?
C1 N4 C4 109.0(7) . . ?
C1 N4 C8 126.6(9) . . ?
C4 N4 C8 124.4(9) . . ?
C21 N5 C20 117.8(7) . . ?
C22 N5 C20 116.6(7) . . ?
C22 N5 C21 125.5(8) . . ?
C33 N6 C35 118.7(9) . . ?
C34 N6 C33 124.4(8) . . ?
C34 N6 C35 117.0(9) . . ?
N3 C1 Pd1 113.5(6) . . ?
N3 C1 N4 106.6(7) . . ?
N4 C1 Pd1 139.9(7) . . ?
N1 C2 Pd1 141.1(7) . . ?
N1 C2 N2 105.1(8) . . ?
N2 C2 Pd1 113.7(6) . . ?
C16 C3 Pd1 118.2(6) . . ?
C17 C3 Pd1 119.8(7) . . ?
C17 C3 C16 121.9(9) . . ?
N4 C4 H4 126.3 . . ?
C5 C4 N4 107.5(8) . . ?
C5 C4 H4 126.3 . . ?
N3 C5 H5 126.8 . . ?
C4 C5 N3 106.3(8) . . ?
C4 C5 H5 126.8 . . ?
N1 C6 H6 126.1 . . ?
C7 C6 N1 107.7(8) . . ?
C7 C6 H6 126.1 . . ?
N2 C7 H7 127.7 . . ?
C6 C7 N2 104.6(9) . . ?
C6 C7 H7 127.7 . . ?
N4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 N4 112.3(12) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C8 C9 C10 102.8(12) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.3(14) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
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 . . ?
N1 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
N1 C12 C13 109.0(10) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13A 104.1 . . ?
C12 C13 H13B 104.1 . . ?
H13A C13 H13B 105.5 . . ?
C14 C13 C12 133(2) . . ?
C14 C13 H13A 104.1 . . ?
C14 C13 H13B 104.1 . . ?
C13 C14 H14A 103.8 . . ?
C13 C14 H14B 103.8 . . ?
C13 C14 C15 133(2) . . ?
H14A C14 H14B 105.4 . . ?
C15 C14 H14A 103.8 . . ?
C15 C14 H14B 103.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 N3 112.3(8) . . ?
C3 C16 C18 119.9(8) . . ?
C18 C16 N3 127.8(8) . . ?
C3 C17 N2 111.6(8) . . ?
C3 C17 C19 120.6(8) . . ?
C19 C17 N2 127.8(8) . . ?
C16 C18 H18 121.9 . . ?
C20 C18 C16 116.3(8) . . ?
C20 C18 H18 121.9 . . ?
C17 C19 H19 121.9 . . ?
C20 C19 C17 116.2(8) . . ?
C20 C19 H19 121.9 . . ?
C18 C20 N5 117.2(8) . . ?
C19 C20 N5 117.6(8) . . ?
C19 C20 C18 125.2(8) . . ?
O2 C21 N5 120.4(9) . . ?
O2 C21 C23 123.2(8) . . ?
N5 C21 C23 116.4(8) . . ?
O1 C22 N5 121.2(8) . . ?
O1 C22 C24 123.1(8) . . ?
N5 C22 C24 115.7(7) . . ?
C25 C23 C21 121.0(8) . . ?
C25 C23 C26 118.5(8) . . ?
C26 C23 C21 120.5(8) . . ?
C26 C24 C22 120.9(8) . . ?
C27 C24 C22 118.4(8) . . ?
C27 C24 C26 120.6(8) . . ?
C23 C25 H25 119.0 . . ?
C28 C25 C23 122.0(9) . . ?
C28 C25 H25 119.0 . . ?
C24 C26 C23 120.6(8) . . ?
C29 C26 C23 120.3(8) . . ?
C29 C26 C24 119.1(8) . . ?
C24 C27 H27 120.1 . . ?
C24 C27 C30 119.9(8) . . ?
C30 C27 H27 120.1 . . ?
C25 C28 H28 119.7 . . ?
C25 C28 C31 120.6(8) . . ?
C31 C28 H28 119.7 . . ?
C26 C29 C31 119.6(8) . . ?
C26 C29 C32 120.0(8) . . ?
C32 C29 C31 120.4(8) . . ?
C27 C30 H30 120.0 . . ?
C32 C30 C27 120.1(8) . . ?
C32 C30 H30 120.0 . . ?
C28 C31 C29 119.1(8) . . ?
C28 C31 C33 121.4(8) . . ?
C29 C31 C33 119.5(8) . . ?
C29 C32 C34 120.4(8) . . ?
C30 C32 C29 120.2(8) . . ?
C30 C32 C34 119.4(8) . . ?
O3 C33 N6 121.2(9) . . ?
O3 C33 C31 120.3(8) . . ?
N6 C33 C31 118.6(8) . . ?
O4 C34 N6 123.0(8) . . ?
O4 C34 C32 120.3(8) . . ?
N6 C34 C32 116.8(7) . . ?
N6 C35 H35 95.7 . . ?
C36 C35 N6 115.0(11) . . ?
C36 C35 H35 95.7 . . ?
C36 C35 C38 128.3(13) . . ?
C38 C35 N6 113.7(11) . . ?
C38 C35 H35 95.7 . . ?
C35 C36 H36A 104.5 . . ?
C35 C36 H36B 104.5 . . ?
C35 C36 C37 130.9(13) . . ?
H36A C36 H36B 105.7 . . ?
C37 C36 H36A 104.5 . . ?
C37 C36 H36B 104.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 105.6 . . ?
C35 C38 H38B 105.6 . . ?
H38A C38 H38B 106.1 . . ?
C39 C38 C35 127.0(13) . . ?
C39 C38 H38A 105.6 . . ?
C39 C38 H38B 105.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 Cl2 H2 109.5 . . ?
Cl1 C40 H40A 109.6 . . ?
Cl1 C40 H40B 109.6 . . ?
Cl2 C40 Cl1 110.3(10) . . ?
Cl2 C40 H40A 109.6 . . ?
Cl2 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C3 C16 N3 -3.0(10) . . . . ?
Pd1 C3 C16 C18 177.9(6) . . . . ?
Pd1 C3 C17 N2 0.1(10) . . . . ?
Pd1 C3 C17 C19 -178.5(6) . . . . ?
O1 C22 C24 C26 176.0(8) . . . . ?
O1 C22 C24 C27 -2.2(13) . . . . ?
O2 C21 C23 C25 -1.0(16) . . . . ?
O2 C21 C23 C26 178.8(10) . . . . ?
N1 C6 C7 N2 -1.0(10) . . . . ?
N1 C12 C13 C14 -45(3) . . . . ?
N2 C17 C19 C20 -177.4(8) . . . . ?
N3 C16 C18 C20 -178.7(8) . . . . ?
N4 C4 C5 N3 1.1(10) . . . . ?
N4 C8 C9 C10 172.2(12) . . . . ?
N5 C21 C23 C25 178.9(9) . . . . ?
N5 C21 C23 C26 -1.3(13) . . . . ?
N5 C22 C24 C26 -5.7(11) . . . . ?
N5 C22 C24 C27 176.0(8) . . . . ?
N6 C35 C36 C37 18(3) . . . . ?
N6 C35 C38 C39 -18(3) . . . . ?
C1 N3 C5 C4 -1.9(10) . . . . ?
C1 N3 C16 C3 1.4(11) . . . . ?
C1 N3 C16 C18 -179.6(8) . . . . ?
C1 N4 C4 C5 0.0(11) . . . . ?
C1 N4 C8 C9 96.7(15) . . . . ?
C2 N1 C6 C7 2.2(11) . . . . ?
C2 N1 C12 C13 -87.5(16) . . . . ?
C2 N2 C7 C6 -0.5(10) . . . . ?
C2 N2 C17 C3 -0.9(11) . . . . ?
C2 N2 C17 C19 177.5(9) . . . . ?
C3 C16 C18 C20 0.3(12) . . . . ?
C3 C17 C19 C20 0.9(13) . . . . ?
C4 N4 C1 Pd1 177.5(8) . . . . ?
C4 N4 C1 N3 -1.1(10) . . . . ?
C4 N4 C8 C9 -86.3(16) . . . . ?
C5 N3 C1 Pd1 -177.2(6) . . . . ?
C5 N3 C1 N4 1.8(10) . . . . ?
C5 N3 C16 C3 178.7(9) . . . . ?
C5 N3 C16 C18 -2.2(14) . . . . ?
C6 N1 C2 Pd1 177.5(9) . . . . ?
C6 N1 C2 N2 -2.4(11) . . . . ?
C6 N1 C12 C13 85.2(15) . . . . ?
C7 N2 C2 Pd1 -178.1(6) . . . . ?
C7 N2 C2 N1 1.8(11) . . . . ?
C7 N2 C17 C3 178.3(9) . . . . ?
C7 N2 C17 C19 -3.2(15) . . . . ?
C8 N4 C1 Pd1 -5.0(17) . . . . ?
C8 N4 C1 N3 176.3(10) . . . . ?
C8 N4 C4 C5 -177.5(10) . . . . ?
C8 C9 C10 C11 179.4(15) . . . . ?
C12 N1 C2 Pd1 -9.1(18) . . . . ?
C12 N1 C2 N2 171.1(9) . . . . ?
C12 N1 C6 C7 -171.6(9) . . . . ?
C12 C13 C14 C15 177(2) . . . . ?
C16 N3 C1 Pd1 0.7(9) . . . . ?
C16 N3 C1 N4 179.7(7) . . . . ?
C16 N3 C5 C4 -179.3(8) . . . . ?
C16 C3 C17 N2 177.9(8) . . . . ?
C16 C3 C17 C19 -0.7(14) . . . . ?
C16 C18 C20 N5 -176.8(7) . . . . ?
C16 C18 C20 C19 -0.1(13) . . . . ?
C17 N2 C2 Pd1 1.3(10) . . . . ?
C17 N2 C2 N1 -178.8(7) . . . . ?
C17 N2 C7 C6 -179.8(9) . . . . ?
C17 C3 C16 N3 179.2(8) . . . . ?
C17 C3 C16 C18 0.1(13) . . . . ?
C17 C19 C20 N5 176.2(7) . . . . ?
C17 C19 C20 C18 -0.5(13) . . . . ?
C20 N5 C21 O2 -0.5(14) . . . . ?
C20 N5 C21 C23 179.6(8) . . . . ?
C20 N5 C22 O1 2.1(12) . . . . ?
C20 N5 C22 C24 -176.2(7) . . . . ?
C21 N5 C20 C18 -84.6(10) . . . . ?
C21 N5 C20 C19 98.4(10) . . . . ?
C21 N5 C22 O1 -174.3(9) . . . . ?
C21 N5 C22 C24 7.4(13) . . . . ?
C21 C23 C25 C28 179.9(10) . . . . ?
C21 C23 C26 C24 2.7(13) . . . . ?
C21 C23 C26 C29 -178.5(8) . . . . ?
C22 N5 C20 C18 98.8(9) . . . . ?
C22 N5 C20 C19 -78.2(10) . . . . ?
C22 N5 C21 O2 175.8(9) . . . . ?
C22 N5 C21 C23 -4.1(14) . . . . ?
C22 C24 C26 C23 0.9(12) . . . . ?
C22 C24 C26 C29 -177.9(8) . . . . ?
C22 C24 C27 C30 178.9(8) . . . . ?
C23 C25 C28 C31 -1.4(17) . . . . ?
C23 C26 C29 C31 -1.3(12) . . . . ?
C23 C26 C29 C32 179.5(8) . . . . ?
C24 C26 C29 C31 177.6(8) . . . . ?
C24 C26 C29 C32 -1.7(12) . . . . ?
C24 C27 C30 C32 -0.2(14) . . . . ?
C25 C23 C26 C24 -177.5(8) . . . . ?
C25 C23 C26 C29 1.3(13) . . . . ?
C25 C28 C31 C29 1.4(15) . . . . ?
C25 C28 C31 C33 -178.8(9) . . . . ?
C26 C23 C25 C28 0.1(15) . . . . ?
C26 C24 C27 C30 0.7(13) . . . . ?
C26 C29 C31 C28 0.0(13) . . . . ?
C26 C29 C31 C33 -179.8(8) . . . . ?
C26 C29 C32 C30 2.2(13) . . . . ?
C26 C29 C32 C34 -179.3(8) . . . . ?
C27 C24 C26 C23 179.1(8) . . . . ?
C27 C24 C26 C29 0.3(12) . . . . ?
C27 C30 C32 C29 -1.3(14) . . . . ?
C27 C30 C32 C34 -179.7(8) . . . . ?
C28 C31 C33 O3 0.7(14) . . . . ?
C28 C31 C33 N6 -179.5(9) . . . . ?
C29 C31 C33 O3 -179.5(8) . . . . ?
C29 C31 C33 N6 0.2(12) . . . . ?
C29 C32 C34 O4 179.9(8) . . . . ?
C29 C32 C34 N6 -1.9(12) . . . . ?
C30 C32 C34 O4 -1.7(13) . . . . ?
C30 C32 C34 N6 176.6(8) . . . . ?
C31 C29 C32 C30 -177.1(8) . . . . ?
C31 C29 C32 C34 1.4(12) . . . . ?
C32 C29 C31 C28 179.2(8) . . . . ?
C32 C29 C31 C33 -0.6(12) . . . . ?
C33 N6 C34 O4 179.8(8) . . . . ?
C33 N6 C34 C32 1.7(13) . . . . ?
C33 N6 C35 C36 84.6(16) . . . . ?
C33 N6 C35 C38 -77.6(16) . . . . ?
C34 N6 C33 O3 178.9(8) . . . . ?
C34 N6 C33 C31 -0.9(13) . . . . ?
C34 N6 C35 C36 -95.9(16) . . . . ?
C34 N6 C35 C38 102.0(15) . . . . ?
C35 N6 C33 O3 -1.6(13) . . . . ?
C35 N6 C33 C31 178.7(9) . . . . ?
C35 N6 C34 O4 0.3(13) . . . . ?
C35 N6 C34 C32 -177.9(8) . . . . ?
C36 C35 C38 C39 -177.0(18) . . . . ?
C38 C35 C36 C37 176.6(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_str2238_auto
_database_code_depnum_ccdc_archive 'CCDC 2387900'
loop_
_audit_author_name
_audit_author_address
'Macarena Poyatos Lorenzo'
;Jaume I University
Spain
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        str2238
_chemical_formula_moiety         'C38 H39 Cl N7 O4 Pd, C32 H12 B F24, C6 H4 F2'
_chemical_formula_sum            'C76 H55 B Cl F26 N7 O4 Pd'
_chemical_formula_weight         1776.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Pd Cl B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7465(5)
_cell_length_b                   13.7475(5)
_cell_length_c                   21.0944(9)
_cell_angle_alpha                72.438(4)
_cell_angle_beta                 78.222(4)
_cell_angle_gamma                81.747(3)
_cell_volume                     3706.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      71.2540
_cell_measurement_theta_min      4.1680
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39557
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00 -30.00  140
  2  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00 -90.00  140
  3  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00-180.00  140
  4  ω    -87.00  -6.00   0.30    7.50    --  -42.75 125.00  30.00  270
  5  ω    -20.00  31.00   0.30    7.50    --  -42.75  37.00-120.00  170
  6  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00  30.00  140
  7  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00 120.00  140
  8  ω     27.00  99.00   0.30    7.50    --   42.75-125.00 -90.00  240
  9  ω     10.00  40.90   0.30    7.50    --   42.75  79.00  17.54  103
 10  ω     26.00  56.00   0.30   20.00    --  102.61 -30.00-120.00  100
 11  ω     29.00 113.00   0.30   20.00    --  102.61-125.00 150.00  280
 12  ω     23.00 107.00   0.30   20.00    --  102.61-103.00  47.00  280
 13  ω     30.00  72.00   0.30   20.00    --  102.61 -45.00 -60.00  140
 14  ω     30.00  93.00   0.30   20.00    --  102.61 -61.00  90.00  210
 15  ω     20.00 105.20   0.30   20.00    --  102.61 -94.00-180.00  284
 16  ω     30.00  72.00   0.30   20.00    --  102.61 -45.00 -90.00  140
 17  ω    103.00 178.00   0.30   20.00    --  102.61  77.00 -90.00  250
 18  ω     20.00 105.20   0.30   20.00    --  102.61 -94.00 -30.00  284
 19  ω     26.00  56.00   0.30   20.00    --  102.61 -30.00   0.00  100
 20  ω     30.00  72.00   0.30   20.00    --  102.61 -45.00 150.00  140
 21  ω     30.00  93.00   0.30   20.00    --  102.61 -61.00   0.00  210
 22  ω     14.00 177.20   0.30   20.00    --  102.61   0.00 -90.00  544
 23  ω     30.00  72.00   0.30   20.00    --  102.61 -45.00-180.00  140
 24  ω     30.00  72.00   0.30   20.00    --  102.61 -45.00  30.00  140
 25  ω     24.00 108.00   0.30   20.00    --  102.61-106.00 -73.10  280
 26  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00-150.00  140
 27  ω     -5.00  37.00   0.30    7.50    --  -42.75  19.00 -60.00  140
 28  ω      9.00  42.00   0.30    7.50    --   42.75  81.00-174.96  110
 29  ω     10.00  40.90   0.30    7.50    --   42.75  80.00  62.30  103
 30  ω      9.00  42.00   0.30    7.50    --   42.75  82.00 -59.47  110
 31  ω      9.00  42.00   0.30    7.50    --   42.75  81.00 118.89  110
 32  ω     10.00  40.90   0.30    7.50    --   42.75  79.00-114.54  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318074000
_diffrn_orient_matrix_UB_12      -0.0135402000
_diffrn_orient_matrix_UB_13      0.0763296000
_diffrn_orient_matrix_UB_21      -0.0030245000
_diffrn_orient_matrix_UB_22      0.1166506000
_diffrn_orient_matrix_UB_23      -0.0124791000
_diffrn_orient_matrix_UB_31      -0.1103907000
_diffrn_orient_matrix_UB_32      0.0114920000
_diffrn_orient_matrix_UB_33      -0.0078561000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10198
_reflns_number_total             14153
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.032
_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)+(0.1294P)²+3.7194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2348
_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:
 C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C35(H35A,H35B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C24(H24),
 C26(H26), C27(H27), C29(H29), C40(H40), C43(H43), C46(H46), C48(H48), C51(H51),
  C54(H54), C56(H56), C59(H59), C62(H62), C64(H64), C67(H67), C70(H70),
 C72(H72), C73(H73), C74(H74), C75(H75)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.05685(3) 0.90553(3) -0.01565(2) 0.03909(15) Uani 1 1 d . . . . .
Cl1 Cl -0.21009(10) 0.99259(11) -0.02543(8) 0.0479(3) Uani 1 1 d . . . . .
O1 O 0.4213(3) 0.8458(3) -0.0418(2) 0.0506(10) Uani 1 1 d . . . . .
O2 O 0.3020(3) 0.5345(3) 0.0594(3) 0.0624(12) Uani 1 1 d . . . . .
O3 O 0.8718(4) 0.6571(4) 0.0798(3) 0.0686(14) Uani 1 1 d . . . . .
O4 O 0.7618(3) 0.3402(3) 0.1670(3) 0.0608(12) Uani 1 1 d . . . . .
N1 N -0.1246(3) 0.8690(4) 0.1438(2) 0.0446(11) Uani 1 1 d . . . . .
N2 N 0.0202(3) 0.8087(4) 0.1049(2) 0.0427(10) Uani 1 1 d . . . . .
N3 N 0.0770(3) 0.8294(3) -0.0062(2) 0.0364(9) Uani 1 1 d . . . . .
N4 N 0.0998(3) 0.8727(4) -0.1203(2) 0.0419(10) Uani 1 1 d . . . . .
N5 N -0.0151(3) 0.9517(4) -0.1769(2) 0.0435(11) Uani 1 1 d . . . . .
N6 N 0.3595(3) 0.6923(4) 0.0150(2) 0.0412(10) Uani 1 1 d . . . . .
N7 N 0.8167(4) 0.4994(4) 0.1279(3) 0.0529(13) Uani 1 1 d . . . . .
C1 C -0.0666(4) 0.8628(4) 0.0868(3) 0.0440(13) Uani 1 1 d . . . . .
C2 C 0.0032(4) 0.9177(4) -0.1152(3) 0.0409(12) Uani 1 1 d . . . . .
C3 C -0.2289(4) 0.9170(5) 0.1502(3) 0.0496(14) Uani 1 1 d . . . . .
H3A H -0.236455 0.973491 0.108865 0.060 Uiso 1 1 calc R U . . .
H3B H -0.242574 0.946784 0.188793 0.060 Uiso 1 1 calc R U . . .
C4 C -0.3031(5) 0.8422(6) 0.1607(4) 0.0650(18) Uani 1 1 d . . . . .
H4A H -0.287673 0.812252 0.122263 0.078 Uiso 1 1 calc R U . . .
H4B H -0.369897 0.880268 0.159434 0.078 Uiso 1 1 calc R U . . .
C5 C -0.3089(6) 0.7558(7) 0.2250(5) 0.086(3) Uani 1 1 d . . . . .
H5A H -0.242717 0.716661 0.226516 0.103 Uiso 1 1 calc R U . . .
H5B H -0.356918 0.708938 0.224474 0.103 Uiso 1 1 calc R U . . .
C6 C -0.3412(7) 0.7916(8) 0.2894(5) 0.100(3) Uani 1 1 d . . . . .
H6A H -0.352799 0.731897 0.328759 0.150 Uiso 1 1 calc R U . . .
H6B H -0.402767 0.837190 0.285969 0.150 Uiso 1 1 calc R U . . .
H6C H -0.288473 0.828366 0.294394 0.150 Uiso 1 1 calc R U . . .
C7 C -0.1107(5) 0.9999(5) -0.1980(3) 0.0534(15) Uani 1 1 d . . . . .
H7A H -0.098810 1.062890 -0.235705 0.064 Uiso 1 1 calc R U . . .
H7B H -0.155690 1.019480 -0.159947 0.064 Uiso 1 1 calc R U . . .
C8 C -0.1591(5) 0.9273(6) -0.2201(4) 0.0616(18) Uani 1 1 d . . . . .
H8A H -0.110975 0.903327 -0.255273 0.074 Uiso 1 1 calc R U . . .
H8B H -0.217114 0.964744 -0.240775 0.074 Uiso 1 1 calc R U . . .
C9 C -0.1938(6) 0.8350(7) -0.1635(4) 0.078(2) Uani 1 1 d . . . . .
H9A H -0.250662 0.857742 -0.132519 0.094 Uiso 1 1 calc R U . . .
H9B H -0.139029 0.804630 -0.137541 0.094 Uiso 1 1 calc R U . . .
C10 C -0.2259(8) 0.7523(9) -0.1885(7) 0.105(3) Uani 1 1 d . . . . .
H10A H -0.256057 0.699244 -0.149739 0.158 Uiso 1 1 calc R U . . .
H10B H -0.167505 0.721576 -0.213175 0.158 Uiso 1 1 calc R U . . .
H10C H -0.274773 0.783526 -0.218416 0.158 Uiso 1 1 calc R U . . .
C11 C 0.0680(5) 0.9285(5) -0.2221(3) 0.0519(15) Uani 1 1 d . . . . .
H11 H 0.072999 0.945532 -0.269671 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1388(4) 0.8785(5) -0.1872(3) 0.0453(13) Uani 1 1 d . . . . .
H12 H 0.203168 0.852158 -0.204460 0.054 Uiso 1 1 calc R U . . .
C13 C -0.0768(5) 0.8181(6) 0.1988(3) 0.0560(16) Uani 1 1 d . . . . .
H13 H -0.103732 0.811348 0.245019 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0136(5) 0.7809(5) 0.1746(3) 0.0517(14) Uani 1 1 d . . . . .
H14 H 0.063399 0.742995 0.199873 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0995(4) 0.7903(4) 0.0553(3) 0.0378(11) Uani 1 1 d . . . . .
C16 C 0.1408(4) 0.8249(4) -0.0616(3) 0.0378(11) Uani 1 1 d . . . . .
C17 C 0.1906(4) 0.7414(4) 0.0644(3) 0.0414(12) Uani 1 1 d . . . . .
H17 H 0.206540 0.710885 0.108272 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2359(4) 0.7791(4) -0.0572(3) 0.0426(12) Uani 1 1 d . . . . .
H18 H 0.283024 0.775926 -0.096456 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2604(4) 0.7379(4) 0.0062(3) 0.0415(12) Uani 1 1 d . . . . .
C20 C 0.3702(4) 0.5871(5) 0.0488(3) 0.0443(13) Uani 1 1 d . . . . .
C21 C 0.4368(4) 0.7594(4) -0.0086(3) 0.0399(12) Uani 1 1 d . . . . .
C22 C 0.4684(4) 0.5466(4) 0.0693(3) 0.0418(12) Uani 1 1 d . . . . .
C23 C 0.5347(4) 0.7138(4) 0.0119(3) 0.0399(12) Uani 1 1 d . . . . .
C24 C 0.4820(4) 0.4475(4) 0.1077(3) 0.0488(14) Uani 1 1 d . . . . .
H24 H 0.429442 0.404054 0.119216 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5458(4) 0.6116(4) 0.0513(3) 0.0382(11) Uani 1 1 d . . . . .
C26 C 0.6123(4) 0.7752(4) -0.0049(3) 0.0444(13) Uani 1 1 d . . . . .
H26 H 0.604778 0.843646 -0.032572 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5733(5) 0.4092(5) 0.1302(3) 0.0503(14) Uani 1 1 d . . . . .
H27 H 0.582173 0.340205 0.156736 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6371(4) 0.5731(4) 0.0741(3) 0.0420(12) Uani 1 1 d . . . . .
C29 C 0.7019(4) 0.7369(5) 0.0186(3) 0.0480(14) Uani 1 1 d . . . . .
H29 H 0.755021 0.779681 0.006718 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6492(4) 0.4716(4) 0.1139(3) 0.0454(13) Uani 1 1 d . . . . .
C31 C 0.7142(4) 0.6382(4) 0.0588(3) 0.0416(12) Uani 1 1 d . . . . .
C32 C 0.7453(5) 0.4297(5) 0.1381(3) 0.0504(14) Uani 1 1 d . . . . .
C33 C 0.8072(5) 0.6007(5) 0.0883(4) 0.0535(15) Uani 1 1 d . . . . .
C34 C 0.9060(5) 0.4615(6) 0.1615(5) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.892194 0.389194 0.186771 0.085 Uiso 1 1 calc R U . . .
C35 C 0.9969(7) 0.4475(10) 0.1155(7) 0.114(4) Uani 1 1 d . . . . .
H35A H 1.051185 0.418313 0.142052 0.136 Uiso 1 1 calc R U . . .
H35B H 1.014690 0.515525 0.085536 0.136 Uiso 1 1 calc R U . . .
C36 C 0.9925(7) 0.3794(9) 0.0722(7) 0.107(4) Uani 1 1 d . . . . .
H36A H 0.978250 0.310602 0.101156 0.161 Uiso 1 1 calc R U . . .
H36B H 1.056677 0.375461 0.042275 0.161 Uiso 1 1 calc R U . . .
H36C H 0.939623 0.407716 0.045145 0.161 Uiso 1 1 calc R U . . .
C37 C 0.9013(10) 0.5096(11) 0.2188(7) 0.127(5) Uani 1 1 d . . . . .
H37A H 0.909805 0.583581 0.199306 0.153 Uiso 1 1 calc R U . . .
H37B H 0.834578 0.502683 0.247488 0.153 Uiso 1 1 calc R U . . .
C38 C 0.9788(10) 0.4619(12) 0.2618(7) 0.145(6) Uani 1 1 d . . . . .
H38A H 0.969385 0.389123 0.282640 0.217 Uiso 1 1 calc R U . . .
H38B H 0.972773 0.496244 0.297118 0.217 Uiso 1 1 calc R U . . .
H38C H 1.045154 0.469109 0.233870 0.217 Uiso 1 1 calc R U . . .
F1 F 0.4356(4) 0.9132(4) 0.0858(2) 0.0886(14) Uani 1 1 d . . . . .
F2 F 0.4651(4) 0.7657(4) 0.1537(2) 0.0833(14) Uani 1 1 d . . . . .
F3 F 0.3146(3) 0.8287(4) 0.1475(2) 0.0774(12) Uani 1 1 d . . . . .
F4 F 0.5971(3) 1.1153(4) 0.2111(3) 0.0902(15) Uani 1 1 d . . . . .
F5 F 0.4720(4) 1.1988(3) 0.1693(2) 0.0812(13) Uani 1 1 d . . . . .
F6 F 0.4732(4) 1.1747(3) 0.2734(2) 0.0813(13) Uani 1 1 d . . . . .
F7 F 0.6596(3) 0.9133(5) 0.4390(3) 0.110(2) Uani 1 1 d . . . . .
F8 F 0.6465(4) 0.8971(6) 0.5413(4) 0.117(2) Uani 1 1 d . . . . .
F9 F 0.6696(4) 0.7669(4) 0.5067(4) 0.125(3) Uani 1 1 d . . . . .
F10 F 0.2570(14) 0.9074(9) 0.6572(6) 0.314(11) Uani 1 1 d . . . . .
F11 F 0.3253(5) 0.7804(10) 0.6934(3) 0.189(5) Uani 1 1 d . . . . .
F12 F 0.2082(7) 0.7943(16) 0.6534(4) 0.275(10) Uani 1 1 d . . . . .
F13 F 0.5889(6) 0.5180(9) 0.3700(7) 0.203(5) Uani 1 1 d . . . . .
F14 F 0.5103(8) 0.5098(12) 0.3085(7) 0.240(7) Uani 1 1 d . . . . .
F15 F 0.5152(10) 0.3986(6) 0.3921(9) 0.343(12) Uani 1 1 d . . . . .
F16 F 0.2295(6) 0.3875(5) 0.5726(4) 0.150(3) Uani 1 1 d . . . . .
F17 F 0.1141(5) 0.4912(7) 0.5350(4) 0.159(4) Uani 1 1 d . . . . .
F18 F 0.1900(7) 0.5182(7) 0.6010(4) 0.168(4) Uani 1 1 d . . . . .
F19 F 0.1134(4) 1.1607(4) 0.4418(3) 0.0908(15) Uani 1 1 d . . . . .
F20 F -0.0403(3) 1.1517(4) 0.4426(3) 0.0825(13) Uani 1 1 d . . . . .
F21 F 0.0577(5) 1.1991(4) 0.3492(3) 0.108(2) Uani 1 1 d . . . . .
F22 F -0.0849(6) 0.7502(6) 0.4440(3) 0.146(3) Uani 1 1 d . . . . .
F23 F -0.0209(4) 0.7596(6) 0.3446(3) 0.111(2) Uani 1 1 d . . . . .
F24 F -0.1302(4) 0.8718(5) 0.3661(5) 0.131(3) Uani 1 1 d . . . . .
C39 C 0.3702(4) 0.8863(4) 0.3228(3) 0.0413(12) Uani 1 1 d . . . . .
C40 C 0.3670(4) 0.8497(5) 0.2684(3) 0.0436(12) Uani 1 1 d . . . . .
H40 H 0.337339 0.787699 0.276898 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4057(4) 0.9010(5) 0.2019(3) 0.0436(12) Uani 1 1 d . . . . .
C42 C 0.4050(5) 0.8538(6) 0.1470(3) 0.0584(16) Uani 1 1 d . . . . .
C43 C 0.4484(4) 0.9924(5) 0.1878(3) 0.0456(13) Uani 1 1 d . . . . .
H43 H 0.475756 1.027084 0.142827 0.055 Uiso 1 1 calc R U . . .
C44 C 0.4504(4) 1.0317(4) 0.2401(3) 0.0443(13) Uani 1 1 d . . . . .
C45 C 0.4977(5) 1.1280(5) 0.2249(4) 0.0583(16) Uani 1 1 d . . . . .
C46 C 0.4118(4) 0.9792(4) 0.3069(3) 0.0443(12) Uani 1 1 d . . . . .
H46 H 0.414058 1.007851 0.342188 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3657(4) 0.8474(4) 0.4586(3) 0.0446(13) Uani 1 1 d . . . . .
C48 C 0.4678(4) 0.8511(4) 0.4532(3) 0.0448(13) Uani 1 1 d . . . . .
H48 H 0.509816 0.852319 0.411267 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5106(4) 0.8533(5) 0.5074(3) 0.0477(13) Uani 1 1 d . . . . .
C50 C 0.6212(5) 0.8552(6) 0.4988(4) 0.0602(17) Uani 1 1 d . . . . .
C51 C 0.4514(5) 0.8453(5) 0.5702(3) 0.0557(15) Uani 1 1 d . . . . .
H51 H 0.480027 0.843963 0.607858 0.067 Uiso 1 1 calc R U . . .
C52 C 0.3523(5) 0.8395(5) 0.5769(3) 0.0551(15) Uani 1 1 d . . . . .
C53 C 0.2888(5) 0.8256(9) 0.6448(4) 0.079(3) Uani 1 1 d . . . . .
C54 C 0.3091(4) 0.8408(5) 0.5227(3) 0.0491(14) Uani 1 1 d . . . . .
H54 H 0.239070 0.837214 0.529195 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1995(4) 0.8791(5) 0.4022(3) 0.0453(13) Uani 1 1 d . . . . .
C56 C 0.1244(4) 0.8297(5) 0.3933(3) 0.0471(13) Uani 1 1 d . . . . .
H56 H 0.139797 0.763512 0.386632 0.056 Uiso 1 1 calc R U . . .
C57 C 0.0270(4) 0.8745(5) 0.3940(3) 0.0494(14) Uani 1 1 d . . . . .
C58 C -0.0527(5) 0.8148(6) 0.3886(4) 0.0589(16) Uani 1 1 d . . . . .
C59 C 0.0015(4) 0.9731(5) 0.4008(3) 0.0493(14) Uani 1 1 d . . . . .
H59 H -0.064895 1.003879 0.400521 0.059 Uiso 1 1 calc R U . . .
C60 C 0.0764(4) 1.0250(5) 0.4079(3) 0.0466(13) Uani 1 1 d . . . . .
C61 C 0.0523(5) 1.1336(5) 0.4100(4) 0.0605(17) Uani 1 1 d . . . . .
C62 C 0.1719(4) 0.9786(5) 0.4094(3) 0.0479(13) Uani 1 1 d . . . . .
H62 H 0.221333 1.015023 0.415584 0.057 Uiso 1 1 calc R U . . .
C63 C 0.3263(5) 0.7044(5) 0.4166(3) 0.0513(14) Uani 1 1 d . . . . .
C64 C 0.4066(5) 0.6485(5) 0.3858(4) 0.0563(16) Uani 1 1 d . . . . .
H64 H 0.452702 0.684630 0.349236 0.068 Uiso 1 1 calc R U . . .
C65 C 0.4200(6) 0.5435(6) 0.4073(5) 0.071(2) Uani 1 1 d . . . . .
C66 C 0.5074(8) 0.4896(7) 0.3726(7) 0.096(3) Uani 1 1 d . . . . .
C67 C 0.3547(6) 0.4878(6) 0.4602(5) 0.076(2) Uani 1 1 d . . . . .
H67 H 0.363839 0.415138 0.474203 0.092 Uiso 1 1 calc R U . . .
C68 C 0.2768(6) 0.5390(6) 0.4919(4) 0.0672(19) Uani 1 1 d . . . . .
C69 C 0.2043(8) 0.4818(7) 0.5484(5) 0.089(3) Uani 1 1 d . . . . .
C70 C 0.2629(5) 0.6450(5) 0.4699(4) 0.0574(16) Uani 1 1 d . . . . .
H70 H 0.207447 0.678777 0.492264 0.069 Uiso 1 1 calc R U . . .
B1 B 0.3160(5) 0.8285(5) 0.3993(3) 0.0446(14) Uani 1 1 d . . . . .
F25 F 0.1795(5) 0.6775(5) 0.2765(3) 0.1117(19) Uani 1 1 d . . . . .
F26 F 0.3169(6) 0.5885(6) 0.2009(4) 0.141(3) Uani 1 1 d . . . . .
C71 C 0.2722(9) 0.5277(8) 0.2594(5) 0.094(3) Uani 1 1 d . . . . .
C72 C 0.2958(10) 0.4255(9) 0.2796(7) 0.112(4) Uani 1 1 d . . . . .
H72 H 0.346393 0.393082 0.252857 0.134 Uiso 1 1 calc R U . . .
C73 C 0.2449(11) 0.3693(9) 0.3396(7) 0.114(4) Uani 1 1 d . . . . .
H73 H 0.259527 0.297066 0.352770 0.137 Uiso 1 1 calc R U . . .
C74 C 0.1752(9) 0.4122(9) 0.3808(6) 0.103(3) Uani 1 1 d . . . . .
H74 H 0.143846 0.372185 0.423167 0.123 Uiso 1 1 calc R U . . .
C75 C 0.1509(8) 0.5189(10) 0.3581(6) 0.102(3) Uani 1 1 d . . . . .
H75 H 0.100116 0.551715 0.384452 0.123 Uiso 1 1 calc R U . . .
C76 C 0.2000(7) 0.5740(7) 0.2990(5) 0.083(2) Uani 1 1 d . . . . .


_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 Cl1 2.2842(13) . ?
Pd1 N3 1.998(4) . ?
Pd1 C1 2.042(6) . ?
Pd1 C2 2.059(6) . ?
O1 C21 1.197(7) . ?
O2 C20 1.209(7) . ?
O3 C33 1.213(8) . ?
O4 C32 1.209(7) . ?
N1 C1 1.319(7) . ?
N1 C3 1.488(7) . ?
N1 C13 1.399(8) . ?
N2 C1 1.372(8) . ?
N2 C14 1.389(8) . ?
N2 C15 1.401(7) . ?
N3 C15 1.328(7) . ?
N3 C16 1.320(7) . ?
N4 C2 1.380(7) . ?
N4 C12 1.385(7) . ?
N4 C16 1.404(7) . ?
N5 C2 1.308(7) . ?
N5 C7 1.475(8) . ?
N5 C11 1.396(8) . ?
N6 C19 1.440(7) . ?
N6 C20 1.408(7) . ?
N6 C21 1.419(7) . ?
N7 C32 1.409(8) . ?
N7 C33 1.394(8) . ?
N7 C34 1.493(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.506(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.542(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.502(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.538(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.325(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.336(9) . ?
C14 H14 0.9500 . ?
C15 C17 1.355(8) . ?
C16 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C17 C19 1.404(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(8) . ?
C20 C22 1.483(8) . ?
C21 C23 1.491(8) . ?
C22 C24 1.368(8) . ?
C22 C25 1.406(8) . ?
C23 C25 1.404(8) . ?
C23 C26 1.378(8) . ?
C24 H24 0.9500 . ?
C24 C27 1.406(9) . ?
C25 C28 1.411(8) . ?
C26 H26 0.9500 . ?
C26 C29 1.394(8) . ?
C27 H27 0.9500 . ?
C27 C30 1.369(8) . ?
C28 C30 1.401(8) . ?
C28 C31 1.410(8) . ?
C29 H29 0.9500 . ?
C29 C31 1.373(8) . ?
C30 C32 1.490(9) . ?
C31 C33 1.493(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.446(14) . ?
C34 C37 1.530(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.490(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
F1 C42 1.324(8) . ?
F2 C42 1.352(9) . ?
F3 C42 1.334(8) . ?
F4 C45 1.336(8) . ?
F5 C45 1.352(8) . ?
F6 C45 1.328(8) . ?
F7 C50 1.322(9) . ?
F8 C50 1.324(9) . ?
F9 C50 1.278(9) . ?
F10 C53 1.231(14) . ?
F11 C53 1.194(10) . ?
F12 C53 1.206(11) . ?
F13 C66 1.224(13) . ?
F14 C66 1.289(16) . ?
F15 C66 1.190(12) . ?
F16 C69 1.267(11) . ?
F17 C69 1.308(12) . ?
F18 C69 1.320(13) . ?
F19 C61 1.329(9) . ?
F20 C61 1.346(8) . ?
F21 C61 1.321(8) . ?
F22 C58 1.276(9) . ?
F23 C58 1.338(9) . ?
F24 C58 1.309(9) . ?
C39 C40 1.395(8) . ?
C39 C46 1.393(8) . ?
C39 B1 1.643(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(8) . ?
C41 C42 1.491(9) . ?
C41 C43 1.388(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(9) . ?
C44 C45 1.477(9) . ?
C44 C46 1.406(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(8) . ?
C47 C54 1.400(8) . ?
C47 B1 1.640(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(9) . ?
C49 C50 1.497(9) . ?
C49 C51 1.389(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.352(9) . ?
C52 C53 1.489(10) . ?
C52 C54 1.387(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(9) . ?
C55 C62 1.412(9) . ?
C55 B1 1.649(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(9) . ?
C57 C58 1.500(10) . ?
C57 C59 1.393(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(9) . ?
C60 C61 1.494(10) . ?
C60 C62 1.377(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.412(9) . ?
C63 C70 1.393(9) . ?
C63 B1 1.625(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(10) . ?
C65 C66 1.496(12) . ?
C65 C67 1.382(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.366(12) . ?
C68 C69 1.485(12) . ?
C68 C70 1.388(10) . ?
C70 H70 0.9500 . ?
F25 C76 1.364(11) . ?
F26 C71 1.347(12) . ?
C71 C72 1.351(15) . ?
C71 C76 1.375(14) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(16) . ?
C73 H73 0.9500 . ?
C73 C74 1.351(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.411(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.348(14) . ?

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
N3 Pd1 Cl1 179.50(13) . . ?
N3 Pd1 C1 79.4(2) . . ?
N3 Pd1 C2 79.26(19) . . ?
C1 Pd1 Cl1 100.10(17) . . ?
C1 Pd1 C2 158.7(2) . . ?
C2 Pd1 Cl1 101.23(15) . . ?
C1 N1 C3 125.5(5) . . ?
C1 N1 C13 110.6(5) . . ?
C13 N1 C3 123.8(5) . . ?
C1 N2 C14 110.3(5) . . ?
C1 N2 C15 120.1(5) . . ?
C14 N2 C15 129.6(5) . . ?
C15 N3 Pd1 118.3(3) . . ?
C16 N3 Pd1 118.5(4) . . ?
C16 N3 C15 123.1(5) . . ?
C2 N4 C12 109.9(5) . . ?
C2 N4 C16 119.6(5) . . ?
C12 N4 C16 130.4(5) . . ?
C2 N5 C7 126.9(5) . . ?
C2 N5 C11 110.1(5) . . ?
C11 N5 C7 122.8(5) . . ?
C20 N6 C19 117.3(4) . . ?
C20 N6 C21 126.2(4) . . ?
C21 N6 C19 116.4(4) . . ?
C32 N7 C34 117.5(5) . . ?
C33 N7 C32 123.0(5) . . ?
C33 N7 C34 119.4(5) . . ?
N1 C1 Pd1 144.0(5) . . ?
N1 C1 N2 105.5(5) . . ?
N2 C1 Pd1 110.5(4) . . ?
N4 C2 Pd1 110.1(4) . . ?
N5 C2 Pd1 144.1(4) . . ?
N5 C2 N4 105.8(5) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.2(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C3 C4 C5 116.6(7) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.7(8) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.6 . . ?
N5 C7 H7B 109.6 . . ?
N5 C7 C8 110.4(5) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 113.8(6) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.2(8) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11 125.8 . . ?
C12 C11 N5 108.3(5) . . ?
C12 C11 H11 125.8 . . ?
N4 C12 H12 127.1 . . ?
C11 C12 N4 105.9(5) . . ?
C11 C12 H12 127.1 . . ?
N1 C13 H13 126.2 . . ?
C14 C13 N1 107.5(6) . . ?
C14 C13 H13 126.2 . . ?
N2 C14 H14 127.0 . . ?
C13 C14 N2 106.1(6) . . ?
C13 C14 H14 127.0 . . ?
N3 C15 N2 111.7(5) . . ?
N3 C15 C17 120.8(5) . . ?
C17 C15 N2 127.5(5) . . ?
N3 C16 N4 112.3(5) . . ?
N3 C16 C18 120.1(5) . . ?
C18 C16 N4 127.6(5) . . ?
C15 C17 H17 121.5 . . ?
C15 C17 C19 117.1(5) . . ?
C19 C17 H17 121.5 . . ?
C16 C18 H18 121.2 . . ?
C19 C18 C16 117.6(5) . . ?
C19 C18 H18 121.2 . . ?
C17 C19 N6 117.6(5) . . ?
C18 C19 N6 121.0(5) . . ?
C18 C19 C17 121.3(5) . . ?
O2 C20 N6 120.6(5) . . ?
O2 C20 C22 123.3(5) . . ?
N6 C20 C22 116.1(5) . . ?
O1 C21 N6 120.6(5) . . ?
O1 C21 C23 124.5(5) . . ?
N6 C21 C23 114.9(5) . . ?
C24 C22 C20 119.8(5) . . ?
C24 C22 C25 120.5(5) . . ?
C25 C22 C20 119.7(5) . . ?
C25 C23 C21 120.4(5) . . ?
C26 C23 C21 118.9(5) . . ?
C26 C23 C25 120.6(5) . . ?
C22 C24 H24 119.7 . . ?
C22 C24 C27 120.6(5) . . ?
C27 C24 H24 119.7 . . ?
C22 C25 C28 118.8(5) . . ?
C23 C25 C22 122.2(5) . . ?
C23 C25 C28 119.0(5) . . ?
C23 C26 H26 120.0 . . ?
C23 C26 C29 120.1(5) . . ?
C29 C26 H26 120.0 . . ?
C24 C27 H27 120.0 . . ?
C30 C27 C24 119.9(5) . . ?
C30 C27 H27 120.0 . . ?
C30 C28 C25 119.8(5) . . ?
C30 C28 C31 120.5(5) . . ?
C31 C28 C25 119.7(5) . . ?
C26 C29 H29 119.5 . . ?
C31 C29 C26 120.9(5) . . ?
C31 C29 H29 119.5 . . ?
C27 C30 C28 120.4(5) . . ?
C27 C30 C32 119.2(5) . . ?
C28 C30 C32 120.4(5) . . ?
C28 C31 C33 119.8(5) . . ?
C29 C31 C28 119.7(5) . . ?
C29 C31 C33 120.5(5) . . ?
O4 C32 N7 120.5(6) . . ?
O4 C32 C30 122.1(6) . . ?
N7 C32 C30 117.4(5) . . ?
O3 C33 N7 120.6(6) . . ?
O3 C33 C31 121.2(6) . . ?
N7 C33 C31 118.2(5) . . ?
N7 C34 H34 102.1 . . ?
N7 C34 C37 110.5(7) . . ?
C35 C34 N7 113.7(8) . . ?
C35 C34 H34 102.1 . . ?
C35 C34 C37 122.9(9) . . ?
C37 C34 H34 102.1 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C34 C35 C36 115.3(10) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.0 . . ?
C34 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C34 113.1(10) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 B1 120.7(5) . . ?
C46 C39 C40 116.1(5) . . ?
C46 C39 B1 122.9(5) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(6) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 119.2(6) . . ?
C43 C41 C40 120.2(6) . . ?
C43 C41 C42 120.6(6) . . ?
F1 C42 F2 106.2(6) . . ?
F1 C42 F3 107.1(6) . . ?
F1 C42 C41 113.6(6) . . ?
F2 C42 C41 111.5(5) . . ?
F3 C42 F2 105.6(6) . . ?
F3 C42 C41 112.2(6) . . ?
C41 C43 H43 120.6 . . ?
C44 C43 C41 118.8(5) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C45 118.5(6) . . ?
C43 C44 C46 120.5(6) . . ?
C46 C44 C45 121.0(6) . . ?
F4 C45 F5 104.1(6) . . ?
F4 C45 C44 112.9(6) . . ?
F5 C45 C44 112.5(6) . . ?
F6 C45 F4 107.7(6) . . ?
F6 C45 F5 104.7(6) . . ?
F6 C45 C44 114.1(6) . . ?
C39 C46 C44 122.0(6) . . ?
C39 C46 H46 119.0 . . ?
C44 C46 H46 119.0 . . ?
C48 C47 C54 115.7(6) . . ?
C48 C47 B1 122.9(5) . . ?
C54 C47 B1 120.3(5) . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.3(5) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C50 119.7(6) . . ?
C51 C49 C48 119.7(6) . . ?
C51 C49 C50 120.3(6) . . ?
F7 C50 F8 103.2(7) . . ?
F7 C50 C49 112.7(6) . . ?
F8 C50 C49 112.2(6) . . ?
F9 C50 F7 107.1(7) . . ?
F9 C50 F8 106.7(7) . . ?
F9 C50 C49 114.1(6) . . ?
C49 C51 H51 120.5 . . ?
C52 C51 C49 118.9(6) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 C54 121.4(6) . . ?
C54 C52 C53 119.1(6) . . ?
F10 C53 C52 112.8(10) . . ?
F11 C53 F10 101.5(12) . . ?
F11 C53 F12 106.7(12) . . ?
F11 C53 C52 118.6(7) . . ?
F12 C53 F10 95.8(12) . . ?
F12 C53 C52 117.9(8) . . ?
C47 C54 H54 119.1 . . ?
C52 C54 C47 121.8(6) . . ?
C52 C54 H54 119.1 . . ?
C56 C55 C62 116.0(5) . . ?
C56 C55 B1 122.3(6) . . ?
C62 C55 B1 121.5(5) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.7(6) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 119.4(6) . . ?
C56 C57 C59 121.3(6) . . ?
C59 C57 C58 119.3(6) . . ?
F22 C58 F23 105.0(7) . . ?
F22 C58 F24 107.4(7) . . ?
F22 C58 C57 113.5(6) . . ?
F23 C58 C57 112.5(6) . . ?
F24 C58 F23 103.4(7) . . ?
F24 C58 C57 114.0(6) . . ?
C57 C59 H59 121.1 . . ?
C60 C59 C57 117.9(5) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 C61 118.6(6) . . ?
C62 C60 C59 120.3(6) . . ?
C62 C60 C61 121.0(6) . . ?
F19 C61 F20 105.6(6) . . ?
F19 C61 C60 111.9(6) . . ?
F20 C61 C60 113.2(6) . . ?
F21 C61 F19 107.3(7) . . ?
F21 C61 F20 105.7(6) . . ?
F21 C61 C60 112.6(6) . . ?
C55 C62 H62 118.6 . . ?
C60 C62 C55 122.7(6) . . ?
C60 C62 H62 118.6 . . ?
C64 C63 B1 123.2(6) . . ?
C70 C63 C64 115.0(6) . . ?
C70 C63 B1 121.3(6) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 C63 121.9(7) . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C66 118.9(8) . . ?
C64 C65 C67 121.1(7) . . ?
C67 C65 C66 120.1(8) . . ?
F13 C66 F14 97.2(12) . . ?
F13 C66 C65 115.6(10) . . ?
F14 C66 C65 113.8(10) . . ?
F15 C66 F13 107.0(13) . . ?
F15 C66 F14 104.4(14) . . ?
F15 C66 C65 116.6(11) . . ?
C65 C67 H67 120.5 . . ?
C68 C67 C65 118.9(7) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 C69 120.5(8) . . ?
C67 C68 C70 120.0(7) . . ?
C70 C68 C69 119.5(8) . . ?
F16 C69 F17 108.4(9) . . ?
F16 C69 F18 103.3(9) . . ?
F16 C69 C68 116.0(10) . . ?
F17 C69 F18 102.3(10) . . ?
F17 C69 C68 114.0(8) . . ?
F18 C69 C68 111.5(8) . . ?
C63 C70 H70 118.4 . . ?
C68 C70 C63 123.2(7) . . ?
C68 C70 H70 118.4 . . ?
C39 B1 C55 103.5(5) . . ?
C47 B1 C39 113.2(5) . . ?
C47 B1 C55 110.9(5) . . ?
C63 B1 C39 113.8(5) . . ?
C63 B1 C47 102.6(5) . . ?
C63 B1 C55 113.2(5) . . ?
F26 C71 C72 122.7(11) . . ?
F26 C71 C76 117.1(10) . . ?
C72 C71 C76 120.2(11) . . ?
C71 C72 H72 120.7 . . ?
C71 C72 C73 118.6(12) . . ?
C73 C72 H72 120.7 . . ?
C72 C73 H73 118.5 . . ?
C74 C73 C72 123.0(11) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 H74 121.4 . . ?
C73 C74 C75 117.3(10) . . ?
C75 C74 H74 121.4 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(11) . . ?
C76 C75 H75 120.1 . . ?
F25 C76 C71 117.9(9) . . ?
C75 C76 F25 121.1(11) . . ?
C75 C76 C71 121.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C15 N2 1.4(6) . . . . ?
Pd1 N3 C15 C17 -177.4(4) . . . . ?
Pd1 N3 C16 N4 -3.0(6) . . . . ?
Pd1 N3 C16 C18 175.6(4) . . . . ?
O1 C21 C23 C25 179.6(6) . . . . ?
O1 C21 C23 C26 3.5(9) . . . . ?
O2 C20 C22 C24 -6.4(9) . . . . ?
O2 C20 C22 C25 176.1(6) . . . . ?
N1 C3 C4 C5 64.3(8) . . . . ?
N1 C13 C14 N2 -0.3(8) . . . . ?
N2 C15 C17 C19 -176.1(5) . . . . ?
N3 C15 C17 C19 2.5(8) . . . . ?
N3 C16 C18 C19 0.8(8) . . . . ?
N4 C16 C18 C19 179.2(5) . . . . ?
N5 C7 C8 C9 67.4(8) . . . . ?
N5 C11 C12 N4 -1.1(7) . . . . ?
N6 C20 C22 C24 174.0(5) . . . . ?
N6 C20 C22 C25 -3.6(8) . . . . ?
N6 C21 C23 C25 0.4(7) . . . . ?
N6 C21 C23 C26 -175.7(5) . . . . ?
N7 C34 C35 C36 -54.8(12) . . . . ?
N7 C34 C37 C38 170.2(11) . . . . ?
C1 N1 C3 C4 90.5(7) . . . . ?
C1 N1 C13 C14 0.7(8) . . . . ?
C1 N2 C14 C13 -0.1(7) . . . . ?
C1 N2 C15 N3 -0.9(7) . . . . ?
C1 N2 C15 C17 177.7(5) . . . . ?
C2 N4 C12 C11 1.5(7) . . . . ?
C2 N4 C16 N3 0.5(7) . . . . ?
C2 N4 C16 C18 -178.0(5) . . . . ?
C2 N5 C7 C8 -106.4(7) . . . . ?
C2 N5 C11 C12 0.3(8) . . . . ?
C3 N1 C1 Pd1 4.9(11) . . . . ?
C3 N1 C1 N2 -177.2(5) . . . . ?
C3 N1 C13 C14 177.2(6) . . . . ?
C3 C4 C5 C6 62.7(9) . . . . ?
C7 N5 C2 Pd1 -3.8(11) . . . . ?
C7 N5 C2 N4 175.6(5) . . . . ?
C7 N5 C11 C12 -174.9(6) . . . . ?
C7 C8 C9 C10 -169.8(7) . . . . ?
C11 N5 C2 Pd1 -178.8(6) . . . . ?
C11 N5 C2 N4 0.6(7) . . . . ?
C11 N5 C7 C8 68.0(8) . . . . ?
C12 N4 C2 Pd1 178.3(4) . . . . ?
C12 N4 C2 N5 -1.3(6) . . . . ?
C12 N4 C16 N3 -174.9(5) . . . . ?
C12 N4 C16 C18 6.6(10) . . . . ?
C13 N1 C1 Pd1 -178.8(6) . . . . ?
C13 N1 C1 N2 -0.8(7) . . . . ?
C13 N1 C3 C4 -85.4(8) . . . . ?
C14 N2 C1 Pd1 179.3(4) . . . . ?
C14 N2 C1 N1 0.6(7) . . . . ?
C14 N2 C15 N3 180.0(6) . . . . ?
C14 N2 C15 C17 -1.3(10) . . . . ?
C15 N2 C1 Pd1 0.1(6) . . . . ?
C15 N2 C1 N1 -178.6(5) . . . . ?
C15 N2 C14 C13 179.0(6) . . . . ?
C15 N3 C16 N4 -179.3(5) . . . . ?
C15 N3 C16 C18 -0.6(8) . . . . ?
C15 C17 C19 N6 175.9(5) . . . . ?
C15 C17 C19 C18 -2.3(8) . . . . ?
C16 N3 C15 N2 177.7(5) . . . . ?
C16 N3 C15 C17 -1.1(8) . . . . ?
C16 N4 C2 Pd1 2.0(6) . . . . ?
C16 N4 C2 N5 -177.6(5) . . . . ?
C16 N4 C12 C11 177.3(6) . . . . ?
C16 C18 C19 N6 -177.5(5) . . . . ?
C16 C18 C19 C17 0.7(8) . . . . ?
C19 N6 C20 O2 12.2(8) . . . . ?
C19 N6 C20 C22 -168.2(5) . . . . ?
C19 N6 C21 O1 -9.4(8) . . . . ?
C19 N6 C21 C23 169.8(5) . . . . ?
C20 N6 C19 C17 65.0(7) . . . . ?
C20 N6 C19 C18 -116.7(6) . . . . ?
C20 N6 C21 O1 173.6(6) . . . . ?
C20 N6 C21 C23 -7.2(8) . . . . ?
C20 C22 C24 C27 -177.0(6) . . . . ?
C20 C22 C25 C23 -2.5(8) . . . . ?
C20 C22 C25 C28 176.9(5) . . . . ?
C21 N6 C19 C17 -112.2(6) . . . . ?
C21 N6 C19 C18 66.1(7) . . . . ?
C21 N6 C20 O2 -170.9(6) . . . . ?
C21 N6 C20 C22 8.7(8) . . . . ?
C21 C23 C25 C22 4.1(8) . . . . ?
C21 C23 C25 C28 -175.3(5) . . . . ?
C21 C23 C26 C29 174.4(5) . . . . ?
C22 C24 C27 C30 0.2(10) . . . . ?
C22 C25 C28 C30 0.0(8) . . . . ?
C22 C25 C28 C31 -177.5(5) . . . . ?
C23 C25 C28 C30 179.5(5) . . . . ?
C23 C25 C28 C31 1.9(8) . . . . ?
C23 C26 C29 C31 -0.1(9) . . . . ?
C24 C22 C25 C23 179.9(6) . . . . ?
C24 C22 C25 C28 -0.6(8) . . . . ?
C24 C27 C30 C28 -0.8(10) . . . . ?
C24 C27 C30 C32 -179.9(6) . . . . ?
C25 C22 C24 C27 0.5(9) . . . . ?
C25 C23 C26 C29 -1.7(9) . . . . ?
C25 C28 C30 C27 0.7(9) . . . . ?
C25 C28 C30 C32 179.8(5) . . . . ?
C25 C28 C31 C29 -3.7(9) . . . . ?
C25 C28 C31 C33 174.1(5) . . . . ?
C26 C23 C25 C22 -179.8(5) . . . . ?
C26 C23 C25 C28 0.7(8) . . . . ?
C26 C29 C31 C28 2.8(9) . . . . ?
C26 C29 C31 C33 -175.0(6) . . . . ?
C27 C30 C32 O4 6.3(10) . . . . ?
C27 C30 C32 N7 -171.8(6) . . . . ?
C28 C30 C32 O4 -172.8(6) . . . . ?
C28 C30 C32 N7 9.0(9) . . . . ?
C28 C31 C33 O3 -175.0(6) . . . . ?
C28 C31 C33 N7 3.1(9) . . . . ?
C29 C31 C33 O3 2.8(10) . . . . ?
C29 C31 C33 N7 -179.1(6) . . . . ?
C30 C28 C31 C29 178.8(6) . . . . ?
C30 C28 C31 C33 -3.4(9) . . . . ?
C31 C28 C30 C27 178.2(6) . . . . ?
C31 C28 C30 C32 -2.7(9) . . . . ?
C32 N7 C33 O3 -178.2(7) . . . . ?
C32 N7 C33 C31 3.6(10) . . . . ?
C32 N7 C34 C35 107.5(9) . . . . ?
C32 N7 C34 C37 -109.5(9) . . . . ?
C33 N7 C32 O4 172.3(7) . . . . ?
C33 N7 C32 C30 -9.5(9) . . . . ?
C33 N7 C34 C35 -72.4(10) . . . . ?
C33 N7 C34 C37 70.5(11) . . . . ?
C34 N7 C32 O4 -7.6(10) . . . . ?
C34 N7 C32 C30 170.5(6) . . . . ?
C34 N7 C33 O3 1.7(10) . . . . ?
C34 N7 C33 C31 -176.4(6) . . . . ?
C35 C34 C37 C38 -50.9(18) . . . . ?
C37 C34 C35 C36 167.5(10) . . . . ?
C39 C40 C41 C42 176.3(5) . . . . ?
C39 C40 C41 C43 -0.7(9) . . . . ?
C40 C39 C46 C44 -1.5(8) . . . . ?
C40 C39 B1 C47 154.8(5) . . . . ?
C40 C39 B1 C55 -85.1(6) . . . . ?
C40 C39 B1 C63 38.2(8) . . . . ?
C40 C41 C42 F1 174.6(6) . . . . ?
C40 C41 C42 F2 -65.4(8) . . . . ?
C40 C41 C42 F3 52.9(8) . . . . ?
C40 C41 C43 C44 -1.0(8) . . . . ?
C41 C43 C44 C45 178.9(6) . . . . ?
C41 C43 C44 C46 1.3(8) . . . . ?
C42 C41 C43 C44 -177.9(5) . . . . ?
C43 C41 C42 F1 -8.4(9) . . . . ?
C43 C41 C42 F2 111.6(7) . . . . ?
C43 C41 C42 F3 -130.1(6) . . . . ?
C43 C44 C45 F4 -73.9(8) . . . . ?
C43 C44 C45 F5 43.6(8) . . . . ?
C43 C44 C45 F6 162.6(6) . . . . ?
C43 C44 C46 C39 -0.1(9) . . . . ?
C45 C44 C46 C39 -177.5(6) . . . . ?
C46 C39 C40 C41 1.9(8) . . . . ?
C46 C39 B1 C47 -32.5(8) . . . . ?
C46 C39 B1 C55 87.6(6) . . . . ?
C46 C39 B1 C63 -149.1(6) . . . . ?
C46 C44 C45 F4 103.6(7) . . . . ?
C46 C44 C45 F5 -138.9(6) . . . . ?
C46 C44 C45 F6 -19.8(9) . . . . ?
C47 C48 C49 C50 178.8(6) . . . . ?
C47 C48 C49 C51 3.9(9) . . . . ?
C48 C47 C54 C52 0.7(9) . . . . ?
C48 C47 B1 C39 -38.0(8) . . . . ?
C48 C47 B1 C55 -153.8(5) . . . . ?
C48 C47 B1 C63 85.1(6) . . . . ?
C48 C49 C50 F7 38.8(9) . . . . ?
C48 C49 C50 F8 154.7(7) . . . . ?
C48 C49 C50 F9 -83.7(9) . . . . ?
C48 C49 C51 C52 -2.5(10) . . . . ?
C49 C51 C52 C53 176.9(7) . . . . ?
C49 C51 C52 C54 0.3(11) . . . . ?
C50 C49 C51 C52 -177.3(6) . . . . ?
C51 C49 C50 F7 -146.4(7) . . . . ?
C51 C49 C50 F8 -30.5(9) . . . . ?
C51 C49 C50 F9 91.1(9) . . . . ?
C51 C52 C53 F10 88.7(15) . . . . ?
C51 C52 C53 F11 -29.8(15) . . . . ?
C51 C52 C53 F12 -161.0(14) . . . . ?
C51 C52 C54 C47 0.5(11) . . . . ?
C53 C52 C54 C47 -176.1(7) . . . . ?
C54 C47 C48 C49 -3.0(9) . . . . ?
C54 C47 B1 C39 154.4(5) . . . . ?
C54 C47 B1 C55 38.6(7) . . . . ?
C54 C47 B1 C63 -82.5(7) . . . . ?
C54 C52 C53 F10 -94.7(15) . . . . ?
C54 C52 C53 F11 146.9(11) . . . . ?
C54 C52 C53 F12 15.7(18) . . . . ?
C55 C56 C57 C58 -176.1(6) . . . . ?
C55 C56 C57 C59 2.7(9) . . . . ?
C56 C55 C62 C60 0.0(9) . . . . ?
C56 C55 B1 C39 99.7(6) . . . . ?
C56 C55 B1 C47 -138.6(6) . . . . ?
C56 C55 B1 C63 -23.9(8) . . . . ?
C56 C57 C58 F22 79.4(9) . . . . ?
C56 C57 C58 F23 -39.7(9) . . . . ?
C56 C57 C58 F24 -157.1(7) . . . . ?
C56 C57 C59 C60 -1.0(9) . . . . ?
C57 C59 C60 C61 175.4(6) . . . . ?
C57 C59 C60 C62 -1.2(9) . . . . ?
C58 C57 C59 C60 177.9(6) . . . . ?
C59 C57 C58 F22 -99.4(9) . . . . ?
C59 C57 C58 F23 141.5(7) . . . . ?
C59 C57 C58 F24 24.0(10) . . . . ?
C59 C60 C61 F19 155.7(6) . . . . ?
C59 C60 C61 F20 36.6(9) . . . . ?
C59 C60 C61 F21 -83.2(8) . . . . ?
C59 C60 C62 C55 1.7(9) . . . . ?
C61 C60 C62 C55 -174.8(6) . . . . ?
C62 C55 C56 C57 -2.2(8) . . . . ?
C62 C55 B1 C39 -76.1(7) . . . . ?
C62 C55 B1 C47 45.6(7) . . . . ?
C62 C55 B1 C63 160.3(5) . . . . ?
C62 C60 C61 F19 -27.7(9) . . . . ?
C62 C60 C61 F20 -146.9(6) . . . . ?
C62 C60 C61 F21 93.3(8) . . . . ?
C63 C64 C65 C66 -179.5(9) . . . . ?
C63 C64 C65 C67 0.1(13) . . . . ?
C64 C63 C70 C68 0.2(10) . . . . ?
C64 C63 B1 C39 27.7(9) . . . . ?
C64 C63 B1 C47 -94.9(7) . . . . ?
C64 C63 B1 C55 145.5(6) . . . . ?
C64 C65 C66 F13 54.2(16) . . . . ?
C64 C65 C66 F14 -57.1(15) . . . . ?
C64 C65 C66 F15 -178.8(16) . . . . ?
C64 C65 C67 C68 -1.1(14) . . . . ?
C65 C67 C68 C69 179.2(9) . . . . ?
C65 C67 C68 C70 1.5(13) . . . . ?
C66 C65 C67 C68 178.6(10) . . . . ?
C67 C65 C66 F13 -125.4(13) . . . . ?
C67 C65 C66 F14 123.3(13) . . . . ?
C67 C65 C66 F15 2(2) . . . . ?
C67 C68 C69 F16 12.7(15) . . . . ?
C67 C68 C69 F17 -114.2(11) . . . . ?
C67 C68 C69 F18 130.6(10) . . . . ?
C67 C68 C70 C63 -1.1(12) . . . . ?
C69 C68 C70 C63 -178.9(8) . . . . ?
C70 C63 C64 C65 0.3(10) . . . . ?
C70 C63 B1 C39 -161.4(6) . . . . ?
C70 C63 B1 C47 76.0(7) . . . . ?
C70 C63 B1 C55 -43.5(8) . . . . ?
C70 C68 C69 F16 -169.5(9) . . . . ?
C70 C68 C69 F17 63.6(13) . . . . ?
C70 C68 C69 F18 -51.6(12) . . . . ?
B1 C39 C40 C41 175.1(5) . . . . ?
B1 C39 C46 C44 -174.6(5) . . . . ?
B1 C47 C48 C49 -171.1(6) . . . . ?
B1 C47 C54 C52 169.2(6) . . . . ?
B1 C55 C56 C57 -178.2(5) . . . . ?
B1 C55 C62 C60 176.1(5) . . . . ?
B1 C63 C64 C65 171.7(7) . . . . ?
B1 C63 C70 C68 -171.4(7) . . . . ?
F26 C71 C72 C73 -178.9(11) . . . . ?
F26 C71 C76 F25 -0.3(14) . . . . ?
F26 C71 C76 C75 179.5(10) . . . . ?
C71 C72 C73 C74 -3(2) . . . . ?
C72 C71 C76 F25 179.6(10) . . . . ?
C72 C71 C76 C75 -0.6(17) . . . . ?
C72 C73 C74 C75 3.6(19) . . . . ?
C73 C74 C75 C76 -2.9(17) . . . . ?
C74 C75 C76 F25 -178.7(9) . . . . ?
C74 C75 C76 C71 1.5(16) . . . . ?
C76 C71 C72 C73 1.1(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.226
