# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_Ligand
_database_code_depnum_ccdc_archive 'CCDC 1993277'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N2'
_chemical_formula_sum            'C36 H30 N2'
_chemical_formula_weight         490.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H28 N2'
_chemical_oxdiff_usercomment     10974
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'
N N 0.0311 0.0180 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.8979(2)
_cell_length_b                   7.2952(2)
_cell_length_c                   26.1502(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.625(3)
_cell_angle_gamma                90
_cell_volume                     1307.13(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      64.3450
_cell_measurement_theta_min      6.4470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 3 -2 0.1012
4 -3 2 0.1275
-2 -4 5 0.0678
4 2 -3 0.0690
0 0 17 0.0235
0 0 -17 0.0010

_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.025
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
-3.9910 3.0026 -1.9763 -0.2011 0.4428 -1.0046
3.9910 -3.0026 1.9763 0.2011 -0.4428 1.0046
-2.0041 -3.9977 4.9554 -0.3588 0.7149 0.5766
3.9987 1.9962 -2.9726 0.4576 -0.8775 0.0315
-0.0056 -0.0135 16.9923 0.8125 0.5207 0.2901
0.0056 0.0135 -16.9923 -0.8125 -0.5207 -0.2901

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6638
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        52.625
_diffrn_reflns_theta_max         52.625
_diffrn_reflns_theta_min         5.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -34.00   1.00   15.00    --    0.00 178.00 150.00   50
  2  ω    -71.00  30.00   1.00   15.00    --    0.00 -77.00  30.00  101
  3  ω      6.00 110.00   1.00   60.00    --   86.10 -94.00-120.00  104
  4  ω     65.00 159.00   1.00   60.00    --   86.10  30.00  30.00   94
  5  ω     17.00 109.00   1.00   60.00    --   86.10 -45.00-150.00   92
  6  ω     13.00 107.00   1.00   60.00    --   86.10 -30.00-150.00   94
  7  ω     94.00 156.00   1.00   60.00    --   86.10 125.00 -90.00   62
  8  ω     18.00 112.00   1.00   60.00    --   86.10 -61.00  60.00   94
  9  ω     94.00 156.00   1.00   60.00    --   86.10 125.00 -60.00   62
 10  ω    -84.00 -34.00   1.00   15.00    --    0.00 178.00  30.00   50
 11  ω    -20.00  71.00   1.00   15.00    --    0.00  37.00   0.00   91
 12  ω     64.00 156.00   1.00   60.00    --   86.10  45.00-150.00   92
 13  ω     64.00 102.00   1.00   60.00    --   86.10  45.00 150.00   38
 14  ω     65.00  92.00   1.00   60.00    --   86.10  30.00 -60.00   27
;
_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      0.1008416000
_diffrn_orient_matrix_UB_12      0.0985934000
_diffrn_orient_matrix_UB_13      0.0479267000
_diffrn_orient_matrix_UB_21      -0.1685528000
_diffrn_orient_matrix_UB_22      -0.0564706000
_diffrn_orient_matrix_UB_23      0.0305418000
_diffrn_orient_matrix_UB_31      0.1093711000
_diffrn_orient_matrix_UB_32      -0.1780270000
_diffrn_orient_matrix_UB_33      0.0169690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.660
_reflns_Friedel_fraction_full    0.804
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                2518
_reflns_number_total             2736
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 939 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.033
_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)+(0.0463P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00Y(H00Y), C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C), C00E(H00D,H00E), C00K(H00F,H00G), C00V(H00H,H00I), C010(H01A,
 H01B), C012(H01C,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C00B(H00B), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N -0.3608(4) -0.0687(4) 0.01907(11) 0.0377(8) Uani 1 1 d . . . . .
N002 N 0.0317(4) 1.0457(4) 0.65848(11) 0.0382(7) Uani 1 1 d . . . . .
C003 C 0.3679(5) 1.1500(5) 0.44740(13) 0.0307(8) Uani 1 1 d . . . . .
C004 C -0.0632(4) 0.0474(5) 0.06537(13) 0.0287(8) Uani 1 1 d . . . . .
C005 C 0.5373(4) 1.1218(4) 0.35400(12) 0.0253(8) Uani 1 1 d . . . . .
C006 C 0.2660(5) 1.2036(5) 0.40078(13) 0.0316(9) Uani 1 1 d . . . . .
H006 H 0.140546 1.250687 0.400290 0.038 Uiso 1 1 calc R . . . .
C007 C 0.3474(4) 1.1881(4) 0.35551(13) 0.0293(8) Uani 1 1 d . . . . .
H007 H 0.274307 1.222635 0.324906 0.035 Uiso 1 1 calc R . . . .
C008 C 0.5737(4) 0.9076(4) 0.21873(13) 0.0262(8) Uani 1 1 d . . . . .
C009 C 0.4566(4) 0.7598(4) 0.18817(12) 0.0248(8) Uani 1 1 d . . . . .
C00A C 0.6184(4) 1.0948(4) 0.30257(12) 0.0259(8) Uani 1 1 d . . . . .
C00B C 0.1796(4) 0.5527(5) 0.17551(13) 0.0316(8) Uani 1 1 d . . . . .
H00B H 0.063875 0.510240 0.186322 0.038 Uiso 1 1 calc R . . . .
C00C C 0.5024(4) 0.9429(4) 0.27163(12) 0.0265(8) Uani 1 1 d . . . . .
H00A H 0.365688 0.977122 0.266526 0.032 Uiso 1 1 calc R . . . .
H00C H 0.513300 0.830285 0.291456 0.032 Uiso 1 1 calc R . . . .
C00D C 0.1397(5) 0.3287(5) 0.10615(14) 0.0324(9) Uani 1 1 d . . . . .
C00E C 0.8336(4) 1.0365(5) 0.31009(13) 0.0322(8) Uani 1 1 d . . . . .
H00D H 0.911016 1.131030 0.328837 0.039 Uiso 1 1 calc R . . . .
H00E H 0.847386 0.924508 0.330190 0.039 Uiso 1 1 calc R . . . .
C00F C 0.2458(4) 0.4774(5) 0.13222(13) 0.0305(8) Uani 1 1 d . . . . .
C00G C 0.2733(5) 1.1531(5) 0.49334(15) 0.0345(8) Uani 1 1 d . . . . .
C00H C 0.0669(4) 1.1448(5) 0.57204(13) 0.0318(8) Uani 1 1 d . . . . .
C00I C 0.0450(5) 0.2030(5) 0.08709(14) 0.0330(9) Uani 1 1 d . . . . .
C00J C -0.1171(5) 1.2267(5) 0.56841(14) 0.0350(9) Uani 1 1 d . . . . .
H00J H -0.166951 1.288178 0.538605 0.042 Uiso 1 1 calc R . . . .
C00K C 0.7912(4) 0.8543(5) 0.22856(13) 0.0326(9) Uani 1 1 d . . . . .
H00F H 0.804700 0.740915 0.248019 0.039 Uiso 1 1 calc R . . . .
H00G H 0.842139 0.834450 0.195954 0.039 Uiso 1 1 calc R . . . .
C00L C -0.2803(5) -0.2367(5) 0.02283(13) 0.0336(9) Uani 1 1 d . . . . .
H00L H -0.352951 -0.334696 0.008196 0.040 Uiso 1 1 calc R . . . .
C00M C -0.2510(5) 0.0688(5) 0.04036(14) 0.0365(9) Uani 1 1 d . . . . .
H00M H -0.303768 0.186294 0.038287 0.044 Uiso 1 1 calc R . . . .
C00N C 0.5582(5) 1.0871(4) 0.44698(13) 0.0327(9) Uani 1 1 d . . . . .
H00N H 0.631123 1.053550 0.477697 0.039 Uiso 1 1 calc R . . . .
C00O C 0.6398(4) 1.0743(4) 0.40118(13) 0.0301(8) Uani 1 1 d . . . . .
H00O H 0.767401 1.032421 0.401921 0.036 Uiso 1 1 calc R . . . .
C00P C 0.4160(4) 0.5487(5) 0.11586(14) 0.0350(9) Uani 1 1 d . . . . .
H00P H 0.461792 0.503088 0.086298 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.1814(5) 1.1498(5) 0.52983(14) 0.0344(9) Uani 1 1 d . . . . .
C00R C 0.0137(5) -0.1280(5) 0.06874(13) 0.0340(9) Uani 1 1 d . . . . .
H00R H 0.138289 -0.148608 0.085407 0.041 Uiso 1 1 calc R . . . .
C00S C 0.2831(4) 0.6902(4) 0.20298(13) 0.0306(8) Uani 1 1 d . . . . .
H00S H 0.235708 0.737626 0.232121 0.037 Uiso 1 1 calc R . . . .
C00T C 0.5164(4) 0.6873(5) 0.14358(13) 0.0331(9) Uani 1 1 d . . . . .
H00T H 0.628793 0.733713 0.131826 0.040 Uiso 1 1 calc R . . . .
C00U C -0.0964(5) -0.2714(5) 0.04711(13) 0.0347(9) Uani 1 1 d . . . . .
H00U H -0.047215 -0.390234 0.048893 0.042 Uiso 1 1 calc R . . . .
C00V C 0.5579(5) 1.0896(4) 0.18840(13) 0.0338(9) Uani 1 1 d . . . . .
H00H H 0.605358 1.072135 0.155243 0.041 Uiso 1 1 calc R . . . .
H00I H 0.422208 1.127029 0.182376 0.041 Uiso 1 1 calc R . . . .
C00W C -0.2235(5) 1.2150(5) 0.60983(14) 0.0374(9) Uani 1 1 d . . . . .
H00W H -0.346647 1.268051 0.608363 0.045 Uiso 1 1 calc R . . . .
C00X C -0.1447(5) 1.1234(5) 0.65338(14) 0.0373(9) Uani 1 1 d . . . . .
H00X H -0.218622 1.115231 0.680864 0.045 Uiso 1 1 calc R . . . .
C00Y C 0.9074(4) 1.0054(5) 0.25838(14) 0.0387(10) Uani 1 1 d . . . . .
H00Y H 1.044807 0.968548 0.264126 0.046 Uiso 1 1 calc R . . . .
C00Z C 0.1333(5) 1.0580(5) 0.61790(14) 0.0348(9) Uani 1 1 d . . . . .
H00Z H 0.256602 1.004777 0.620699 0.042 Uiso 1 1 calc R . . . .
C010 C 0.6001(5) 1.2712(4) 0.27007(13) 0.0343(9) Uani 1 1 d . . . . .
H01A H 0.464292 1.308342 0.264303 0.041 Uiso 1 1 calc R . . . .
H01B H 0.673432 1.368981 0.288518 0.041 Uiso 1 1 calc R . . . .
C011 C 0.6776(5) 1.2397(5) 0.21845(14) 0.0417(10) Uani 1 1 d . . . . .
H011 H 0.666750 1.353738 0.198504 0.050 Uiso 1 1 calc R . . . .
C012 C 0.8916(5) 1.1816(6) 0.22743(15) 0.0473(11) Uani 1 1 d . . . . .
H01C H 0.941721 1.162643 0.194659 0.057 Uiso 1 1 calc R . . . .
H01D H 0.968466 1.276972 0.245964 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00L 1.344(5) . ?
N001 C00M 1.338(4) . ?
N002 C00X 1.335(4) . ?
N002 C00Z 1.341(4) . ?
C003 C006 1.391(5) . ?
C003 C00G 1.432(5) . ?
C003 C00N 1.392(4) . ?
C004 C00I 1.439(5) . ?
C004 C00M 1.391(4) . ?
C004 C00R 1.384(5) . ?
C005 C007 1.401(4) . ?
C005 C00A 1.528(4) . ?
C005 C00O 1.393(4) . ?
C006 C007 1.372(5) . ?
C008 C009 1.518(4) . ?
C008 C00C 1.542(4) . ?
C008 C00K 1.542(4) . ?
C008 C00V 1.544(5) . ?
C009 C00S 1.395(4) . ?
C009 C00T 1.386(5) . ?
C00A C00C 1.540(4) . ?
C00A C00E 1.535(4) . ?
C00A C010 1.540(4) . ?
C00B C00F 1.383(5) . ?
C00B C00S 1.384(5) . ?
C00D C00F 1.436(5) . ?
C00D C00I 1.200(5) . ?
C00E C00Y 1.516(5) . ?
C00F C00P 1.395(5) . ?
C00G C00Q 1.205(5) . ?
C00H C00J 1.396(5) . ?
C00H C00Q 1.430(5) . ?
C00H C00Z 1.386(5) . ?
C00J C00W 1.380(5) . ?
C00K C00Y 1.524(5) . ?
C00L C00U 1.375(5) . ?
C00N C00O 1.384(5) . ?
C00P C00T 1.382(5) . ?
C00R C00U 1.376(5) . ?
C00V C011 1.532(5) . ?
C00W C00X 1.377(5) . ?
C00Y C012 1.516(6) . ?
C010 C011 1.525(5) . ?
C011 C012 1.528(5) . ?

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
C00M N001 C00L 116.4(3) . . ?
C00X N002 C00Z 116.5(3) . . ?
C006 C003 C00G 119.9(3) . . ?
C006 C003 C00N 117.8(3) . . ?
C00N C003 C00G 122.2(3) . . ?
C00M C004 C00I 120.7(3) . . ?
C00R C004 C00I 121.8(3) . . ?
C00R C004 C00M 117.6(3) . . ?
C007 C005 C00A 120.5(3) . . ?
C00O C005 C007 116.2(3) . . ?
C00O C005 C00A 123.2(3) . . ?
C007 C006 C003 121.2(3) . . ?
C006 C007 C005 122.0(3) . . ?
C009 C008 C00C 112.7(2) . . ?
C009 C008 C00K 110.9(3) . . ?
C009 C008 C00V 109.8(3) . . ?
C00C C008 C00K 107.3(3) . . ?
C00C C008 C00V 107.8(3) . . ?
C00K C008 C00V 108.2(3) . . ?
C00S C009 C008 122.2(3) . . ?
C00T C009 C008 121.5(3) . . ?
C00T C009 C00S 116.3(3) . . ?
C005 C00A C00C 109.6(2) . . ?
C005 C00A C00E 111.7(3) . . ?
C005 C00A C010 111.3(3) . . ?
C00E C00A C00C 107.7(2) . . ?
C00E C00A C010 108.6(3) . . ?
C010 C00A C00C 107.9(2) . . ?
C00F C00B C00S 120.9(3) . . ?
C00A C00C C008 113.1(2) . . ?
C00I C00D C00F 175.8(4) . . ?
C00Y C00E C00A 110.3(3) . . ?
C00B C00F C00D 119.4(3) . . ?
C00B C00F C00P 118.2(3) . . ?
C00P C00F C00D 122.5(3) . . ?
C00Q C00G C003 175.0(4) . . ?
C00J C00H C00Q 121.0(3) . . ?
C00Z C00H C00J 117.5(3) . . ?
C00Z C00H C00Q 121.5(3) . . ?
C00D C00I C004 177.7(4) . . ?
C00W C00J C00H 118.8(3) . . ?
C00Y C00K C008 110.3(3) . . ?
N001 C00L C00U 123.6(3) . . ?
N001 C00M C004 124.2(3) . . ?
C00O C00N C003 120.5(3) . . ?
C00N C00O C005 122.3(3) . . ?
C00T C00P C00F 120.0(3) . . ?
C00G C00Q C00H 178.2(4) . . ?
C00U C00R C004 119.2(3) . . ?
C00B C00S C009 121.8(3) . . ?
C00P C00T C009 122.7(3) . . ?
C00L C00U C00R 119.1(3) . . ?
C011 C00V C008 110.4(3) . . ?
C00X C00W C00J 119.0(3) . . ?
N002 C00X C00W 123.9(3) . . ?
C00E C00Y C00K 110.7(3) . . ?
C00E C00Y C012 109.8(3) . . ?
C012 C00Y C00K 109.8(3) . . ?
N002 C00Z C00H 124.4(3) . . ?
C011 C010 C00A 110.4(3) . . ?
C010 C011 C00V 109.8(3) . . ?
C010 C011 C012 109.7(3) . . ?
C012 C011 C00V 109.5(3) . . ?
C00Y C012 C011 109.0(3) . . ?

_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 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_C_MSO3
_database_code_depnum_ccdc_archive 'CCDC 1993281'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C144 H119 N8 Pd2, 2(C18 H9 N O8 S2), 5(C3 H7 N O)'
_chemical_formula_sum            'C195 H171 N15 O21 Pd2 S4'
_chemical_formula_weight         3401.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C188 H178 N10 O12 Pd2 S4'
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'
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'
S S 0.3331 0.5567 '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                   17.7223(9)
_cell_length_b                   25.0866(16)
_cell_length_c                   27.1532(15)
_cell_angle_alpha                115.589(6)
_cell_angle_beta                 98.126(5)
_cell_angle_gamma                101.174(5)
_cell_volume                     10330.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    119.99(14)
_cell_measurement_theta_max      39.1870
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 9 -8 0.0228
9 -9 8 0.0010
-5 -13 8 0.2576
5 -4 14 0.0010
-5 4 -14 0.0309
10 -1 4 0.0869
-3 3 14 0.0264

_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.085
_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
-9.0000 9.0004 -8.0000 -0.5052 0.0675 -0.8381
9.0000 -9.0004 8.0000 0.5052 -0.0675 0.8381
-5.0001 -12.9998 7.9999 0.8493 -0.1438 -0.5072
5.0000 -4.0004 14.0001 0.2511 -0.6354 0.7391
-5.0000 4.0004 -14.0001 -0.2511 0.6354 -0.7391
10.0000 -1.0004 4.0000 0.0007 -0.0635 0.9873
-3.0000 2.9998 14.0002 -0.1144 -0.9663 0.1617

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23428
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        35.425
_diffrn_reflns_theta_max         35.425
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00 104.00   1.00   60.00    --   32.60  77.00 150.00  102
  2  ω      2.00 104.00   1.00   60.00    --   32.60  77.00  30.00  102
  3  ω      2.00 104.00   1.00   60.00    --   32.60  77.00   0.00  102
  4  ω      2.00 104.00   1.00   60.00    --   32.60  77.00  90.00  102
  5  ω      2.00 104.00   1.00   60.00    --   32.60  77.00-120.00  102
  6  ω      2.00 104.00   1.00   60.00    --   32.60  77.00 -60.00  102
  7  ω    -63.00  38.00   1.00   60.00    --  -33.07  77.00-150.00  101
  8  ω     57.00  58.00   1.00   60.00    --   32.60 178.00 150.00    1
;
_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      -0.0072860000
_diffrn_orient_matrix_UB_12      -0.0605374000
_diffrn_orient_matrix_UB_13      0.0032381000
_diffrn_orient_matrix_UB_21      0.0142872000
_diffrn_orient_matrix_UB_22      -0.0309475000
_diffrn_orient_matrix_UB_23      -0.0593309000
_diffrn_orient_matrix_UB_31      0.0902060000
_diffrn_orient_matrix_UB_32      0.0206067000
_diffrn_orient_matrix_UB_33      0.0264615000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                5899
_reflns_number_total             8949
_reflns_odcompleteness_completeness 97.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     38.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.308
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2143
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     5901
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1592
_refine_ls_restrained_S_all      1.673
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4095
_refine_ls_wR_factor_ref         0.4501
_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
 C81-C80
 1.3 with sigma of 0.02
 C81-C82
 1.3 with sigma of 0.02
 C83-C82
 1.3 with sigma of 0.02
 C84-C83
 1.3 with sigma of 0.02
 C84-C85
 1.3 with sigma of 0.02
 C81-C85
 2.4 with sigma of 0.02
 C80-C84
 2.4 with sigma of 0.02
 C85-C83
 2.4 with sigma of 0.02
 C84-C82
 2.4 with sigma of 0.02
 C226-O201 = C226-O202 = C226-O203
 2.4 with sigma of 0.02
 C220-C227 = C225-C228 = C226-C219
 2.6 with sigma of 0.02
 C220-C221 = C221-C222 = C222-C223 = C223-C224 = C224-C225 = C225-C220
 1.4 with sigma of 0.01
 C225-C226 = C226-C227 = C227-C228 = C228-C219
 1.4 with sigma of 0.01
 C220-C222 = C221-C223 = C222-C224 = C223-C225 = C224-C220 = C225-C221 = C218-
 C228
 2.3 with sigma of 0.01
 C211-C214
 2.5 with sigma of 0.01
 N211-C220 = C218-C221 = C219-C217
 2.4 with sigma of 0.01
 N211-C217 = N211-C218 = C218-C219 = C219-C220 = C220-C221 = C221-C217
 1.4 with sigma of 0.01
 O214-C217 = O215-C218
 1.15 with sigma of 0.02
 S211-C211 = S201-C226
 1.7 with sigma of 0.01
 O211-O212 = O212-O213 = O213-O211
 2.4 with sigma of 0.02
 C215-O214 = C215-O215
 2.67 with sigma of 0.02
 N211-O214 = N211-O215
 2.25 with sigma of 0.02
 N211-C219 = C218-C220 = C219-C221 = C220-C217 = C221-N211 = C217-C218
 2.2 with sigma of 0.01
 C161-C163 \\sim C163-C162
 with sigma of 0.02
 C161-C162 \\sim C162-C163
 with sigma of 0.02
 C159-C166 \\sim C160-C167 \\sim C165-C168
 with sigma of 0.02
 C197-C195 \\sim C195-C196
 with sigma of 0.02
 C195-C196 \\sim C196-C197
 with sigma of 0.02
 S211-O211 \\sim S211-O212 \\sim S211-O213
 with sigma of 0.02
 C211-O211 \\sim C211-O212 \\sim C211-O213
 with sigma of 0.02
 C211-C212 \\sim C212-C213 \\sim C213-C214 \\sim C214-C215 \\sim C215-C216
\\sim C216-C211
 with sigma of 0.02
 C211-C213 \\sim C212-C214 \\sim C213-C215 \\sim C214-C216 \\sim C215-C211
\\sim C216-C212
 with sigma of 0.02
 C211-C214 \\sim C212-C215 \\sim C213-C216
 with sigma of 0.02
 S211-C216 \\sim S211-C212
 with sigma of 0.02
 N211-C214 \\sim N211-C216
 with sigma of 0.02
 C225-S201 \\sim S201-C227
 with sigma of 0.02
3. Restrained planarity
 C211, C212, C213, C214, C215, C216, S211
 with sigma of 0.1
 N211, C217, C218, C219, C220, C221
 with sigma of 0.001
 C220, C221, C222, C223, C224, C225
 with sigma of 0.01
 C220, C225, C226, C227, C228, C219
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C02Z) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(O195)
\\sim Ueq, Uanis(S151) \\sim Ueq, Uanis(O154) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C85) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.001
5.a Everything fixed:
 H18A, H18B, H18C
5.b Ternary CH refined with riding coordinates:
 C128(H128), C126(H126), C90(H90), C91(H91), C18(H18), C21(H21), C57(H57),
 C54(H54)
5.c Secondary CH2 refined with riding coordinates:
 C125(H12A,H12B), C16(H16A,H16B), C123(H12C,H12D), C124(H12E,H12F), C129(H12G,
 H12H), C130(H13A,H13B), C02Z(H02A,H02B), C17(H17A,H17B), C15(H15A,H15B),
 C87(H87A,H87B), C51(H51A,H51B), C89(H89A,H89B), C22(H22A,H22B), C127(H12I,
 H12J), C92(H92A,H92B), C93(H93A,H93B), C56(H56A,H56B), C52(H52A,H52B),
 C55(H55A,H55B), C53(H53A,H53B), C88(H88A,H88B), C20(H20A,H20B), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C104(H104), C113(H113), C25(H25), C152(H152), C192(H192), C68(H68), C72(H72),
 C153(H153), C36(H36), C9(H9), C117(H117), C32(H32), C140(H140), C156(H156),
 C10(H10), C97(H97), C26(H26), C137(H137), C108(H108), C111(H111), C35(H35),
 C121(H121), C120(H120), C71(H71), C107(H107), C73(H73), C98(H98), C75(H75),
 C74(H74), C34(H34), C41(H41), C110(H110), C29(H29), C101(H101), C144(H144),
 C38(H38), C39(H39), C109(H109), C143(H143), C12(H12), C133(H133), C5(H5),
 C37(H37), C136(H136), C100(H100), C1(H1), C167(H167), C154(H154), C2(H2),
 C142(H142), C28(H28), C77(H77), C13(H13), C65(H65), C3(H3), C106(H106),
 C118(H118), C45(H45), C64(H64), C134(H134), C197(H197), C161(H161), C1AA(H1AA),
  C70(H70), C58(H58), C168(H168), C61(H61), C48(H48), C62(H62), C183(H183),
 C49(H49), C46(H46), C81(H81), C173(H173), C82(H82), C84(H84), C85(H85),
 C2AA(H2AA), C164(H164), C213(H213), C212(H212), C214(H214), C216(H216),
 C224(H224), C222(H222), C223(H223), C228(H228), C227(H227)
5.e Idealised Me refined as rotating group:
 C191(H19C,H19D,H19E), C193(H19F,H19G,H19H), C171(H17C,H17D,H17E), C172(H17F,
 H17G,H17H), C163(H16C,H16D,H16E), C196(H19I,H19J,H19K), C195(H19L,H19M,H19N),
 C162(H16F,H16G,H16H), C181(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.06136(13) -0.01291(10) 0.71930(9) 0.0453(12) Uani 1 1 d . U . . .
Pd1 Pd 0.74950(13) 0.68761(10) 0.72734(10) 0.0508(12) Uani 1 1 d . U . . .
S151 S -0.1017(5) -0.1449(4) 0.7449(4) 0.046(2) Uani 1 1 d . U . . .
S152 S -0.2149(8) 0.2184(6) 1.1381(5) 0.116(4) Uani 1 1 d . U . . .
O152 O -0.1415(11) -0.2108(8) 0.7131(8) 0.057(5) Uani 1 1 d . U . . .
N4 N 0.7667(14) 0.6306(11) 0.6533(10) 0.054(3) Uani 1 1 d . U . . .
N2 N 0.7319(14) 0.7442(11) 0.8014(10) 0.052(3) Uani 1 1 d . U . . .
N8 N 0.0798(13) -0.0755(11) 0.6471(10) 0.046(3) Uani 1 1 d . U . . .
O191 O 0.9856(13) 0.7037(10) 0.5940(9) 0.064(6) Uani 1 1 d . U . . .
O153 O -0.0569(11) -0.1306(7) 0.7985(8) 0.044(5) Uani 1 1 d . U . . .
O195 O 0.0886(16) 0.0047(12) 1.0562(11) 0.116(8) Uani 1 1 d . U . . .
N151 N -0.2459(15) 0.0013(12) 0.8714(11) 0.068(4) Uani 1 1 d . U . . .
O151 O -0.0505(11) -0.1215(8) 0.7161(7) 0.052(4) Uani 1 1 d . U . . .
O159 O -0.3251(12) -0.0769(11) 0.8721(9) 0.076(5) Uani 1 1 d . U . . .
N6 N 0.0439(14) 0.0505(11) 0.7910(10) 0.052(4) Uani 1 1 d . U . . .
O154 O -0.2838(15) 0.2028(10) 1.1407(9) 0.087(5) Uani 1 1 d . U . . .
O158 O -0.1632(12) 0.0798(9) 0.8681(8) 0.068(5) Uani 1 1 d . U . . .
O155 O -0.1731(13) 0.1911(9) 1.1699(8) 0.070(5) Uani 1 1 d . U . . .
N7 N -0.0328(14) -0.0032(11) 0.6741(9) 0.051(4) Uani 1 1 d . U . . .
C158 C -0.291(2) -0.0225(18) 0.8991(15) 0.070(4) Uani 1 1 d . U . . .
N1 N 0.6544(15) 0.6948(11) 0.6841(10) 0.055(3) Uani 1 1 d . U . . .
N191 N 1.0609(17) 0.7119(14) 0.6751(13) 0.065(7) Uani 1 1 d . U . . .
N3 N 0.8482(15) 0.6826(12) 0.7700(10) 0.059(4) Uani 1 1 d . U . . .
C122 C 0.4521(18) 0.0480(13) 0.4258(12) 0.046(4) Uani 1 1 d . U . . .
C104 C 0.233(2) 0.0102(14) 0.7714(13) 0.056(4) Uani 1 1 d . U . . .
H104 H 0.240083 0.032282 0.751482 0.067 Uiso 1 1 calc R . . . .
C155 C -0.240(2) -0.0390(15) 0.8144(15) 0.060(4) Uani 1 1 d . U . . .
C11 C 0.139(2) 0.4912(15) 0.5926(12) 0.058(4) Uani 1 1 d . U . . .
O181 O 0.7949(15) 0.2952(12) 0.3992(11) 0.125(8) Uani 1 1 d . U . . .
C113 C 0.1214(17) -0.0608(14) 0.6146(12) 0.051(4) Uani 1 1 d . U . . .
H113 H 0.142445 -0.019029 0.626323 0.061 Uiso 1 1 calc R . . . .
C25 C -0.1103(18) 0.2740(14) 0.5980(11) 0.053(4) Uani 1 1 d . U . . .
H25 H -0.151796 0.291996 0.599971 0.064 Uiso 1 1 calc R . . . .
C152 C -0.2292(19) -0.1150(13) 0.7109(14) 0.054(4) Uani 1 1 d . U . . .
H152 H -0.225949 -0.140672 0.674806 0.065 Uiso 1 1 calc R . . . .
C125 C 0.4811(16) 0.1223(11) 0.4598(11) 0.049(3) Uani 1 1 d . U . . .
H12A H 0.504137 0.136642 0.499498 0.058 Uiso 1 1 calc R . . . .
H12B H 0.436809 0.139025 0.456462 0.058 Uiso 1 1 calc R . . . .
C192 C 1.029(2) 0.6853(18) 0.6183(17) 0.070(8) Uani 1 1 d . U . . .
H192 H 1.041549 0.649683 0.595771 0.084 Uiso 1 1 calc R . . . .
C68 C 0.0725(17) 0.1066(15) 0.8105(13) 0.055(4) Uani 1 1 d . U . . .
H68 H 0.101021 0.121126 0.790396 0.066 Uiso 1 1 calc R . . . .
N5 N 0.1544(14) -0.0228(11) 0.7627(10) 0.053(3) Uani 1 1 d . U . . .
C33 C -0.086(2) 0.0477(14) 0.6307(13) 0.051(4) Uani 1 1 d . U . . .
C105 C 0.291(2) 0.0130(15) 0.8016(14) 0.057(4) Uani 1 1 d . U . . .
C24 C -0.036(2) 0.3066(14) 0.5947(12) 0.055(4) Uani 1 1 d . U . . .
N195 N 0.070(2) -0.0532(16) 0.9656(14) 0.120(9) Uani 1 1 d . U . . .
C132 C 0.5763(18) 0.2142(14) 0.4653(12) 0.053(4) Uani 1 1 d . U . . .
C128 C 0.4787(17) 0.0519(12) 0.3404(12) 0.047(4) Uani 1 1 d . U . . .
H128 H 0.452478 0.038196 0.300995 0.056 Uiso 1 1 calc R . . . .
C72 C 0.0147(16) 0.0340(14) 0.8267(13) 0.054(4) Uani 1 1 d . U . . .
H72 H -0.000715 -0.008228 0.814623 0.065 Uiso 1 1 calc R . . . .
C16 C 0.0517(17) 0.3988(13) 0.5934(12) 0.057(4) Uani 1 1 d . U . . .
H16A H 0.086978 0.408923 0.628921 0.068 Uiso 1 1 calc R . . . .
H16B H 0.070244 0.370908 0.563187 0.068 Uiso 1 1 calc R . . . .
C96 C 0.659(2) 0.1605(17) 0.8009(14) 0.083(4) Uani 1 1 d . U . . .
C153 C -0.2909(19) -0.0855(13) 0.7186(14) 0.058(5) Uani 1 1 d . U . . .
H153 H -0.328080 -0.091992 0.687285 0.069 Uiso 1 1 calc R . . . .
C36 C -0.1031(19) -0.0433(14) 0.6572(12) 0.053(4) Uani 1 1 d . U . . .
H36 H -0.107381 -0.075869 0.665507 0.063 Uiso 1 1 calc R . . . .
C9 C 0.2276(19) 0.5728(14) 0.5885(12) 0.055(5) Uani 1 1 d . U . . .
H9 H 0.237303 0.604999 0.579556 0.067 Uiso 1 1 calc R . . . .
C117 C 0.3115(16) 0.0352(13) 0.5200(12) 0.048(4) Uani 1 1 d . U . . .
H117 H 0.299517 0.059831 0.553201 0.058 Uiso 1 1 calc R . . . .
C116 C 0.2818(17) -0.0276(14) 0.4919(13) 0.046(4) Uani 1 1 d . U . . .
C119 C 0.3932(17) 0.0248(13) 0.4490(12) 0.046(4) Uani 1 1 d . U . . .
C131 C 0.5471(18) 0.1431(13) 0.4311(12) 0.047(4) Uani 1 1 d . U . . .
C32 C -0.0252(19) 0.0418(14) 0.6571(12) 0.051(4) Uani 1 1 d . U . . .
H32 H 0.024827 0.068166 0.665178 0.061 Uiso 1 1 calc R . . . .
C140 C 0.7222(17) 0.5692(13) 0.6269(13) 0.054(4) Uani 1 1 d . U . . .
H140 H 0.688525 0.554690 0.644471 0.065 Uiso 1 1 calc R . . . .
C156 C -0.1828(19) -0.0682(14) 0.8067(14) 0.060(4) Uani 1 1 d . U . . .
H156 H -0.146542 -0.061666 0.838524 0.072 Uiso 1 1 calc R . . . .
C31 C -0.0772(17) 0.1036(15) 0.6168(12) 0.050(4) Uani 1 1 d . U . . .
C10 C 0.1472(19) 0.5429(13) 0.5840(11) 0.058(4) Uani 1 1 d . U . . .
H10 H 0.104344 0.556753 0.576022 0.070 Uiso 1 1 calc R . . . .
C27 C -0.0568(19) 0.1963(15) 0.6024(12) 0.052(4) Uani 1 1 d . U . . .
C86 C 0.833(2) 0.2729(18) 0.7877(16) 0.095(4) Uani 1 1 d . U . . .
C97 C 0.644(2) 0.1016(16) 0.7985(13) 0.083(4) Uani 1 1 d . U . . .
H97 H 0.681895 0.079843 0.792997 0.099 Uiso 1 1 calc R . . . .
C26 C -0.1237(19) 0.2208(14) 0.5985(11) 0.051(4) Uani 1 1 d . U . . .
H26 H -0.174339 0.199710 0.596413 0.061 Uiso 1 1 calc R . . . .
C14 C 0.0567(18) 0.4565(14) 0.5888(13) 0.057(4) Uani 1 1 d . U . . .
C137 C 0.6394(17) 0.2417(13) 0.4500(12) 0.053(4) Uani 1 1 d . U . . .
H137 H 0.664549 0.217444 0.424927 0.064 Uiso 1 1 calc R . . . .
C83 C 0.850(2) 0.3330(14) 0.7918(16) 0.107(3) Uani 1 1 d D U . . .
C108 C 0.143(2) -0.0605(14) 0.7856(12) 0.053(4) Uani 1 1 d . U . . .
H108 H 0.092170 -0.085275 0.778899 0.064 Uiso 1 1 calc R . . . .
C111 C 0.1007(16) -0.1613(14) 0.5467(12) 0.049(4) Uani 1 1 d . U . . .
H111 H 0.107891 -0.190567 0.513491 0.059 Uiso 1 1 calc R . . . .
C157 C -0.202(2) 0.0635(16) 0.8956(15) 0.070(4) Uani 1 1 d . U . . .
C35 C -0.1707(19) -0.0403(14) 0.6281(12) 0.051(5) Uani 1 1 d . U . . .
H35 H -0.220160 -0.068325 0.618005 0.061 Uiso 1 1 calc R . . . .
C121 C 0.3074(16) -0.0645(14) 0.4485(12) 0.048(4) Uani 1 1 d . U . . .
H121 H 0.289068 -0.107060 0.433702 0.057 Uiso 1 1 calc R . . . .
C123 C 0.5243(16) 0.0215(13) 0.4273(12) 0.049(4) Uani 1 1 d . U . . .
H12C H 0.549693 0.034349 0.466263 0.058 Uiso 1 1 calc R . . . .
H12D H 0.505043 -0.023184 0.407797 0.058 Uiso 1 1 calc R . . . .
C30 C -0.0635(17) 0.1420(16) 0.6079(12) 0.049(5) Uani 1 1 d . U . . .
C120 C 0.3605(16) -0.0402(13) 0.4253(12) 0.048(4) Uani 1 1 d . U . . .
H120 H 0.374922 -0.066632 0.394093 0.058 Uiso 1 1 calc R . . . .
C71 C 0.0044(17) 0.0691(14) 0.8770(13) 0.054(5) Uani 1 1 d . U . . .
H71 H -0.019554 0.053006 0.897958 0.065 Uiso 1 1 calc R . . . .
N171 N -0.448(2) 0.1202(17) 0.9673(16) 0.134(9) Uani 1 1 d . U . . .
C151 C -0.1755(19) -0.1052(14) 0.7568(15) 0.054(4) Uani 1 1 d . U . . .
C107 C 0.2061(18) -0.0616(13) 0.8184(12) 0.055(5) Uani 1 1 d . U . . .
H107 H 0.198413 -0.082966 0.838874 0.066 Uiso 1 1 calc R . . . .
C73 C 0.916(2) 0.7275(15) 0.7886(12) 0.062(4) Uani 1 1 d . U . . .
H73 H 0.919528 0.764767 0.788137 0.075 Uiso 1 1 calc R . . . .
C4 C 0.518(2) 0.6678(15) 0.6384(13) 0.058(4) Uani 1 1 d . U . . .
C124 C 0.4188(16) 0.0281(12) 0.3642(11) 0.046(4) Uani 1 1 d . U . . .
H12E H 0.401165 -0.016583 0.343212 0.056 Uiso 1 1 calc R . . . .
H12F H 0.372981 0.043102 0.360175 0.056 Uiso 1 1 calc R . . . .
C98 C 0.569(2) 0.0781(16) 0.8049(13) 0.076(5) Uani 1 1 d . U . . .
H98 H 0.557562 0.041537 0.807205 0.091 Uiso 1 1 calc R . . . .
C75 C 0.986(2) 0.6600(15) 0.8135(13) 0.070(5) Uani 1 1 d . U . . .
H75 H 1.032151 0.653084 0.827417 0.084 Uiso 1 1 calc R . . . .
C129 C 0.6132(17) 0.1163(12) 0.4346(11) 0.047(4) Uani 1 1 d . U . . .
H12G H 0.636279 0.129177 0.473972 0.057 Uiso 1 1 calc R . . . .
H12H H 0.653997 0.132758 0.420409 0.057 Uiso 1 1 calc R . . . .
C74 C 0.985(2) 0.7111(15) 0.8101(13) 0.066(5) Uani 1 1 d . U . . .
H74 H 1.033980 0.740538 0.822866 0.079 Uiso 1 1 calc R . . . .
C141 C 0.7288(18) 0.5299(14) 0.5740(13) 0.053(4) Uani 1 1 d . U . . .
C50 C 0.255(2) 0.6262(15) 0.9532(14) 0.072(4) Uani 1 1 d . U . . .
C34 C -0.1598(18) 0.0080(13) 0.6148(12) 0.054(4) Uani 1 1 d . U . . .
H34 H -0.202749 0.013089 0.595082 0.064 Uiso 1 1 calc R . . . .
C139 C 0.6916(18) 0.4636(16) 0.5525(13) 0.056(4) Uani 1 1 d . U . . .
C126 C 0.5877(17) 0.0421(12) 0.3998(11) 0.046(4) Uani 1 1 d . U . . .
H126 H 0.632887 0.025301 0.401701 0.055 Uiso 1 1 calc R . . . .
C41 C 0.6727(18) 0.7237(14) 0.8208(13) 0.060(4) Uani 1 1 d . U . . .
H41 H 0.641153 0.682977 0.801424 0.072 Uiso 1 1 calc R . . . .
O156 O -0.1596(15) 0.2828(11) 1.1536(10) 0.118(7) Uani 1 1 d . U . . .
C135 C 0.6348(18) 0.3414(15) 0.5100(13) 0.055(4) Uani 1 1 d . U . . .
C110 C 0.0541(16) -0.1786(14) 0.5769(12) 0.049(5) Uani 1 1 d . U . . .
H110 H 0.031293 -0.220035 0.565460 0.059 Uiso 1 1 calc R . . . .
C29 C 0.0243(19) 0.2848(14) 0.6000(11) 0.053(4) Uani 1 1 d . U . . .
H29 H 0.074515 0.307853 0.603525 0.063 Uiso 1 1 calc R . . . .
C130 C 0.5064(17) 0.1226(12) 0.3698(11) 0.049(4) Uani 1 1 d . U . . .
H13A H 0.543435 0.136919 0.351951 0.058 Uiso 1 1 calc R . . . .
H13B H 0.461468 0.138992 0.367811 0.058 Uiso 1 1 calc R . . . .
C101 C 0.601(2) 0.1896(17) 0.8050(13) 0.085(4) Uani 1 1 d . U . . .
H101 H 0.609616 0.227271 0.804671 0.102 Uiso 1 1 calc R . . . .
C144 C 0.8078(17) 0.6495(14) 0.6261(13) 0.054(4) Uani 1 1 d . U . . .
H144 H 0.831349 0.691750 0.642175 0.065 Uiso 1 1 calc R . . . .
C63 C 0.127(2) 0.3372(16) 0.9063(14) 0.070(5) Uani 1 1 d . U . . .
C69 C 0.0633(18) 0.1492(15) 0.8620(14) 0.056(4) Uani 1 1 d . U . . .
C38 C 0.7770(18) 0.8433(14) 0.8869(13) 0.054(5) Uani 1 1 d . U . . .
H38 H 0.814796 0.881470 0.908014 0.064 Uiso 1 1 calc R . . . .
C39 C 0.7116(18) 0.8244(14) 0.9068(13) 0.054(4) Uani 1 1 d . U . . .
H39 H 0.705176 0.850441 0.941740 0.064 Uiso 1 1 calc R . . . .
C109 C 0.0422(17) -0.1341(14) 0.6235(12) 0.050(4) Uani 1 1 d . U . . .
H109 H 0.004293 -0.146242 0.639943 0.059 Uiso 1 1 calc R . . . .
C02Z C 0.751(2) 0.2485(16) 0.7965(15) 0.094(4) Uani 1 1 d . U . . .
H02A H 0.746335 0.276660 0.833359 0.112 Uiso 1 1 calc R . . . .
H02B H 0.708341 0.245844 0.768056 0.112 Uiso 1 1 calc R . . . .
C143 C 0.8202(17) 0.6130(13) 0.5752(13) 0.054(5) Uani 1 1 d . U . . .
H143 H 0.854056 0.627827 0.557875 0.065 Uiso 1 1 calc R . . . .
C99 C 0.512(2) 0.1090(18) 0.8078(14) 0.076(5) Uani 1 1 d . U . . .
C112 C 0.1354(18) -0.1008(15) 0.5667(13) 0.049(4) Uani 1 1 d . U . . .
C12 C 0.2026(19) 0.4694(14) 0.6006(11) 0.058(4) Uani 1 1 d . U . . .
H12 H 0.193763 0.431735 0.600904 0.070 Uiso 1 1 calc R . . . .
C17 C 0.0264(16) 0.5006(13) 0.6320(12) 0.059(4) Uani 1 1 d . U . . .
H17A H 0.031356 0.537501 0.627810 0.071 Uiso 1 1 calc R . . . .
H17B H 0.057776 0.512355 0.669325 0.071 Uiso 1 1 calc R . . . .
C133 C 0.5376(17) 0.2513(13) 0.4996(12) 0.051(4) Uani 1 1 d . U . . .
H133 H 0.494004 0.233611 0.508480 0.062 Uiso 1 1 calc R . . . .
N161 N -0.5002(18) -0.1418(14) 0.8038(12) 0.090(7) Uani 1 1 d . U . . .
C95 C 0.744(2) 0.1868(17) 0.7922(16) 0.090(4) Uani 1 1 d . U . . .
C5 C 0.581(2) 0.6633(13) 0.6743(12) 0.060(4) Uani 1 1 d . U . . .
H5 H 0.569227 0.638164 0.690927 0.072 Uiso 1 1 calc R . . . .
C37 C 0.7804(18) 0.8007(14) 0.8337(13) 0.054(4) Uani 1 1 d . U . . .
H37 H 0.820943 0.813369 0.819418 0.065 Uiso 1 1 calc R . . . .
C40 C 0.6598(19) 0.7685(15) 0.8742(13) 0.058(4) Uani 1 1 d . U . . .
C60 C 0.161(2) 0.4561(15) 0.9368(14) 0.072(4) Uani 1 1 d . U . . .
N181 N 0.732(3) 0.199(2) 0.3252(19) 0.147(10) Uani 1 1 d . U . . .
C23 C -0.0323(18) 0.3656(14) 0.5905(13) 0.056(4) Uani 1 1 d . U . . .
C90 C 0.835(2) 0.1579(17) 0.7281(16) 0.091(4) Uani 1 1 d . U . . .
H90 H 0.841035 0.128449 0.691646 0.109 Uiso 1 1 calc R . . . .
C15 C 0.0032(16) 0.4361(13) 0.5306(12) 0.058(4) Uani 1 1 d . U . . .
H15A H 0.002992 0.472082 0.525515 0.069 Uiso 1 1 calc R . . . .
H15B H 0.024534 0.409394 0.501571 0.069 Uiso 1 1 calc R . . . .
C87 C 0.843(2) 0.2233(15) 0.7315(14) 0.095(4) Uani 1 1 d . U . . .
H87A H 0.894388 0.238189 0.726660 0.114 Uiso 1 1 calc R . . . .
H87B H 0.802716 0.218472 0.700359 0.114 Uiso 1 1 calc R . . . .
C136 C 0.6635(18) 0.3045(14) 0.4722(13) 0.058(4) Uani 1 1 d . U . . .
H136 H 0.702698 0.321585 0.459529 0.069 Uiso 1 1 calc R . . . .
C100 C 0.527(2) 0.1619(16) 0.8096(13) 0.077(5) Uani 1 1 d . U . . .
H100 H 0.488045 0.182418 0.814021 0.093 Uiso 1 1 calc R . . . .
C51 C 0.2469(18) 0.5517(13) 0.9369(13) 0.072(4) Uani 1 1 d . U . . .
H51A H 0.242593 0.527193 0.897012 0.086 Uiso 1 1 calc R . . . .
H51B H 0.292992 0.548720 0.958435 0.086 Uiso 1 1 calc R . . . .
C1 C 0.665(2) 0.7338(14) 0.6646(13) 0.057(4) Uani 1 1 d . U . . .
H1 H 0.716639 0.758745 0.675104 0.068 Uiso 1 1 calc R . . . .
C103 C 0.372(2) 0.0459(15) 0.8062(13) 0.064(5) Uani 1 1 d . U . . .
C0AA C -0.292(2) 0.0228(17) 0.9581(15) 0.077(4) Uani 1 1 d . U . . .
C66 C 0.1097(19) 0.2682(17) 0.8902(13) 0.067(5) Uani 1 1 d . U . . .
C167 C -0.164(2) 0.2074(14) 1.0406(14) 0.090(5) Uani 1 1 d D U . . .
H167 H -0.137112 0.249235 1.058225 0.108 Uiso 1 1 calc R . . . .
C89 C 0.895(2) 0.2766(16) 0.8336(15) 0.096(4) Uani 1 1 d . U . . .
H89A H 0.887129 0.304115 0.869657 0.115 Uiso 1 1 calc R . . . .
H89B H 0.946358 0.295002 0.831156 0.115 Uiso 1 1 calc R . . . .
C154 C -0.2954(19) -0.0493(14) 0.7696(14) 0.061(4) Uani 1 1 d . U . . .
H154 H -0.336505 -0.030988 0.774570 0.073 Uiso 1 1 calc R . . . .
C2 C 0.6090(18) 0.7437(13) 0.6300(12) 0.058(5) Uani 1 1 d . U . . .
H2 H 0.623153 0.771760 0.616733 0.070 Uiso 1 1 calc R . . . .
C22 C -0.0876(18) 0.3458(13) 0.5301(12) 0.058(4) Uani 1 1 d . U . . .
H22A H -0.070413 0.315887 0.500432 0.069 Uiso 1 1 calc R . . . .
H22B H -0.142415 0.327496 0.527546 0.069 Uiso 1 1 calc R . . . .
C127 C 0.5478(17) 0.0260(13) 0.3397(11) 0.048(4) Uani 1 1 d . U . . .
H12I H 0.585532 0.043120 0.324024 0.058 Uiso 1 1 calc R . . . .
H12J H 0.529822 -0.018392 0.316316 0.058 Uiso 1 1 calc R . . . .
C92 C 0.8074(19) 0.1921(16) 0.8438(14) 0.090(4) Uani 1 1 d . U . . .
H92A H 0.799192 0.152676 0.843785 0.108 Uiso 1 1 calc R . . . .
H92B H 0.802798 0.222549 0.879646 0.108 Uiso 1 1 calc R . . . .
C191 C 1.110(2) 0.6926(15) 0.7012(13) 0.071(9) Uani 1 1 d . U . . .
H19C H 1.104053 0.649807 0.677365 0.107 Uiso 1 1 calc GR . . . .
H19D H 1.096816 0.697851 0.735892 0.107 Uiso 1 1 calc GR . . . .
H19E H 1.163664 0.716274 0.709280 0.107 Uiso 1 1 calc GR . . . .
C160 C -0.249(2) 0.0788(14) 0.9804(15) 0.080(4) Uani 1 1 d D U . . .
C142 C 0.7782(18) 0.5528(14) 0.5524(13) 0.057(4) Uani 1 1 d . U . . .
H142 H 0.785668 0.525503 0.518323 0.068 Uiso 1 1 calc R . . . .
C8 C 0.289(2) 0.5554(15) 0.6052(12) 0.057(4) Uani 1 1 d . U . . .
C6AA C 0.441(2) 0.6254(14) 0.6240(12) 0.060(5) Uani 1 1 d . U . . .
C28 C 0.0168(18) 0.2284(13) 0.6008(11) 0.053(4) Uani 1 1 d . U . . .
H28 H 0.059925 0.212307 0.600149 0.064 Uiso 1 1 calc R . . . .
C77 C 0.848(2) 0.6313(16) 0.7706(13) 0.068(4) Uani 1 1 d . U . . .
H77 H 0.799592 0.600510 0.753067 0.082 Uiso 1 1 calc R . . . .
C159 C -0.204(2) 0.1019(16) 0.9532(13) 0.079(4) Uani 1 1 d D U . . .
C91 C 0.895(2) 0.2133(16) 0.8331(15) 0.091(4) Uani 1 1 d . U . . .
H91 H 0.938825 0.218914 0.863118 0.109 Uiso 1 1 calc R . . . .
C44 C 0.470(2) 0.6981(15) 0.9157(15) 0.066(4) Uani 1 1 d . U . . .
C13 C 0.2803(19) 0.5025(14) 0.6084(11) 0.059(5) Uani 1 1 d . U . . .
H13 H 0.323694 0.488856 0.615480 0.070 Uiso 1 1 calc R . . . .
C65 C 0.0943(19) 0.4317(14) 0.9518(13) 0.074(4) Uani 1 1 d . U . . .
H65 H 0.059935 0.453175 0.968769 0.089 Uiso 1 1 calc R . . . .
C3 C 0.5294(18) 0.7079(13) 0.6164(12) 0.057(4) Uani 1 1 d . U . . .
H3 H 0.487567 0.711364 0.594241 0.068 Uiso 1 1 calc R . . . .
C166 C -0.202(2) 0.1862(17) 1.0657(13) 0.090(4) Uani 1 1 d D U . . .
C59 C 0.170(2) 0.5289(15) 0.9524(14) 0.073(4) Uani 1 1 d . U . . .
C102 C 0.431(2) 0.0761(15) 0.8068(13) 0.067(5) Uani 1 1 d . U . . .
C76 C 0.909(2) 0.6164(17) 0.7935(14) 0.073(4) Uani 1 1 d . U . . .
C193 C 1.0584(19) 0.7705(14) 0.7108(13) 0.073(8) Uani 1 1 d . U . . .
H19F H 1.096927 0.800373 0.707076 0.109 Uiso 1 1 calc GR . . . .
H19G H 1.070394 0.777611 0.749073 0.109 Uiso 1 1 calc GR . . . .
H19H H 1.006295 0.774393 0.700959 0.109 Uiso 1 1 calc GR . . . .
C93 C 0.750(2) 0.1405(15) 0.7338(14) 0.091(4) Uani 1 1 d . U . . .
H93A H 0.712508 0.141236 0.704394 0.109 Uiso 1 1 calc R . . . .
H93B H 0.735948 0.099174 0.729657 0.109 Uiso 1 1 calc R . . . .
C106 C 0.2859(19) -0.0302(13) 0.8225(12) 0.059(5) Uani 1 1 d . U . . .
H106 H 0.330641 -0.037627 0.837564 0.071 Uiso 1 1 calc R . . . .
C115 C 0.2286(18) -0.0532(13) 0.5197(12) 0.051(4) Uani 1 1 d . U . . .
C56 C 0.124(2) 0.6390(14) 1.0025(14) 0.074(4) Uani 1 1 d . U . . .
H56A H 0.077838 0.627492 1.015045 0.089 Uiso 1 1 calc R . . . .
H56B H 0.133011 0.682097 1.012172 0.089 Uiso 1 1 calc R . . . .
C118 C 0.3622(16) 0.0597(13) 0.4942(12) 0.049(4) Uani 1 1 d . U . . .
H118 H 0.376385 0.102161 0.507962 0.059 Uiso 1 1 calc R . . . .
C45 C 0.478(2) 0.6728(13) 0.9529(13) 0.067(4) Uani 1 1 d . U . . .
H45 H 0.526164 0.673248 0.971683 0.080 Uiso 1 1 calc R . . . .
C52 C 0.1847(19) 0.6331(14) 0.9297(13) 0.074(4) Uani 1 1 d . U . . .
H52A H 0.177365 0.614428 0.889125 0.088 Uiso 1 1 calc R . . . .
H52B H 0.191145 0.676837 0.943462 0.088 Uiso 1 1 calc R . . . .
C64 C 0.0885(19) 0.3672(15) 0.9362(13) 0.070(5) Uani 1 1 d . U . . .
H64 H 0.053517 0.347588 0.949761 0.084 Uiso 1 1 calc R . . . .
C42 C 0.592(2) 0.7415(14) 0.8930(12) 0.061(4) Uani 1 1 d . U . . .
C138 C 0.6605(18) 0.4113(16) 0.5337(13) 0.058(5) Uani 1 1 d . U . . .
C18 C -0.0693(17) 0.4687(13) 0.6255(13) 0.060(4) Uani 1 1 d . U . . .
H18 H -0.093892 0.496832 0.651467 0.071 Uiso 1 1 calc R . . . .
C67 C 0.0848(19) 0.2136(17) 0.8740(13) 0.065(4) Uani 1 1 d . U . . .
C43 C 0.534(2) 0.7171(14) 0.9006(13) 0.063(5) Uani 1 1 d . U . . .
C47 C 0.327(2) 0.6475(15) 0.9376(14) 0.069(4) Uani 1 1 d . U . . .
C134 C 0.5637(17) 0.3171(13) 0.5219(12) 0.058(5) Uani 1 1 d . U . . .
H134 H 0.535893 0.342551 0.543048 0.070 Uiso 1 1 calc R . . . .
C197 C 0.097(2) -0.0028(19) 1.0203(16) 0.137(9) Uani 1 1 d D U . . .
H197 H 0.130295 0.031424 1.021605 0.164 Uiso 1 1 calc R . . . .
O171 O -0.5235(17) 0.0223(13) 0.9230(10) 0.134(8) Uani 1 1 d . U . . .
C55 C 0.1825(19) 0.5635(13) 1.0189(13) 0.073(4) Uani 1 1 d . U . . .
H55A H 0.230178 0.559546 1.037897 0.088 Uiso 1 1 calc R . . . .
H55B H 0.137312 0.546743 1.029541 0.088 Uiso 1 1 calc R . . . .
C161 C -0.504(2) -0.0918(15) 0.8136(15) 0.095(7) Uani 1 1 d D U . . .
H161 H -0.516745 -0.065920 0.846000 0.114 Uiso 1 1 calc R . . . .
C1AA C -0.344(2) -0.0091(17) 0.9770(15) 0.082(5) Uani 1 1 d . U . . .
H1AA H -0.374069 -0.050089 0.955236 0.098 Uiso 1 1 calc R . . . .
C70 C 0.0309(17) 0.1284(15) 0.8945(13) 0.058(4) Uani 1 1 d . U . . .
H70 H 0.027271 0.156314 0.929694 0.070 Uiso 1 1 calc R . . . .
C58 C 0.103(2) 0.5344(15) 0.9268(14) 0.074(4) Uani 1 1 d . U . . .
H58 H 0.060375 0.500587 0.901982 0.089 Uiso 1 1 calc R . . . .
C21 C -0.0804(18) 0.4026(14) 0.5239(13) 0.060(4) Uani 1 1 d . U . . .
H21 H -0.111943 0.390922 0.486267 0.073 Uiso 1 1 calc R . . . .
C79 C 0.892(2) 0.511(2) 0.7933(16) 0.102(5) Uani 1 1 d . U . . .
C53 C 0.2631(18) 0.6599(14) 1.0178(13) 0.074(4) Uani 1 1 d . U . . .
H53A H 0.310585 0.656307 1.037292 0.088 Uiso 1 1 calc R . . . .
H53B H 0.269430 0.703322 1.030038 0.088 Uiso 1 1 calc R . . . .
C171 C -0.394(3) 0.1671(18) 0.9660(15) 0.130(10) Uani 1 1 d . U . . .
H17C H -0.414537 0.201606 0.973999 0.194 Uiso 1 1 calc GR . . . .
H17D H -0.383509 0.152494 0.929187 0.194 Uiso 1 1 calc GR . . . .
H17E H -0.344730 0.179570 0.993760 0.194 Uiso 1 1 calc GR . . . .
C168 C -0.1605(19) 0.1637(15) 0.9784(13) 0.084(5) Uani 1 1 d D U . . .
H168 H -0.130190 0.178817 0.959376 0.100 Uiso 1 1 calc R . . . .
C61 C 0.208(2) 0.4273(15) 0.9100(13) 0.073(4) Uani 1 1 d . U . . .
H61 H 0.248889 0.447450 0.900776 0.087 Uiso 1 1 calc R . . . .
C78 C 0.901(2) 0.5590(19) 0.7963(15) 0.087(5) Uani 1 1 d . U . . .
C114 C 0.1856(18) -0.0741(13) 0.5404(12) 0.050(4) Uani 1 1 d . U . . .
C80 C 0.881(2) 0.4447(14) 0.7924(16) 0.109(4) Uani 1 1 d D U . . .
C57 C 0.1042(19) 0.6040(14) 0.9423(14) 0.074(4) Uani 1 1 d . U . . .
H57 H 0.055600 0.607542 0.923283 0.089 Uiso 1 1 calc R . . . .
C48 C 0.333(2) 0.6764(14) 0.9102(13) 0.070(4) Uani 1 1 d . U . . .
H48 H 0.287203 0.684516 0.898108 0.085 Uiso 1 1 calc R . . . .
C88 C 0.897(2) 0.1649(16) 0.7758(14) 0.092(4) Uani 1 1 d . U . . .
H88A H 0.948882 0.175528 0.769572 0.111 Uiso 1 1 calc R . . . .
H88B H 0.888791 0.125532 0.775813 0.111 Uiso 1 1 calc R . . . .
C7 C 0.371(2) 0.5918(14) 0.6128(12) 0.061(5) Uani 1 1 d . U . . .
C62 C 0.1941(19) 0.3643(15) 0.8952(13) 0.071(5) Uani 1 1 d . U . . .
H62 H 0.228100 0.342025 0.878857 0.085 Uiso 1 1 calc R . . . .
C54 C 0.191(2) 0.6341(14) 1.0348(14) 0.075(4) Uani 1 1 d . U . . .
H54 H 0.196377 0.658718 1.075310 0.089 Uiso 1 1 calc R . . . .
C165 C -0.245(2) 0.1228(17) 1.0443(14) 0.087(4) Uani 1 1 d D U . . .
C20 C -0.1096(17) 0.4434(13) 0.5630(12) 0.059(4) Uani 1 1 d . U . . .
H20A H -0.165349 0.423529 0.556716 0.071 Uiso 1 1 calc R . . . .
H20B H -0.107187 0.478167 0.555658 0.071 Uiso 1 1 calc R . . . .
C183 C 0.784(3) 0.236(2) 0.368(2) 0.148(10) Uani 1 1 d . U . . .
H183 H 0.821678 0.219660 0.379409 0.177 Uiso 1 1 calc R . . . .
C49 C 0.401(2) 0.6985(14) 0.8951(13) 0.068(4) Uani 1 1 d . U . . .
H49 H 0.395195 0.713648 0.869467 0.082 Uiso 1 1 calc R . . . .
C172 C -0.474(2) 0.1323(18) 1.0206(16) 0.132(10) Uani 1 1 d . U . . .
H17F H -0.442765 0.172240 1.050277 0.199 Uiso 1 1 calc GR . . . .
H17G H -0.466712 0.101372 1.031117 0.199 Uiso 1 1 calc GR . . . .
H17H H -0.529173 0.131070 1.014357 0.199 Uiso 1 1 calc GR . . . .
C163 C -0.457(2) -0.1778(14) 0.7688(13) 0.099(8) Uani 1 1 d D U . . .
H16C H -0.401810 -0.154223 0.780567 0.148 Uiso 1 1 calc GR . . . .
H16D H -0.478377 -0.188535 0.730217 0.148 Uiso 1 1 calc GR . . . .
H16E H -0.460462 -0.214665 0.772250 0.148 Uiso 1 1 calc GR . . . .
C46 C 0.399(2) 0.6454(14) 0.9580(13) 0.070(4) Uani 1 1 d . U . . .
H46 H 0.400011 0.623610 0.978404 0.084 Uiso 1 1 calc R . . . .
C196 C 0.105(2) -0.0554(17) 0.9250(14) 0.144(10) Uani 1 1 d D U . . .
H19I H 0.082102 -0.034736 0.906714 0.215 Uiso 1 1 calc GR . . . .
H19J H 0.096531 -0.097611 0.897876 0.215 Uiso 1 1 calc GR . . . .
H19K H 0.160734 -0.035351 0.940868 0.215 Uiso 1 1 calc GR . . . .
C195 C 0.007(2) -0.1026(16) 0.9575(15) 0.143(10) Uani 1 1 d D U . . .
H19L H -0.019095 -0.088533 0.987353 0.214 Uiso 1 1 calc GR . . . .
H19M H 0.027786 -0.135141 0.957722 0.214 Uiso 1 1 calc GR . . . .
H19N H -0.030108 -0.117575 0.921877 0.214 Uiso 1 1 calc GR . . . .
C162 C -0.511(2) -0.1654(14) 0.8458(13) 0.097(8) Uani 1 1 d D U . . .
H16F H -0.461103 -0.166095 0.863499 0.145 Uiso 1 1 calc GR . . . .
H16G H -0.547355 -0.206332 0.826450 0.145 Uiso 1 1 calc GR . . . .
H16H H -0.533157 -0.138696 0.873929 0.145 Uiso 1 1 calc GR . . . .
C182 C 0.714(3) 0.139(2) 0.296(2) 0.164(12) Uani 1 1 d . U . . .
H18A H 0.739950 0.127400 0.266460 0.246 Uiso 1 1 d . . . . .
H18B H 0.658200 0.120830 0.282330 0.246 Uiso 1 1 d . . . . .
H18C H 0.734130 0.124150 0.322220 0.246 Uiso 1 1 d . . . . .
C81 C 0.9293(19) 0.4084(17) 0.7860(15) 0.114(3) Uani 1 1 d D U . . .
H81 H 0.975576 0.421892 0.777105 0.137 Uiso 1 1 calc R . . . .
C181 C 0.675(3) 0.228(2) 0.3102(18) 0.154(11) Uani 1 1 d . U . . .
H18D H 0.632852 0.226659 0.328987 0.230 Uiso 1 1 calc GR . . . .
H18E H 0.652226 0.206930 0.270092 0.230 Uiso 1 1 calc GR . . . .
H18F H 0.701063 0.270699 0.321751 0.230 Uiso 1 1 calc GR . . . .
C173 C -0.462(3) 0.065(2) 0.9187(18) 0.137(9) Uani 1 1 d . U . . .
H173 H -0.436984 0.057276 0.889559 0.164 Uiso 1 1 calc R . . . .
C82 C 0.924(2) 0.3564(17) 0.7897(15) 0.111(3) Uani 1 1 d D U . . .
H82 H 0.965261 0.338863 0.790784 0.133 Uiso 1 1 calc R . . . .
C84 C 0.7937(18) 0.3619(16) 0.7957(15) 0.118(3) Uani 1 1 d D U . . .
H84 H 0.746652 0.343779 0.800995 0.141 Uiso 1 1 calc R . . . .
C85 C 0.798(2) 0.4148(17) 0.7928(15) 0.126(3) Uani 1 1 d D U . . .
H85 H 0.755601 0.430991 0.791172 0.151 Uiso 1 1 calc R . . . .
C2AA C -0.345(2) 0.0277(17) 1.0318(15) 0.088(5) Uani 1 1 d . U . . .
H2AA H -0.373272 0.011739 1.051267 0.105 Uiso 1 1 calc R . . . .
C164 C -0.307(2) 0.0842(17) 1.0545(15) 0.087(4) Uani 1 1 d . U . . .
H164 H -0.322875 0.107530 1.086347 0.105 Uiso 1 1 calc R . . . .
O161 O -0.4896(14) -0.0764(10) 0.7771(10) 0.098(7) Uani 1 1 d . U . . .
S201 S 0.6234(10) 0.5558(7) 0.7577(8) 0.185(5) Uani 1 1 d D U . . .
S211 S 0.2114(9) 0.1383(7) 0.7147(6) 0.200(5) Uani 1 1 d D U . . .
O203 O 0.6525(17) 0.5196(15) 0.7206(12) 0.174(7) Uani 1 1 d D U . . .
O201 O 0.5729(19) 0.5698(12) 0.7285(12) 0.160(7) Uani 1 1 d D U . . .
O202 O 0.6764(15) 0.5947(12) 0.8100(13) 0.163(6) Uani 1 1 d D U . . .
O212 O 0.1674(13) 0.0844(8) 0.7164(9) 0.115(5) Uani 1 1 d D U . . .
C211 C 0.2851(13) 0.1918(10) 0.7718(8) 0.198(5) Uani 1 1 d D U . . .
O211 O 0.2424(15) 0.1160(12) 0.6626(9) 0.209(8) Uani 1 1 d D U . . .
O213 O 0.1493(15) 0.1693(11) 0.7029(12) 0.216(8) Uani 1 1 d D U . . .
C213 C 0.343(2) 0.2439(13) 0.8631(9) 0.199(6) Uani 1 1 d D U . . .
H213 H 0.349382 0.247480 0.899075 0.239 Uiso 1 1 calc R . . . .
C212 C 0.2903(17) 0.1971(12) 0.8203(9) 0.197(5) Uani 1 1 d D U . . .
H212 H 0.256823 0.167681 0.825693 0.236 Uiso 1 1 calc R . . . .
C214 C 0.386(2) 0.2851(13) 0.8546(8) 0.196(5) Uani 1 1 d D U . . .
H214 H 0.424426 0.318404 0.884929 0.235 Uiso 1 1 calc R . . . .
C215 C 0.3777(14) 0.2814(10) 0.8055(8) 0.195(5) Uani 1 1 d D U . . .
C216 C 0.334(2) 0.2309(13) 0.7630(8) 0.197(5) Uani 1 1 d D U . . .
H216 H 0.336740 0.222370 0.726555 0.237 Uiso 1 1 calc R . . . .
N211 N 0.4308(8) 0.3355(7) 0.7949(3) 0.192(4) Uani 1 1 d D U . . .
O214 O 0.5104(15) 0.2780(11) 0.7657(13) 0.183(6) Uani 1 1 d D U . . .
O215 O 0.3461(13) 0.3858(11) 0.8109(14) 0.204(7) Uani 1 1 d D U . . .
C218 C 0.4161(8) 0.3861(8) 0.8040(3) 0.192(4) Uani 1 1 d D U . . .
C217 C 0.4925(9) 0.3245(7) 0.7791(3) 0.189(4) Uani 1 1 d D U . . .
C220 C 0.5255(9) 0.4153(7) 0.7814(6) 0.185(4) Uani 1 1 d D U . . .
C219 C 0.4646(9) 0.4260(7) 0.7970(5) 0.187(4) Uani 1 1 d D U . . .
C221 C 0.5401(8) 0.3631(7) 0.7721(5) 0.185(5) Uani 1 1 d D U . . .
C225 C 0.5735(11) 0.4561(7) 0.7716(6) 0.185(4) Uani 1 1 d D U . . .
C224 C 0.6375(11) 0.4440(11) 0.7523(8) 0.179(4) Uani 1 1 d D U . . .
H224 H 0.670834 0.472412 0.745810 0.214 Uiso 1 1 calc R . . . .
C222 C 0.6040(10) 0.3493(9) 0.7525(6) 0.174(4) Uani 1 1 d D U . . .
H222 H 0.614038 0.312065 0.745957 0.208 Uiso 1 1 calc R . . . .
C223 C 0.6526(10) 0.3901(12) 0.7427(9) 0.170(4) Uani 1 1 d D U . . .
H223 H 0.696454 0.381063 0.729238 0.204 Uiso 1 1 calc R . . . .
C226 C 0.5624(11) 0.5104(8) 0.7770(8) 0.183(5) Uani 1 1 d D U . . .
C228 C 0.4440(12) 0.4795(8) 0.8046(8) 0.190(5) Uani 1 1 d D U . . .
H228 H 0.398399 0.487157 0.816086 0.227 Uiso 1 1 calc R . . . .
C227 C 0.4951(12) 0.5208(10) 0.7942(9) 0.185(5) Uani 1 1 d D U . . .
H227 H 0.483110 0.557015 0.799051 0.222 Uiso 1 1 calc R . . . .
C19 C -0.0568(18) 0.4105(12) 0.6397(12) 0.057(4) Uani 1 1 d . U . . .
H19A H -0.015929 0.426760 0.674438 0.068 Uiso 1 1 calc R . . . .
H19B H -0.105974 0.390044 0.643814 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 N8 2.03(2) . ?
Pd2 N6 2.02(2) . ?
Pd2 N7 2.05(3) . ?
Pd2 N5 2.01(3) . ?
Pd1 N4 2.01(2) . ?
Pd1 N2 2.01(2) . ?
Pd1 N1 2.00(3) . ?
Pd1 N3 2.01(3) . ?
S151 O152 1.456(17) . ?
S151 O153 1.409(18) . ?
S151 O151 1.475(17) . ?
S151 C151 1.77(3) . ?
S152 O154 1.23(2) . ?
S152 O155 1.51(2) . ?
S152 O156 1.56(3) . ?
S152 C166 1.84(3) . ?
N4 C140 1.39(3) . ?
N4 C144 1.27(3) . ?
N2 C41 1.35(3) . ?
N2 C37 1.33(3) . ?
N8 C113 1.35(3) . ?
N8 C109 1.30(3) . ?
O191 C192 1.22(4) . ?
O195 C197 0.95(4) . ?
N151 C158 1.39(4) . ?
N151 C155 1.47(3) . ?
N151 C157 1.41(4) . ?
O159 C158 1.21(3) . ?
N6 C68 1.24(3) . ?
N6 C72 1.34(3) . ?
O158 C157 1.22(3) . ?
N7 C36 1.32(3) . ?
N7 C32 1.38(3) . ?
C158 C0AA 1.52(4) . ?
N1 C5 1.31(3) . ?
N1 C1 1.30(3) . ?
N191 C192 1.37(4) . ?
N191 C191 1.33(3) . ?
N191 C193 1.38(4) . ?
N3 C73 1.33(3) . ?
N3 C77 1.29(4) . ?
C122 C125 1.61(4) . ?
C122 C119 1.45(3) . ?
C122 C123 1.56(4) . ?
C122 C124 1.51(3) . ?
C104 N5 1.40(3) . ?
C104 C105 1.19(4) . ?
C155 C156 1.36(4) . ?
C155 C154 1.34(4) . ?
C11 C10 1.40(4) . ?
C11 C14 1.51(4) . ?
C11 C12 1.37(4) . ?
O181 C183 1.32(5) . ?
C113 C112 1.35(3) . ?
C25 C24 1.45(4) . ?
C25 C26 1.31(3) . ?
C152 C153 1.42(4) . ?
C152 C151 1.35(4) . ?
C125 C131 1.62(3) . ?
C68 C69 1.40(4) . ?
N5 C108 1.34(3) . ?
C33 C32 1.27(4) . ?
C33 C31 1.59(4) . ?
C33 C34 1.37(3) . ?
C105 C103 1.48(4) . ?
C105 C106 1.42(4) . ?
C24 C29 1.31(4) . ?
C24 C23 1.52(4) . ?
N195 C197 1.41(5) . ?
N195 C196 1.32(4) . ?
N195 C195 1.41(4) . ?
C132 C131 1.55(4) . ?
C132 C137 1.41(3) . ?
C132 C133 1.37(4) . ?
C128 C124 1.48(3) . ?
C128 C130 1.53(3) . ?
C128 C127 1.49(4) . ?
C72 C71 1.33(3) . ?
C16 C14 1.50(4) . ?
C16 C23 1.53(4) . ?
C96 C97 1.42(4) . ?
C96 C101 1.36(4) . ?
C96 C95 1.62(4) . ?
C153 C154 1.31(3) . ?
C36 C35 1.37(4) . ?
C9 C10 1.44(3) . ?
C9 C8 1.34(4) . ?
C117 C116 1.37(3) . ?
C117 C118 1.42(3) . ?
C116 C121 1.35(3) . ?
C116 C115 1.50(4) . ?
C119 C120 1.43(3) . ?
C119 C118 1.42(3) . ?
C131 C129 1.47(4) . ?
C131 C130 1.53(3) . ?
C140 C141 1.38(3) . ?
C156 C151 1.31(3) . ?
C31 C30 1.08(3) . ?
C27 C26 1.45(4) . ?
C27 C30 1.42(4) . ?
C27 C28 1.41(3) . ?
C86 C83 1.43(4) . ?
C86 C02Z 1.55(4) . ?
C86 C87 1.56(4) . ?
C86 C89 1.50(4) . ?
C97 C98 1.42(4) . ?
C14 C17 1.48(4) . ?
C14 C15 1.53(4) . ?
C137 C136 1.37(3) . ?
C83 C82 1.339(19) . ?
C83 C84 1.337(18) . ?
C108 C107 1.34(4) . ?
C111 C110 1.38(3) . ?
C111 C112 1.35(3) . ?
C157 C159 1.45(4) . ?
C35 C34 1.39(3) . ?
C121 C120 1.39(3) . ?
C123 C126 1.56(3) . ?
C71 C70 1.31(3) . ?
N171 C171 1.39(4) . ?
N171 C172 1.50(4) . ?
N171 C173 1.38(5) . ?
C107 C106 1.44(3) . ?
C73 C74 1.49(4) . ?
C4 C5 1.42(4) . ?
C4 C6AA 1.45(4) . ?
C4 C3 1.37(4) . ?
C98 C99 1.37(4) . ?
C75 C74 1.33(4) . ?
C75 C76 1.44(4) . ?
C129 C126 1.61(4) . ?
C141 C139 1.47(4) . ?
C141 C142 1.30(3) . ?
C50 C51 1.69(4) . ?
C50 C52 1.40(4) . ?
C50 C47 1.48(4) . ?
C50 C53 1.55(4) . ?
C139 C138 1.16(3) . ?
C126 C127 1.52(3) . ?
C41 C40 1.48(4) . ?
C135 C136 1.30(3) . ?
C135 C138 1.53(4) . ?
C135 C134 1.43(4) . ?
C110 C109 1.36(3) . ?
C29 C28 1.41(4) . ?
C101 C100 1.40(4) . ?
C144 C143 1.37(3) . ?
C63 C66 1.55(4) . ?
C63 C64 1.23(4) . ?
C63 C62 1.39(4) . ?
C69 C67 1.46(4) . ?
C69 C70 1.35(3) . ?
C38 C39 1.43(3) . ?
C38 C37 1.39(3) . ?
C39 C40 1.34(3) . ?
C02Z C95 1.48(4) . ?
C143 C142 1.36(3) . ?
C99 C100 1.28(4) . ?
C99 C102 1.50(4) . ?
C112 C114 1.45(4) . ?
C12 C13 1.40(3) . ?
C17 C18 1.68(4) . ?
C133 C134 1.44(3) . ?
N161 C161 1.18(4) . ?
N161 C163 1.43(4) . ?
N161 C162 1.51(4) . ?
C95 C92 1.61(4) . ?
C95 C93 1.54(4) . ?
C40 C42 1.53(4) . ?
C60 C65 1.42(4) . ?
C60 C59 1.66(5) . ?
C60 C61 1.30(4) . ?
N181 C183 1.22(5) . ?
N181 C182 1.32(5) . ?
N181 C181 1.47(5) . ?
C23 C22 1.60(4) . ?
C23 C19 1.51(4) . ?
C90 C87 1.58(4) . ?
C90 C93 1.55(4) . ?
C90 C88 1.49(4) . ?
C15 C21 1.50(3) . ?
C51 C59 1.56(4) . ?
C1 C2 1.40(4) . ?
C103 C102 1.16(3) . ?
C0AA C160 1.28(4) . ?
C0AA C1AA 1.40(4) . ?
C66 C67 1.21(4) . ?
C167 C166 1.23(4) . ?
C167 C168 1.59(4) . ?
C89 C91 1.58(4) . ?
C2 C3 1.42(3) . ?
C22 C21 1.49(4) . ?
C92 C91 1.65(4) . ?
C160 C159 1.37(4) . ?
C160 C165 1.58(4) . ?
C8 C13 1.35(4) . ?
C8 C7 1.49(4) . ?
C6AA C7 1.27(3) . ?
C77 C76 1.36(4) . ?
C159 C168 1.40(4) . ?
C91 C88 1.51(4) . ?
C44 C45 1.41(4) . ?
C44 C43 1.33(4) . ?
C44 C49 1.27(4) . ?
C65 C64 1.46(4) . ?
C166 C165 1.43(4) . ?
C59 C55 1.59(4) . ?
C59 C58 1.35(4) . ?
C76 C78 1.46(4) . ?
C115 C114 1.18(3) . ?
C56 C57 1.43(3) . ?
C56 C54 1.43(4) . ?
C45 C46 1.48(4) . ?
C52 C57 1.62(4) . ?
C42 C43 1.18(3) . ?
C18 C20 1.53(4) . ?
C18 C19 1.71(4) . ?
C47 C48 1.25(4) . ?
C47 C46 1.33(4) . ?
O171 C173 1.42(5) . ?
C55 C54 1.60(4) . ?
C161 O161 1.25(3) . ?
C1AA C2AA 1.38(4) . ?
C58 C57 1.61(4) . ?
C21 C20 1.36(3) . ?
C79 C78 1.15(4) . ?
C79 C80 1.63(5) . ?
C53 C54 1.54(4) . ?
C61 C62 1.41(4) . ?
C80 C81 1.33(2) . ?
C80 C85 1.52(3) . ?
C48 C49 1.41(4) . ?
C165 C164 1.46(4) . ?
C81 C82 1.34(2) . ?
C84 C85 1.351(19) . ?
C2AA C164 1.27(4) . ?
S201 O203 1.28(3) . ?
S201 O201 1.31(3) . ?
S201 O202 1.39(3) . ?
S201 C226 1.714(10) . ?
S211 O212 1.447(14) . ?
S211 C211 1.692(11) . ?
S211 O211 1.507(15) . ?
S211 O213 1.538(16) . ?
C211 C212 1.255(13) . ?
C211 C216 1.303(14) . ?
C213 C212 1.299(15) . ?
C213 C214 1.286(14) . ?
C214 C215 1.281(14) . ?
C215 C216 1.281(15) . ?
C215 N211 1.65(2) . ?
N211 C218 1.272(9) . ?
N211 C217 1.266(9) . ?
O214 C217 1.183(17) . ?
O215 C218 1.279(17) . ?
C218 C219 1.287(9) . ?
C217 C221 1.255(9) . ?
C220 C219 1.248(9) . ?
C220 C221 1.308(7) . ?
C220 C225 1.342(9) . ?
C219 C228 1.397(10) . ?
C221 C222 1.359(9) . ?
C225 C224 1.348(9) . ?
C225 C226 1.361(11) . ?
C224 C223 1.350(10) . ?
C222 C223 1.350(10) . ?
C226 C227 1.373(11) . ?
C228 C227 1.392(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Pd2 N7 91.0(9) . . ?
N6 Pd2 N8 179.1(10) . . ?
N6 Pd2 N7 88.8(9) . . ?
N5 Pd2 N8 88.3(9) . . ?
N5 Pd2 N6 91.9(9) . . ?
N5 Pd2 N7 179.2(9) . . ?
N2 Pd1 N4 179.7(10) . . ?
N2 Pd1 N3 89.0(10) . . ?
N1 Pd1 N4 88.4(10) . . ?
N1 Pd1 N2 91.6(10) . . ?
N1 Pd1 N3 177.7(10) . . ?
N3 Pd1 N4 91.0(10) . . ?
O152 S151 O151 113.9(11) . . ?
O152 S151 C151 108.3(13) . . ?
O153 S151 O152 109.7(13) . . ?
O153 S151 O151 109.9(11) . . ?
O153 S151 C151 106.6(15) . . ?
O151 S151 C151 108.2(13) . . ?
O154 S152 O155 101.6(18) . . ?
O154 S152 O156 130.9(18) . . ?
O154 S152 C166 114.0(18) . . ?
O155 S152 O156 108.8(14) . . ?
O155 S152 C166 109.7(16) . . ?
O156 S152 C166 91.1(17) . . ?
C140 N4 Pd1 118(2) . . ?
C144 N4 Pd1 123(2) . . ?
C144 N4 C140 118(3) . . ?
C41 N2 Pd1 120(2) . . ?
C37 N2 Pd1 121(2) . . ?
C37 N2 C41 118(3) . . ?
C113 N8 Pd2 125(2) . . ?
C109 N8 Pd2 122(2) . . ?
C109 N8 C113 113(3) . . ?
C158 N151 C155 121(3) . . ?
C158 N151 C157 124(3) . . ?
C157 N151 C155 116(3) . . ?
C68 N6 Pd2 123(2) . . ?
C68 N6 C72 114(3) . . ?
C72 N6 Pd2 121(2) . . ?
C36 N7 Pd2 119(2) . . ?
C36 N7 C32 118(3) . . ?
C32 N7 Pd2 123(2) . . ?
N151 C158 C0AA 116(3) . . ?
O159 C158 N151 115(3) . . ?
O159 C158 C0AA 129(4) . . ?
C5 N1 Pd1 125(2) . . ?
C1 N1 Pd1 119(2) . . ?
C1 N1 C5 116(3) . . ?
C192 N191 C193 121(4) . . ?
C191 N191 C192 126(4) . . ?
C191 N191 C193 112(3) . . ?
C73 N3 Pd1 120(2) . . ?
C77 N3 Pd1 119(2) . . ?
C77 N3 C73 121(3) . . ?
C119 C122 C125 110(2) . . ?
C119 C122 C123 112(3) . . ?
C119 C122 C124 111(2) . . ?
C123 C122 C125 110(2) . . ?
C124 C122 C125 109(2) . . ?
C124 C122 C123 105(2) . . ?
C105 C104 N5 127(4) . . ?
C156 C155 N151 121(3) . . ?
C154 C155 N151 119(4) . . ?
C154 C155 C156 120(4) . . ?
C10 C11 C14 118(3) . . ?
C12 C11 C10 122(3) . . ?
C12 C11 C14 120(3) . . ?
N8 C113 C112 126(3) . . ?
C26 C25 C24 125(3) . . ?
C151 C152 C153 119(3) . . ?
C122 C125 C131 106(2) . . ?
O191 C192 N191 126(4) . . ?
N6 C68 C69 122(3) . . ?
C104 N5 Pd2 122(2) . . ?
C108 N5 Pd2 120(2) . . ?
C108 N5 C104 118(3) . . ?
C32 C33 C31 120(3) . . ?
C32 C33 C34 122(3) . . ?
C34 C33 C31 118(3) . . ?
C104 C105 C103 124(4) . . ?
C104 C105 C106 119(4) . . ?
C106 C105 C103 115(3) . . ?
C25 C24 C23 118(3) . . ?
C29 C24 C25 116(3) . . ?
C29 C24 C23 126(3) . . ?
C197 N195 C195 116(3) . . ?
C196 N195 C197 122(3) . . ?
C196 N195 C195 122(3) . . ?
C137 C132 C131 114(3) . . ?
C133 C132 C131 126(3) . . ?
C133 C132 C137 118(3) . . ?
C124 C128 C130 112(2) . . ?
C124 C128 C127 113(3) . . ?
C127 C128 C130 111(2) . . ?
C71 C72 N6 129(3) . . ?
C14 C16 C23 114(3) . . ?
C97 C96 C95 116(4) . . ?
C101 C96 C97 121(4) . . ?
C101 C96 C95 123(4) . . ?
C154 C153 C152 120(3) . . ?
N7 C36 C35 124(3) . . ?
C8 C9 C10 121(3) . . ?
C116 C117 C118 114(3) . . ?
C117 C116 C115 114(3) . . ?
C121 C116 C117 123(3) . . ?
C121 C116 C115 122(3) . . ?
C120 C119 C122 119(3) . . ?
C120 C119 C118 114(2) . . ?
C118 C119 C122 128(3) . . ?
C132 C131 C125 105(2) . . ?
C129 C131 C125 111(2) . . ?
C129 C131 C132 111(2) . . ?
C129 C131 C130 111(3) . . ?
C130 C131 C125 108(2) . . ?
C130 C131 C132 111(3) . . ?
C33 C32 N7 121(3) . . ?
N4 C140 C141 119(3) . . ?
C151 C156 C155 123(4) . . ?
C30 C31 C33 173(4) . . ?
C11 C10 C9 114(3) . . ?
C30 C27 C26 122(3) . . ?
C28 C27 C26 118(3) . . ?
C28 C27 C30 120(3) . . ?
C83 C86 C02Z 117(4) . . ?
C83 C86 C87 112(3) . . ?
C83 C86 C89 106(3) . . ?
C87 C86 C02Z 109(3) . . ?
C89 C86 C02Z 106(3) . . ?
C89 C86 C87 105(3) . . ?
C96 C97 C98 116(4) . . ?
C25 C26 C27 118(3) . . ?
C11 C14 C15 108(2) . . ?
C16 C14 C11 115(3) . . ?
C16 C14 C15 106(2) . . ?
C17 C14 C11 107(2) . . ?
C17 C14 C16 112(3) . . ?
C17 C14 C15 108(3) . . ?
C136 C137 C132 119(3) . . ?
C82 C83 C86 117(3) . . ?
C84 C83 C86 120(4) . . ?
C84 C83 C82 124(2) . . ?
N5 C108 C107 118(3) . . ?
C112 C111 C110 118(3) . . ?
N151 C157 C159 115(3) . . ?
O158 C157 N151 119(3) . . ?
O158 C157 C159 126(3) . . ?
C36 C35 C34 115(3) . . ?
C116 C121 C120 121(3) . . ?
C126 C123 C122 114(2) . . ?
C31 C30 C27 168(4) . . ?
C121 C120 C119 121(3) . . ?
C70 C71 C72 114(3) . . ?
C171 N171 C172 119(4) . . ?
C171 N171 C173 111(4) . . ?
C173 N171 C172 129(4) . . ?
C152 C151 S151 117(3) . . ?
C156 C151 S151 125(3) . . ?
C156 C151 C152 118(4) . . ?
C108 C107 C106 121(3) . . ?
N3 C73 C74 112(3) . . ?
C5 C4 C6AA 116(3) . . ?
C3 C4 C5 124(3) . . ?
C3 C4 C6AA 120(3) . . ?
C128 C124 C122 111(2) . . ?
C99 C98 C97 120(4) . . ?
C74 C75 C76 113(4) . . ?
C131 C129 C126 114(2) . . ?
C75 C74 C73 129(3) . . ?
C140 C141 C139 116(3) . . ?
C142 C141 C140 117(3) . . ?
C142 C141 C139 125(3) . . ?
C52 C50 C51 112(3) . . ?
C52 C50 C47 117(3) . . ?
C52 C50 C53 104(3) . . ?
C47 C50 C51 106(3) . . ?
C47 C50 C53 113(3) . . ?
C53 C50 C51 105(3) . . ?
C33 C34 C35 120(3) . . ?
C138 C139 C141 177(4) . . ?
C123 C126 C129 104(2) . . ?
C127 C126 C123 109(2) . . ?
C127 C126 C129 105(2) . . ?
N2 C41 C40 118(3) . . ?
C136 C135 C138 123(3) . . ?
C136 C135 C134 120(3) . . ?
C134 C135 C138 115(3) . . ?
C109 C110 C111 119(3) . . ?
C24 C29 C28 123(3) . . ?
C131 C130 C128 106(2) . . ?
C96 C101 C100 119(4) . . ?
N4 C144 C143 125(3) . . ?
C64 C63 C66 118(3) . . ?
C64 C63 C62 123(4) . . ?
C62 C63 C66 118(3) . . ?
C68 C69 C67 116(3) . . ?
C70 C69 C68 119(3) . . ?
C70 C69 C67 125(3) . . ?
C37 C38 C39 116(3) . . ?
C40 C39 C38 119(3) . . ?
N8 C109 C110 125(3) . . ?
C95 C02Z C86 109(3) . . ?
C144 C143 C142 113(3) . . ?
C98 C99 C102 116(3) . . ?
C100 C99 C98 122(4) . . ?
C100 C99 C102 122(4) . . ?
C113 C112 C114 116(3) . . ?
C111 C112 C113 118(3) . . ?
C111 C112 C114 126(3) . . ?
C11 C12 C13 121(3) . . ?
C14 C17 C18 110(2) . . ?
C132 C133 C134 121(3) . . ?
C161 N161 C163 129(3) . . ?
C161 N161 C162 121(3) . . ?
C163 N161 C162 106(2) . . ?
C02Z C95 C96 110(3) . . ?
C02Z C95 C92 110(3) . . ?
C02Z C95 C93 111(3) . . ?
C92 C95 C96 104(3) . . ?
C93 C95 C96 108(3) . . ?
C93 C95 C92 113(3) . . ?
N1 C5 C4 120(3) . . ?
N2 C37 C38 127(3) . . ?
C41 C40 C42 114(3) . . ?
C39 C40 C41 122(3) . . ?
C39 C40 C42 123(3) . . ?
C65 C60 C59 111(3) . . ?
C61 C60 C65 128(3) . . ?
C61 C60 C59 121(3) . . ?
C183 N181 C182 131(7) . . ?
C183 N181 C181 112(5) . . ?
C182 N181 C181 117(5) . . ?
C24 C23 C16 113(3) . . ?
C24 C23 C22 107(2) . . ?
C16 C23 C22 107(2) . . ?
C19 C23 C24 110(2) . . ?
C19 C23 C16 106(2) . . ?
C19 C23 C22 114(3) . . ?
C93 C90 C87 101(3) . . ?
C88 C90 C87 109(3) . . ?
C88 C90 C93 113(3) . . ?
C21 C15 C14 112(2) . . ?
C86 C87 C90 115(3) . . ?
C135 C136 C137 124(3) . . ?
C99 C100 C101 122(4) . . ?
C59 C51 C50 106(3) . . ?
N1 C1 C2 129(3) . . ?
C102 C103 C105 171(4) . . ?
C160 C0AA C158 120(4) . . ?
C160 C0AA C1AA 133(4) . . ?
C1AA C0AA C158 107(3) . . ?
C67 C66 C63 170(4) . . ?
C166 C167 C168 120(3) . . ?
C86 C89 C91 116(3) . . ?
C153 C154 C155 120(4) . . ?
C1 C2 C3 115(3) . . ?
C21 C22 C23 107(2) . . ?
C128 C127 C126 109(2) . . ?
C95 C92 C91 105(3) . . ?
C0AA C160 C159 124(4) . . ?
C0AA C160 C165 118(4) . . ?
C159 C160 C165 118(3) . . ?
C141 C142 C143 126(3) . . ?
C9 C8 C13 123(3) . . ?
C9 C8 C7 118(3) . . ?
C13 C8 C7 118(3) . . ?
C7 C6AA C4 176(3) . . ?
C29 C28 C27 119(3) . . ?
N3 C77 C76 129(4) . . ?
C160 C159 C157 122(3) . . ?
C160 C159 C168 122(3) . . ?
C168 C159 C157 116(3) . . ?
C89 C91 C92 102(3) . . ?
C88 C91 C89 112(3) . . ?
C88 C91 C92 108(3) . . ?
C43 C44 C45 119(4) . . ?
C49 C44 C45 119(4) . . ?
C49 C44 C43 122(4) . . ?
C8 C13 C12 117(4) . . ?
C60 C65 C64 109(3) . . ?
C4 C3 C2 115(3) . . ?
C167 C166 S152 134(3) . . ?
C167 C166 C165 126(3) . . ?
C165 C166 S152 100(3) . . ?
C51 C59 C60 107(3) . . ?
C51 C59 C55 110(3) . . ?
C55 C59 C60 104(3) . . ?
C58 C59 C60 111(3) . . ?
C58 C59 C51 115(3) . . ?
C58 C59 C55 110(3) . . ?
C103 C102 C99 173(4) . . ?
C75 C76 C78 119(4) . . ?
C77 C76 C75 116(4) . . ?
C77 C76 C78 125(4) . . ?
C95 C93 C90 109(3) . . ?
C105 C106 C107 115(3) . . ?
C114 C115 C116 179(3) . . ?
C57 C56 C54 119(3) . . ?
C117 C118 C119 126(3) . . ?
C44 C45 C46 111(3) . . ?
C50 C52 C57 117(3) . . ?
C63 C64 C65 124(4) . . ?
C43 C42 C40 172(3) . . ?
C139 C138 C135 170(4) . . ?
C17 C18 C19 98(2) . . ?
C20 C18 C17 104(2) . . ?
C20 C18 C19 111(2) . . ?
C66 C67 C69 171(4) . . ?
C42 C43 C44 171(4) . . ?
C48 C47 C50 126(4) . . ?
C48 C47 C46 110(4) . . ?
C46 C47 C50 123(4) . . ?
C135 C134 C133 116(3) . . ?
O195 C197 N195 135(5) . . ?
C59 C55 C54 105(3) . . ?
N161 C161 O161 115(3) . . ?
C2AA C1AA C0AA 112(3) . . ?
C71 C70 C69 121(3) . . ?
C59 C58 C57 115(3) . . ?
C22 C21 C15 114(3) . . ?
C20 C21 C15 107(3) . . ?
C20 C21 C22 111(3) . . ?
C78 C79 C80 177(5) . . ?
C54 C53 C50 113(3) . . ?
C159 C168 C167 118(3) . . ?
C60 C61 C62 118(3) . . ?
C79 C78 C76 174(5) . . ?
C115 C114 C112 178(4) . . ?
C81 C80 C79 133(4) . . ?
C81 C80 C85 113(2) . . ?
C85 C80 C79 114(3) . . ?
C56 C57 C52 100(2) . . ?
C56 C57 C58 107(3) . . ?
C58 C57 C52 106(3) . . ?
C47 C48 C49 128(4) . . ?
C90 C88 C91 114(3) . . ?
C6AA C7 C8 175(3) . . ?
C63 C62 C61 116(3) . . ?
C56 C54 C55 111(3) . . ?
C56 C54 C53 105(3) . . ?
C53 C54 C55 110(3) . . ?
C166 C165 C160 116(3) . . ?
C166 C165 C164 141(3) . . ?
C164 C165 C160 101(3) . . ?
C21 C20 C18 118(3) . . ?
N181 C183 O181 129(6) . . ?
C44 C49 C48 122(4) . . ?
C47 C46 C45 129(4) . . ?
C80 C81 C82 133(3) . . ?
N171 C173 O171 105(4) . . ?
C83 C82 C81 111(3) . . ?
C83 C84 C85 126(2) . . ?
C84 C85 C80 112.1(18) . . ?
C164 C2AA C1AA 117(4) . . ?
C2AA C164 C165 137(4) . . ?
O203 S201 O201 104(3) . . ?
O203 S201 O202 115(3) . . ?
O203 S201 C226 106.1(15) . . ?
O201 S201 O202 128(2) . . ?
O201 S201 C226 102.8(14) . . ?
O202 S201 C226 98.4(14) . . ?
O212 S211 C211 118.7(12) . . ?
O212 S211 O211 107.4(14) . . ?
O212 S211 O213 105.9(14) . . ?
O211 S211 C211 110.6(12) . . ?
O211 S211 O213 104.7(15) . . ?
O213 S211 C211 108.7(12) . . ?
C212 C211 S211 123.5(11) . . ?
C212 C211 C216 121.2(9) . . ?
C216 C211 S211 115.2(10) . . ?
C214 C213 C212 118.7(9) . . ?
C211 C212 C213 119.5(9) . . ?
C215 C214 C213 121.7(9) . . ?
C214 C215 C216 118.1(10) . . ?
C214 C215 N211 121.8(12) . . ?
C216 C215 N211 119.5(11) . . ?
C215 C216 C211 118.9(10) . . ?
C218 N211 C215 125.1(11) . . ?
C217 N211 C215 114.3(12) . . ?
C217 N211 C218 120.5(7) . . ?
N211 C218 O215 112.2(14) . . ?
N211 C218 C219 119.1(6) . . ?
O215 C218 C219 127.7(15) . . ?
O214 C217 N211 127.1(16) . . ?
O214 C217 C221 111.9(16) . . ?
C221 C217 N211 120.8(6) . . ?
C219 C220 C221 119.7(6) . . ?
C219 C220 C225 119.9(10) . . ?
C221 C220 C225 120.3(8) . . ?
C218 C219 C228 117.2(10) . . ?
C220 C219 C218 120.7(6) . . ?
C220 C219 C228 122.1(11) . . ?
C217 C221 C220 119.2(6) . . ?
C217 C221 C222 119.9(10) . . ?
C220 C221 C222 120.8(8) . . ?
C220 C225 C224 120.6(8) . . ?
C220 C225 C226 125.7(13) . . ?
C224 C225 C226 113.6(14) . . ?
C225 C224 C223 119.2(8) . . ?
C223 C222 C221 119.3(8) . . ?
C222 C223 C224 119.9(8) . . ?
C225 C226 S201 121.5(12) . . ?
C225 C226 C227 113.1(16) . . ?
C227 C226 S201 125.2(12) . . ?
C227 C228 C219 116.6(16) . . ?
C226 C227 C228 122.7(17) . . ?
C23 C19 C18 107(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C74 H74 O156 0.93 2.48 3.07(5) 121.4 2_667 yes
C144 H144 O152 0.93 2.27 3.11(4) 151.4 1_665 yes
C164 H164 O154 0.93 2.10 2.78(4) 129.5 . yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.434 -0.434 0.500 1953.1 441.2 ?
2 0.500 0.500 0.000 1000.5 197.6 ?
3 0.056 0.392 0.328 12.9 0.0 ?
4 -0.056 0.608 0.672 12.9 0.0 ?

_olex2_date_sample_data_collection 2020-01-07
_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 4.617
_oxdiff_exptl_absorpt_empirical_full_min 0.436
####################################################################### 
# 
# 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_CNO3
_database_code_depnum_ccdc_archive 'CCDC 1993279'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H120 N8 Pd2, 2(N O3), 2(O)'
_chemical_formula_sum            'C144 H120 N10 O8 Pd2'
_chemical_formula_weight         2331.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C144 H112 B4 F16 N8 Pd2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7945(8)
_cell_length_b                   26.5512(8)
_cell_length_c                   19.6002(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.767(5)
_cell_angle_gamma                90
_cell_volume                     8368.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9490
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      22.9950
_cell_measurement_theta_min      3.7580
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 36 -8 0.0568
-19 11 20 0.0571
-2 -36 9 0.0505
19 -14 -19 0.0487
10 16 18 0.0254
-10 -16 -18 0.0254

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.051
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
0.9976 35.9662 -7.9886 0.5641 -0.0154 -0.8307
-18.9674 10.9773 19.9778 -0.7627 0.0485 -0.6383
-1.9959 -35.9667 8.9875 -0.6090 0.0131 0.8111
18.9675 -13.9748 -18.9792 0.7104 -0.0342 0.7083
9.9917 15.9611 17.9739 0.0064 0.9741 -0.2482
-9.9917 -15.9611 -17.9739 -0.0064 -0.9741 0.2482

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59333
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        22.986
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_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      3.00  43.00   1.00  100.00    --    4.44 -99.00 150.00   40
  2  ω    -30.00  67.00   1.00  100.00    --   -6.00  37.00  60.00   97
  3  ω    -28.00  -1.00   1.00  100.00    --   -6.00  57.00 -30.00   27
  4  ω     33.00  66.00   1.00  100.00    --   -6.00  57.00 -30.00   33
  5  ω    -17.00  33.00   1.00  100.00    --   -6.00 -99.00 150.00   50
  6  ω    -68.00   8.00   1.00  100.00    --   -6.00 -19.00-150.00   76
;
_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      0.0232978000
_diffrn_orient_matrix_UB_12      0.0102234000
_diffrn_orient_matrix_UB_13      -0.0216743000
_diffrn_orient_matrix_UB_21      0.0331501000
_diffrn_orient_matrix_UB_22      0.0055114000
_diffrn_orient_matrix_UB_23      0.0308745000
_diffrn_orient_matrix_UB_31      0.0174634000
_diffrn_orient_matrix_UB_32      -0.0240581000
_diffrn_orient_matrix_UB_33      -0.0021534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7928
_reflns_number_total             11370
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11370
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.993
_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)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C4 \\sim C02B-C02A \\sim C13-C3 \\sim C02D-C029
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C029(0.8) H029(0.8) C02A(0.8) H02G(0.8) C02B(0.8) H02H(0.8)
 C02D(0.8) H02I(0.8) C2(0.2) H2(0.2) C3(0.2) H3(0.2) C4(0.2) H4(0.2) C13(0.2)
 H13(0.2)
5.a Ternary CH refined with riding coordinates:
 C00X(H00X), C010(H010), C020(H020), C026(H026)
5.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00T(H00H,H00L), C011(H01A,H01B), C016(H01C,H01D), C017(H01E,
 H01F), C019(H01G,H01H), C01B(H01I,H01J), C01V(H01U,H01V), C01Z(H01W,H01X),
 C021(H02A,H02B), C022(H02C,H02D), C024(H02E,H02F)
5.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00I(H00I), C00J(H00J), C00K(H00K), C00P(H00P), C00S(H00S), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C012(H012), C013(H013), C014(H014), C015(H015),
 C01E(H01K), C01F(H01L), C01G(H01M), C01I(H01N), C01J(H01O), C01M(H01P),
 C01N(H01Q), C01O(H01R), C01S(H01S), C01T(H01T), C029(H029), C02A(H02G),
 C02B(H02H), C02D(H02I), C2(H2), C3(H3), C4(H4), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.84073(2) 0.58667(2) 0.20750(2) 0.03756(13) Uani 1 1 d . . . . .
N002 N 0.9152(2) 0.62010(11) 0.29583(18) 0.0386(8) Uani 1 1 d . . . . .
N003 N 0.2295(2) 0.44861(11) 0.88027(19) 0.0402(8) Uani 1 1 d . . . . .
N004 N 0.2237(2) 0.34871(11) 0.82184(18) 0.0395(8) Uani 1 1 d . . . . .
N005 N 0.9052(2) 0.52186(11) 0.23477(18) 0.0411(8) Uani 1 1 d . . . . .
O006 O 0.9670(2) 0.61745(12) 0.12145(17) 0.0614(9) Uani 1 1 d . . . . .
N007 N 1.0198(3) 0.65009(16) 0.1190(2) 0.0622(11) Uani 1 1 d . . . . .
C008 C 0.8960(3) 0.62010(14) 0.3572(2) 0.0403(10) Uani 1 1 d . . . . .
H008 H 0.846279 0.605648 0.359242 0.048 Uiso 1 1 calc R . . . .
C009 C 0.9488(3) 0.64126(15) 0.4180(2) 0.0437(10) Uani 1 1 d . . . . .
O00A O 1.0144(3) 0.69208(15) 0.1429(3) 0.1010(15) Uani 1 1 d . . . . .
C00B C 0.9184(3) 0.70158(15) 0.7150(2) 0.0458(11) Uani 1 1 d . . . . .
H00B H 0.949197 0.725595 0.746210 0.055 Uiso 1 1 calc R . . . .
O00C O 1.0760(2) 0.64101(14) 0.0907(2) 0.0871(12) Uani 1 1 d . . . . .
C00D C 0.2048(3) 0.45005(14) 0.9400(2) 0.0453(11) Uani 1 1 d . . . . .
H00D H 0.156686 0.432942 0.940728 0.054 Uiso 1 1 calc R . . . .
C00E C 0.8781(3) 0.48634(15) 0.2720(2) 0.0448(11) Uani 1 1 d . . . . .
H00E H 0.831789 0.492922 0.287497 0.054 Uiso 1 1 calc R . . . .
C00F C 0.9855(3) 0.64185(16) 0.2917(3) 0.0495(11) Uani 1 1 d . . . . .
H00F H 0.997040 0.642772 0.248101 0.059 Uiso 1 1 calc R . . . .
C00G C 1.0224(3) 0.66319(16) 0.4144(3) 0.0514(11) Uani 1 1 d . . . . .
H00G H 1.058610 0.677895 0.454563 0.062 Uiso 1 1 calc R . . . .
C00H C 0.8347(3) 0.73969(15) 0.8211(2) 0.0464(11) Uani 1 1 d . . . . .
H00A H 0.883907 0.757391 0.817668 0.056 Uiso 1 1 calc R . . . .
H00C H 0.787089 0.753305 0.785160 0.056 Uiso 1 1 calc R . . . .
C00I C 0.9344(3) 0.69332(16) 0.6514(3) 0.0495(11) Uani 1 1 d . . . . .
H00I H 0.975766 0.711876 0.639979 0.059 Uiso 1 1 calc R . . . .
C00J C 0.1991(3) 0.31496(15) 0.8626(2) 0.0441(10) Uani 1 1 d . . . . .
H00J H 0.150202 0.320814 0.874570 0.053 Uiso 1 1 calc R . . . .
C00K C 1.0411(3) 0.66282(18) 0.3503(3) 0.0553(12) Uani 1 1 d . . . . .
H00K H 1.090683 0.676620 0.346832 0.066 Uiso 1 1 calc R . . . .
C00L C 0.4151(3) 0.52875(16) 0.9319(3) 0.0527(12) Uani 1 1 d . . . . .
C00M C 0.8567(3) 0.67456(15) 0.7340(2) 0.0432(10) Uani 1 1 d . . . . .
C00N C 0.9177(3) 0.44048(15) 0.2874(2) 0.0484(11) Uani 1 1 d . . . . .
C00O C 0.8433(2) 0.68339(14) 0.8069(2) 0.0403(10) Uani 1 1 d . . . . .
C00P C 0.6340(3) 0.60027(18) 0.8470(3) 0.0614(13) Uani 1 1 d . . . . .
H00P H 0.651178 0.593628 0.806869 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.3447(3) 0.50103(14) 0.9372(3) 0.0451(11) Uani 1 1 d . . . . .
C00R C 0.6762(3) 0.63677(15) 0.8950(2) 0.0468(11) Uani 1 1 d . . . . .
C00S C 0.3179(3) 0.50175(16) 0.9983(3) 0.0525(12) Uani 1 1 d . . . . .
H00S H 0.347504 0.519865 1.038153 0.063 Uiso 1 1 calc R . . . .
C00T C 0.9189(3) 0.66291(15) 0.8652(2) 0.0452(11) Uani 1 1 d . . . . .
H00H H 0.924760 0.627121 0.858015 0.054 Uiso 1 1 calc R . . . .
H00L H 0.969012 0.679583 0.861902 0.054 Uiso 1 1 calc R . . . .
C00U C 0.9721(3) 0.51244(15) 0.2126(2) 0.0475(11) Uani 1 1 d . . . . .
H00U H 0.990547 0.537025 0.186899 0.057 Uiso 1 1 calc R . . . .
C00V C 0.2483(3) 0.47590(15) 0.9995(2) 0.0495(11) Uani 1 1 d . . . . .
H00V H 0.230488 0.475807 1.040228 0.059 Uiso 1 1 calc R . . . .
C00W C 0.8355(3) 0.33547(16) 0.4022(3) 0.0508(11) Uani 1 1 d . . . . .
C00X C 0.8237(3) 0.74820(16) 0.8943(2) 0.0492(11) Uani 1 1 d . . . . .
H00X H 0.818461 0.784366 0.901974 0.059 Uiso 1 1 calc R . . . .
C00Y C 0.5400(3) 0.58217(16) 0.9156(3) 0.0526(12) Uani 1 1 d . . . . .
C00Z C 0.2435(3) 0.27243(16) 0.8870(3) 0.0521(12) Uani 1 1 d . . . . .
H00Z H 0.225779 0.250242 0.916316 0.063 Uiso 1 1 calc R . . . .
C010 C 0.9084(3) 0.67177(16) 0.9391(2) 0.0485(11) Uani 1 1 d . . . . .
H010 H 0.956857 0.658633 0.975539 0.058 Uiso 1 1 calc R . . . .
C011 C 0.8303(3) 0.64455(16) 0.9435(2) 0.0485(11) Uani 1 1 d . . . . .
H01A H 0.823984 0.649058 0.990786 0.058 Uiso 1 1 calc R . . . .
H01B H 0.836200 0.608781 0.936107 0.058 Uiso 1 1 calc R . . . .
C012 C 0.8608(3) 0.28568(16) 0.4017(3) 0.0521(12) Uani 1 1 d . . . . .
H012 H 0.892969 0.276076 0.372432 0.063 Uiso 1 1 calc R . . . .
C013 C 0.2978(3) 0.47372(14) 0.8786(2) 0.0443(10) Uani 1 1 d . . . . .
H013 H 0.314476 0.472963 0.837318 0.053 Uiso 1 1 calc R . . . .
C014 C 0.9869(3) 0.43134(17) 0.2645(3) 0.0563(12) Uani 1 1 d . . . . .
H014 H 1.015005 0.400816 0.274719 0.068 Uiso 1 1 calc R . . . .
C015 C 0.2925(3) 0.33980(16) 0.8034(3) 0.0514(12) Uani 1 1 d . . . . .
H015 H 0.310007 0.363160 0.775410 0.062 Uiso 1 1 calc R . . . .
C016 C 0.7655(2) 0.65619(15) 0.8143(2) 0.0413(10) Uani 1 1 d . . . . .
H01C H 0.717207 0.668323 0.777719 0.050 Uiso 1 1 calc R . . . .
H01D H 0.770873 0.620405 0.806691 0.050 Uiso 1 1 calc R . . . .
C017 C 0.7450(3) 0.72132(15) 0.8983(3) 0.0494(11) Uani 1 1 d . . . . .
H01E H 0.697508 0.734519 0.861848 0.059 Uiso 1 1 calc R . . . .
H01F H 0.736262 0.727626 0.944365 0.059 Uiso 1 1 calc R . . . .
C018 C 0.9261(3) 0.64318(17) 0.4832(3) 0.0544(12) Uani 1 1 d . . . . .
C019 C 0.7155(3) 0.24251(16) 0.5816(3) 0.0533(12) Uani 1 1 d . . . . .
H01G H 0.741019 0.271558 0.609413 0.064 Uiso 1 1 calc R . . . .
H01H H 0.663193 0.253267 0.548764 0.064 Uiso 1 1 calc R . . . .
C01A C 0.7910(3) 0.26278(15) 0.4892(3) 0.0500(11) Uani 1 1 d . . . . .
C01B C 0.8989(3) 0.72756(16) 0.9510(3) 0.0515(12) Uani 1 1 d . . . . .
H01I H 0.948599 0.745256 0.948806 0.062 Uiso 1 1 calc R . . . .
H01J H 0.891829 0.732929 0.997845 0.062 Uiso 1 1 calc R . . . .
C01C C 0.4714(3) 0.55370(17) 0.9256(3) 0.0567(12) Uani 1 1 d . . . . .
C01D C 0.7519(3) 0.66429(16) 0.8877(2) 0.0454(11) Uani 1 1 d . . . . .
C01E C 0.8385(3) 0.25055(15) 0.4444(3) 0.0506(12) Uani 1 1 d . . . . .
H01K H 0.855922 0.217411 0.443163 0.061 Uiso 1 1 calc R . . . .
C01F C 1.0138(3) 0.46792(17) 0.2265(3) 0.0561(12) Uani 1 1 d . . . . .
H01L H 1.060071 0.462246 0.210458 0.067 Uiso 1 1 calc R . . . .
C01G C 0.8125(3) 0.64000(17) 0.6861(2) 0.0528(12) Uani 1 1 d . . . . .
H01M H 0.770250 0.622058 0.697181 0.063 Uiso 1 1 calc R . . . .
C01I C 0.5682(3) 0.57382(18) 0.8570(3) 0.0646(14) Uani 1 1 d . . . . .
H01N H 0.542033 0.549733 0.823571 0.077 Uiso 1 1 calc R . . . .
C01J C 0.5801(3) 0.61835(18) 0.9640(3) 0.0651(14) Uani 1 1 d . . . . .
H01O H 0.562321 0.624941 1.003827 0.078 Uiso 1 1 calc R . . . .
C01K C 0.8624(3) 0.37310(18) 0.3615(3) 0.0574(12) Uani 1 1 d . . . . .
C01L C 0.6985(3) 0.20231(17) 0.6315(3) 0.0573(13) Uani 1 1 d . . . . .
C01M C 0.7856(3) 0.34844(16) 0.4447(3) 0.0553(12) Uani 1 1 d . . . . .
H01P H 0.766432 0.381329 0.444372 0.066 Uiso 1 1 calc R . . . .
C01N C 0.7641(3) 0.31273(16) 0.4875(3) 0.0535(12) Uani 1 1 d . . . . .
H01Q H 0.730940 0.322182 0.515966 0.064 Uiso 1 1 calc R . . . .
C01O C 0.3137(3) 0.26254(17) 0.8685(3) 0.0584(13) Uani 1 1 d . . . . .
H01R H 0.344246 0.233528 0.884788 0.070 Uiso 1 1 calc R . . . .
C01P C 0.8873(3) 0.40410(16) 0.3276(3) 0.0543(12) Uani 1 1 d . . . . .
C01Q C 0.8903(3) 0.65793(17) 0.6038(2) 0.0518(12) Uani 1 1 d . . . . .
C01R C 0.7731(3) 0.22286(15) 0.5389(3) 0.0520(12) Uani 1 1 d . . . . .
C01S C 0.6468(3) 0.64496(18) 0.9536(3) 0.0642(14) Uani 1 1 d . . . . .
H01S H 0.672803 0.669116 0.986928 0.077 Uiso 1 1 calc R . . . .
C01T C 0.8285(3) 0.63091(18) 0.6218(3) 0.0582(12) Uani 1 1 d . . . . .
H01T H 0.798027 0.606750 0.590786 0.070 Uiso 1 1 calc R . . . .
C01U C 0.6400(3) 0.22278(19) 0.6719(3) 0.0637(14) Uani 1 1 d . . . . .
C01V C 0.8541(3) 0.20533(16) 0.5904(3) 0.0600(13) Uani 1 1 d . . . . .
H01U H 0.881943 0.233638 0.618633 0.072 Uiso 1 1 calc R . . . .
H01V H 0.890188 0.192146 0.563955 0.072 Uiso 1 1 calc R . . . .
C01W C 0.9082(3) 0.64879(17) 0.5373(3) 0.0557(12) Uani 1 1 d . . . . .
C01X C 0.3392(3) 0.29588(18) 0.8252(3) 0.0605(13) Uani 1 1 d . . . . .
C01Z C 0.7826(3) 0.1859(2) 0.6830(3) 0.0719(16) Uani 1 1 d . . . . .
H01W H 0.810037 0.214648 0.710392 0.086 Uiso 1 1 calc R . . . .
H01X H 0.773413 0.160828 0.715974 0.086 Uiso 1 1 calc R . . . .
C020 C 0.8374(3) 0.16386(19) 0.6403(3) 0.0718(16) Uani 1 1 d . . . . .
H020 H 0.890452 0.153025 0.673238 0.086 Uiso 1 1 calc R . . . .
C021 C 0.7966(4) 0.11967(19) 0.5956(4) 0.0846(19) Uani 1 1 d . . . . .
H02A H 0.787394 0.092906 0.626137 0.102 Uiso 1 1 calc R . . . .
H02B H 0.832632 0.106866 0.568788 0.102 Uiso 1 1 calc R . . . .
C022 C 0.6593(4) 0.15615(19) 0.5862(3) 0.0759(16) Uani 1 1 d . . . . .
H02C H 0.649205 0.129970 0.617264 0.091 Uiso 1 1 calc R . . . .
H02D H 0.606158 0.165687 0.553490 0.091 Uiso 1 1 calc R . . . .
C023 C 0.5247(4) 0.2581(2) 0.7407(4) 0.0782(17) Uani 1 1 d . . . . .
C024 C 0.7304(3) 0.17713(17) 0.4949(3) 0.0679(15) Uani 1 1 d . . . . .
H02E H 0.678041 0.187466 0.461809 0.081 Uiso 1 1 calc R . . . .
H02F H 0.765524 0.163799 0.467679 0.081 Uiso 1 1 calc R . . . .
C026 C 0.7146(4) 0.13610(18) 0.5450(4) 0.0774(17) Uani 1 1 d . . . . .
H026 H 0.687667 0.107128 0.516623 0.093 Uiso 1 1 calc R . . . .
C027 C 0.4095(4) 0.2856(2) 0.7981(3) 0.0773(16) Uani 1 1 d . . . . .
C028 C 0.4652(4) 0.2734(2) 0.7744(4) 0.0837(18) Uani 1 1 d . . . . .
C029 C 0.5062(4) 0.2564(3) 0.6701(5) 0.083(2) Uani 0.8 1 d D . P A 1
H029 H 0.453962 0.267048 0.642841 0.100 Uiso 0.8 1 calc R . P A 1
C02A C 0.5625(4) 0.2394(3) 0.6362(4) 0.083(2) Uani 0.8 1 d D . P A 1
H02G H 0.546726 0.239208 0.586658 0.099 Uiso 0.8 1 calc R . P A 1
C02B C 0.6620(4) 0.2275(3) 0.7462(4) 0.080(2) Uani 0.8 1 d D . P A 1
H02H H 0.715649 0.219220 0.773212 0.096 Uiso 0.8 1 calc R . P A 1
C02D C 0.6056(5) 0.2441(4) 0.7800(4) 0.089(2) Uani 0.8 1 d D . P A 1
H02I H 0.621195 0.246141 0.829440 0.107 Uiso 0.8 1 calc R . P A 1
O1 O 0.7214(3) 0.55562(18) 0.2938(3) 0.1157(16) Uani 1 1 d . . . . .
C2 C 0.560(2) 0.1981(16) 0.659(2) 0.120(13) Uani 0.2 1 d D U P A 2
H2 H 0.548513 0.167768 0.634338 0.144 Uiso 0.2 1 calc R . P A 2
C3 C 0.498(2) 0.2225(14) 0.686(2) 0.097(11) Uani 0.2 1 d D U P A 2
H3 H 0.441402 0.214647 0.668255 0.116 Uiso 0.2 1 calc R . P A 2
C4 C 0.659(2) 0.2583(16) 0.713(3) 0.121(14) Uani 0.2 1 d D U P A 2
H4 H 0.709175 0.274717 0.718681 0.145 Uiso 0.2 1 calc R . P A 2
C13 C 0.601(2) 0.2754(16) 0.753(3) 0.119(14) Uani 0.2 1 d D U P A 2
H13 H 0.618968 0.299586 0.787992 0.143 Uiso 0.2 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 N002 2.025(3) . ?
Pd01 N003 2.014(3) 3_666 ?
Pd01 N004 2.022(3) 3_666 ?
Pd01 N005 2.022(3) . ?
N002 C008 1.333(5) . ?
N002 C00F 1.338(5) . ?
N003 C00D 1.351(5) . ?
N003 C013 1.335(5) . ?
N004 C00J 1.343(5) . ?
N004 C015 1.327(5) . ?
N005 C00E 1.349(5) . ?
N005 C00U 1.340(5) . ?
O006 N007 1.251(5) . ?
N007 O00A 1.223(5) . ?
N007 O00C 1.249(5) . ?
C008 C009 1.383(6) . ?
C009 C00G 1.386(6) . ?
C009 C018 1.437(7) . ?
C00B C00I 1.367(6) . ?
C00B C00M 1.396(6) . ?
C00D C00V 1.368(6) . ?
C00E C00N 1.378(6) . ?
C00F C00K 1.371(6) . ?
C00G C00K 1.381(6) . ?
C00H C00O 1.535(5) . ?
C00H C00X 1.515(6) . ?
C00I C01Q 1.379(6) . ?
C00J C00Z 1.362(6) . ?
C00L C00Q 1.422(6) . ?
C00L C01C 1.189(6) . ?
C00M C00O 1.529(6) . ?
C00M C01G 1.368(6) . ?
C00N C014 1.383(6) . ?
C00N C01P 1.431(6) . ?
C00O C00T 1.542(6) . ?
C00O C016 1.536(5) . ?
C00P C00R 1.393(6) . ?
C00P C01I 1.370(6) . ?
C00Q C00S 1.397(6) . ?
C00Q C013 1.394(6) . ?
C00R C01D 1.509(6) . ?
C00R C01S 1.390(6) . ?
C00S C00V 1.362(6) . ?
C00T C010 1.526(6) . ?
C00U C01F 1.361(6) . ?
C00W C012 1.390(6) . ?
C00W C01K 1.430(6) . ?
C00W C01M 1.384(6) . ?
C00X C017 1.524(6) . ?
C00X C01B 1.523(6) . ?
C00Y C01C 1.438(6) . ?
C00Y C01I 1.381(7) . ?
C00Y C01J 1.381(7) . ?
C00Z C01O 1.355(6) . ?
C010 C011 1.521(6) . ?
C010 C01B 1.515(6) . ?
C011 C01D 1.541(6) . ?
C012 C01E 1.376(6) . ?
C014 C01F 1.378(6) . ?
C015 C01X 1.402(6) . ?
C016 C01D 1.535(6) . ?
C017 C01D 1.537(6) . ?
C018 C01W 1.191(6) . ?
C019 C01L 1.529(6) . ?
C019 C01R 1.541(6) . ?
C01A C01E 1.385(6) . ?
C01A C01N 1.398(6) . ?
C01A C01R 1.527(6) . ?
C01G C01T 1.384(6) . ?
C01J C01S 1.389(6) . ?
C01K C01P 1.206(6) . ?
C01L C01U 1.529(7) . ?
C01L C01Z 1.543(7) . ?
C01L C022 1.544(7) . ?
C01M C01N 1.381(6) . ?
C01O C01X 1.378(7) . ?
C01Q C01T 1.388(6) . ?
C01Q C01W 1.441(7) . ?
C01R C01V 1.514(7) . ?
C01R C024 1.541(7) . ?
C01U C02A 1.362(8) . ?
C01U C02B 1.401(9) . ?
C01U C2 1.46(3) . ?
C01U C4 1.22(4) . ?
C01V C020 1.551(6) . ?
C01X C027 1.453(7) . ?
C01Z C020 1.528(7) . ?
C020 C021 1.506(8) . ?
C021 C026 1.511(9) . ?
C022 C026 1.494(7) . ?
C023 C028 1.408(8) . ?
C023 C029 1.328(10) . ?
C023 C02D 1.404(10) . ?
C023 C3 1.40(3) . ?
C023 C13 1.31(4) . ?
C024 C026 1.540(7) . ?
C027 C028 1.202(7) . ?
C029 C02A 1.379(10) . ?
C02B C02D 1.375(10) . ?
C2 C3 1.46(5) . ?
C4 C13 1.49(6) . ?

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
N003 Pd01 N002 177.61(12) 3_666 . ?
N003 Pd01 N004 91.04(13) 3_666 3_666 ?
N003 Pd01 N005 88.11(13) 3_666 . ?
N004 Pd01 N002 91.11(12) 3_666 . ?
N005 Pd01 N002 89.72(13) . . ?
N005 Pd01 N004 178.84(13) . 3_666 ?
C008 N002 Pd01 121.4(3) . . ?
C008 N002 C00F 120.1(4) . . ?
C00F N002 Pd01 118.5(3) . . ?
C00D N003 Pd01 120.2(3) . 3_666 ?
C013 N003 Pd01 120.5(3) . 3_666 ?
C013 N003 C00D 119.2(4) . . ?
C00J N004 Pd01 120.3(3) . 3_666 ?
C015 N004 Pd01 120.7(3) . 3_666 ?
C015 N004 C00J 119.0(4) . . ?
C00E N005 Pd01 119.9(3) . . ?
C00U N005 Pd01 120.6(3) . . ?
C00U N005 C00E 119.4(3) . . ?
O00A N007 O006 119.0(4) . . ?
O00A N007 O00C 119.7(4) . . ?
O00C N007 O006 121.2(4) . . ?
N002 C008 C009 121.0(4) . . ?
C008 C009 C00G 119.2(4) . . ?
C008 C009 C018 120.8(4) . . ?
C00G C009 C018 120.0(4) . . ?
C00I C00B C00M 121.1(4) . . ?
N003 C00D C00V 122.0(4) . . ?
N005 C00E C00N 121.3(4) . . ?
N002 C00F C00K 121.7(4) . . ?
C00K C00G C009 118.9(4) . . ?
C00X C00H C00O 111.1(3) . . ?
C00B C00I C01Q 121.2(4) . . ?
N004 C00J C00Z 122.0(4) . . ?
C00F C00K C00G 119.1(4) . . ?
C01C C00L C00Q 176.7(5) . . ?
C00B C00M C00O 119.4(4) . . ?
C01G C00M C00B 117.5(4) . . ?
C01G C00M C00O 123.1(4) . . ?
C00E C00N C014 118.8(4) . . ?
C00E C00N C01P 119.4(4) . . ?
C014 C00N C01P 121.8(4) . . ?
C00H C00O C00T 108.0(3) . . ?
C00H C00O C016 108.3(3) . . ?
C00M C00O C00H 111.5(3) . . ?
C00M C00O C00T 109.1(3) . . ?
C00M C00O C016 112.0(3) . . ?
C016 C00O C00T 107.8(3) . . ?
C01I C00P C00R 122.3(5) . . ?
C00S C00Q C00L 122.4(4) . . ?
C013 C00Q C00L 119.6(4) . . ?
C013 C00Q C00S 117.9(4) . . ?
C00P C00R C01D 123.4(4) . . ?
C01S C00R C00P 115.7(4) . . ?
C01S C00R C01D 120.8(4) . . ?
C00V C00S C00Q 119.9(4) . . ?
C010 C00T C00O 110.7(3) . . ?
N005 C00U C01F 121.9(4) . . ?
C00S C00V C00D 119.3(4) . . ?
C012 C00W C01K 120.9(4) . . ?
C01M C00W C012 118.7(4) . . ?
C01M C00W C01K 120.3(4) . . ?
C00H C00X C017 108.9(4) . . ?
C00H C00X C01B 109.6(4) . . ?
C01B C00X C017 110.0(4) . . ?
C01I C00Y C01C 120.6(4) . . ?
C01J C00Y C01C 121.6(4) . . ?
C01J C00Y C01I 117.8(4) . . ?
C01O C00Z C00J 119.8(4) . . ?
C011 C010 C00T 108.6(4) . . ?
C01B C010 C00T 110.1(3) . . ?
C01B C010 C011 109.0(3) . . ?
C010 C011 C01D 111.8(3) . . ?
C01E C012 C00W 120.2(4) . . ?
N003 C013 C00Q 121.7(4) . . ?
C01F C014 C00N 119.3(4) . . ?
N004 C015 C01X 121.3(4) . . ?
C01D C016 C00O 112.5(3) . . ?
C00X C017 C01D 110.7(3) . . ?
C01W C018 C009 174.8(5) . . ?
C01L C019 C01R 111.9(3) . . ?
C01E C01A C01N 116.6(4) . . ?
C01E C01A C01R 119.8(4) . . ?
C01N C01A C01R 123.5(4) . . ?
C010 C01B C00X 110.0(4) . . ?
C00L C01C C00Y 177.3(5) . . ?
C00R C01D C011 109.8(3) . . ?
C00R C01D C016 112.3(4) . . ?
C00R C01D C017 111.4(3) . . ?
C016 C01D C011 106.8(3) . . ?
C016 C01D C017 107.6(3) . . ?
C017 C01D C011 108.7(4) . . ?
C012 C01E C01A 122.4(4) . . ?
C00U C01F C014 119.4(4) . . ?
C00M C01G C01T 122.0(4) . . ?
C00P C01I C00Y 121.4(5) . . ?
C00Y C01J C01S 120.5(4) . . ?
C01P C01K C00W 178.1(5) . . ?
C019 C01L C01U 110.4(4) . . ?
C019 C01L C01Z 108.2(4) . . ?
C019 C01L C022 108.3(4) . . ?
C01U C01L C01Z 111.3(4) . . ?
C01U C01L C022 110.4(4) . . ?
C01Z C01L C022 108.1(4) . . ?
C01N C01M C00W 120.3(4) . . ?
C01M C01N C01A 121.8(4) . . ?
C00Z C01O C01X 119.4(4) . . ?
C01K C01P C00N 179.3(5) . . ?
C00I C01Q C01T 118.4(4) . . ?
C00I C01Q C01W 121.0(4) . . ?
C01T C01Q C01W 120.6(5) . . ?
C019 C01R C024 107.9(4) . . ?
C01A C01R C019 112.4(3) . . ?
C01A C01R C024 109.6(4) . . ?
C01V C01R C019 109.0(4) . . ?
C01V C01R C01A 109.5(4) . . ?
C01V C01R C024 108.3(4) . . ?
C01J C01S C00R 122.3(5) . . ?
C01G C01T C01Q 119.9(5) . . ?
C02A C01U C01L 120.7(6) . . ?
C02A C01U C02B 115.5(5) . . ?
C02B C01U C01L 123.7(5) . . ?
C2 C01U C01L 116.9(16) . . ?
C4 C01U C01L 122(2) . . ?
C4 C01U C2 121(2) . . ?
C01R C01V C020 110.4(4) . . ?
C018 C01W C01Q 176.6(5) . . ?
C015 C01X C027 119.2(4) . . ?
C01O C01X C015 118.4(4) . . ?
C01O C01X C027 122.3(5) . . ?
C020 C01Z C01L 109.4(5) . . ?
C01Z C020 C01V 108.7(4) . . ?
C021 C020 C01V 108.7(5) . . ?
C021 C020 C01Z 111.8(4) . . ?
C020 C021 C026 109.4(4) . . ?
C026 C022 C01L 111.3(4) . . ?
C029 C023 C028 120.9(6) . . ?
C029 C023 C02D 117.5(6) . . ?
C02D C023 C028 121.6(7) . . ?
C3 C023 C028 115.7(15) . . ?
C13 C023 C028 126.7(19) . . ?
C13 C023 C3 117(2) . . ?
C026 C024 C01R 109.8(5) . . ?
C021 C026 C024 109.3(4) . . ?
C022 C026 C021 109.8(5) . . ?
C022 C026 C024 109.9(4) . . ?
C028 C027 C01X 175.0(6) . . ?
C027 C028 C023 174.6(8) . . ?
C023 C029 C02A 121.7(6) . . ?
C01U C02A C029 123.0(7) . . ?
C02D C02B C01U 121.2(6) . . ?
C02B C02D C023 120.8(7) . . ?
C01U C2 C3 118(3) . . ?
C023 C3 C2 118(3) . . ?
C01U C4 C13 120(3) . . ?
C023 C13 C4 123(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.557 -0.217 -0.464 3703.6 170.5 ?

_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_C_PNO2
_database_code_depnum_ccdc_archive 'CCDC 1993280'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H120 N8 Pd2, 2(B F4), 2(C18 H9 N2 O7 S)'
_chemical_formula_sum            'C180 H138 B2 F8 N12 O14 Pd2 S2'
_chemical_formula_weight         3143.56
_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 0.0181 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'
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'
S S 0.3331 0.5567 '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                   17.4601(3)
_cell_length_b                   25.8700(3)
_cell_length_c                   19.8200(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.025(2)
_cell_angle_gamma                90
_cell_volume                     8646.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17928
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      61.7470
_cell_measurement_theta_min      4.8950
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51249
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        61.767
_diffrn_reflns_theta_max         61.767
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10320
_reflns_number_total             13280
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.685
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         13280
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1301
_refine_ls_restrained_S_all      1.633
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3579
_refine_ls_wR_factor_ref         0.3829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C113-C112 \\sim C114-C113 \\sim C115-C114 \\sim C116-C115 \\sim C117-C116
\\sim C117-C112 \\sim C101-
 C100 \\sim C106-C101 \\sim C102-C101 \\sim C103-C102 \\sim C104-C103 \\sim
C105-C104 \\sim C106-C105 ~
 C108-C106 \\sim C108-C107 \\sim C109-C108 \\sim C110-C109 \\sim C111-C110
\\sim C111-C105
 with sigma of 0.02
 C112-C114 \\sim C113-C115 \\sim C114-C116 \\sim C115-C117 \\sim C116-C112
 with sigma of 0.02
 C112-C115 \\sim C113-C116 \\sim C114-C117
 with sigma of 0.02
 C103-O101 \\sim C103-O102
 with sigma of 0.02
 N101-O101 \\sim N101-O102
 with sigma of 0.02
3. Restrained planarity
 C108, O103, C107, N100, C115, C100, O100, C101
 with sigma of 0.1
 C106, C101, C102, C103, C104, C105, N101, O101, O102
 with sigma of 0.1
 C109, C108, C106, C105, C111, C110
 with sigma of 0.00001
 N100, C117, C112, C113, C114, C115, C116
 with sigma of 0.00001
4. Uiso/Uaniso restraints and constraints
O8 \\sim S3 \\sim O11 \\sim O3 \\sim C112 \\sim C113 \\sim C117 \\sim C116
\\sim C115 \\sim C114 \\sim N100 \\sim C107 \\sim O103 \\sim C100 \\sim O100
\\sim C101 \\sim C106 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C105
\\sim C104 \\sim C103 \\sim C102 \\sim N101 \\sim O101 \\sim O102: within 3A
with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C54(H54), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C17(H17A,H17B), C16(H16A,H16B), C22(H22A,H22B), C18(H18A,
 H18B), C53(H53A,H53B), C15(H15A,H15B), C58(H58A,H58B), C52(H52A,H52B),
 C72(H72A,H72B), C55(H55A,H55B), C51(H51A,H51B)
5.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C25(H25), C37(H37), C2(H2), C71(H71), C70(H70), C26(H26), C1(H1),
 C39(H39), C38(H38), C40(H40), C46(H46), C69(H69), C67(H67), C29(H29), C3(H3),
 C45(H45), C28(H28), C4(H4), C34(H34), C36(H36), C10(H10), C13(H13), C12(H12),
 C35(H35), C9(H9), C48(H48), C49(H49), C64(H64), C63(H63), C60(H60), C61(H61),
 C102(H102), C114(H114), C104(H104), C109(H109), C116(H116), C111(H111),
 C113(H113), C117(H117), C110(H110)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.16681(3) 0.58142(2) 0.79539(3) 0.0510(3) Uani 1 1 d . . . . .
N4 N 0.7694(4) 0.3524(2) 0.1757(3) 0.0551(15) Uani 1 1 d . . . . .
N2 N 0.0965(4) 0.6171(2) 0.7105(3) 0.0562(15) Uani 1 1 d . . . . .
N1 N 0.7663(4) 0.4549(2) 0.1192(3) 0.0587(15) Uani 1 1 d . . . . .
N3 N 0.1013(4) 0.5166(2) 0.7680(3) 0.0537(14) Uani 1 1 d . . . . .
F4 F 0.0457(4) 0.6144(3) 0.8950(4) 0.115(2) Uani 1 1 d . . . . .
F3 F -0.0620(4) 0.6407(3) 0.9323(4) 0.116(2) Uani 1 1 d . . . . .
C32 C 0.1131(5) 0.6184(3) 0.6496(4) 0.0518(17) Uani 1 1 d . . . . .
H32 H 0.161632 0.603767 0.645721 0.062 Uiso 1 1 calc R . . . .
C25 C 0.0885(5) 0.6999(3) 0.2935(4) 0.0586(19) Uani 1 1 d . . . . .
H25 H 0.057441 0.724365 0.262268 0.070 Uiso 1 1 calc R . . . .
C37 C 0.1205(5) 0.4827(3) 0.7250(4) 0.0538(17) Uani 1 1 d . . . . .
H37 H 0.165936 0.488632 0.708122 0.065 Uiso 1 1 calc R . . . .
C24 C 0.1473(5) 0.6732(3) 0.2721(4) 0.0562(18) Uani 1 1 d . . . . .
C2 C 0.7891(5) 0.4563(3) 0.0606(4) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.837357 0.440023 0.058960 0.076 Uiso 1 1 calc R . . . .
C71 C 0.7921(5) 0.3187(3) 0.1327(4) 0.0581(18) Uani 1 1 d . . . . .
H71 H 0.836603 0.326466 0.115197 0.070 Uiso 1 1 calc R . . . .
C70 C 0.7516(5) 0.2736(3) 0.1140(4) 0.062(2) Uani 1 1 d . . . . .
H70 H 0.768089 0.250247 0.083543 0.075 Uiso 1 1 calc R . . . .
C26 C 0.0731(5) 0.6930(3) 0.3564(4) 0.0596(19) Uani 1 1 d . . . . .
H26 H 0.032327 0.712664 0.368090 0.072 Uiso 1 1 calc R . . . .
C1 C 0.6981(5) 0.4777(3) 0.1237(4) 0.0596(19) Uani 1 1 d . . . . .
H1 H 0.682742 0.476015 0.166260 0.072 Uiso 1 1 calc R . . . .
C27 C 0.1162(6) 0.6575(3) 0.4043(4) 0.063(2) Uani 1 1 d . . . . .
C21 C 0.1694(6) 0.7392(3) 0.1856(4) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.122642 0.758556 0.191436 0.077 Uiso 1 1 calc R . . . .
H21B H 0.216979 0.752900 0.219690 0.077 Uiso 1 1 calc R . . . .
C41 C 0.0744(5) 0.4381(3) 0.7040(4) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.1596(5) 0.6808(3) 0.1999(4) 0.0562(18) Uani 1 1 d . . . . .
C11 C 0.3192(6) 0.6310(4) 0.1104(5) 0.072(2) Uani 1 1 d . . . . .
C39 C -0.0115(5) 0.4667(3) 0.7726(5) 0.068(2) Uani 1 1 d . . . . .
H39 H -0.057546 0.462166 0.789051 0.081 Uiso 1 1 calc R . . . .
C38 C 0.0360(5) 0.5094(3) 0.7917(4) 0.0588(19) Uani 1 1 d . . . . .
H38 H 0.022834 0.534285 0.822061 0.071 Uiso 1 1 calc R . . . .
C33 C 0.0631(5) 0.6402(3) 0.5910(4) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.1781(6) 0.7472(3) 0.1107(5) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.183006 0.784919 0.101511 0.087 Uiso 1 1 calc R . . . .
C5 C 0.6490(6) 0.5044(3) 0.0650(5) 0.069(2) Uani 1 1 d . . . . .
C17 C 0.2543(6) 0.7186(3) 0.1060(5) 0.074(3) Uani 1 1 d . . . . .
H17A H 0.263320 0.724271 0.059275 0.089 Uiso 1 1 calc R . . . .
H17B H 0.300378 0.732872 0.141344 0.089 Uiso 1 1 calc R . . . .
C47 C 0.1888(5) 0.2628(3) 0.4867(5) 0.068(2) Uani 1 1 d . . . . .
C16 C 0.2353(5) 0.6528(3) 0.1921(4) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.282009 0.666418 0.227207 0.075 Uiso 1 1 calc R . . . .
H16B H 0.230937 0.615405 0.201089 0.075 Uiso 1 1 calc R . . . .
C22 C 0.0883(5) 0.6601(3) 0.1443(4) 0.066(2) Uani 1 1 d . . . . .
H22A H 0.081002 0.622980 0.152792 0.080 Uiso 1 1 calc R . . . .
H22B H 0.039790 0.678707 0.147526 0.080 Uiso 1 1 calc R . . . .
C30 C 0.0990(5) 0.6487(3) 0.4698(4) 0.063(2) Uani 1 1 d . . . . .
C18 C 0.1078(6) 0.7248(4) 0.0576(5) 0.070(2) Uani 1 1 d . . . . .
H18A H 0.114658 0.729715 0.010016 0.085 Uiso 1 1 calc R . . . .
H18B H 0.058796 0.742986 0.060410 0.085 Uiso 1 1 calc R . . . .
C53 C 0.2768(5) 0.2418(3) 0.4078(6) 0.073(2) Uani 1 1 d . . . . .
H53A H 0.324255 0.248554 0.446671 0.088 Uiso 1 1 calc R . . . .
H53B H 0.261247 0.274651 0.382194 0.088 Uiso 1 1 calc R . . . .
C19 C 0.1003(6) 0.6672(4) 0.0717(5) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.053198 0.652937 0.036565 0.087 Uiso 1 1 calc R . . . .
C40 C 0.0092(6) 0.4300(3) 0.7281(5) 0.070(2) Uani 1 1 d . . . . .
H40 H -0.022042 0.399850 0.715046 0.084 Uiso 1 1 calc R . . . .
C50 C 0.2095(5) 0.2228(3) 0.4368(5) 0.069(2) Uani 1 1 d . . . . .
C46 C 0.1432(5) 0.2486(3) 0.5332(5) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.127044 0.213651 0.534153 0.078 Uiso 1 1 calc R . . . .
C69 C 0.6877(5) 0.2616(3) 0.1386(5) 0.068(2) Uani 1 1 d . . . . .
H69 H 0.658769 0.230574 0.124898 0.082 Uiso 1 1 calc R . . . .
C31 C 0.0835(5) 0.6421(3) 0.5255(4) 0.061(2) Uani 1 1 d . . . . .
C67 C 0.7078(5) 0.3423(3) 0.2002(5) 0.066(2) Uani 1 1 d . . . . .
H67 H 0.691682 0.367159 0.229101 0.079 Uiso 1 1 calc R . . . .
C29 C 0.1909(5) 0.6383(3) 0.3214(4) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.231928 0.619113 0.309658 0.078 Uiso 1 1 calc R . . . .
F2 F -0.0728(6) 0.6137(4) 0.8233(5) 0.164(4) Uani 1 1 d . . . . .
C6 C 0.5808(6) 0.5289(4) 0.0713(5) 0.072(2) Uani 1 1 d . . . . .
C44 C 0.1447(5) 0.3354(3) 0.5758(5) 0.068(2) Uani 1 1 d . . . . .
C14 C 0.2473(6) 0.6603(3) 0.1186(4) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.1739(6) 0.6394(3) 0.0648(5) 0.071(2) Uani 1 1 d . . . . .
H15A H 0.180394 0.644289 0.017085 0.085 Uiso 1 1 calc R . . . .
H15B H 0.168504 0.601862 0.072459 0.085 Uiso 1 1 calc R . . . .
C3 C 0.7430(6) 0.4814(3) 0.0002(5) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.759440 0.481691 -0.041870 0.085 Uiso 1 1 calc R . . . .
C45 C 0.1218(5) 0.2828(3) 0.5760(5) 0.069(2) Uani 1 1 d . . . . .
H45 H 0.091257 0.271676 0.606591 0.083 Uiso 1 1 calc R . . . .
C28 C 0.1773(6) 0.6305(3) 0.3856(5) 0.073(2) Uani 1 1 d . . . . .
H28 H 0.209323 0.606855 0.417426 0.087 Uiso 1 1 calc R . . . .
C43 C 0.1204(6) 0.3723(3) 0.6218(5) 0.073(2) Uani 1 1 d . . . . .
C8 C 0.4554(7) 0.5783(3) 0.0912(6) 0.079(3) Uani 1 1 d . . . . .
C4 C 0.6742(6) 0.5051(3) 0.0038(5) 0.074(2) Uani 1 1 d . . . . .
H4 H 0.642942 0.522446 -0.036230 0.089 Uiso 1 1 calc R . . . .
C34 C -0.0097(6) 0.6599(4) 0.5958(5) 0.075(2) Uani 1 1 d . . . . .
H34 H -0.046324 0.674258 0.556149 0.090 Uiso 1 1 calc R . . . .
C36 C 0.0276(6) 0.6362(3) 0.7165(5) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.015707 0.634876 0.760633 0.087 Uiso 1 1 calc R . . . .
C42 C 0.0990(6) 0.4017(3) 0.6585(6) 0.073(2) Uani 1 1 d . . . . .
C68 C 0.6656(5) 0.2964(4) 0.1849(5) 0.076(2) Uani 1 1 d . . . . .
C10 C 0.3578(7) 0.5929(4) 0.1556(6) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.336112 0.582217 0.192626 0.107 Uiso 1 1 calc R . . . .
C57 C 0.2966(6) 0.2012(3) 0.3582(6) 0.079(3) Uani 1 1 d . . . . .
C13 C 0.4125(7) 0.6134(4) 0.0414(6) 0.085(3) Uani 1 1 d . . . . .
H13 H 0.428054 0.619082 -0.000503 0.102 Uiso 1 1 calc R . . . .
F1 F -0.0101(9) 0.6900(4) 0.8681(9) 0.240(8) Uani 1 1 d . . . . .
C12 C 0.3498(6) 0.6391(4) 0.0523(5) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.324678 0.664051 0.018657 0.099 Uiso 1 1 calc R . . . .
C59 C 0.3633(6) 0.2201(4) 0.3282(7) 0.094(3) Uani 1 1 d . . . . .
C7 C 0.5236(6) 0.5512(4) 0.0806(6) 0.083(3) Uani 1 1 d . . . . .
C35 C -0.0270(7) 0.6580(5) 0.6604(6) 0.095(3) Uani 1 1 d . . . . .
H35 H -0.075677 0.671422 0.665893 0.114 Uiso 1 1 calc R . . . .
C58 C 0.2211(6) 0.1920(4) 0.2966(6) 0.084(3) Uani 1 1 d . . . . .
H58A H 0.204577 0.224748 0.271244 0.100 Uiso 1 1 calc R . . . .
H58B H 0.232924 0.166546 0.263375 0.100 Uiso 1 1 calc R . . . .
C52 C 0.1356(5) 0.2128(4) 0.3774(6) 0.084(3) Uani 1 1 d . . . . .
H52A H 0.118227 0.245361 0.351682 0.101 Uiso 1 1 calc R . . . .
H52B H 0.092051 0.200291 0.396614 0.101 Uiso 1 1 calc R . . . .
C54 C 0.1544(6) 0.1716(4) 0.3266(6) 0.090(3) Uani 1 1 d . . . . .
H54 H 0.105988 0.165500 0.287536 0.108 Uiso 1 1 calc R . . . .
C72 C 0.3174(7) 0.1478(4) 0.3976(7) 0.094(3) Uani 1 1 d . . . . .
H72A H 0.326976 0.121442 0.364599 0.112 Uiso 1 1 calc R . . . .
H72B H 0.366656 0.151662 0.435585 0.112 Uiso 1 1 calc R . . . .
C9 C 0.4285(8) 0.5694(5) 0.1487(6) 0.097(4) Uani 1 1 d . . . . .
H9 H 0.457493 0.547267 0.184556 0.116 Uiso 1 1 calc R . . . .
C62 C 0.4895(7) 0.2559(5) 0.2780(9) 0.119(5) Uani 1 1 d . . . . .
C55 C 0.1785(8) 0.1213(4) 0.3667(7) 0.106(4) Uani 1 1 d . . . . .
H55A H 0.188677 0.094319 0.334699 0.127 Uiso 1 1 calc R . . . .
H55B H 0.135043 0.109264 0.386422 0.127 Uiso 1 1 calc R . . . .
C66 C 0.6017(7) 0.2849(5) 0.2172(8) 0.105(4) Uani 1 1 d . . . . .
C56 C 0.2547(8) 0.1309(4) 0.4265(7) 0.101(4) Uani 1 1 d . . . . .
H56 H 0.270643 0.098064 0.453149 0.121 Uiso 1 1 calc R . . . .
C51 C 0.2341(8) 0.1724(4) 0.4756(6) 0.094(3) Uani 1 1 d . . . . .
H51A H 0.190345 0.159593 0.494433 0.113 Uiso 1 1 calc R . . . .
H51B H 0.280843 0.178449 0.515396 0.113 Uiso 1 1 calc R . . . .
C48 C 0.2114(8) 0.3133(4) 0.4878(8) 0.113(5) Uani 1 1 d . . . . .
H48 H 0.241855 0.324674 0.457305 0.136 Uiso 1 1 calc R . . . .
C49 C 0.1895(8) 0.3496(4) 0.5351(8) 0.108(4) Uani 1 1 d . . . . .
H49 H 0.207812 0.384326 0.536653 0.130 Uiso 1 1 calc R . . . .
C65 C 0.5508(8) 0.2721(5) 0.2438(8) 0.114(5) Uani 1 1 d . . . . .
O100 O 0.5835(9) 0.2800(6) 0.4786(8) 0.1820(11) Uani 1 1 d . U . . .
B1 B -0.0260(8) 0.6409(6) 0.8838(7) 0.091(4) Uani 1 1 d . . . . .
O102 O 0.4109(9) 0.1128(5) 0.6302(8) 0.1834(12) Uani 1 1 d D U . . .
C64 C 0.3720(12) 0.2683(6) 0.3104(11) 0.167(8) Uani 1 1 d . . . . .
H64 H 0.332985 0.293084 0.313604 0.200 Uiso 1 1 calc R . . . .
C63 C 0.4352(12) 0.2835(6) 0.2877(11) 0.169(9) Uani 1 1 d . . . . .
H63 H 0.438386 0.319326 0.278078 0.203 Uiso 1 1 calc R . . . .
C60 C 0.4319(9) 0.1877(7) 0.3360(9) 0.134(5) Uani 1 1 d . . . . .
H60 H 0.435181 0.155900 0.360685 0.161 Uiso 1 1 calc R . . . .
C61 C 0.4946(8) 0.2028(7) 0.3071(9) 0.134(5) Uani 1 1 d . . . . .
H61 H 0.537450 0.180351 0.306461 0.161 Uiso 1 1 calc R . . . .
O103 O 0.4548(9) 0.4264(6) 0.4988(8) 0.1825(11) Uani 1 1 d . U . . .
O101 O 0.5137(9) 0.1151(5) 0.5948(7) 0.1835(12) Uani 1 1 d D U . . .
N100 N 0.51389(12) 0.34611(3) 0.48004(6) 0.1821(10) Uani 1 1 d . U . . .
C101 C 0.4810(8) 0.2715(7) 0.5396(8) 0.1823(10) Uani 1 1 d D U . . .
C102 C 0.4927(11) 0.2178(7) 0.5504(9) 0.1825(10) Uani 1 1 d D U . . .
H102 H 0.530142 0.198933 0.532822 0.219 Uiso 1 1 calc R . . . .
C106 C 0.42652(7) 0.3002(2) 0.56585(6) 0.1824(10) Uani 1 1 d D U . . .
C100 C 0.5285(14) 0.2939(9) 0.4979(11) 0.1822(10) Uani 1 1 d D U . . .
C115 C 0.55301(11) 0.37461(3) 0.44227(6) 0.1818(10) Uani 1 1 d D U . . .
N101 N 0.4530(9) 0.1424(8) 0.6018(9) 0.1827(11) Uani 1 1 d D U . . .
C107 C 0.4636(8) 0.3778(9) 0.5139(5) 0.1822(10) Uani 1 1 d D U . . .
C105 C 0.38333(16) 0.2768(5) 0.60905(14) 0.1824(10) Uani 1 1 d D U . . .
C108 C 0.42118(5) 0.35508(18) 0.55809(4) 0.1823(10) Uani 1 1 d D U . . .
C114 C 0.63588(12) 0.38370(3) 0.46760(6) 0.1817(10) Uani 1 1 d D U . . .
H114 H 0.664389 0.369813 0.511262 0.218 Uiso 1 1 calc R . . . .
C104 C 0.3954(12) 0.2235(6) 0.6196(11) 0.1825(10) Uani 1 1 d D U . . .
H104 H 0.368512 0.206461 0.649152 0.219 Uiso 1 1 calc R . . . .
C109 C 0.37366(7) 0.3827(2) 0.59355(6) 0.1824(10) Uani 1 1 d D U . . .
H109 H 0.369745 0.419196 0.588717 0.219 Uiso 1 1 calc R . . . .
C116 C 0.51012(12) 0.39567(3) 0.37624(6) 0.1818(10) Uani 1 1 d D U . . .
H116 H 0.454786 0.389626 0.359264 0.218 Uiso 1 1 calc R . . . .
C111 C 0.33530(17) 0.3021(5) 0.64549(15) 0.1824(10) Uani 1 1 d D U . . .
H111 H 0.307696 0.284133 0.673786 0.219 Uiso 1 1 calc R . . . .
C103 C 0.4447(12) 0.1940(9) 0.5892(11) 0.1825(10) Uani 1 1 d D U . . .
S3 S 0.6796(4) 0.4787(3) 0.3160(4) 0.1807(10) Uani 1 1 d . U . . .
O11 O 0.6154(9) 0.4997(6) 0.2539(8) 0.1811(12) Uani 1 1 d . U . . .
C112 C 0.63403(6) 0.43509(2) 0.36104(3) 0.1814(10) Uani 1 1 d D U . . .
C113 C 0.67617(12) 0.41405(3) 0.42665(6) 0.1815(10) Uani 1 1 d D U . . .
H113 H 0.731502 0.420156 0.443487 0.218 Uiso 1 1 calc R . . . .
C117 C 0.55138(7) 0.42598(2) 0.33589(4) 0.1815(10) Uani 1 1 d D U . . .
H117 H 0.523134 0.439946 0.292192 0.218 Uiso 1 1 calc R . . . .
C110 C 0.33112(17) 0.3568(5) 0.63675(14) 0.1824(11) Uani 1 1 d D U . . .
H110 H 0.299661 0.376516 0.659909 0.219 Uiso 1 1 calc R . . . .
O3 O 0.7247(9) 0.4473(6) 0.2914(7) 0.1786(12) Uani 1 1 d . U . . .
O8 O 0.7187(9) 0.5180(6) 0.3612(8) 0.1810(12) Uani 1 1 d . 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 N4 2.042(6) 3_666 ?
Pd1 N2 2.029(7) . ?
Pd1 N1 2.023(7) 3_666 ?
Pd1 N3 2.023(6) . ?
N4 C71 1.348(10) . ?
N4 C67 1.317(10) . ?
N2 C32 1.312(9) . ?
N2 C36 1.335(10) . ?
N1 C2 1.322(10) . ?
N1 C1 1.351(10) . ?
N3 C37 1.326(9) . ?
N3 C38 1.352(10) . ?
F4 B1 1.394(15) . ?
F3 B1 1.277(13) . ?
C32 C33 1.380(12) . ?
C25 C24 1.393(11) . ?
C25 C26 1.354(11) . ?
C37 C41 1.407(11) . ?
C24 C23 1.514(11) . ?
C24 C29 1.401(12) . ?
C2 C3 1.415(12) . ?
C71 C70 1.366(12) . ?
C70 C69 1.364(12) . ?
C26 C27 1.394(12) . ?
C1 C5 1.431(12) . ?
C27 C30 1.423(11) . ?
C27 C28 1.404(12) . ?
C21 C23 1.555(11) . ?
C21 C20 1.544(12) . ?
C41 C40 1.360(12) . ?
C41 C42 1.444(11) . ?
C23 C16 1.551(11) . ?
C23 C22 1.529(12) . ?
C11 C14 1.510(12) . ?
C11 C10 1.385(13) . ?
C11 C12 1.405(12) . ?
C39 C38 1.374(12) . ?
C39 C40 1.405(12) . ?
C33 C31 1.433(11) . ?
C33 C34 1.395(12) . ?
C20 C17 1.546(12) . ?
C20 C18 1.510(14) . ?
C5 C6 1.383(12) . ?
C5 C4 1.394(12) . ?
C17 C14 1.539(12) . ?
C47 C50 1.537(11) . ?
C47 C46 1.413(11) . ?
C47 C48 1.362(13) . ?
C16 C14 1.537(11) . ?
C22 C19 1.517(12) . ?
C30 C31 1.216(11) . ?
C18 C19 1.528(13) . ?
C53 C50 1.518(11) . ?
C53 C57 1.539(12) . ?
C19 C15 1.511(12) . ?
C50 C52 1.527(14) . ?
C50 C51 1.520(14) . ?
C46 C45 1.344(12) . ?
C69 C68 1.409(13) . ?
C67 C68 1.389(12) . ?
C29 C28 1.367(11) . ?
F2 B1 1.446(16) . ?
C6 C7 1.209(13) . ?
C44 C45 1.418(12) . ?
C44 C43 1.458(11) . ?
C44 C49 1.315(14) . ?
C14 C15 1.538(14) . ?
C3 C4 1.367(12) . ?
C43 C42 1.177(12) . ?
C8 C13 1.405(14) . ?
C8 C7 1.443(14) . ?
C8 C9 1.361(14) . ?
C34 C35 1.390(13) . ?
C36 C35 1.384(14) . ?
C68 C66 1.453(14) . ?
C10 C9 1.414(15) . ?
C57 C59 1.518(13) . ?
C57 C58 1.565(15) . ?
C57 C72 1.582(15) . ?
C13 C12 1.345(13) . ?
F1 B1 1.354(18) . ?
C59 C64 1.314(18) . ?
C59 C60 1.439(17) . ?
C58 C54 1.530(14) . ?
C52 C54 1.558(13) . ?
C54 C55 1.526(18) . ?
C72 C56 1.430(16) . ?
C62 C65 1.469(16) . ?
C62 C63 1.241(18) . ?
C62 C61 1.48(2) . ?
C55 C56 1.556(19) . ?
C66 C65 1.193(14) . ?
C56 C51 1.552(14) . ?
C48 C49 1.447(14) . ?
O100 C100 1.18(2) . ?
O102 N101 1.286(17) . ?
C64 C63 1.354(19) . ?
C60 C61 1.416(18) . ?
O103 C107 1.29(2) . ?
O101 N101 1.310(16) . ?
N100 C100 1.40(2) . ?
N100 C115 1.355(2) . ?
N100 C107 1.48(2) . ?
C101 C102 1.414(13) . ?
C101 C106 1.407(12) . ?
C101 C100 1.437(13) . ?
C102 C103 1.418(13) . ?
C106 C105 1.415(7) . ?
C106 C108 1.430(7) . ?
C115 C114 1.423(3) . ?
C115 C116 1.4361(19) . ?
N101 C103 1.36(2) . ?
C107 C108 1.413(13) . ?
C105 C104 1.402(13) . ?
C105 C111 1.402(8) . ?
C108 C109 1.412(4) . ?
C114 C113 1.437(2) . ?
C104 C103 1.397(13) . ?
C109 C110 1.436(7) . ?
C116 C117 1.4394(17) . ?
C111 C110 1.427(11) . ?
S3 O11 1.533(16) . ?
S3 C112 1.753(6) . ?
S3 O3 1.311(13) . ?
S3 O8 1.408(15) . ?
C112 C113 1.4257(15) . ?
C112 C117 1.4189(15) . ?

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
N2 Pd1 N4 91.2(3) . 3_666 ?
N1 Pd1 N4 90.0(3) 3_666 3_666 ?
N1 Pd1 N2 178.2(2) 3_666 . ?
N1 Pd1 N3 90.2(3) 3_666 . ?
N3 Pd1 N4 178.4(2) . 3_666 ?
N3 Pd1 N2 88.6(2) . . ?
C71 N4 Pd1 119.4(5) . 3_666 ?
C67 N4 Pd1 120.0(5) . 3_666 ?
C67 N4 C71 120.6(7) . . ?
C32 N2 Pd1 123.0(5) . . ?
C32 N2 C36 119.4(7) . . ?
C36 N2 Pd1 117.4(5) . . ?
C2 N1 Pd1 120.5(6) . 3_666 ?
C2 N1 C1 121.2(7) . . ?
C1 N1 Pd1 118.3(5) . 3_666 ?
C37 N3 Pd1 120.1(5) . . ?
C37 N3 C38 120.5(7) . . ?
C38 N3 Pd1 119.4(5) . . ?
N2 C32 C33 122.9(7) . . ?
C26 C25 C24 123.6(8) . . ?
N3 C37 C41 120.8(7) . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 C29 114.6(7) . . ?
C29 C24 C23 124.0(7) . . ?
N1 C2 C3 121.3(8) . . ?
N4 C71 C70 120.4(7) . . ?
C69 C70 C71 120.8(8) . . ?
C25 C26 C27 120.9(8) . . ?
N1 C1 C5 120.6(7) . . ?
C26 C27 C30 121.4(8) . . ?
C26 C27 C28 117.5(7) . . ?
C28 C27 C30 121.1(8) . . ?
C20 C21 C23 110.4(7) . . ?
C37 C41 C42 118.7(7) . . ?
C40 C41 C37 119.2(7) . . ?
C40 C41 C42 122.1(8) . . ?
C24 C23 C21 110.4(6) . . ?
C24 C23 C16 111.5(6) . . ?
C24 C23 C22 110.3(7) . . ?
C16 C23 C21 107.4(6) . . ?
C22 C23 C21 108.5(7) . . ?
C22 C23 C16 108.7(7) . . ?
C10 C11 C14 124.5(8) . . ?
C10 C11 C12 114.2(8) . . ?
C12 C11 C14 121.2(8) . . ?
C38 C39 C40 118.7(7) . . ?
N3 C38 C39 121.2(7) . . ?
C32 C33 C31 121.7(8) . . ?
C32 C33 C34 118.8(7) . . ?
C34 C33 C31 119.6(8) . . ?
C17 C20 C21 107.1(7) . . ?
C18 C20 C21 110.7(8) . . ?
C18 C20 C17 109.4(8) . . ?
C6 C5 C1 119.8(8) . . ?
C6 C5 C4 123.0(9) . . ?
C4 C5 C1 117.2(8) . . ?
C14 C17 C20 110.7(8) . . ?
C46 C47 C50 120.7(7) . . ?
C48 C47 C50 122.7(8) . . ?
C48 C47 C46 116.6(8) . . ?
C14 C16 C23 111.4(7) . . ?
C19 C22 C23 110.8(8) . . ?
C31 C30 C27 178.7(10) . . ?
C20 C18 C19 109.9(7) . . ?
C50 C53 C57 110.2(7) . . ?
C22 C19 C18 109.3(7) . . ?
C15 C19 C22 111.0(7) . . ?
C15 C19 C18 109.4(8) . . ?
C41 C40 C39 119.5(8) . . ?
C53 C50 C47 111.1(7) . . ?
C53 C50 C52 110.1(8) . . ?
C53 C50 C51 108.9(8) . . ?
C52 C50 C47 108.6(7) . . ?
C51 C50 C47 109.7(8) . . ?
C51 C50 C52 108.4(8) . . ?
C45 C46 C47 122.5(7) . . ?
C70 C69 C68 118.4(8) . . ?
C30 C31 C33 173.8(8) . . ?
N4 C67 C68 121.7(8) . . ?
C28 C29 C24 123.4(8) . . ?
C7 C6 C5 176.2(11) . . ?
C45 C44 C43 119.9(8) . . ?
C49 C44 C45 119.0(8) . . ?
C49 C44 C43 121.1(8) . . ?
C11 C14 C17 111.8(7) . . ?
C11 C14 C16 111.1(7) . . ?
C11 C14 C15 108.3(7) . . ?
C16 C14 C17 108.3(7) . . ?
C16 C14 C15 108.5(7) . . ?
C15 C14 C17 108.7(7) . . ?
C19 C15 C14 110.2(7) . . ?
C4 C3 C2 118.5(8) . . ?
C46 C45 C44 120.3(8) . . ?
C29 C28 C27 120.0(8) . . ?
C42 C43 C44 178.4(11) . . ?
C13 C8 C7 121.4(10) . . ?
C9 C8 C13 117.4(9) . . ?
C9 C8 C7 121.1(10) . . ?
C3 C4 C5 121.2(9) . . ?
C35 C34 C33 117.9(9) . . ?
N2 C36 C35 121.9(8) . . ?
C43 C42 C41 178.8(11) . . ?
C69 C68 C66 121.7(8) . . ?
C67 C68 C69 118.0(8) . . ?
C67 C68 C66 120.2(9) . . ?
C11 C10 C9 122.3(9) . . ?
C53 C57 C58 108.5(8) . . ?
C53 C57 C72 109.9(9) . . ?
C59 C57 C53 110.6(7) . . ?
C59 C57 C58 108.7(9) . . ?
C59 C57 C72 112.0(9) . . ?
C58 C57 C72 106.9(8) . . ?
C12 C13 C8 121.0(9) . . ?
C13 C12 C11 123.8(9) . . ?
C64 C59 C57 124.4(11) . . ?
C64 C59 C60 115.5(12) . . ?
C60 C59 C57 118.1(11) . . ?
C6 C7 C8 179.4(12) . . ?
C36 C35 C34 119.1(9) . . ?
C54 C58 C57 108.8(9) . . ?
C50 C52 C54 109.7(8) . . ?
C58 C54 C52 108.9(8) . . ?
C55 C54 C58 111.2(9) . . ?
C55 C54 C52 108.8(10) . . ?
C56 C72 C57 111.4(9) . . ?
C8 C9 C10 120.5(9) . . ?
C65 C62 C61 117.8(12) . . ?
C63 C62 C65 125.6(14) . . ?
C63 C62 C61 116.4(13) . . ?
C54 C55 C56 109.1(8) . . ?
C65 C66 C68 175.7(13) . . ?
C72 C56 C55 109.6(10) . . ?
C72 C56 C51 111.4(10) . . ?
C51 C56 C55 107.2(10) . . ?
C50 C51 C56 111.0(9) . . ?
C47 C48 C49 120.6(9) . . ?
C44 C49 C48 120.9(9) . . ?
C66 C65 C62 178.6(19) . . ?
F4 B1 F2 100.6(9) . . ?
F3 B1 F4 118.4(12) . . ?
F3 B1 F2 110.0(11) . . ?
F3 B1 F1 110.2(12) . . ?
F1 B1 F4 105.6(11) . . ?
F1 B1 F2 111.8(14) . . ?
C59 C64 C63 121.8(15) . . ?
C62 C63 C64 127.2(15) . . ?
C61 C60 C59 120.3(14) . . ?
C60 C61 C62 116.0(14) . . ?
C100 N100 C107 120.5(11) . . ?
C115 N100 C100 125.3(8) . . ?
C115 N100 C107 113.1(7) . . ?
C102 C101 C100 113.6(14) . . ?
C106 C101 C102 123.2(16) . . ?
C106 C101 C100 123.2(16) . . ?
C101 C102 C103 115.1(19) . . ?
C101 C106 C105 121.1(10) . . ?
C101 C106 C108 121.0(8) . . ?
C105 C106 C108 117.3(5) . . ?
O100 C100 N100 108.7(16) . . ?
O100 C100 C101 135(2) . . ?
N100 C100 C101 116.0(17) . . ?
N100 C115 C114 120.49(13) . . ?
N100 C115 C116 119.44(17) . . ?
C114 C115 C116 120.07(13) . . ?
O102 N101 O101 107.2(19) . . ?
O102 N101 C103 128.2(14) . . ?
O101 N101 C103 124.0(14) . . ?
O103 C107 N100 118.8(11) . . ?
O103 C107 C108 119.8(17) . . ?
C108 C107 N100 121.3(16) . . ?
C104 C105 C106 115.2(10) . . ?
C104 C105 C111 118.0(10) . . ?
C111 C105 C106 126.6(9) . . ?
C107 C108 C106 116.7(10) . . ?
C109 C108 C106 118.6(3) . . ?
C109 C108 C107 124.7(11) . . ?
C115 C114 C113 119.53(13) . . ?
C103 C104 C105 124.0(18) . . ?
C108 C109 C110 121.5(6) . . ?
C115 C116 C117 119.68(15) . . ?
C105 C111 C110 114.8(7) . . ?
N101 C103 C102 118.4(15) . . ?
N101 C103 C104 120.4(15) . . ?
C104 C103 C102 121(2) . . ?
O11 S3 C112 107.6(7) . . ?
O3 S3 O11 107.8(10) . . ?
O3 S3 C112 100.6(8) . . ?
O3 S3 O8 116.4(10) . . ?
O8 S3 O11 113.0(10) . . ?
O8 S3 C112 110.4(7) . . ?
C113 C112 S3 121.0(3) . . ?
C117 C112 S3 118.8(3) . . ?
C117 C112 C113 119.63(9) . . ?
C112 C113 C114 120.74(15) . . ?
C112 C117 C116 120.35(9) . . ?
C111 C110 C109 121.1(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 524.2 111.9 ?
2 0.000 0.500 0.500 524.2 111.9 ?
3 0.298 0.088 0.259 21.1 0.0 ?
4 0.298 0.412 0.759 21.1 0.0 ?
5 0.702 0.588 0.241 21.1 0.0 ?
6 0.702 0.912 0.741 21.1 0.0 ?

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

data_CBF4
_database_code_depnum_ccdc_archive 'CCDC 1993278'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H120 N8 Pd2, 4(B F4), 2(C3 H7 N O)'
_chemical_formula_sum            'C158 H134 B4 F16 N10 O4 Pd2'
_chemical_formula_weight         2796.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C180 H130 N12 O16 Pd2 S2'
_chemical_oxdiff_usercomment     10973
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7045(7)
_cell_length_b                   26.5471(5)
_cell_length_c                   19.7547(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.715(4)
_cell_angle_gamma                90
_cell_volume                     8344.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16893
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      72.5720
_cell_measurement_theta_min      4.3520
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77737
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -2 -5 0.0433
8 0 5 0.0748
0 -16 -5 0.1055
0 16 5 0.1055
7 -13 0 0.1178
3 5 -12 0.0833
-1 -9 11 0.0976
-7 7 10 0.0951
2 -9 -11 0.0755
9 3 3 0.0588
-3 11 -8 0.0905

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.119
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
-7.9987 -1.9967 -5.0003 -0.8458 0.3125 -0.3999
7.9977 -0.0053 5.0001 0.8050 -0.2585 0.4944
-0.0111 -16.0149 -5.0047 -0.6866 0.2430 0.7087
0.0111 16.0149 5.0047 0.6866 -0.2430 -0.7087
6.9887 -13.0167 -0.0039 0.1240 -0.0406 1.0055
2.9934 5.0075 -12.0069 -0.5951 -0.7575 -0.1812
-0.9973 -9.0122 11.0052 0.5527 0.7158 0.4726
-6.9858 7.0074 10.0086 0.4736 0.5815 -0.6280
1.9875 -9.0068 -11.0077 -0.8645 -0.2854 0.4335
8.9973 2.9979 2.9991 0.7778 -0.4713 0.3898
-2.9972 11.0152 -8.0020 -0.5183 -0.4323 -0.7625

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38641
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.326
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00   10.00    --  -38.50 -37.00   0.00   92
  2  ω    -72.00  39.00   1.00   10.00    --  -38.50  19.00-180.00  111
  3  ω     12.00 113.00   1.00   10.00    --   42.13  77.00-180.00  101
  4  ω     29.00 123.00   1.00   40.00    --  102.23 -30.00-180.00   94
  5  ω     81.00 176.00   1.00   40.00    --  102.23  30.00   0.00   95
  6  ω     94.00 172.00   1.00   40.00    --  102.23 125.00-120.00   78
  7  ω     94.00 172.00   1.00   40.00    --  102.23 125.00 -90.00   78
  8  ω     31.00 121.00   1.00   40.00    --  102.23 -77.00-180.00   90
;
_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      0.0556892000
_diffrn_orient_matrix_UB_12      0.0203553000
_diffrn_orient_matrix_UB_13      0.0719376000
_diffrn_orient_matrix_UB_21      -0.0560196000
_diffrn_orient_matrix_UB_22      -0.0269703000
_diffrn_orient_matrix_UB_23      0.0378790000
_diffrn_orient_matrix_UB_31      0.0559363000
_diffrn_orient_matrix_UB_32      -0.0472141000
_diffrn_orient_matrix_UB_33      0.0093484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                13796
_reflns_number_total             16007
_reflns_odcompleteness_completeness 99.15
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.646
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.486
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         16007
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      1.508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3176
_refine_ls_wR_factor_ref         0.3320
_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
 F2-F4
 2.2 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F4 \\sim F4-F1
 with sigma of 0.01
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.01
 N101-C101 \\sim N101-C102 \\sim N101-C103
 with sigma of 0.02
 C101-C102 \\sim C102-C103 \\sim C103-C101
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C101) \\sim Ueq, Uanis(N101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(O101) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F7) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Ternary CH refined with riding coordinates:
 C54(H54), C56(H56), C18(H18), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C57(H57A,H57B), C58(H58A,H58B), C53(H53A,H53B), C55(H55A,
 H55B), C17(H17A,H17B), C52(H52A,H52B), C15(H15A,H15B), C22(H22A,H22B),
 C21(H21A,H21B), C16(H16A,H16B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C37(H37), C1(H1), C68(H68), C41(H41), C62(H62), C32(H32), C38(H38),
 C36(H36), C2(H2), C65(H65), C70(H70), C29(H29), C48(H48), C34(H34), C28(H28),
 C39(H39), C35(H35), C46(H46), C45(H45), C71(H71), C72(H72), C5(H5), C64(H64),
 C3(H3), C49(H49), C26(H26), C25(H25), C10(H10), C12(H12), C13(H13), C9(H9),
 C103(H103)
4.d Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.84395(2) 0.58269(2) 0.20381(2) 0.03820(18) Uani 1 1 d . . . . .
F8 F -0.0815(3) 0.35802(15) 0.9226(2) 0.0714(10) Uani 1 1 d . . . . .
N3 N 0.7731(3) 0.54801(14) 0.1149(2) 0.0422(8) Uani 1 1 d . . . . .
F5 F 0.0264(3) 0.38404(16) 0.8824(3) 0.0848(13) Uani 1 1 d . . . . .
N4 N 0.0826(3) 0.38463(14) 0.7057(2) 0.0425(8) Uani 1 1 d . . . . .
N2 N 0.9095(3) 0.51812(14) 0.2322(2) 0.0439(9) Uani 1 1 d . . . . .
N1 N 0.2232(3) 0.35308(14) 0.8264(2) 0.0430(9) Uani 1 1 d . . . . .
F1 F 0.7189(3) 0.5508(2) 0.2877(3) 0.0941(14) Uani 1 1 d D U . . .
C61 C 0.0866(3) 0.29877(17) 0.2915(3) 0.0447(10) Uani 1 1 d . . . . .
H61 H 0.054135 0.275320 0.259898 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7948(3) 0.54908(17) 0.0538(3) 0.0435(10) Uani 1 1 d . . . . .
H37 H 0.842194 0.567002 0.052472 0.052 Uiso 1 1 calc R . . . .
C1 C 0.2000(3) 0.31834(18) 0.8670(3) 0.0434(10) Uani 1 1 d . . . . .
H1 H 0.150910 0.323417 0.878938 0.052 Uiso 1 1 calc R . . . .
C60 C 0.1501(3) 0.32420(17) 0.2734(3) 0.0427(10) Uani 1 1 d . . . . .
C68 C 0.1060(3) 0.38323(17) 0.6468(3) 0.0431(10) Uani 1 1 d . . . . .
H68 H 0.157686 0.396747 0.647626 0.052 Uiso 1 1 calc R . . . .
C47 C 0.3275(3) 0.3620(2) 0.1103(3) 0.0479(11) Uani 1 1 d . . . . .
C41 C 0.7049(3) 0.52243(17) 0.1164(3) 0.0445(10) Uani 1 1 d . . . . .
H41 H 0.690155 0.522096 0.158183 0.053 Uiso 1 1 calc R . . . .
C62 C 0.0703(4) 0.30747(19) 0.3555(3) 0.0498(12) Uani 1 1 d . . . . .
H62 H 0.026925 0.290423 0.366050 0.060 Uiso 1 1 calc R . . . .
C40 C 0.6551(3) 0.49629(17) 0.0578(3) 0.0468(11) Uani 1 1 d . . . . .
C69 C 0.0546(3) 0.36189(18) 0.5839(3) 0.0456(11) Uani 1 1 d . . . . .
C54 C 0.1800(4) 0.24920(18) 0.1143(3) 0.0491(11) Uani 1 1 d . . . . .
H54 H 0.185709 0.213019 0.107102 0.059 Uiso 1 1 calc R . . . .
C51 C 0.2585(3) 0.27638(18) 0.1091(3) 0.0472(11) Uani 1 1 d . . . . .
H51A H 0.265605 0.269969 0.062887 0.057 Uiso 1 1 calc R . . . .
H51B H 0.307575 0.263467 0.145099 0.057 Uiso 1 1 calc R . . . .
C57 C 0.1703(4) 0.25781(17) 0.1882(3) 0.0467(11) Uani 1 1 d . . . . .
H57A H 0.218885 0.244524 0.224283 0.056 Uiso 1 1 calc R . . . .
H57B H 0.120762 0.240314 0.191801 0.056 Uiso 1 1 calc R . . . .
C59 C 0.1618(3) 0.31519(16) 0.2002(3) 0.0411(10) Uani 1 1 d . . . . .
C32 C 0.8824(3) 0.48311(18) 0.2685(3) 0.0466(11) Uani 1 1 d . . . . .
H32 H 0.834369 0.489626 0.281409 0.056 Uiso 1 1 calc R . . . .
C58 C 0.0840(3) 0.33509(17) 0.1425(3) 0.0435(10) Uani 1 1 d . . . . .
H58A H 0.077642 0.370859 0.149434 0.052 Uiso 1 1 calc R . . . .
H58B H 0.034138 0.318063 0.146131 0.052 Uiso 1 1 calc R . . . .
C42 C 0.5849(3) 0.4684(2) 0.0653(3) 0.0537(12) Uani 1 1 d . . . . .
C38 C 0.7475(4) 0.5239(2) -0.0063(3) 0.0522(12) Uani 1 1 d . . . . .
H38 H 0.763446 0.524896 -0.047487 0.063 Uiso 1 1 calc R . . . .
C53 C 0.2397(3) 0.34247(18) 0.1932(3) 0.0435(10) Uani 1 1 d . . . . .
H53A H 0.289081 0.330450 0.229789 0.052 Uiso 1 1 calc R . . . .
H53B H 0.234335 0.378298 0.200503 0.052 Uiso 1 1 calc R . . . .
C55 C 0.1022(4) 0.2689(2) 0.0577(3) 0.0518(12) Uani 1 1 d . . . . .
H55A H 0.052614 0.251578 0.061381 0.062 Uiso 1 1 calc R . . . .
H55B H 0.107280 0.262479 0.010819 0.062 Uiso 1 1 calc R . . . .
C36 C 0.9788(4) 0.50904(19) 0.2121(3) 0.0507(12) Uani 1 1 d . . . . .
H36 H 0.997390 0.533425 0.186631 0.061 Uiso 1 1 calc R . . . .
C2 C 0.2464(4) 0.2762(2) 0.8908(3) 0.0530(12) Uani 1 1 d . . . . .
H2 H 0.228607 0.252863 0.918285 0.064 Uiso 1 1 calc R . . . .
C63 C 0.1200(4) 0.34231(19) 0.4040(3) 0.0486(11) Uani 1 1 d . . . . .
C56 C 0.0934(3) 0.3259(2) 0.0680(3) 0.0490(11) Uani 1 1 d . . . . .
H56 H 0.043712 0.338725 0.031478 0.059 Uiso 1 1 calc R . . . .
C65 C 0.1994(4) 0.3577(2) 0.3231(3) 0.0532(12) Uani 1 1 d . . . . .
H65 H 0.243241 0.374465 0.312768 0.064 Uiso 1 1 calc R . . . .
C44 C 0.4619(4) 0.41562(19) 0.0867(3) 0.0507(12) Uani 1 1 d . . . . .
C70 C -0.0224(4) 0.3424(2) 0.5834(3) 0.0548(12) Uani 1 1 d . . . . .
H70 H -0.057269 0.326852 0.542946 0.066 Uiso 1 1 calc R . . . .
C29 C 0.8383(3) 0.25209(18) 0.4479(3) 0.0515(13) Uani 1 1 d . . . . .
H29 H 0.854918 0.218650 0.448026 0.062 Uiso 1 1 calc R . . . .
C50 C 0.2512(3) 0.33368(18) 0.1194(3) 0.0429(10) Uani 1 1 d . . . . .
C48 C 0.3723(4) 0.3970(2) 0.1588(3) 0.0579(14) Uani 1 1 d . . . . .
H48 H 0.357885 0.402739 0.200053 0.069 Uiso 1 1 calc R . . . .
C34 C 0.9949(4) 0.4280(2) 0.2671(3) 0.0568(13) Uani 1 1 d . . . . .
H34 H 1.023678 0.397731 0.279075 0.068 Uiso 1 1 calc R . . . .
C28 C 0.8611(4) 0.2861(2) 0.4045(3) 0.0508(11) Uani 1 1 d . . . . .
H28 H 0.893168 0.275478 0.376028 0.061 Uiso 1 1 calc R . . . .
C17 C 0.7155(3) 0.24909(19) 0.5847(3) 0.0490(11) Uani 1 1 d . . . . .
H17A H 0.662233 0.259806 0.551986 0.059 Uiso 1 1 calc R . . . .
H17B H 0.742479 0.278297 0.611647 0.059 Uiso 1 1 calc R . . . .
C39 C 0.6769(4) 0.49746(19) -0.0057(3) 0.0491(11) Uani 1 1 d . . . . .
H39 H 0.644446 0.480763 -0.046103 0.059 Uiso 1 1 calc R . . . .
C33 C 0.9228(4) 0.43764(18) 0.2876(3) 0.0488(11) Uani 1 1 d . . . . .
C27 C 0.8362(4) 0.33651(19) 0.4031(3) 0.0519(12) Uani 1 1 d . . . . .
C23 C 0.7718(4) 0.22758(18) 0.5425(3) 0.0514(12) Uani 1 1 d . . . . .
C43 C 0.5293(4) 0.4437(2) 0.0737(3) 0.0554(13) Uani 1 1 d . . . . .
C24 C 0.7908(3) 0.26658(18) 0.4919(3) 0.0451(10) Uani 1 1 d . . . . .
C35 C 1.0224(4) 0.4641(2) 0.2289(3) 0.0589(14) Uani 1 1 d . . . . .
H35 H 1.069712 0.458211 0.214553 0.071 Uiso 1 1 calc R . . . .
C52 C 0.1711(3) 0.35298(19) 0.0626(3) 0.0452(10) Uani 1 1 d . . . . .
H52A H 0.165075 0.388858 0.068978 0.054 Uiso 1 1 calc R . . . .
H52B H 0.176655 0.347715 0.015671 0.054 Uiso 1 1 calc R . . . .
C46 C 0.3532(4) 0.3533(2) 0.0506(3) 0.0584(14) Uani 1 1 d . . . . .
H46 H 0.325073 0.329107 0.017973 0.070 Uiso 1 1 calc R . . . .
C45 C 0.4188(4) 0.3793(2) 0.0381(4) 0.0617(15) Uani 1 1 d . . . . .
H45 H 0.434250 0.372612 -0.002393 0.074 Uiso 1 1 calc R . . . .
C30 C 0.8649(4) 0.37239(19) 0.3609(3) 0.0535(12) Uani 1 1 d . . . . .
C71 C -0.0464(4) 0.3467(2) 0.6446(3) 0.0618(15) Uani 1 1 d . . . . .
H71 H -0.099410 0.335914 0.644446 0.074 Uiso 1 1 calc R . . . .
C66 C 0.0994(4) 0.3520(2) 0.4686(3) 0.0517(12) Uani 1 1 d . . . . .
C67 C 0.0819(4) 0.35868(18) 0.5225(3) 0.0496(11) Uani 1 1 d . . . . .
C72 C 0.0073(4) 0.3665(2) 0.7047(3) 0.0544(13) Uani 1 1 d . . . . .
H72 H -0.008368 0.367505 0.745981 0.065 Uiso 1 1 calc R . . . .
C5 C 0.2943(4) 0.3455(2) 0.8084(3) 0.0523(12) Uani 1 1 d . . . . .
H5 H 0.310543 0.369252 0.780572 0.063 Uiso 1 1 calc R . . . .
C64 C 0.1848(4) 0.3669(2) 0.3876(3) 0.0576(13) Uani 1 1 d . . . . .
H64 H 0.218671 0.389455 0.419834 0.069 Uiso 1 1 calc R . . . .
C3 C 0.3197(4) 0.2682(2) 0.8743(3) 0.0586(13) Uani 1 1 d . . . . .
H3 H 0.353110 0.240219 0.891764 0.070 Uiso 1 1 calc R . . . .
C49 C 0.4383(4) 0.4239(3) 0.1473(3) 0.0623(16) Uani 1 1 d . . . . .
H49 H 0.466846 0.447711 0.180416 0.075 Uiso 1 1 calc R . . . .
C31 C 0.8916(4) 0.4013(2) 0.3272(3) 0.0571(13) Uani 1 1 d . . . . .
C26 C 0.7871(4) 0.35137(19) 0.4440(3) 0.0552(13) Uani 1 1 d . . . . .
H26 H 0.769594 0.384705 0.442608 0.066 Uiso 1 1 calc R . . . .
C14 C 0.6996(4) 0.2091(2) 0.6361(3) 0.0556(13) Uani 1 1 d . . . . .
C15 C 0.7839(4) 0.1931(3) 0.6881(4) 0.0632(15) Uani 1 1 d . . . . .
H15A H 0.774703 0.168390 0.721149 0.076 Uiso 1 1 calc R . . . .
H15B H 0.811682 0.222043 0.715094 0.076 Uiso 1 1 calc R . . . .
C4 C 0.3427(4) 0.3032(2) 0.8303(3) 0.0578(13) Uani 1 1 d . . . . .
C25 C 0.7631(4) 0.3166(2) 0.4882(3) 0.0526(12) Uani 1 1 d . . . . .
H25 H 0.728773 0.326905 0.514936 0.063 Uiso 1 1 calc R . . . .
C22 C 0.7289(5) 0.1811(2) 0.5014(4) 0.0627(15) Uani 1 1 d . . . . .
H22A H 0.763705 0.167249 0.474572 0.075 Uiso 1 1 calc R . . . .
H22B H 0.675399 0.190765 0.467963 0.075 Uiso 1 1 calc R . . . .
C21 C 0.8553(4) 0.2101(2) 0.5954(4) 0.0575(13) Uani 1 1 d . . . . .
H21A H 0.884352 0.238770 0.622238 0.069 Uiso 1 1 calc R . . . .
H21B H 0.890801 0.195810 0.569523 0.069 Uiso 1 1 calc R . . . .
C11 C 0.6416(4) 0.2314(3) 0.6759(4) 0.0611(14) Uani 1 1 d . . . . .
C18 C 0.7144(5) 0.1407(2) 0.5525(4) 0.0716(19) Uani 1 1 d . . . . .
H18 H 0.687009 0.111337 0.525097 0.086 Uiso 1 1 calc R . . . .
C16 C 0.6586(5) 0.1621(3) 0.5924(4) 0.0671(16) Uani 1 1 d . . . . .
H16A H 0.648488 0.136739 0.624162 0.081 Uiso 1 1 calc R . . . .
H16B H 0.604879 0.171489 0.559070 0.081 Uiso 1 1 calc R . . . .
F7 F -0.0148(6) 0.3071(2) 0.8671(6) 0.167(4) Uani 1 1 d . U . . .
C20 C 0.8398(4) 0.1703(2) 0.6470(4) 0.0678(17) Uani 1 1 d . . . . .
H20 H 0.893726 0.160096 0.680526 0.081 Uiso 1 1 calc R . . . .
C6 C 0.4134(5) 0.2935(3) 0.8038(4) 0.0732(19) Uani 1 1 d . . . . .
C19 C 0.7984(6) 0.1251(2) 0.6034(5) 0.081(2) Uani 1 1 d . . . . .
H19A H 0.834184 0.112057 0.576903 0.097 Uiso 1 1 calc R . . . .
H19B H 0.790257 0.098699 0.634582 0.097 Uiso 1 1 calc R . . . .
C8 C 0.5296(5) 0.2679(3) 0.7452(4) 0.077(2) Uani 1 1 d . . . . .
C7 C 0.4698(5) 0.2840(3) 0.7803(4) 0.078(2) Uani 1 1 d . . . . .
F6 F -0.0972(4) 0.3673(5) 0.8083(3) 0.186(4) Uani 1 1 d . U . . .
C10 C 0.6667(5) 0.2431(5) 0.7476(5) 0.112(4) Uani 1 1 d . . . . .
H10 H 0.722452 0.237333 0.773822 0.134 Uiso 1 1 calc R . . . .
B2 B -0.0427(5) 0.3529(3) 0.8720(4) 0.0642(17) Uani 1 1 d . . . . .
F2 F 0.6854(7) 0.4736(3) 0.2652(5) 0.173(3) Uani 1 1 d D U . . .
C12 C 0.5612(5) 0.2442(5) 0.6383(5) 0.098(3) Uani 1 1 d . . . . .
H12 H 0.542878 0.239793 0.589262 0.118 Uiso 1 1 calc R . . . .
C13 C 0.5054(5) 0.2638(4) 0.6728(5) 0.092(2) Uani 1 1 d . . . . .
H13 H 0.451851 0.274053 0.646060 0.110 Uiso 1 1 calc R . . . .
C9 C 0.6143(6) 0.2627(6) 0.7817(6) 0.120(4) Uani 1 1 d . . . . .
H9 H 0.635077 0.272364 0.829110 0.145 Uiso 1 1 calc R . . . .
O101 O 0.3804(8) 0.1946(5) 0.9968(6) 0.168(4) Uani 1 1 d . U . . .
C101 C 0.3344(8) 0.1401(5) 1.0959(8) 0.127(4) Uani 1 1 d D U . . .
H10A H 0.334085 0.164648 1.131542 0.191 Uiso 1 1 calc GR . . . .
H10B H 0.321951 0.107478 1.111114 0.191 Uiso 1 1 calc GR . . . .
H10C H 0.292820 0.148839 1.052067 0.191 Uiso 1 1 calc GR . . . .
N101 N 0.4154(9) 0.1391(6) 1.0857(9) 0.186(6) Uani 1 1 d D U . . .
C103 C 0.4315(13) 0.1634(9) 1.0261(12) 0.207(9) Uani 1 1 d D U . . .
H103 H 0.477847 0.155594 1.011278 0.249 Uiso 1 1 calc R . . . .
C102 C 0.4840(13) 0.1105(10) 1.1340(12) 0.241(11) Uani 1 1 d D U . . .
H10D H 0.498693 0.125233 1.180501 0.361 Uiso 1 1 calc GR . . . .
H10E H 0.531958 0.111092 1.116822 0.361 Uiso 1 1 calc GR . . . .
H10F H 0.466424 0.076255 1.136284 0.361 Uiso 1 1 calc GR . . . .
B1 B 0.6713(7) 0.5145(3) 0.2979(5) 0.125(5) Uani 1 1 d D U . . .
F4 F 0.6821(11) 0.5087(6) 0.3655(5) 0.297(8) Uani 1 1 d D U . . .
F3 F 0.5925(11) 0.5272(8) 0.2669(9) 0.358(11) Uani 1 1 d D 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
Pd01 N3 2.017(4) . ?
Pd01 N4 2.030(4) 3_666 ?
Pd01 N2 2.019(4) . ?
Pd01 N1 2.028(4) 3_666 ?
F8 B2 1.353(8) . ?
N3 C37 1.364(6) . ?
N3 C41 1.335(6) . ?
F5 B2 1.383(8) . ?
N4 C68 1.336(6) . ?
N4 C72 1.342(7) . ?
N2 C32 1.333(6) . ?
N2 C36 1.355(7) . ?
N1 C1 1.353(6) . ?
N1 C5 1.355(7) . ?
F1 B1 1.304(7) . ?
C61 C60 1.393(7) . ?
C61 C62 1.390(7) . ?
C37 C38 1.382(8) . ?
C1 C2 1.360(8) . ?
C60 C59 1.536(6) . ?
C60 C65 1.394(8) . ?
C68 C69 1.397(7) . ?
C47 C50 1.537(6) . ?
C47 C48 1.380(8) . ?
C47 C46 1.390(7) . ?
C41 C40 1.388(8) . ?
C62 C63 1.407(8) . ?
C40 C42 1.432(7) . ?
C40 C39 1.408(7) . ?
C69 C70 1.382(8) . ?
C69 C67 1.423(7) . ?
C54 C51 1.529(7) . ?
C54 C57 1.533(7) . ?
C54 C55 1.526(9) . ?
C51 C50 1.545(7) . ?
C57 C59 1.555(6) . ?
C59 C58 1.538(7) . ?
C59 C53 1.532(6) . ?
C32 C33 1.378(7) . ?
C58 C56 1.546(7) . ?
C42 C43 1.190(8) . ?
C38 C39 1.376(7) . ?
C53 C50 1.546(6) . ?
C55 C56 1.541(8) . ?
C36 C35 1.385(8) . ?
C2 C3 1.377(9) . ?
C63 C66 1.441(7) . ?
C63 C64 1.385(8) . ?
C56 C52 1.514(6) . ?
C65 C64 1.391(7) . ?
C44 C43 1.437(8) . ?
C44 C45 1.395(9) . ?
C44 C49 1.387(9) . ?
C70 C71 1.391(8) . ?
C29 C28 1.376(7) . ?
C29 C24 1.396(7) . ?
C50 C52 1.548(8) . ?
C48 C49 1.390(8) . ?
C34 C33 1.405(8) . ?
C34 C35 1.381(8) . ?
C28 C27 1.401(7) . ?
C17 C23 1.544(7) . ?
C17 C14 1.546(8) . ?
C33 C31 1.437(7) . ?
C27 C30 1.440(7) . ?
C27 C26 1.373(8) . ?
C23 C24 1.539(7) . ?
C23 C22 1.530(8) . ?
C23 C21 1.538(9) . ?
C24 C25 1.402(7) . ?
C46 C45 1.379(8) . ?
C30 C31 1.188(8) . ?
C71 C72 1.357(9) . ?
C66 C67 1.200(7) . ?
C5 C4 1.374(8) . ?
C3 C4 1.403(9) . ?
C26 C25 1.410(8) . ?
C14 C15 1.529(9) . ?
C14 C11 1.541(7) . ?
C14 C16 1.551(9) . ?
C15 C20 1.536(8) . ?
C4 C6 1.453(8) . ?
C22 C18 1.542(8) . ?
C21 C20 1.542(8) . ?
C11 C10 1.385(11) . ?
C11 C12 1.366(11) . ?
C18 C16 1.504(9) . ?
C18 C19 1.514(13) . ?
F7 B2 1.316(10) . ?
C20 C19 1.516(12) . ?
C6 C7 1.197(9) . ?
C8 C7 1.444(9) . ?
C8 C13 1.368(12) . ?
C8 C9 1.386(12) . ?
F6 B2 1.366(11) . ?
C10 C9 1.360(12) . ?
F2 B1 1.321(7) . ?
C12 C13 1.411(12) . ?
O101 C103 1.20(2) . ?
C101 N101 1.428(14) . ?
N101 C103 1.438(16) . ?
N101 C102 1.462(15) . ?
B1 F4 1.301(7) . ?
B1 F3 1.316(8) . ?

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 Pd01 N4 178.06(16) . 3_666 ?
N3 Pd01 N2 88.83(17) . . ?
N3 Pd01 N1 90.12(16) . 3_666 ?
N2 Pd01 N4 89.23(17) . 3_666 ?
N2 Pd01 N1 178.94(17) . 3_666 ?
N1 Pd01 N4 91.82(17) 3_666 3_666 ?
C37 N3 Pd01 121.2(3) . . ?
C41 N3 Pd01 119.5(3) . . ?
C41 N3 C37 119.3(4) . . ?
C68 N4 Pd01 121.4(4) . 3_666 ?
C68 N4 C72 119.9(4) . . ?
C72 N4 Pd01 118.6(3) . 3_666 ?
C32 N2 Pd01 119.9(4) . . ?
C32 N2 C36 119.5(4) . . ?
C36 N2 Pd01 120.6(3) . . ?
C1 N1 Pd01 121.0(3) . 3_666 ?
C1 N1 C5 119.0(4) . . ?
C5 N1 Pd01 119.9(3) . 3_666 ?
C62 C61 C60 121.8(5) . . ?
N3 C37 C38 120.9(4) . . ?
N1 C1 C2 122.0(5) . . ?
C61 C60 C59 119.4(4) . . ?
C61 C60 C65 117.5(5) . . ?
C65 C60 C59 123.0(4) . . ?
N4 C68 C69 121.4(5) . . ?
C48 C47 C50 122.8(4) . . ?
C48 C47 C46 117.3(5) . . ?
C46 C47 C50 119.9(4) . . ?
N3 C41 C40 122.3(5) . . ?
C61 C62 C63 119.4(5) . . ?
C41 C40 C42 118.3(5) . . ?
C41 C40 C39 118.7(4) . . ?
C39 C40 C42 123.0(5) . . ?
C68 C69 C67 120.8(5) . . ?
C70 C69 C68 118.5(4) . . ?
C70 C69 C67 120.6(5) . . ?
C51 C54 C57 109.6(4) . . ?
C55 C54 C51 110.2(4) . . ?
C55 C54 C57 109.5(4) . . ?
C54 C51 C50 110.6(4) . . ?
C54 C57 C59 109.4(4) . . ?
C60 C59 C57 109.9(4) . . ?
C60 C59 C58 108.9(4) . . ?
C58 C59 C57 108.6(4) . . ?
C53 C59 C60 111.4(4) . . ?
C53 C59 C57 109.3(4) . . ?
C53 C59 C58 108.7(4) . . ?
N2 C32 C33 122.7(5) . . ?
C59 C58 C56 110.1(4) . . ?
C43 C42 C40 176.8(7) . . ?
C39 C38 C37 120.5(5) . . ?
C59 C53 C50 111.5(4) . . ?
C54 C55 C56 109.5(4) . . ?
N2 C36 C35 121.2(5) . . ?
C1 C2 C3 119.9(5) . . ?
C62 C63 C66 118.1(5) . . ?
C64 C63 C62 119.4(5) . . ?
C64 C63 C66 122.4(5) . . ?
C55 C56 C58 108.7(4) . . ?
C52 C56 C58 109.2(4) . . ?
C52 C56 C55 109.8(4) . . ?
C64 C65 C60 121.7(5) . . ?
C45 C44 C43 120.3(6) . . ?
C49 C44 C43 121.0(5) . . ?
C49 C44 C45 118.7(5) . . ?
C69 C70 C71 118.5(5) . . ?
C28 C29 C24 121.7(5) . . ?
C47 C50 C51 111.3(4) . . ?
C47 C50 C53 112.5(4) . . ?
C47 C50 C52 108.6(4) . . ?
C51 C50 C53 108.1(4) . . ?
C51 C50 C52 108.4(4) . . ?
C53 C50 C52 107.8(4) . . ?
C47 C48 C49 121.5(5) . . ?
C35 C34 C33 119.2(5) . . ?
C29 C28 C27 120.1(5) . . ?
C23 C17 C14 110.7(4) . . ?
C38 C39 C40 118.3(5) . . ?
C32 C33 C34 118.1(5) . . ?
C32 C33 C31 120.6(5) . . ?
C34 C33 C31 121.3(5) . . ?
C28 C27 C30 119.6(5) . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 C30 121.0(5) . . ?
C24 C23 C17 112.5(4) . . ?
C22 C23 C17 108.7(5) . . ?
C22 C23 C24 110.7(5) . . ?
C22 C23 C21 107.4(5) . . ?
C21 C23 C17 108.7(5) . . ?
C21 C23 C24 108.7(4) . . ?
C42 C43 C44 177.2(7) . . ?
C29 C24 C23 119.2(4) . . ?
C29 C24 C25 118.1(5) . . ?
C25 C24 C23 122.7(4) . . ?
C34 C35 C36 119.3(5) . . ?
C56 C52 C50 111.3(4) . . ?
C45 C46 C47 122.4(5) . . ?
C46 C45 C44 119.6(5) . . ?
C31 C30 C27 177.6(7) . . ?
C72 C71 C70 120.2(5) . . ?
C67 C66 C63 178.1(6) . . ?
C66 C67 C69 173.5(6) . . ?
N4 C72 C71 121.3(5) . . ?
N1 C5 C4 121.2(5) . . ?
C63 C64 C65 120.0(5) . . ?
C2 C3 C4 118.4(5) . . ?
C44 C49 C48 120.5(5) . . ?
C30 C31 C33 178.0(6) . . ?
C27 C26 C25 120.7(5) . . ?
C17 C14 C16 108.8(5) . . ?
C15 C14 C17 109.0(5) . . ?
C15 C14 C11 111.0(5) . . ?
C15 C14 C16 108.1(5) . . ?
C11 C14 C17 109.3(5) . . ?
C11 C14 C16 110.7(5) . . ?
C14 C15 C20 109.7(6) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 C6 119.7(6) . . ?
C3 C4 C6 120.8(6) . . ?
C24 C25 C26 120.0(5) . . ?
C23 C22 C18 110.7(6) . . ?
C23 C21 C20 110.9(5) . . ?
C10 C11 C14 124.5(6) . . ?
C12 C11 C14 119.0(7) . . ?
C12 C11 C10 116.3(7) . . ?
C16 C18 C22 109.1(5) . . ?
C16 C18 C19 110.7(6) . . ?
C19 C18 C22 109.1(6) . . ?
C18 C16 C14 110.8(5) . . ?
C15 C20 C21 109.3(5) . . ?
C19 C20 C15 111.5(6) . . ?
C19 C20 C21 107.8(6) . . ?
C7 C6 C4 177.5(10) . . ?
C18 C19 C20 109.3(5) . . ?
C13 C8 C7 119.9(7) . . ?
C13 C8 C9 117.8(7) . . ?
C9 C8 C7 121.7(8) . . ?
C6 C7 C8 171.9(10) . . ?
C9 C10 C11 123.5(8) . . ?
F8 B2 F5 113.3(6) . . ?
F8 B2 F6 108.5(7) . . ?
F7 B2 F8 114.0(6) . . ?
F7 B2 F5 105.4(7) . . ?
F7 B2 F6 110.0(9) . . ?
F6 B2 F5 105.2(7) . . ?
C11 C12 C13 121.0(8) . . ?
C8 C13 C12 120.4(8) . . ?
C10 C9 C8 119.3(9) . . ?
C101 N101 C103 122.0(10) . . ?
C101 N101 C102 120.3(10) . . ?
C103 N101 C102 117.6(11) . . ?
O101 C103 N101 114.8(16) . . ?
F1 B1 F2 108.9(6) . . ?
F1 B1 F3 108.1(15) . . ?
F4 B1 F1 110.2(7) . . ?
F4 B1 F2 114.5(9) . . ?
F4 B1 F3 108.3(7) . . ?
F3 B1 F2 106.5(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.537 0.000 0.000 1037.5 237.2 ?
2 -0.566 0.500 0.500 1037.5 237.2 ?

_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 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.780
