# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1571783'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
_cell_length_a                   18.3978(4)
_cell_length_b                   23.2250(5)
_cell_length_c                   26.4301(7)
_cell_angle_alpha                111.241(2)
_cell_angle_beta                 99.224(2)
_cell_angle_gamma                106.691(2)
_cell_volume                     9630.5(3)
_cell_measurement_reflns_used    12269
_cell_measurement_theta_min      1.9140
_cell_measurement_theta_max      24.7600
_cell_oxdiff_length_a            18.3978(4)
_cell_oxdiff_length_b            23.2250(5)
_cell_oxdiff_length_c            26.4301(7)
_cell_oxdiff_angle_alpha         111.241(2)
_cell_oxdiff_angle_beta          99.224(2)
_cell_oxdiff_angle_gamma         106.691(2)
_cell_oxdiff_volume              9630.5(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C169 H240 F25 N24 O29 P4 Pd2'
_chemical_formula_moiety         
'C136 H168 N24 O16 Pd2, C3 H6 F, 10(C3 H6 O), 4(F6 P), 3(H2 O)'
_chemical_compound_source        ?
_chemical_formula_weight         3883.54


_cell_measurement_temperature    175

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.320
_exptl_absorpt_correction_T_min  0.87548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.922
_oxdiff_exptl_absorpt_empirical_full_max 1.087
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4062
_exptl_absorpt_coefficient_mu    0.315
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0143

_diffrn_measurement_device       Area
_diffrn_radiation_wavelength     0.71073
#montpellier_reflns_maxres is minimum d (highest resolution)
#where <I/sigI> <= 2.0
#(Z. Dauter, Acta Cryst. D55, 1703-1717, 1999)
_montpellier_reflns_maxres       0.84
_montpellier_reflns_completeness_maxres 75.17
_montpellier_reflns_redundancy_maxres 2.39

#montpellier_diffrn_reflns_class_completeness_shell is completeness in shell
#montpellier_diffrn_class_reflns_cumul_completeness is cumulative
#completeness to resolution of shell
#Note: completeness percentage takes into account the fact whether
#group is centrosymmetric or not
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_I/uI
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 2.00 3.0 29.48 0.038 99.6 99.61
1 2.00 1.59 3.3 20.46 0.050 100.0 99.80
2 1.59 1.39 3.5 15.67 0.056 100.0 99.87
3 1.39 1.26 3.0 13.39 0.056 100.0 99.90
4 1.26 1.17 2.6 10.80 0.064 100.0 99.92
5 1.17 1.10 2.3 8.78 0.072 100.0 99.93
6 1.10 1.04 1.9 6.98 0.085 100.0 99.94
7 1.04 1.00 1.6 5.71 0.088 100.0 99.95
8 1.00 0.95 1.4 4.61 0.093 69.0 95.21
9 0.95 0.84 1.2 3.43 0.112 26.0 75.17
#End reflection statistics
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_diffrn_orient_matrix_UB_11      -0.0102456000
_diffrn_orient_matrix_UB_12      -0.0249016000
_diffrn_orient_matrix_UB_13      -0.0281091000
_diffrn_orient_matrix_UB_21      0.0399731000
_diffrn_orient_matrix_UB_22      0.0022674000
_diffrn_orient_matrix_UB_23      0.0043367000
_diffrn_orient_matrix_UB_31      -0.0085352000
_diffrn_orient_matrix_UB_32      -0.0249882000
_diffrn_orient_matrix_UB_33      0.0099881000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  73.00   1.00  185.00    --    6.16  57.00 -60.00   44
  2  ω      3.00  71.00   1.00  185.00    --    6.16  38.00 -90.00   68
  3  ω    -16.00  34.00   1.00  185.00    --   -5.46-100.00 -30.00   50
  4  ω      1.00  32.00   1.00  185.00    --   -5.46-100.00 -90.00   31
  5  ω    -19.00  45.00   1.00  185.00    --    6.16-100.00  90.00   64
  6  ω    -66.00  18.00   1.00  185.00    --    6.16 -19.00 120.00   84
;
_diffrn_measurement_method       'ω scans'

_diffrn_ambient_temperature      175
_diffrn_reflns_number            60277
_reflns_number_total             25242
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_unetI/netI     0.0678
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 25242 
# Theoretical number of reflections is about 67115 


_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         24.905
_diffrn_measured_fraction_theta_max 0.752

_diffrn_reflns_theta_full        20.820
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -21
_reflns_limit_h_max              21
_reflns_limit_k_min              -26
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.29
_oxford_diffrn_Wilson_scale      10.25

_atom_sites_solution_primary     iterative #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.98
_refine_diff_density_max         1.14


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         18665
_refine_ls_number_restraints     65
_refine_ls_number_parameters     2347
_oxford_refine_ls_R_factor_ref   0.0613
_refine_ls_wR_factor_ref         0.0693
_refine_ls_goodness_of_fit_ref   1.1334
_refine_ls_shift/su_max          0.0025015
_refine_ls_shift/su_mean         0.0000481


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        25240
_refine_ls_R_factor_all          0.0874
_refine_ls_wR_factor_all         0.0830

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                18665
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_gt          0.0693

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 14.8 12.9 13.4 4.58 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pd1 Pd 0.539936(19) 0.891233(15) 0.216642(14) 0.0187 1.0000 Uani . . . . . .
N2 N 0.5683(2) 0.81219(17) 0.21364(16) 0.0231 1.0000 Uani . . . . . .
C3 C 0.5829(3) 0.7994(2) 0.25990(19) 0.0231 1.0000 Uani . . . . . .
C4 C 0.6137(3) 0.7515(2) 0.25906(18) 0.0215 1.0000 Uani D . . . . .
N5 N 0.6345(3) 0.7379(2) 0.30558(16) 0.0313 1.0000 Uani D . . . . .
C6 C 0.6132(3) 0.7565(2) 0.35443(19) 0.0249 1.0000 Uani D . . . . .
O7 O 0.56270(19) 0.78214(16) 0.36050(14) 0.0320 1.0000 Uani . . . . . .
N8 N 0.6519(2) 0.7452(2) 0.39542(16) 0.0296 1.0000 Uani D . . . . .
C9 C 0.6325(3) 0.7512(2) 0.4459(2) 0.0265 1.0000 Uani D . . . . .
C10 C 0.5997(3) 0.6945(2) 0.4523(2) 0.0311 1.0000 Uani . . . . . .
C11 C 0.5829(3) 0.6978(2) 0.5032(2) 0.0301 1.0000 Uani . . . . . .
C12 C 0.5984(3) 0.7579(2) 0.5469(2) 0.0296 1.0000 Uani . . . . . .
C13 C 0.6326(3) 0.8180(2) 0.54246(19) 0.0229 1.0000 Uani . . . . . .
C14 C 0.6493(3) 0.8149(2) 0.49100(19) 0.0243 1.0000 Uani . . . . . .
C15 C 0.6836(3) 0.8752(2) 0.4864(2) 0.0309 1.0000 Uani . . . . . .
C16 C 0.6982(3) 0.9350(2) 0.5294(2) 0.0360 1.0000 Uani . . . . . .
C17 C 0.6812(3) 0.9388(2) 0.5798(2) 0.0337 1.0000 Uani . . . . . .
C18 C 0.6485(3) 0.8819(2) 0.58671(19) 0.0258 1.0000 Uani D . . . . .
N19 N 0.6306(2) 0.88514(19) 0.63722(17) 0.0300 1.0000 Uani D . . . . .
C20 C 0.5947(3) 0.9259(2) 0.6656(2) 0.0300 1.0000 Uani D . . . . .
O21 O 0.5812(2) 0.96759(17) 0.65280(14) 0.0362 1.0000 Uani . . . . . .
N22 N 0.5749(2) 0.91309(19) 0.70938(17) 0.0297 1.0000 Uani D . . . . .
C23 C 0.5449(3) 0.9500(2) 0.74882(19) 0.0234 1.0000 Uani D . . . . .
C24 C 0.5461(3) 0.9386(2) 0.7978(2) 0.0267 1.0000 Uani . . . . . .
O25 O 0.5780(2) 0.89419(16) 0.80025(14) 0.0362 1.0000 Uani . . . . . .
C26 C 0.6011(3) 0.8911(3) 0.8541(2) 0.0364 1.0000 Uani . . . . . .
C27 C 0.6627(3) 0.8597(3) 0.8495(2) 0.0408 1.0000 Uani . . . . . .
C28 C 0.7362(4) 0.9010(3) 0.8427(3) 0.0622 1.0000 Uani . . . . . .
C29 C 0.7965(4) 0.8679(4) 0.8322(4) 0.0744 1.0000 Uani . . . . . .
C30 C 0.8659(6) 0.9046(5) 0.8204(6) 0.1246 1.0000 Uani . . . . . .
C31 C 0.9212(7) 0.8683(6) 0.8044(6) 0.1423 1.0000 Uani . . . . . .
H311 H 0.9623 0.8940 0.7941 0.2119 1.0000 Uiso R . . . . .
H313 H 0.9451 0.8614 0.8361 0.2120 1.0000 Uiso R . . . . .
H312 H 0.8915 0.8258 0.7727 0.2122 1.0000 Uiso R . . . . .
H302 H 0.8955 0.9463 0.8548 0.1491 1.0000 Uiso R . . . . .
H301 H 0.8469 0.9148 0.7894 0.1490 1.0000 Uiso R . . . . .
H292 H 0.8166 0.8630 0.8662 0.0900 1.0000 Uiso R . . . . .
H291 H 0.7697 0.8245 0.8004 0.0903 1.0000 Uiso R . . . . .
H281 H 0.7617 0.9418 0.8771 0.0752 1.0000 Uiso R . . . . .
H282 H 0.7215 0.9108 0.8109 0.0749 1.0000 Uiso R . . . . .
H272 H 0.6771 0.8547 0.8837 0.0491 1.0000 Uiso R . . . . .
H271 H 0.6400 0.8159 0.8175 0.0486 1.0000 Uiso R . . . . .
H262 H 0.6233 0.9351 0.8854 0.0432 1.0000 Uiso R . . . . .
H261 H 0.5561 0.8636 0.8600 0.0428 1.0000 Uiso R . . . . .
C32 C 0.5162(3) 0.9724(2) 0.8383(2) 0.0324 1.0000 Uani . . . . . .
C33 C 0.4869(3) 1.0182(2) 0.8301(2) 0.0291 1.0000 Uani . . . . . .
N34 N 0.4874(2) 1.03066(17) 0.78498(16) 0.0225 1.0000 Uani . . . . . .
C35 C 0.5144(3) 0.9965(2) 0.7443(2) 0.0249 1.0000 Uani . . . . . .
H351 H 0.5128 1.0045 0.7122 0.0300 1.0000 Uiso R . . . . .
H331 H 0.4666 1.0417 0.8573 0.0352 1.0000 Uiso R . . . . .
H321 H 0.5148 0.9646 0.8704 0.0389 1.0000 Uiso R . . . . .
H221 H 0.588(3) 0.8834(18) 0.7155(14) 0.0362 1.0000 Uiso D . . . . .
H191 H 0.634(3) 0.8547(17) 0.6476(14) 0.0361 1.0000 Uiso D . . . . .
H171 H 0.6920 0.9799 0.6088 0.0403 1.0000 Uiso R . . . . .
H161 H 0.7195 0.9740 0.5248 0.0429 1.0000 Uiso R . . . . .
H151 H 0.6959 0.8737 0.4533 0.0370 1.0000 Uiso R . . . . .
H121 H 0.5865 0.7597 0.5804 0.0359 1.0000 Uiso R . . . . .
H111 H 0.5609 0.6582 0.5065 0.0362 1.0000 Uiso R . . . . .
H101 H 0.5890 0.6532 0.4228 0.0379 1.0000 Uiso R . . . . .
H81 H 0.683(2) 0.724(2) 0.3867(11) 0.0362 1.0000 Uiso D . . . . .
H51 H 0.670(2) 0.720(2) 0.3048(12) 0.0370 1.0000 Uiso D . . . . .
C36 C 0.6302(3) 0.7161(2) 0.2099(2) 0.0312 1.0000 Uani . . . . . .
O37 O 0.6619(2) 0.67202(17) 0.21267(14) 0.0385 1.0000 Uani . . . . . .
C38 C 0.6855(4) 0.6364(3) 0.1645(2) 0.0502 1.0000 Uani . . . . . .
C39 C 0.7210(5) 0.5915(4) 0.1772(3) 0.0734 1.0000 Uani D . . . . .
H392 H 0.7732 0.6184 0.2050 0.0882 1.0000 Uiso R . . . . .
H391 H 0.6870 0.5677 0.1937 0.0881 1.0000 Uiso R . . . . .
H381 H 0.7263 0.6688 0.1580 0.0608 1.0000 Uiso R . . . . .
H382 H 0.6395 0.6109 0.1308 0.0611 1.0000 Uiso R . . . . .
C40 C 0.6144(3) 0.7290(2) 0.1626(2) 0.0339 1.0000 Uani . . . . . .
C41 C 0.5832(3) 0.7773(2) 0.1668(2) 0.0288 1.0000 Uani . . . . . .
H411 H 0.5708 0.7863 0.1355 0.0350 1.0000 Uiso R . . . . .
H401 H 0.6244 0.7061 0.1294 0.0401 1.0000 Uiso R . . . . .
H31 H 0.5708 0.8232 0.2922 0.0280 1.0000 Uiso R . . . . .
N42 N 0.6585(2) 0.94370(16) 0.23985(16) 0.0232 1.0000 Uani . . . . . .
C43 C 0.7021(3) 0.9811(2) 0.2952(2) 0.0266 1.0000 Uani . . . . . .
C44 C 0.7843(3) 1.0086(2) 0.3105(2) 0.0262 1.0000 Uani D . . . . .
N45 N 0.8336(2) 1.0475(2) 0.36595(16) 0.0324 1.0000 Uani D . . . . .
C46 C 0.8113(3) 1.0559(3) 0.4148(2) 0.0391 1.0000 Uani D . . . . .
O47 O 0.7442(2) 1.0310(2) 0.41474(16) 0.0606 1.0000 Uani . . . . . .
N48 N 0.8738(2) 1.0948(2) 0.46252(16) 0.0335 1.0000 Uani D . . . . .
C49 C 0.8688(3) 1.1015(2) 0.5175(2) 0.0305 1.0000 Uani D . . . . .
C50 C 0.8227(3) 1.1366(2) 0.5439(2) 0.0269 1.0000 Uani . . . . . .
C51 C 0.8234(3) 1.1458(2) 0.6001(2) 0.0265 1.0000 Uani . . . . . .
C52 C 0.8664(3) 1.1171(3) 0.6266(2) 0.0374 1.0000 Uani . . . . . .
C53 C 0.9091(3) 1.0845(3) 0.5996(2) 0.0417 1.0000 Uani . . . . . .
C54 C 0.9109(3) 1.0766(3) 0.5459(2) 0.0371 1.0000 Uani . . . . . .
H541 H 0.9423 1.0548 0.5286 0.0450 1.0000 Uiso R . . . . .
H531 H 0.9372 1.0671 0.6181 0.0504 1.0000 Uiso R . . . . .
H521 H 0.8653 1.1205 0.6624 0.0437 1.0000 Uiso R . . . . .
C55 C 0.7811(3) 1.1839(2) 0.6276(2) 0.0303 1.0000 Uani D . . . . .
N56 N 0.7884(2) 1.1966(2) 0.68548(17) 0.0342 1.0000 Uani D . . . . .
C57 C 0.7316(3) 1.1997(2) 0.7111(2) 0.0249 1.0000 Uani D . . . . .
O58 O 0.66635(19) 1.19713(17) 0.69015(14) 0.0323 1.0000 Uani . . . . . .
N59 N 0.7548(2) 1.2067(2) 0.76634(16) 0.0289 1.0000 Uani D . . . . .
C60 C 0.7044(3) 1.2003(2) 0.79950(19) 0.0240 1.0000 Uani D . . . . .
C61 C 0.7413(3) 1.2259(2) 0.8589(2) 0.0244 1.0000 Uani . . . . . .
O62 O 0.82099(18) 1.25282(17) 0.87561(14) 0.0332 1.0000 Uani . . . . . .
C63 C 0.8627(3) 1.2799(2) 0.9355(2) 0.0336 1.0000 Uani . . . . . .
C64 C 0.9498(3) 1.2994(3) 0.9419(2) 0.0435 1.0000 Uani . . . . . .
C65 C 1.0002(3) 1.3330(3) 1.0036(3) 0.0524 1.0000 Uani . . . . . .
C66 C 1.0886(4) 1.3514(3) 1.0108(3) 0.0658 1.0000 Uani . . . . . .
C67 C 1.1407(4) 1.3861(3) 1.0719(4) 0.0966 1.0000 Uani . . . . . .
C68 C 1.2279(5) 1.4037(5) 1.0772(6) 0.1416 1.0000 Uani . . . . . .
H681 H 1.2578 1.4221 1.1164 0.2169 1.0000 Uiso R . . . . .
H682 H 1.2446 1.4358 1.0624 0.2168 1.0000 Uiso R . . . . .
H683 H 1.2366 1.3645 1.0560 0.2169 1.0000 Uiso R . . . . .
H672 H 1.1320 1.4264 1.0911 0.1159 1.0000 Uiso R . . . . .
H671 H 1.1252 1.3571 1.0902 0.1158 1.0000 Uiso R . . . . .
H662 H 1.1044 1.3806 0.9929 0.0786 1.0000 Uiso R . . . . .
H661 H 1.0965 1.3103 0.9909 0.0788 1.0000 Uiso R . . . . .
H651 H 0.9905 1.3727 1.0229 0.0630 1.0000 Uiso R . . . . .
H652 H 0.9834 1.3027 1.0206 0.0626 1.0000 Uiso R . . . . .
H641 H 0.9650 1.3294 0.9246 0.0522 1.0000 Uiso R . . . . .
H642 H 0.9603 1.2593 0.9219 0.0514 1.0000 Uiso R . . . . .
H631 H 0.8525 1.3188 0.9562 0.0411 1.0000 Uiso R . . . . .
H632 H 0.8456 1.2476 0.9502 0.0410 1.0000 Uiso R . . . . .
C69 C 0.6937(3) 1.2208(2) 0.8936(2) 0.0279 1.0000 Uani . . . . . .
C70 C 0.6129(3) 1.1897(2) 0.86957(19) 0.0281 1.0000 Uani . . . . . .
N71 N 0.5789(2) 1.16366(16) 0.81407(16) 0.0210 1.0000 Uani . . . . . .
C72 C 0.6232(3) 1.1687(2) 0.77907(19) 0.0203 1.0000 Uani . . . . . .
H721 H 0.5982 1.1513 0.7398 0.0243 1.0000 Uiso R . . . . .
H701 H 0.5803 1.1863 0.8934 0.0345 1.0000 Uiso R . . . . .
H691 H 0.7155 1.2384 0.9326 0.0344 1.0000 Uiso R . . . . .
H591 H 0.8029(13) 1.214(2) 0.7806(11) 0.0351 1.0000 Uiso D . . . . .
H561 H 0.8323(16) 1.200(3) 0.7054(10) 0.0411 1.0000 Uiso D . . . . .
C73 C 0.7379(3) 1.2080(3) 0.5999(2) 0.0329 1.0000 Uani . . . . . .
C74 C 0.7368(3) 1.1975(2) 0.5442(2) 0.0340 1.0000 Uani . . . . . .
C75 C 0.7794(3) 1.1642(2) 0.5171(2) 0.0322 1.0000 Uani . . . . . .
H751 H 0.7796 1.1592 0.4804 0.0380 1.0000 Uiso R . . . . .
H741 H 0.7068 1.2148 0.5260 0.0407 1.0000 Uiso R . . . . .
H731 H 0.7097 1.2323 0.6182 0.0401 1.0000 Uiso R . . . . .
H481 H 0.9209(12) 1.104(2) 0.4585(9) 0.0399 1.0000 Uiso D . . . . .
H451 H 0.8838(12) 1.061(2) 0.3701(9) 0.0385 1.0000 Uiso D . . . . .
C76 C 0.8220(3) 0.9953(2) 0.2675(2) 0.0261 1.0000 Uani . . . . . .
O77 O 0.90135(19) 1.02037(17) 0.28555(14) 0.0372 1.0000 Uani . . . . . .
C78 C 0.9431(3) 0.9928(3) 0.2469(2) 0.0450 1.0000 Uani . . . . . .
C79 C 1.0267(3) 1.0118(3) 0.2813(3) 0.0566 1.0000 Uani . . . . . .
C80 C 1.0684(4) 0.9708(4) 0.2469(3) 0.0740 1.0000 Uani . . . . . .
C81 C 1.1532(5) 0.9889(5) 0.2804(5) 0.1053 1.0000 Uani . . . . . .
C82 C 1.1984(7) 0.9435(6) 0.2601(5) 0.1295 1.0000 Uani D . . . . .
C83 C 1.2146(10) 0.9457(6) 0.2084(5) 0.1711 1.0000 Uani D . . . . .
H831 H 1.2470 0.9204 0.1978 0.2589 1.0000 Uiso R . . . . .
H832 H 1.2420 0.9913 0.2161 0.2589 1.0000 Uiso R . . . . .
H833 H 1.1649 0.9264 0.1791 0.2589 1.0000 Uiso R . . . . .
H821 H 1.2488 0.9575 0.2895 0.1562 1.0000 Uiso R . . . . .
H822 H 1.1647 0.8974 0.2505 0.1561 1.0000 Uiso R . . . . .
H812 H 1.1847 1.0341 0.2854 0.1268 1.0000 Uiso R . . . . .
H811 H 1.1497 0.9903 0.3172 0.1274 1.0000 Uiso R . . . . .
H801 H 1.0667 0.9759 0.2119 0.0891 1.0000 Uiso R . . . . .
H802 H 1.0399 0.9237 0.2372 0.0889 1.0000 Uiso R . . . . .
H791 H 1.0554 1.0589 0.2918 0.0677 1.0000 Uiso R . . . . .
H792 H 1.0259 1.0043 0.3152 0.0681 1.0000 Uiso R . . . . .
H781 H 0.9437 1.0109 0.2193 0.0550 1.0000 Uiso R . . . . .
H782 H 0.9163 0.9447 0.2280 0.0550 1.0000 Uiso R . . . . .
C84 C 0.7761(3) 0.9579(2) 0.2117(2) 0.0299 1.0000 Uani . . . . . .
C85 C 0.6947(3) 0.9333(2) 0.1995(2) 0.0270 1.0000 Uani . . . . . .
H851 H 0.6634 0.9080 0.1616 0.0320 1.0000 Uiso R . . . . .
H841 H 0.7998 0.9486 0.1827 0.0363 1.0000 Uiso R . . . . .
H431 H 0.6760 0.9868 0.3226 0.0317 1.0000 Uiso R . . . . .
Pd86 Pd 0.53573(2) 0.379609(15) 0.213702(14) 0.0199 1.0000 Uani . . . . . .
N87 N 0.5618(2) 0.29888(17) 0.20772(15) 0.0217 1.0000 Uani . . . . . .
C88 C 0.5698(3) 0.2829(2) 0.25241(18) 0.0237 1.0000 Uani . . . . . .
C89 C 0.6008(3) 0.2350(2) 0.25227(19) 0.0242 1.0000 Uani D . . . . .
N90 N 0.6156(3) 0.21898(19) 0.29811(16) 0.0315 1.0000 Uani D . . . . .
C91 C 0.5939(3) 0.2410(2) 0.34617(18) 0.0239 1.0000 Uani D . . . . .
O92 O 0.5464(2) 0.26940(16) 0.35144(13) 0.0318 1.0000 Uani . . . . . .
N93 N 0.6301(2) 0.22945(18) 0.38831(16) 0.0299 1.0000 Uani D . . . . .
C94 C 0.6062(3) 0.2381(2) 0.43873(19) 0.0241 1.0000 Uani D . . . . .
C95 C 0.6255(3) 0.3029(2) 0.48199(19) 0.0215 1.0000 Uani . . . . . .
C96 C 0.6039(2) 0.3081(2) 0.53223(19) 0.0226 1.0000 Uani . . . . . .
C97 C 0.5644(3) 0.2492(2) 0.53732(19) 0.0257 1.0000 Uani . . . . . .
C98 C 0.5468(3) 0.1880(2) 0.4949(2) 0.0290 1.0000 Uani . . . . . .
C99 C 0.5682(3) 0.1823(2) 0.44501(19) 0.0272 1.0000 Uani . . . . . .
H991 H 0.5561 0.1405 0.4163 0.0329 1.0000 Uiso R . . . . .
H981 H 0.5201 0.1498 0.4989 0.0348 1.0000 Uiso R . . . . .
H971 H 0.5498 0.2518 0.5699 0.0312 1.0000 Uiso R . . . . .
C100 C 0.6211(3) 0.3731(2) 0.57603(19) 0.0254 1.0000 Uani D . . . . .
N101 N 0.6012(2) 0.37702(18) 0.62609(16) 0.0279 1.0000 Uani D . . . . .
C102 C 0.5756(3) 0.4240(2) 0.6579(2) 0.0272 1.0000 Uani D . . . . .
O103 O 0.5661(2) 0.46827(17) 0.64765(15) 0.0405 1.0000 Uani . . . . . .
N104 N 0.5616(2) 0.41450(18) 0.70484(17) 0.0295 1.0000 Uani D . . . . .
C105 C 0.5379(3) 0.4549(2) 0.74665(19) 0.0230 1.0000 Uani D . . . . .
C106 C 0.5438(3) 0.4462(2) 0.7975(2) 0.0280 1.0000 Uani . . . . . .
O107 O 0.5722(2) 0.39916(16) 0.79804(14) 0.0348 1.0000 Uani . . . . . .
C108 C 0.5889(3) 0.3919(3) 0.8505(2) 0.0359 1.0000 Uani . . . . . .
C109 C 0.6263(3) 0.3404(3) 0.8395(2) 0.0416 1.0000 Uani . . . . . .
C110 C 0.7075(3) 0.3622(3) 0.8326(2) 0.0432 1.0000 Uani . . . . . .
C111 C 0.7746(3) 0.4033(3) 0.8870(3) 0.0486 1.0000 Uani . . . . . .
C112 C 0.8551(4) 0.4218(3) 0.8792(3) 0.0610 1.0000 Uani . . . . . .
C113 C 0.9227(5) 0.4611(4) 0.9336(4) 0.0869 1.0000 Uani . . . . . .
H1131 H 0.9732 0.4700 0.9255 0.1288 1.0000 Uiso R . . . . .
H1132 H 0.9200 0.4360 0.9558 0.1290 1.0000 Uiso R . . . . .
H1133 H 0.9178 0.5026 0.9545 0.1290 1.0000 Uiso R . . . . .
H1121 H 0.8619 0.3810 0.8567 0.0734 1.0000 Uiso R . . . . .
H1122 H 0.8576 0.4488 0.8582 0.0731 1.0000 Uiso R . . . . .
H1112 H 0.7720 0.3777 0.9092 0.0587 1.0000 Uiso R . . . . .
H1111 H 0.7657 0.4440 0.9079 0.0590 1.0000 Uiso R . . . . .
H1101 H 0.7181 0.3230 0.8119 0.0522 1.0000 Uiso R . . . . .
H1102 H 0.7089 0.3887 0.8113 0.0522 1.0000 Uiso R . . . . .
H1091 H 0.6310 0.3291 0.8718 0.0500 1.0000 Uiso R . . . . .
H1092 H 0.5909 0.3006 0.8050 0.0498 1.0000 Uiso R . . . . .
H1082 H 0.6250 0.4336 0.8818 0.0428 1.0000 Uiso R . . . . .
H1081 H 0.5394 0.3773 0.8592 0.0428 1.0000 Uiso R . . . . .
C114 C 0.5213(3) 0.4846(2) 0.8402(2) 0.0324 1.0000 Uani . . . . . .
C115 C 0.4947(3) 0.5316(2) 0.8338(2) 0.0306 1.0000 Uani . . . . . .
N116 N 0.4897(2) 0.54104(18) 0.78649(16) 0.0257 1.0000 Uani . . . . . .
C117 C 0.5102(3) 0.5037(2) 0.74357(19) 0.0240 1.0000 Uani . . . . . .
H1171 H 0.5051 0.5103 0.7110 0.0294 1.0000 Uiso R . . . . .
H1151 H 0.4808 0.5577 0.8634 0.0369 1.0000 Uiso R . . . . .
H1141 H 0.5237 0.4790 0.8732 0.0386 1.0000 Uiso R . . . . .
H1041 H 0.569(3) 0.3819(17) 0.7088(13) 0.0355 1.0000 Uiso D . . . . .
H1011 H 0.601(3) 0.3456(15) 0.6356(14) 0.0331 1.0000 Uiso D . . . . .
C118 C 0.6569(3) 0.4283(2) 0.5680(2) 0.0293 1.0000 Uani . . . . . .
C119 C 0.6781(3) 0.4228(2) 0.5189(2) 0.0302 1.0000 Uani . . . . . .
C120 C 0.6632(3) 0.3620(2) 0.4768(2) 0.0294 1.0000 Uani . . . . . .
H1201 H 0.6779 0.3583 0.4442 0.0351 1.0000 Uiso R . . . . .
H1191 H 0.7014 0.4610 0.5143 0.0361 1.0000 Uiso R . . . . .
H1181 H 0.6671 0.4699 0.5963 0.0351 1.0000 Uiso R . . . . .
H931 H 0.659(2) 0.206(2) 0.3802(11) 0.0358 1.0000 Uiso D . . . . .
H901 H 0.644(3) 0.196(2) 0.2963(12) 0.0381 1.0000 Uiso D . . . . .
C121 C 0.6254(3) 0.2044(2) 0.20568(19) 0.0262 1.0000 Uani . . . . . .
O122 O 0.6589(2) 0.16079(16) 0.20925(14) 0.0351 1.0000 Uani . . . . . .
C123 C 0.6961(4) 0.1347(3) 0.1669(2) 0.0447 1.0000 Uani . . . . . .
C124 C 0.7416(4) 0.0993(3) 0.1886(3) 0.0645 1.0000 Uani . . . . . .
C125 C 0.8019(5) 0.0844(4) 0.1591(3) 0.0748 1.0000 Uani . . . . . .
C126 C 0.7692(5) 0.0308(4) 0.1014(3) 0.0806 1.0000 Uani . . . . . .
C127 C 0.8335(6) 0.0139(4) 0.0741(4) 0.0837 1.0000 Uani . . . . . .
C128 C 0.7982(7) -0.0378(5) 0.0143(4) 0.1166 1.0000 Uani . . . . . .
H1281 H 0.8399 -0.0436 -0.0025 0.1759 1.0000 Uiso R . . . . .
H1283 H 0.7668 -0.0794 0.0132 0.1760 1.0000 Uiso R . . . . .
H1282 H 0.7652 -0.0240 -0.0074 0.1760 1.0000 Uiso R . . . . .
H1271 H 0.8618 -0.0031 0.0958 0.0999 1.0000 Uiso R . . . . .
H1272 H 0.8704 0.0541 0.0753 0.1002 1.0000 Uiso R . . . . .
H1261 H 0.7345 -0.0094 0.1030 0.0972 1.0000 Uiso R . . . . .
H1262 H 0.7389 0.0453 0.0783 0.0973 1.0000 Uiso R . . . . .
H1251 H 0.8360 0.0704 0.1809 0.0900 1.0000 Uiso R . . . . .
H1252 H 0.8347 0.1248 0.1574 0.0902 1.0000 Uiso R . . . . .
H1241 H 0.7703 0.1287 0.2284 0.0775 1.0000 Uiso R . . . . .
H1242 H 0.7023 0.0574 0.1842 0.0769 1.0000 Uiso R . . . . .
H1232 H 0.7316 0.1709 0.1622 0.0537 1.0000 Uiso R . . . . .
H1231 H 0.6562 0.1047 0.1308 0.0539 1.0000 Uiso R . . . . .
C129 C 0.6157(3) 0.2207(2) 0.1600(2) 0.0307 1.0000 Uani . . . . . .
C130 C 0.5842(3) 0.2683(2) 0.1632(2) 0.0280 1.0000 Uani . . . . . .
H1301 H 0.5780 0.2794 0.1329 0.0342 1.0000 Uiso R . . . . .
H1291 H 0.6315 0.2003 0.1283 0.0369 1.0000 Uiso R . . . . .
H881 H 0.5551 0.3045 0.2832 0.0281 1.0000 Uiso R . . . . .
N131 N 0.4169(2) 0.32677(17) 0.18366(16) 0.0236 1.0000 Uani . . . . . .
C132 C 0.3814(3) 0.2964(2) 0.1282(2) 0.0283 1.0000 Uani . . . . . .
C133 C 0.3002(3) 0.2694(2) 0.1049(2) 0.0299 1.0000 Uani . . . . . .
C134 C 0.2534(3) 0.2751(2) 0.14116(19) 0.0260 1.0000 Uani . . . . . .
O135 O 0.17306(19) 0.25325(17) 0.12498(14) 0.0346 1.0000 Uani . . . . . .
C136 C 0.1310(3) 0.2164(3) 0.0653(2) 0.0391 1.0000 Uani . . . . . .
C137 C 0.0436(3) 0.1980(3) 0.0611(3) 0.0502 1.0000 Uani . . . . . .
C138 C -0.0101(4) 0.1581(3) -0.0001(3) 0.0637 1.0000 Uani . . . . . .
C139 C -0.1003(4) 0.1444(3) -0.0017(3) 0.0669 1.0000 Uani . . . . . .
C140 C -0.1560(4) 0.1076(4) -0.0591(3) 0.0793 1.0000 Uani . . . . . .
C141 C -0.2400(4) 0.0939(4) -0.0590(4) 0.0940 1.0000 Uani . . . . . .
H1413 H -0.2755 0.0680 -0.0974 0.1429 1.0000 Uiso R . . . . .
H1411 H -0.2469 0.1356 -0.0425 0.1429 1.0000 Uiso R . . . . .
H1412 H -0.2521 0.0700 -0.0364 0.1430 1.0000 Uiso R . . . . .
H1401 H -0.1429 0.1338 -0.0802 0.0960 1.0000 Uiso R . . . . .
H1402 H -0.1503 0.0651 -0.0775 0.0964 1.0000 Uiso R . . . . .
H1391 H -0.1054 0.1870 0.0157 0.0790 1.0000 Uiso R . . . . .
H1392 H -0.1151 0.1195 0.0199 0.0793 1.0000 Uiso R . . . . .
H1382 H 0.0044 0.1846 -0.0213 0.0769 1.0000 Uiso R . . . . .
H1381 H -0.0021 0.1165 -0.0178 0.0760 1.0000 Uiso R . . . . .
H1371 H 0.0340 0.2386 0.0782 0.0613 1.0000 Uiso R . . . . .
H1372 H 0.0313 0.1716 0.0818 0.0608 1.0000 Uiso R . . . . .
H1361 H 0.1457 0.2445 0.0462 0.0466 1.0000 Uiso R . . . . .
H1362 H 0.1427 0.1772 0.0491 0.0472 1.0000 Uiso R . . . . .
C142 C 0.2903(3) 0.3065(2) 0.2002(2) 0.0262 1.0000 Uani D . . . . .
C143 C 0.3713(3) 0.3316(2) 0.2196(2) 0.0270 1.0000 Uani . . . . . .
H1431 H 0.3963 0.3531 0.2585 0.0315 1.0000 Uiso R . . . . .
N144 N 0.2418(2) 0.3130(2) 0.23566(16) 0.0316 1.0000 Uani D . . . . .
C145 C 0.2627(3) 0.3204(2) 0.2908(2) 0.0294 1.0000 Uani D . . . . .
O146 O 0.3193(2) 0.31148(18) 0.31078(14) 0.0352 1.0000 Uani . . . . . .
N147 N 0.2114(3) 0.3394(2) 0.31891(17) 0.0360 1.0000 Uani D . . . . .
C148 C 0.2141(3) 0.3514(2) 0.3754(2) 0.0291 1.0000 Uani D . . . . .
C149 C 0.1761(3) 0.3955(2) 0.4029(2) 0.0263 1.0000 Uani . . . . . .
C150 C 0.1738(3) 0.4062(2) 0.45853(19) 0.0261 1.0000 Uani . . . . . .
C151 C 0.2095(3) 0.3740(2) 0.4863(2) 0.0289 1.0000 Uani . . . . . .
C152 C 0.2456(3) 0.3338(3) 0.4587(2) 0.0364 1.0000 Uani . . . . . .
C153 C 0.2480(3) 0.3228(3) 0.4038(2) 0.0368 1.0000 Uani . . . . . .
H1531 H 0.2723 0.2950 0.3856 0.0441 1.0000 Uiso R . . . . .
H1521 H 0.2685 0.3126 0.4763 0.0441 1.0000 Uiso R . . . . .
H1511 H 0.2075 0.3802 0.5229 0.0352 1.0000 Uiso R . . . . .
C154 C 0.1343(3) 0.4473(2) 0.4850(2) 0.0291 1.0000 Uani D . . . . .
N155 N 0.1280(2) 0.4559(2) 0.54018(16) 0.0321 1.0000 Uani D . . . . .
C156 C 0.1916(3) 0.4904(2) 0.5873(2) 0.0313 1.0000 Uani D . . . . .
O157 O 0.2571(2) 0.52206(18) 0.58922(14) 0.0391 1.0000 Uani . . . . . .
N158 N 0.1704(2) 0.4869(2) 0.63466(17) 0.0373 1.0000 Uani D . . . . .
C159 C 0.2202(3) 0.5138(2) 0.6898(2) 0.0303 1.0000 Uani D . . . . .
C160 C 0.3023(3) 0.5424(2) 0.7057(2) 0.0291 1.0000 Uani . . . . . .
N161 N 0.3456(2) 0.56822(17) 0.76053(16) 0.0225 1.0000 Uani . . . . . .
C162 C 0.3101(3) 0.5674(2) 0.8003(2) 0.0289 1.0000 Uani . . . . . .
C163 C 0.2291(3) 0.5392(2) 0.7877(2) 0.0354 1.0000 Uani . . . . . .
C164 C 0.1831(3) 0.5120(2) 0.7322(2) 0.0343 1.0000 Uani . . . . . .
O165 O 0.1036(2) 0.48379(18) 0.71340(15) 0.0395 1.0000 Uani . . . . . .
C166 C 0.0622(3) 0.4745(3) 0.7528(3) 0.0513 1.0000 Uani . . . . . .
C167 C -0.0238(4) 0.4374(4) 0.7197(3) 0.0679 1.0000 Uani . . . . . .
C168 C -0.0765(4) 0.4271(5) 0.7570(4) 0.0809 1.0000 Uani . . . . . .
C169 C -0.1626(5) 0.3868(6) 0.7212(4) 0.1263 1.0000 Uani . . . . . .
C170 C -0.2006(6) 0.4230(10) 0.6972(6) 0.1646 1.0000 Uani . . . . . .
C171 C -0.2162(6) 0.4767(7) 0.7356(7) 0.1522 1.0000 Uani . . . . . .
H1713 H -0.2252 0.5038 0.7174 0.2260 1.0000 Uiso R . . . . .
H1712 H -0.2615 0.4595 0.7469 0.2260 1.0000 Uiso R . . . . .
H1711 H -0.1706 0.5031 0.7685 0.2260 1.0000 Uiso R . . . . .
H1701 H -0.2514 0.3909 0.6698 0.1931 1.0000 Uiso R . . . . .
H1702 H -0.1661 0.4410 0.6776 0.1931 1.0000 Uiso R . . . . .
H1691 H -0.1930 0.3738 0.7450 0.1511 1.0000 Uiso R . . . . .
H1692 H -0.1642 0.3472 0.6895 0.1510 1.0000 Uiso R . . . . .
H1682 H -0.0725 0.4714 0.7834 0.0969 1.0000 Uiso R . . . . .
H1681 H -0.0588 0.4045 0.7783 0.0970 1.0000 Uiso R . . . . .
H1672 H -0.0410 0.4635 0.7018 0.0826 1.0000 Uiso R . . . . .
H1671 H -0.0293 0.3946 0.6911 0.0832 1.0000 Uiso R . . . . .
H1661 H 0.0693 0.5169 0.7819 0.0622 1.0000 Uiso R . . . . .
H1662 H 0.0814 0.4479 0.7692 0.0620 1.0000 Uiso R . . . . .
H1631 H 0.2049 0.5379 0.8159 0.0430 1.0000 Uiso R . . . . .
H1621 H 0.3419 0.5874 0.8380 0.0342 1.0000 Uiso R . . . . .
H1601 H 0.3275 0.5437 0.6782 0.0353 1.0000 Uiso R . . . . .
H1581 H 0.1239(15) 0.461(2) 0.6281(9) 0.0452 1.0000 Uiso D . . . . .
H1551 H 0.0824(13) 0.439(2) 0.5435(9) 0.0388 1.0000 Uiso D . . . . .
C172 C 0.0988(3) 0.4749(2) 0.4569(2) 0.0362 1.0000 Uani . . . . . .
C173 C 0.1022(3) 0.4653(3) 0.4022(2) 0.0409 1.0000 Uani . . . . . .
C174 C 0.1403(3) 0.4271(2) 0.3756(2) 0.0347 1.0000 Uani . . . . . .
H1741 H 0.1436 0.4216 0.3393 0.0409 1.0000 Uiso R . . . . .
H1731 H 0.0776 0.4854 0.3836 0.0489 1.0000 Uiso R . . . . .
H1721 H 0.0711 0.5008 0.4743 0.0434 1.0000 Uiso R . . . . .
H1471 H 0.1717(19) 0.342(3) 0.2994(10) 0.0443 1.0000 Uiso D . . . . .
H1441 H 0.1952(15) 0.311(3) 0.2218(11) 0.0380 1.0000 Uiso D . . . . .
H1331 H 0.2775 0.2474 0.0653 0.0357 1.0000 Uiso R . . . . .
H1321 H 0.4137 0.2932 0.1039 0.0340 1.0000 Uiso R . . . . .
P175 P 0.5000 0.5000 0.0000 0.0337 1.0000 Uani S . . . . .
F176 F 0.5308(2) 0.47400(15) 0.04444(13) 0.0489 1.0000 Uani . . . . . .
F177 F 0.4120(2) 0.4640(2) -0.00203(19) 0.0755 1.0000 Uani . . . . . .
F178 F 0.4944(3) 0.43416(16) -0.05151(14) 0.0653 1.0000 Uani . . . . . .
P179 P 0.5000 1.0000 0.0000 0.0377 1.0000 Uani S . . . . .
F180 F 0.5355(2) 0.97696(15) 0.04522(13) 0.0544 1.0000 Uani . . . . . .
F181 F 0.4139(2) 0.9612(2) -0.0011(2) 0.0782 1.0000 Uani . . . . . .
F182 F 0.5037(3) 1.06569(16) 0.05066(14) 0.0674 1.0000 Uani . . . . . .
P183 P 0.79822(9) 0.80385(8) 0.09259(6) 0.0462 1.0000 Uani . . . . . .
F184 F 0.8751(3) 0.7903(3) 0.0825(2) 0.0961 1.0000 Uani . . . . . .
F185 F 0.8296(3) 0.8259(2) 0.15897(16) 0.0864 1.0000 Uani . . . . . .
F186 F 0.7202(2) 0.81802(19) 0.10224(16) 0.0668 1.0000 Uani . . . . . .
F187 F 0.7641(3) 0.7830(3) 0.02782(17) 0.1134 1.0000 Uani . . . . . .
F188 F 0.8402(3) 0.8807(2) 0.1066(2) 0.0909 1.0000 Uani . . . . . .
F189 F 0.7563(3) 0.7301(2) 0.0831(2) 0.1057 1.0000 Uani . . . . . .
P190 P 0.79082(10) 0.29837(10) 0.09258(8) 0.0628 1.0000 Uani . . . . . .
F191 F 0.8661(3) 0.2809(3) 0.0854(3) 0.1387 1.0000 Uani . . . . . .
F192 F 0.7152(2) 0.3161(2) 0.09963(16) 0.0744 1.0000 Uani . . . . . .
F193 F 0.8059(3) 0.3009(4) 0.1542(2) 0.1258 1.0000 Uani . . . . . .
F194 F 0.7708(4) 0.2911(4) 0.0312(2) 0.1497 1.0000 Uani . . . . . .
F195 F 0.8452(3) 0.3730(2) 0.1208(2) 0.0997 1.0000 Uani . . . . . .
F196 F 0.7370(3) 0.2217(3) 0.0707(3) 0.1338 1.0000 Uani . . . . . .
P197 P 0.83291(11) 0.69855(11) 0.37558(10) 0.0709 1.0000 Uani . . . . . .
F198 F 0.8498(3) 0.6474(3) 0.3263(3) 0.1172 1.0000 Uani . . . . . .
F199 F 0.8669(5) 0.6705(4) 0.4147(4) 0.1706 1.0000 Uani . . . . . .
F200 F 0.9155(3) 0.7505(3) 0.3896(3) 0.1188 1.0000 Uani . . . . . .
F201 F 0.7915(4) 0.7209(4) 0.3357(3) 0.1469 1.0000 Uani . . . . . .
F202 F 0.8132(3) 0.7470(4) 0.4262(3) 0.1527 1.0000 Uani . . . . . .
F203 F 0.7466(4) 0.6488(4) 0.3596(5) 0.2096 1.0000 Uani . . . . . .
F204 F 0.5375(2) 0.33862(18) 0.07556(16) 0.0601 1.0000 Uani . . . . . .
C205 C 0.5194(3) 0.3327(2) 0.0264(2) 0.0349 1.0000 Uani . . . . . .
C206 C 0.5801(4) 0.3414(3) -0.0034(3) 0.0465 1.0000 Uani . . . . . .
H2061 H 0.5553 0.3287 -0.0423 0.0705 1.0000 Uiso R . . . . .
H2063 H 0.6164 0.3862 0.0126 0.0705 1.0000 Uiso R . . . . .
H2062 H 0.6102 0.3149 -0.0013 0.0710 1.0000 Uiso R . . . . .
C207 C 0.4367(3) 0.3166(3) -0.0039(2) 0.0441 1.0000 Uani . . . . . .
H2071 H 0.4353 0.3382 -0.0283 0.0673 1.0000 Uiso R . . . . .
H2072 H 0.4082 0.3310 0.0221 0.0677 1.0000 Uiso R . . . . .
H2073 H 0.4099 0.2691 -0.0262 0.0672 1.0000 Uiso R . . . . .
O208 O 0.3831(2) 0.20930(18) 0.31003(17) 0.0411 1.0000 Uani D . . . . .
H2082 H 0.361(3) 0.234(3) 0.305(3) 0.0618 1.0000 Uiso D . . . . .
H2081 H 0.4291(17) 0.234(3) 0.319(3) 0.0618 1.0000 Uiso D . . . . .
O209 O 0.5292(2) 0.41405(18) 0.33586(16) 0.0439 1.0000 Uani . . . . . .
C210 C 0.5353(3) 0.4433(2) 0.3858(2) 0.0316 1.0000 Uani . . . . . .
C211 C 0.4926(4) 0.4067(3) 0.4153(2) 0.0521 1.0000 Uani . . . . . .
H2113 H 0.4983 0.4364 0.4532 0.0780 1.0000 Uiso R . . . . .
H2112 H 0.5146 0.3742 0.4169 0.0784 1.0000 Uiso R . . . . .
H2111 H 0.4379 0.3843 0.3947 0.0784 1.0000 Uiso R . . . . .
C212 C 0.5863(4) 0.5147(3) 0.4195(3) 0.0496 1.0000 Uani . . . . . .
H2121 H 0.5780 0.5309 0.4555 0.0756 1.0000 Uiso R . . . . .
H2123 H 0.6404 0.5203 0.4251 0.0755 1.0000 Uiso R . . . . .
H2122 H 0.5752 0.5404 0.4009 0.0755 1.0000 Uiso R . . . . .
O213 O 0.5415(2) 0.84599(18) 0.07925(15) 0.0366 1.0000 Uani . . . . . .
C214 C 0.5247(3) 0.8390(2) 0.0309(2) 0.0325 1.0000 Uani . . . . . .
C215 C 0.5871(4) 0.8466(3) 0.0012(3) 0.0507 1.0000 Uani . . . . . .
H2151 H 0.5641 0.8282 -0.0389 0.0764 1.0000 Uiso R . . . . .
H2153 H 0.6198 0.8922 0.0142 0.0762 1.0000 Uiso R . . . . .
H2152 H 0.6194 0.8231 0.0073 0.0765 1.0000 Uiso R . . . . .
C216 C 0.4419(3) 0.8203(3) -0.0022(2) 0.0443 1.0000 Uani . . . . . .
H2161 H 0.4432 0.8395 -0.0284 0.0663 1.0000 Uiso R . . . . .
H2162 H 0.4129 0.8373 0.0226 0.0668 1.0000 Uiso R . . . . .
H2163 H 0.4164 0.7730 -0.0227 0.0664 1.0000 Uiso R . . . . .
O217 O 0.4025(2) 0.70880(16) 0.31578(16) 0.0359 1.0000 Uani D . . . . .
H2171 H 0.446(2) 0.740(2) 0.332(2) 0.0528 1.0000 Uiso D . . . . .
H2172 H 0.380(3) 0.734(2) 0.313(3) 0.0528 1.0000 Uiso D . . . . .
O218 O 0.5365(2) 0.9270(2) 0.34013(16) 0.0498 1.0000 Uani . . . . . .
C219 C 0.5365(3) 0.9496(3) 0.3890(2) 0.0391 1.0000 Uani . . . . . .
C220 C 0.5008(4) 0.9069(3) 0.4154(3) 0.0572 1.0000 Uani . . . . . .
H2202 H 0.4896 0.9324 0.4492 0.0854 1.0000 Uiso R . . . . .
H2201 H 0.5355 0.8860 0.4255 0.0857 1.0000 Uiso R . . . . .
H2203 H 0.4511 0.8721 0.3896 0.0854 1.0000 Uiso R . . . . .
C221 C 0.5744(4) 1.0227(3) 0.4264(3) 0.0575 1.0000 Uani . . . . . .
H2212 H 0.5960 1.0311 0.4652 0.0864 1.0000 Uiso R . . . . .
H2211 H 0.6164 1.0441 0.4140 0.0865 1.0000 Uiso R . . . . .
H2213 H 0.5359 1.0425 0.4252 0.0864 1.0000 Uiso R . . . . .
O222 O 1.0202(2) 0.5883(2) 0.4342(2) 0.0682 1.0000 Uani . . . . . .
C223 C 1.0713(4) 0.6393(3) 0.4416(3) 0.0629 1.0000 Uani . . . . . .
C224 C 1.1560(4) 0.6525(4) 0.4650(5) 0.0962 1.0000 Uani . . . . . .
H2243 H 1.1838 0.6606 0.4390 0.1432 1.0000 Uiso R . . . . .
H2242 H 1.1778 0.6909 0.5010 0.1430 1.0000 Uiso R . . . . .
H2241 H 1.1610 0.6148 0.4693 0.1430 1.0000 Uiso R . . . . .
C225 C 1.0526(4) 0.6905(4) 0.4270(5) 0.1002 1.0000 Uani . . . . . .
H2253 H 1.0900 0.7073 0.4096 0.1471 1.0000 Uiso R . . . . .
H2252 H 1.0557 0.7262 0.4612 0.1470 1.0000 Uiso R . . . . .
H2251 H 1.0006 0.6717 0.4014 0.1468 1.0000 Uiso R . . . . .
O226 O 0.0738(3) 0.7736(3) 0.22783(19) 0.0723 1.0000 Uani . . . . . .
C227 C 0.0052(4) 0.7506(3) 0.2246(3) 0.0509 1.0000 Uani . . . . . .
C228 C -0.0556(5) 0.7535(5) 0.1839(4) 0.0999 1.0000 Uani . . . . . .
H2281 H -0.0928 0.7668 0.2025 0.1471 1.0000 Uiso R . . . . .
H2283 H -0.0314 0.7856 0.1708 0.1471 1.0000 Uiso R . . . . .
H2282 H -0.0830 0.7107 0.1522 0.1472 1.0000 Uiso R . . . . .
C229 C -0.0189(6) 0.7217(5) 0.2641(4) 0.1079 1.0000 Uani . . . . . .
H2291 H -0.0709 0.7197 0.2656 0.1592 1.0000 Uiso R . . . . .
H2293 H 0.0182 0.7484 0.3008 0.1591 1.0000 Uiso R . . . . .
H2292 H -0.0188 0.6774 0.2503 0.1590 1.0000 Uiso R . . . . .
O230 O 1.0137(2) 1.1269(2) 0.42121(18) 0.0508 1.0000 Uani . . . . . .
C231 C 1.0781(3) 1.1268(3) 0.4396(2) 0.0421 1.0000 Uani . . . . . .
C232 C 1.1502(4) 1.1591(4) 0.4261(3) 0.0686 1.0000 Uani . . . . . .
H2321 H 1.1747 1.1281 0.4116 0.1026 1.0000 Uiso R . . . . .
H2322 H 1.1878 1.1965 0.4598 0.1023 1.0000 Uiso R . . . . .
H2323 H 1.1371 1.1752 0.3990 0.1020 1.0000 Uiso R . . . . .
C233 C 1.0899(4) 1.0938(4) 0.4771(4) 0.0768 1.0000 Uani . . . . . .
H2332 H 1.1417 1.0912 0.4820 0.1161 1.0000 Uiso R . . . . .
H2331 H 1.0851 1.1194 0.5134 0.1162 1.0000 Uiso R . . . . .
H2333 H 1.0494 1.0497 0.4603 0.1160 1.0000 Uiso R . . . . .
O234 O 0.0902(3) 0.3287(4) 0.2277(2) 0.1078 1.0000 Uani . . . . . .
C235 C 0.0236(5) 0.3212(5) 0.2153(4) 0.0890 1.0000 Uani . . . . . .
C236 C -0.0437(6) 0.2540(5) 0.1932(5) 0.1126 1.0000 Uani . . . . . .
H2362 H -0.0938 0.2599 0.1922 0.1690 1.0000 Uiso R . . . . .
H2361 H -0.0352 0.2331 0.2175 0.1692 1.0000 Uiso R . . . . .
H2363 H -0.0461 0.2256 0.1555 0.1691 1.0000 Uiso R . . . . .
C237 C -0.0047(5) 0.3780(5) 0.2269(6) 0.1608 1.0000 Uani . . . . . .
H2371 H -0.0620 0.3614 0.2171 0.2508 1.0000 Uiso R . . . . .
H2373 H 0.0177 0.4093 0.2665 0.2510 1.0000 Uiso R . . . . .
H2372 H 0.0121 0.4008 0.2043 0.2511 1.0000 Uiso R . . . . .
O238 O 0.7158(3) 1.1477(2) 0.3436(3) 0.0852 1.0000 Uani D . . . . .
H2381 H 0.698(6) 1.131(4) 0.364(3) 0.1267 1.0000 Uiso D . . . . .
H2382 H 0.699(5) 1.119(3) 0.3113(13) 0.1013 1.0000 Uiso D . . . . .
O239 O 0.8461(10) 0.8541(6) 0.2942(5) 0.2471 1.0000 Uani . . . . . .
C240 C 0.8573(4) 0.8976(3) 0.3487(4) 0.0938 1.0000 Uani D . . . . .
C241 C 0.9326(3) 0.9554(3) 0.3855(3) 0.0711 1.0000 Uani D . . . . .
C242 C 0.8031(4) 0.8963(3) 0.3831(3) 0.0676 1.0000 Uani . . . . . .
H2421 H 0.8272 0.9329 0.4202 0.1000 1.0000 Uiso R . . . . .
H2422 H 0.7555 0.8989 0.3644 0.1000 1.0000 Uiso R . . . . .
H2423 H 0.7896 0.8547 0.3866 0.0997 1.0000 Uiso R . . . . .
O243 O 0.9020(12) 0.3058(10) 0.3217(7) 0.3338 1.0000 Uani . . . . . .
C244 C 0.8626(7) 0.3365(5) 0.3379(5) 0.1273 1.0000 Uani D . . . . .
C245 C 0.8109(6) 0.3391(6) 0.2911(5) 0.1324 1.0000 Uani D . . . . .
H2452 H 0.7649 0.3447 0.3013 0.1980 1.0000 Uiso R . . . . .
H2451 H 0.8416 0.3764 0.2860 0.1981 1.0000 Uiso R . . . . .
H2453 H 0.7966 0.2986 0.2576 0.1982 1.0000 Uiso R . . . . .
C246 C 0.8549(10) 0.3602(7) 0.3945(6) 0.1757 1.0000 Uani . . . . . .
H2462 H 0.8027 0.3611 0.3928 0.2660 1.0000 Uiso R . . . . .
H2461 H 0.8935 0.4047 0.4174 0.2659 1.0000 Uiso R . . . . .
H2463 H 0.8633 0.3319 0.4118 0.2659 1.0000 Uiso R . . . . .
O247 O 0.922(2) 0.1799(8) 0.3259(5) 0.5166 1.0000 Uani . . . . . .
C248 C 0.9385(4) 0.2156(4) 0.3704(4) 0.1172 1.0000 Uani D . . . . .
C249 C 0.8713(5) 0.2099(5) 0.3959(6) 0.1556 1.0000 Uani D . . . . .
H2493 H 0.8254 0.2053 0.3694 0.2332 1.0000 Uiso R . . . . .
H2492 H 0.8615 0.1715 0.4036 0.2332 1.0000 Uiso R . . . . .
H2491 H 0.8885 0.2503 0.4303 0.2334 1.0000 Uiso R . . . . .
C250 C 0.9966(8) 0.2723(5) 0.4241(4) 0.1470 1.0000 Uani D . . . . .
H2503 H 1.0482 0.2806 0.4189 0.2212 1.0000 Uiso R . . . . .
H2502 H 0.9942 0.2586 0.4542 0.2212 1.0000 Uiso R . . . . .
H2501 H 0.9826 0.3108 0.4309 0.2210 1.0000 Uiso R . . . . .
C251 C 0.7273(7) 0.5399(5) 0.1226(4) 0.1248 1.0000 Uani D . . . . .
C252 C 0.7884(9) 0.5688(5) 0.1009(7) 0.2497 1.0000 Uani D . . . . .
H2521 H 0.8385 0.5901 0.1306 0.2971 1.0000 Uiso R . . . . .
H2522 H 0.7756 0.6022 0.0912 0.2969 1.0000 Uiso R . . . . .
H2512 H 0.7401 0.5057 0.1303 0.1511 1.0000 Uiso R . . . . .
H2511 H 0.6778 0.5198 0.0924 0.1513 1.0000 Uiso R . . . . .
C253 C 0.7904(8) 0.5130(5) 0.0490(5) 0.1416 1.0000 Uani D . . . . .
C254 C 0.8340(9) 0.4754(8) 0.0652(6) 0.1783 1.0000 Uani D . . . . .
H2542 H 0.8485 0.4511 0.0330 0.2750 1.0000 Uiso R . . . . .
H2541 H 0.8805 0.5059 0.0963 0.2750 1.0000 Uiso R . . . . .
H2543 H 0.7997 0.4454 0.0764 0.2751 1.0000 Uiso R . . . . .
H2532 H 0.8168 0.5317 0.0264 0.1710 1.0000 Uiso R . . . . .
H2531 H 0.7369 0.4823 0.0265 0.1712 1.0000 Uiso R . . . . .
H2411 H 0.9629 0.9574 0.3609 0.1044 1.0000 Uiso R . . . . .
H2412 H 0.9200 0.9930 0.3999 0.1047 1.0000 Uiso R . . . . .
H2413 H 0.9547 0.9458 0.4143 0.1046 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.7491(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . N71 2_676 2.036(4) yes
Pd1 . N34 2_676 2.030(3) yes
Pd1 . N2 . 2.026(3) yes
Pd1 . N42 . 2.031(4) yes
N2 . C3 . 1.364(6) yes
N2 . C41 . 1.332(6) yes
C3 . C4 . 1.381(6) yes
C3 . H31 . 0.933 no
C4 . N5 . 1.398(6) yes
C4 . C36 . 1.398(7) yes
N5 . C6 . 1.364(6) yes
N5 . H51 . 0.861(19) no
C6 . O7 . 1.242(5) yes
C6 . N8 . 1.348(6) yes
N8 . C9 . 1.404(6) yes
N8 . H81 . 0.853(19) no
C9 . C10 . 1.366(7) yes
C9 . C14 . 1.431(6) yes
C10 . C11 . 1.408(7) yes
C10 . H101 . 0.931 no
C11 . C12 . 1.365(7) yes
C11 . H111 . 0.934 no
C12 . C13 . 1.413(6) yes
C12 . H121 . 0.936 no
C13 . C14 . 1.423(6) yes
C13 . C18 . 1.428(6) yes
C14 . C15 . 1.420(7) yes
C15 . C16 . 1.355(7) yes
C15 . H151 . 0.929 no
C16 . C17 . 1.393(7) yes
C16 . H161 . 0.939 no
C17 . C18 . 1.376(7) yes
C17 . H171 . 0.923 no
C18 . N19 . 1.407(6) yes
N19 . C20 . 1.378(6) yes
N19 . H191 . 0.860(19) no
C20 . O21 . 1.208(6) yes
C20 . N22 . 1.372(6) yes
N22 . C23 . 1.391(6) yes
N22 . H221 . 0.849(19) no
C23 . C24 . 1.409(6) yes
C23 . C35 . 1.384(6) yes
C24 . O25 . 1.341(5) yes
C24 . C32 . 1.377(7) yes
O25 . C26 . 1.451(6) yes
C26 . C27 . 1.513(7) yes
C26 . H262 . 0.966 no
C26 . H261 . 0.964 no
C27 . C28 . 1.496(8) yes
C27 . H272 . 0.960 no
C27 . H271 . 0.971 no
C28 . C29 . 1.527(9) yes
C28 . H281 . 0.964 no
C28 . H282 . 0.967 no
C29 . C30 . 1.467(11) yes
C29 . H292 . 0.974 no
C29 . H291 . 0.966 no
C30 . C31 . 1.517(12) yes
C30 . H302 . 0.979 no
C30 . H301 . 0.974 no
C31 . H311 . 0.964 no
C31 . H313 . 0.968 no
C31 . H312 . 0.959 no
C32 . C33 . 1.387(7) yes
C32 . H321 . 0.932 no
C33 . N34 . 1.327(6) yes
C33 . H331 . 0.934 no
N34 . C35 . 1.345(6) yes
C35 . H351 . 0.930 no
C36 . O37 . 1.332(6) yes
C36 . C40 . 1.393(7) yes
O37 . C38 . 1.455(6) yes
C38 . C39 . 1.485(8) yes
C38 . H381 . 0.983 no
C38 . H382 . 0.974 no
C39 . H392 . 0.975 no
C39 . H391 . 0.974 no
C39 . C251 . 1.553(8) yes
C40 . C41 . 1.378(7) yes
C40 . H401 . 0.927 no
C41 . H411 . 0.934 no
N42 . C43 . 1.358(6) yes
N42 . C85 . 1.332(6) yes
C43 . C44 . 1.385(7) yes
C43 . H431 . 0.922 no
C44 . N45 . 1.388(6) yes
C44 . C76 . 1.411(7) yes
N45 . C46 . 1.380(7) yes
N45 . H451 . 0.861(19) no
C46 . O47 . 1.203(6) yes
C46 . N48 . 1.358(7) yes
N48 . C49 . 1.426(6) yes
N48 . H481 . 0.865(19) no
C49 . C50 . 1.430(7) yes
C49 . C54 . 1.373(7) yes
C50 . C51 . 1.420(7) yes
C50 . C75 . 1.410(7) yes
C51 . C52 . 1.422(7) yes
C51 . C55 . 1.425(7) yes
C52 . C53 . 1.353(7) yes
C52 . H521 . 0.924 no
C53 . C54 . 1.371(8) yes
C53 . H531 . 0.921 no
C54 . H541 . 0.940 no
C55 . N56 . 1.425(6) yes
C55 . C73 . 1.359(7) yes
N56 . C57 . 1.337(6) yes
N56 . H561 . 0.861(19) no
C57 . O58 . 1.213(5) yes
C57 . N59 . 1.389(6) yes
N59 . C60 . 1.387(6) yes
N59 . H591 . 0.844(19) no
C60 . C61 . 1.424(7) yes
C60 . C72 . 1.374(6) yes
C61 . O62 . 1.342(5) yes
C61 . C69 . 1.378(7) yes
O62 . C63 . 1.450(6) yes
C63 . C64 . 1.498(7) yes
C63 . H631 . 0.961 no
C63 . H632 . 0.962 no
C64 . C65 . 1.519(8) yes
C64 . H641 . 0.965 no
C64 . H642 . 0.981 no
C65 . C66 . 1.519(9) yes
C65 . H651 . 0.960 no
C65 . H652 . 0.970 no
C66 . C67 . 1.515(10) yes
C66 . H662 . 0.965 no
C66 . H661 . 0.975 no
C67 . C68 . 1.506(13) yes
C67 . H672 . 0.962 no
C67 . H671 . 0.969 no
C68 . H681 . 0.961 no
C68 . H682 . 0.958 no
C68 . H683 . 0.955 no
C69 . C70 . 1.372(7) yes
C69 . H691 . 0.928 no
C70 . N71 . 1.325(6) yes
C70 . H701 . 0.944 no
N71 . C72 . 1.341(6) yes
C72 . H721 . 0.942 no
C73 . C74 . 1.398(7) yes
C73 . H731 . 0.932 no
C74 . C75 . 1.360(7) yes
C74 . H741 . 0.939 no
C75 . H751 . 0.932 no
C76 . O77 . 1.337(6) yes
C76 . C84 . 1.377(7) yes
O77 . C78 . 1.451(6) yes
C78 . C79 . 1.501(8) yes
C78 . H781 . 0.964 no
C78 . H782 . 0.969 no
C79 . C80 . 1.529(9) yes
C79 . H791 . 0.976 no
C79 . H792 . 0.975 no
C80 . C81 . 1.520(11) yes
C80 . H801 . 0.971 no
C80 . H802 . 0.982 no
C81 . C82 . 1.526(13) yes
C81 . H812 . 0.990 no
C81 . H811 . 0.975 no
C82 . C83 . 1.461(8) yes
C82 . H821 . 0.990 no
C82 . H822 . 0.983 no
C83 . H831 . 0.957 no
C83 . H832 . 0.960 no
C83 . H833 . 0.961 no
C84 . C85 . 1.375(7) yes
C84 . H841 . 0.931 no
C85 . H851 . 0.934 no
Pd86 . N116 2_666 2.029(3) yes
Pd86 . N161 2_666 2.025(4) yes
Pd86 . N87 . 2.024(3) yes
Pd86 . N131 . 2.028(4) yes
N87 . C88 . 1.359(5) yes
N87 . C130 . 1.333(6) yes
C88 . C89 . 1.388(6) yes
C88 . H881 . 0.917 no
C89 . N90 . 1.399(6) yes
C89 . C121 . 1.399(6) yes
N90 . C91 . 1.357(6) yes
N90 . H901 . 0.846(19) no
C91 . O92 . 1.233(5) yes
C91 . N93 . 1.356(6) yes
N93 . C94 . 1.433(6) yes
N93 . H931 . 0.861(19) no
C94 . C95 . 1.421(6) yes
C94 . C99 . 1.366(7) yes
C95 . C96 . 1.421(7) yes
C95 . C120 . 1.414(6) yes
C96 . C97 . 1.418(6) yes
C96 . C100 . 1.436(6) yes
C97 . C98 . 1.358(6) yes
C97 . H971 . 0.930 no
C98 . C99 . 1.407(7) yes
C98 . H981 . 0.937 no
C99 . H991 . 0.925 no
C100 . N101 . 1.407(6) yes
C100 . C118 . 1.370(6) yes
N101 . C102 . 1.370(6) yes
N101 . H1011 . 0.851(19) no
C102 . O103 . 1.205(5) yes
C102 . N104 . 1.386(6) yes
N104 . C105 . 1.389(6) yes
N104 . H1041 . 0.848(19) no
C105 . C106 . 1.422(6) yes
C105 . C117 . 1.391(6) yes
C106 . O107 . 1.343(6) yes
C106 . C114 . 1.367(7) yes
O107 . C108 . 1.452(6) yes
C108 . C109 . 1.508(7) yes
C108 . H1082 . 0.967 no
C108 . H1081 . 0.971 no
C109 . C110 . 1.498(8) yes
C109 . H1091 . 0.977 no
C109 . H1092 . 0.981 no
C110 . C111 . 1.504(8) yes
C110 . H1101 . 0.969 no
C110 . H1102 . 0.972 no
C111 . C112 . 1.490(9) yes
C111 . H1112 . 0.972 no
C111 . H1111 . 0.982 no
C112 . C113 . 1.507(10) yes
C112 . H1121 . 0.975 no
C112 . H1122 . 0.972 no
C113 . H1131 . 0.968 no
C113 . H1132 . 0.965 no
C113 . H1133 . 0.961 no
C114 . C115 . 1.368(7) yes
C114 . H1141 . 0.925 no
C115 . N116 . 1.339(6) yes
C115 . H1151 . 0.925 no
N116 . C117 . 1.339(6) yes
C117 . H1171 . 0.923 no
C118 . C119 . 1.385(7) yes
C118 . H1181 . 0.925 no
C119 . C120 . 1.359(7) yes
C119 . H1191 . 0.930 no
C120 . H1201 . 0.927 no
C121 . O122 . 1.350(5) yes
C121 . C129 . 1.389(7) yes
O122 . C123 . 1.443(6) yes
C123 . C124 . 1.513(8) yes
C123 . H1232 . 0.966 no
C123 . H1231 . 0.966 no
C124 . C125 . 1.504(9) yes
C124 . H1241 . 0.972 no
C124 . H1242 . 0.985 no
C125 . C126 . 1.462(10) yes
C125 . H1251 . 0.984 no
C125 . H1252 . 0.980 no
C126 . C127 . 1.552(11) yes
C126 . H1261 . 0.987 no
C126 . H1262 . 0.971 no
C127 . C128 . 1.486(12) yes
C127 . H1271 . 0.971 no
C127 . H1272 . 0.970 no
C128 . H1281 . 0.963 no
C128 . H1283 . 0.961 no
C128 . H1282 . 0.965 no
C129 . C130 . 1.372(7) yes
C129 . H1291 . 0.939 no
C130 . H1301 . 0.928 no
N131 . C132 . 1.324(6) yes
N131 . C143 . 1.361(6) yes
C132 . C133 . 1.375(7) yes
C132 . H1321 . 0.941 no
C133 . C134 . 1.385(7) yes
C133 . H1331 . 0.937 no
C134 . O135 . 1.355(6) yes
C134 . C142 . 1.406(7) yes
O135 . C136 . 1.438(6) yes
C136 . C137 . 1.514(8) yes
C136 . H1361 . 0.968 no
C136 . H1362 . 0.957 no
C137 . C138 . 1.526(8) yes
C137 . H1371 . 0.970 no
C137 . H1372 . 0.962 no
C138 . C139 . 1.587(10) yes
C138 . H1382 . 0.986 no
C138 . H1381 . 0.975 no
C139 . C140 . 1.463(10) yes
C139 . H1391 . 0.968 no
C139 . H1392 . 0.967 no
C140 . C141 . 1.486(11) yes
C140 . H1401 . 0.973 no
C140 . H1402 . 0.974 no
C141 . H1413 . 0.967 no
C141 . H1411 . 0.962 no
C141 . H1412 . 0.963 no
C142 . C143 . 1.366(7) yes
C142 . N144 . 1.393(6) yes
C143 . H1431 . 0.929 no
N144 . C145 . 1.379(6) yes
N144 . H1441 . 0.854(19) no
C145 . O146 . 1.196(6) yes
C145 . N147 . 1.367(6) yes
N147 . C148 . 1.407(6) yes
N147 . H1471 . 0.854(19) no
C148 . C149 . 1.449(7) yes
C148 . C153 . 1.356(7) yes
C149 . C150 . 1.409(7) yes
C149 . C174 . 1.416(7) yes
C150 . C151 . 1.434(7) yes
C150 . C154 . 1.416(7) yes
C151 . C152 . 1.365(7) yes
C151 . H1511 . 0.935 no
C152 . C153 . 1.390(7) yes
C152 . H1521 . 0.926 no
C153 . H1531 . 0.926 no
C154 . N155 . 1.426(6) yes
C154 . C172 . 1.350(7) yes
N155 . C156 . 1.354(6) yes
N155 . H1551 . 0.852(19) no
C156 . O157 . 1.201(6) yes
C156 . N158 . 1.390(6) yes
N158 . C159 . 1.391(6) yes
N158 . H1581 . 0.845(19) no
C159 . C160 . 1.384(7) yes
C159 . C164 . 1.410(7) yes
C160 . N161 . 1.349(6) yes
C160 . H1601 . 0.926 no
N161 . C162 . 1.326(6) yes
C162 . C163 . 1.373(7) yes
C162 . H1621 . 0.934 no
C163 . C164 . 1.375(7) yes
C163 . H1631 . 0.933 no
C164 . O165 . 1.339(6) yes
O165 . C166 . 1.427(7) yes
C166 . C167 . 1.496(9) yes
C166 . H1661 . 0.960 no
C166 . H1662 . 0.982 no
C167 . C168 . 1.519(9) yes
C167 . H1672 . 0.982 no
C167 . H1671 . 0.971 no
C168 . C169 . 1.518(11) yes
C168 . H1682 . 0.985 no
C168 . H1681 . 0.978 no
C169 . C170 . 1.477(17) yes
C169 . H1691 . 0.976 no
C169 . H1692 . 0.984 no
C170 . C171 . 1.431(19) yes
C170 . H1701 . 0.971 no
C170 . H1702 . 0.977 no
C171 . H1713 . 0.955 no
C171 . H1712 . 0.957 no
C171 . H1711 . 0.959 no
C172 . C173 . 1.396(7) yes
C172 . H1721 . 0.939 no
C173 . C174 . 1.355(7) yes
C173 . H1731 . 0.937 no
C174 . H1741 . 0.935 no
P175 . F176 2_665 1.601(3) yes
P175 . F178 2_665 1.600(3) yes
P175 . F177 2_665 1.576(4) yes
P175 . F176 . 1.601(3) yes
P175 . F177 . 1.576(4) yes
P175 . F178 . 1.600(3) yes
P179 . F182 2_675 1.599(3) yes
P179 . F180 2_675 1.598(3) yes
P179 . F181 2_675 1.572(4) yes
P179 . F180 . 1.598(3) yes
P179 . F181 . 1.572(4) yes
P179 . F182 . 1.599(3) yes
P183 . F184 . 1.576(4) yes
P183 . F185 . 1.590(4) yes
P183 . F186 . 1.600(4) yes
P183 . F187 . 1.562(4) yes
P183 . F188 . 1.598(5) yes
P183 . F189 . 1.568(5) yes
P190 . F191 . 1.573(5) yes
P190 . F192 . 1.579(4) yes
P190 . F193 . 1.583(5) yes
P190 . F194 . 1.539(5) yes
P190 . F195 . 1.545(5) yes
P190 . F196 . 1.594(6) yes
P197 . F198 . 1.558(5) yes
P197 . F199 . 1.547(6) yes
P197 . F200 . 1.531(5) yes
P197 . F201 . 1.526(5) yes
P197 . F202 . 1.576(6) yes
P197 . F203 . 1.553(7) yes
F204 . C205 . 1.234(6) yes
C205 . C206 . 1.477(8) yes
C205 . C207 . 1.470(8) yes
C206 . H2061 . 0.951 no
C206 . H2063 . 0.947 no
C206 . H2062 . 0.950 no
C207 . H2071 . 0.951 no
C207 . H2072 . 0.952 no
C207 . H2073 . 0.966 no
O208 . H2082 . 0.815(19) no
O208 . H2081 . 0.816(19) no
O209 . C210 . 1.215(6) yes
C210 . C211 . 1.495(8) yes
C210 . C212 . 1.480(7) yes
C211 . H2113 . 0.956 no
C211 . H2112 . 0.965 no
C211 . H2111 . 0.949 no
C212 . H2121 . 0.944 no
C212 . H2123 . 0.945 no
C212 . H2122 . 0.943 no
O213 . C214 . 1.204(6) yes
C214 . C215 . 1.497(8) yes
C214 . C216 . 1.480(8) yes
C215 . H2151 . 0.953 no
C215 . H2153 . 0.950 no
C215 . H2152 . 0.948 no
C216 . H2161 . 0.951 no
C216 . H2162 . 0.955 no
C216 . H2163 . 0.955 no
O217 . H2171 . 0.821(19) no
O217 . H2172 . 0.823(19) no
O218 . C219 . 1.205(6) yes
C219 . C220 . 1.475(8) yes
C219 . C221 . 1.492(8) yes
C220 . H2202 . 0.968 no
C220 . H2201 . 0.964 no
C220 . H2203 . 0.965 no
C221 . H2212 . 0.965 no
C221 . H2211 . 0.965 no
C221 . H2213 . 0.951 no
O222 . C223 . 1.208(7) yes
C223 . C224 . 1.478(9) yes
C223 . C225 . 1.484(10) yes
C224 . H2243 . 0.960 no
C224 . H2242 . 0.960 no
C224 . H2241 . 0.950 no
C225 . H2253 . 0.956 no
C225 . H2252 . 0.959 no
C225 . H2251 . 0.950 no
O226 . C227 . 1.197(7) yes
C227 . C228 . 1.458(9) yes
C227 . C229 . 1.489(11) yes
C228 . H2281 . 0.963 no
C228 . H2283 . 0.959 no
C228 . H2282 . 0.957 no
C229 . H2291 . 0.954 no
C229 . H2293 . 0.949 no
C229 . H2292 . 0.959 no
O230 . C231 . 1.208(6) yes
C231 . C232 . 1.490(9) yes
C231 . C233 . 1.482(9) yes
C232 . H2321 . 0.955 no
C232 . H2322 . 0.961 no
C232 . H2323 . 0.950 no
C233 . H2332 . 0.962 no
C233 . H2331 . 0.963 no
C233 . H2333 . 0.962 no
O234 . C235 . 1.159(9) yes
C235 . C236 . 1.520(13) yes
C235 . C237 . 1.503(13) yes
C236 . H2362 . 0.966 no
C236 . H2361 . 0.955 no
C236 . H2363 . 0.961 no
C237 . H2371 . 0.966 no
C237 . H2373 . 0.964 no
C237 . H2372 . 0.962 no
O238 . H2381 . 0.816(19) no
O238 . H2382 . 0.805(19) no
O239 . C240 . 1.367(13) yes
C240 . C241 . 1.491(2) yes
C240 . C242 . 1.454(11) yes
C241 . H2411 . 0.929 no
C241 . H2412 . 0.930 no
C241 . H2413 . 0.932 no
C242 . H2421 . 0.960 no
C242 . H2422 . 0.963 no
C242 . H2423 . 0.969 no
O243 . C244 . 1.181(13) yes
C244 . C245 . 1.465(8) yes
C244 . C246 . 1.442(16) yes
C245 . H2452 . 0.957 no
C245 . H2451 . 0.957 no
C245 . H2453 . 0.958 no
C246 . H2462 . 0.962 no
C246 . H2461 . 0.962 no
C246 . H2463 . 0.958 no
O247 . C248 . 1.095(14) yes
C248 . C249 . 1.497(2) yes
C248 . C250 . 1.4977(19) yes
C249 . H2493 . 0.961 no
C249 . H2492 . 0.958 no
C249 . H2491 . 0.962 no
C250 . H2503 . 0.956 no
C250 . H2502 . 0.961 no
C250 . H2501 . 0.964 no
C251 . C252 . 1.447(9) yes
C251 . H2512 . 0.969 no
C251 . H2511 . 0.969 no
C252 . H2521 . 0.967 no
C252 . H2522 . 0.976 no
C252 . C253 . 1.523(9) yes
C253 . C254 . 1.466(9) yes
C253 . H2532 . 0.972 no
C253 . H2531 . 0.966 no
C254 . H2542 . 0.962 no
C254 . H2541 . 0.955 no
C254 . H2543 . 0.963 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N71 2_676 Pd1 . N34 2_676 87.07(14) yes
N71 2_676 Pd1 . N2 . 93.26(14) yes
N34 2_676 Pd1 . N2 . 176.57(14) yes
N71 2_676 Pd1 . N42 . 174.80(14) yes
N34 2_676 Pd1 . N42 . 92.71(14) yes
N2 . Pd1 . N42 . 86.66(14) yes
Pd1 . N2 . C3 . 122.4(3) yes
Pd1 . N2 . C41 . 117.7(3) yes
C3 . N2 . C41 . 119.3(4) yes
N2 . C3 . C4 . 121.0(4) yes
N2 . C3 . H31 . 118.7 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . N5 . 124.6(4) yes
C3 . C4 . C36 . 119.0(4) yes
N5 . C4 . C36 . 116.3(4) yes
C4 . N5 . C6 . 127.9(4) yes
C4 . N5 . H51 . 115.1(14) no
C6 . N5 . H51 . 116.5(13) no
N5 . C6 . O7 . 122.4(4) yes
N5 . C6 . N8 . 114.5(4) yes
O7 . C6 . N8 . 123.0(4) yes
C6 . N8 . C9 . 124.8(4) yes
C6 . N8 . H81 . 116.8(14) no
C9 . N8 . H81 . 116.7(14) no
N8 . C9 . C10 . 118.4(4) yes
N8 . C9 . C14 . 121.6(4) yes
C10 . C9 . C14 . 119.9(4) yes
C9 . C10 . C11 . 120.8(4) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 120.4(4) yes
C10 . C11 . H111 . 119.0 no
C12 . C11 . H111 . 120.7 no
C11 . C12 . C13 . 121.0(4) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 118.8(4) yes
C12 . C13 . C18 . 122.8(4) yes
C14 . C13 . C18 . 118.4(4) yes
C9 . C14 . C13 . 119.1(4) yes
C9 . C14 . C15 . 122.0(4) yes
C13 . C14 . C15 . 118.9(4) yes
C14 . C15 . C16 . 121.0(5) yes
C14 . C15 . H151 . 119.5 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.7(5) yes
C15 . C16 . H161 . 119.1 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 120.8(4) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 119.6 no
C13 . C18 . C17 . 120.2(4) yes
C13 . C18 . N19 . 118.5(4) yes
C17 . C18 . N19 . 121.3(4) yes
C18 . N19 . C20 . 124.4(4) yes
C18 . N19 . H191 . 117.8(14) no
C20 . N19 . H191 . 116.7(14) no
N19 . C20 . O21 . 123.7(5) yes
N19 . C20 . N22 . 112.3(4) yes
O21 . C20 . N22 . 123.9(4) yes
C20 . N22 . C23 . 125.5(4) yes
C20 . N22 . H221 . 116.9(14) no
C23 . N22 . H221 . 117.1(14) no
N22 . C23 . C24 . 116.3(4) yes
N22 . C23 . C35 . 126.1(4) yes
C24 . C23 . C35 . 117.6(4) yes
C23 . C24 . O25 . 114.8(4) yes
C23 . C24 . C32 . 119.8(4) yes
O25 . C24 . C32 . 125.4(4) yes
C24 . O25 . C26 . 119.2(4) yes
O25 . C26 . C27 . 105.8(4) yes
O25 . C26 . H262 . 111.3 no
C27 . C26 . H262 . 110.3 no
O25 . C26 . H261 . 110.5 no
C27 . C26 . H261 . 109.5 no
H262 . C26 . H261 . 109.5 no
C26 . C27 . C28 . 112.9(4) yes
C26 . C27 . H272 . 107.7 no
C28 . C27 . H272 . 108.5 no
C26 . C27 . H271 . 109.6 no
C28 . C27 . H271 . 109.3 no
H272 . C27 . H271 . 108.7 no
C27 . C28 . C29 . 114.4(5) yes
C27 . C28 . H281 . 108.0 no
C29 . C28 . H281 . 107.9 no
C27 . C28 . H282 . 109.0 no
C29 . C28 . H282 . 107.7 no
H281 . C28 . H282 . 109.8 no
C28 . C29 . C30 . 115.6(6) yes
C28 . C29 . H292 . 108.1 no
C30 . C29 . H292 . 106.7 no
C28 . C29 . H291 . 108.3 no
C30 . C29 . H291 . 108.1 no
H292 . C29 . H291 . 110.0 no
C29 . C30 . C31 . 115.1(8) yes
C29 . C30 . H302 . 107.0 no
C31 . C30 . H302 . 108.9 no
C29 . C30 . H301 . 108.1 no
C31 . C30 . H301 . 108.4 no
H302 . C30 . H301 . 109.3 no
C30 . C31 . H311 . 109.7 no
C30 . C31 . H313 . 110.1 no
H311 . C31 . H313 . 109.6 no
C30 . C31 . H312 . 109.2 no
H311 . C31 . H312 . 109.3 no
H313 . C31 . H312 . 109.0 no
C24 . C32 . C33 . 118.5(4) yes
C24 . C32 . H321 . 121.3 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . N34 . 122.3(4) yes
C32 . C33 . H331 . 119.6 no
N34 . C33 . H331 . 118.1 no
C33 . N34 . Pd1 2_676 118.9(3) yes
C33 . N34 . C35 . 119.8(4) yes
Pd1 2_676 N34 . C35 . 120.9(3) yes
C23 . C35 . N34 . 122.0(4) yes
C23 . C35 . H351 . 118.8 no
N34 . C35 . H351 . 119.2 no
C4 . C36 . O37 . 115.7(4) yes
C4 . C36 . C40 . 119.6(4) yes
O37 . C36 . C40 . 124.7(4) yes
C36 . O37 . C38 . 118.8(4) yes
O37 . C38 . C39 . 109.8(5) yes
O37 . C38 . H381 . 109.1 no
C39 . C38 . H381 . 107.8 no
O37 . C38 . H382 . 109.7 no
C39 . C38 . H382 . 110.3 no
H381 . C38 . H382 . 110.1 no
C38 . C39 . H392 . 108.8 no
C38 . C39 . H391 . 108.2 no
H392 . C39 . H391 . 108.8 no
C38 . C39 . C251 . 111.6(6) yes
H392 . C39 . C251 . 110.6 no
H391 . C39 . C251 . 108.8 no
C36 . C40 . C41 . 117.8(4) yes
C36 . C40 . H401 . 121.4 no
C41 . C40 . H401 . 120.8 no
C40 . C41 . N2 . 123.3(4) yes
C40 . C41 . H411 . 119.7 no
N2 . C41 . H411 . 117.0 no
Pd1 . N42 . C43 . 121.7(3) yes
Pd1 . N42 . C85 . 117.7(3) yes
C43 . N42 . C85 . 120.0(4) yes
N42 . C43 . C44 . 120.7(4) yes
N42 . C43 . H431 . 118.7 no
C44 . C43 . H431 . 120.5 no
C43 . C44 . N45 . 124.8(4) yes
C43 . C44 . C76 . 118.6(4) yes
N45 . C44 . C76 . 116.6(4) yes
C44 . N45 . C46 . 126.2(4) yes
C44 . N45 . H451 . 116.1(14) no
C46 . N45 . H451 . 116.6(14) no
N45 . C46 . O47 . 123.6(5) yes
N45 . C46 . N48 . 112.2(5) yes
O47 . C46 . N48 . 124.2(5) yes
C46 . N48 . C49 . 122.7(4) yes
C46 . N48 . H481 . 117.4(14) no
C49 . N48 . H481 . 116.5(14) no
N48 . C49 . C50 . 119.9(4) yes
N48 . C49 . C54 . 119.8(4) yes
C50 . C49 . C54 . 120.3(5) yes
C49 . C50 . C51 . 118.0(4) yes
C49 . C50 . C75 . 122.6(4) yes
C51 . C50 . C75 . 119.3(4) yes
C50 . C51 . C52 . 119.0(4) yes
C50 . C51 . C55 . 118.1(4) yes
C52 . C51 . C55 . 122.9(4) yes
C51 . C52 . C53 . 120.3(5) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 119.4 no
C52 . C53 . C54 . 121.5(5) yes
C52 . C53 . H531 . 118.5 no
C54 . C53 . H531 . 120.0 no
C49 . C54 . C53 . 120.8(5) yes
C49 . C54 . H541 . 119.4 no
C53 . C54 . H541 . 119.7 no
C51 . C55 . N56 . 116.6(4) yes
C51 . C55 . C73 . 121.1(4) yes
N56 . C55 . C73 . 122.3(4) yes
C55 . N56 . C57 . 126.5(4) yes
C55 . N56 . H561 . 117.2(13) no
C57 . N56 . H561 . 116.1(13) no
N56 . C57 . O58 . 125.7(4) yes
N56 . C57 . N59 . 112.6(4) yes
O58 . C57 . N59 . 121.6(4) yes
C57 . N59 . C60 . 125.0(4) yes
C57 . N59 . H591 . 117.9(13) no
C60 . N59 . H591 . 117.1(13) no
N59 . C60 . C61 . 116.4(4) yes
N59 . C60 . C72 . 125.1(4) yes
C61 . C60 . C72 . 118.4(4) yes
C60 . C61 . O62 . 115.4(4) yes
C60 . C61 . C69 . 118.6(4) yes
O62 . C61 . C69 . 126.0(4) yes
C61 . O62 . C63 . 118.5(4) yes
O62 . C63 . C64 . 107.9(4) yes
O62 . C63 . H631 . 109.5 no
C64 . C63 . H631 . 109.1 no
O62 . C63 . H632 . 110.9 no
C64 . C63 . H632 . 110.4 no
H631 . C63 . H632 . 109.2 no
C63 . C64 . C65 . 112.6(5) yes
C63 . C64 . H641 . 109.1 no
C65 . C64 . H641 . 109.0 no
C63 . C64 . H642 . 108.9 no
C65 . C64 . H642 . 108.6 no
H641 . C64 . H642 . 108.6 no
C64 . C65 . C66 . 113.3(6) yes
C64 . C65 . H651 . 108.6 no
C66 . C65 . H651 . 109.0 no
C64 . C65 . H652 . 108.1 no
C66 . C65 . H652 . 109.0 no
H651 . C65 . H652 . 108.8 no
C65 . C66 . C67 . 114.7(7) yes
C65 . C66 . H662 . 108.4 no
C67 . C66 . H662 . 108.2 no
C65 . C66 . H661 . 107.1 no
C67 . C66 . H661 . 109.5 no
H662 . C66 . H661 . 108.8 no
C66 . C67 . C68 . 113.0(9) yes
C66 . C67 . H672 . 108.6 no
C68 . C67 . H672 . 108.6 no
C66 . C67 . H671 . 108.7 no
C68 . C67 . H671 . 109.1 no
H672 . C67 . H671 . 108.6 no
C67 . C68 . H681 . 109.6 no
C67 . C68 . H682 . 109.3 no
H681 . C68 . H682 . 109.6 no
C67 . C68 . H683 . 109.4 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.4 no
C61 . C69 . C70 . 119.0(4) yes
C61 . C69 . H691 . 120.9 no
C70 . C69 . H691 . 120.1 no
C69 . C70 . N71 . 122.3(4) yes
C69 . C70 . H701 . 118.9 no
N71 . C70 . H701 . 118.8 no
C70 . N71 . Pd1 2_676 118.1(3) yes
C70 . N71 . C72 . 120.4(4) yes
Pd1 2_676 N71 . C72 . 121.3(3) yes
C60 . C72 . N71 . 121.3(4) yes
C60 . C72 . H721 . 119.1 no
N71 . C72 . H721 . 119.6 no
C55 . C73 . C74 . 119.8(5) yes
C55 . C73 . H731 . 120.2 no
C74 . C73 . H731 . 119.9 no
C73 . C74 . C75 . 121.3(5) yes
C73 . C74 . H741 . 118.4 no
C75 . C74 . H741 . 120.3 no
C50 . C75 . C74 . 120.2(5) yes
C50 . C75 . H751 . 119.8 no
C74 . C75 . H751 . 120.0 no
C44 . C76 . O77 . 115.5(4) yes
C44 . C76 . C84 . 119.2(4) yes
O77 . C76 . C84 . 125.3(4) yes
C76 . O77 . C78 . 118.0(4) yes
O77 . C78 . C79 . 107.9(4) yes
O77 . C78 . H781 . 109.6 no
C79 . C78 . H781 . 109.8 no
O77 . C78 . H782 . 108.8 no
C79 . C78 . H782 . 110.5 no
H781 . C78 . H782 . 110.2 no
C78 . C79 . C80 . 111.1(5) yes
C78 . C79 . H791 . 107.8 no
C80 . C79 . H791 . 109.0 no
C78 . C79 . H792 . 109.5 no
C80 . C79 . H792 . 109.0 no
H791 . C79 . H792 . 110.4 no
C79 . C80 . C81 . 112.5(6) yes
C79 . C80 . H801 . 109.6 no
C81 . C80 . H801 . 111.0 no
C79 . C80 . H802 . 108.6 no
C81 . C80 . H802 . 106.4 no
H801 . C80 . H802 . 108.6 no
C80 . C81 . C82 . 120.8(9) yes
C80 . C81 . H812 . 107.4 no
C82 . C81 . H812 . 108.8 no
C80 . C81 . H811 . 104.6 no
C82 . C81 . H811 . 105.3 no
H812 . C81 . H811 . 109.5 no
C81 . C82 . C83 . 108.3(10) yes
C81 . C82 . H821 . 111.3 no
C83 . C82 . H821 . 110.0 no
C81 . C82 . H822 . 109.3 no
C83 . C82 . H822 . 108.0 no
H821 . C82 . H822 . 110.0 no
C82 . C83 . H831 . 107.9 no
C82 . C83 . H832 . 108.7 no
H831 . C83 . H832 . 110.5 no
C82 . C83 . H833 . 108.5 no
H831 . C83 . H833 . 110.4 no
H832 . C83 . H833 . 110.8 no
C76 . C84 . C85 . 119.0(4) yes
C76 . C84 . H841 . 120.5 no
C85 . C84 . H841 . 120.5 no
C84 . C85 . N42 . 122.4(4) yes
C84 . C85 . H851 . 119.2 no
N42 . C85 . H851 . 118.4 no
N116 2_666 Pd86 . N161 2_666 92.59(15) yes
N116 2_666 Pd86 . N87 . 175.55(14) yes
N161 2_666 Pd86 . N87 . 87.04(14) yes
N116 2_666 Pd86 . N131 . 86.86(14) yes
N161 2_666 Pd86 . N131 . 176.96(14) yes
N87 . Pd86 . N131 . 93.28(14) yes
Pd86 . N87 . C88 . 120.7(3) yes
Pd86 . N87 . C130 . 118.7(3) yes
C88 . N87 . C130 . 119.7(4) yes
N87 . C88 . C89 . 120.9(4) yes
N87 . C88 . H881 . 119.4 no
C89 . C88 . H881 . 119.7 no
C88 . C89 . N90 . 124.1(4) yes
C88 . C89 . C121 . 118.6(4) yes
N90 . C89 . C121 . 117.0(4) yes
C89 . N90 . C91 . 126.3(4) yes
C89 . N90 . H901 . 115.7(13) no
C91 . N90 . H901 . 117.8(13) no
N90 . C91 . O92 . 123.5(4) yes
N90 . C91 . N93 . 113.6(4) yes
O92 . C91 . N93 . 122.9(4) yes
C91 . N93 . C94 . 122.8(4) yes
C91 . N93 . H931 . 117.0(14) no
C94 . N93 . H931 . 118.0(14) no
N93 . C94 . C95 . 120.5(4) yes
N93 . C94 . C99 . 118.0(4) yes
C95 . C94 . C99 . 121.4(4) yes
C94 . C95 . C96 . 117.8(4) yes
C94 . C95 . C120 . 123.3(4) yes
C96 . C95 . C120 . 118.9(4) yes
C95 . C96 . C97 . 119.4(4) yes
C95 . C96 . C100 . 118.8(4) yes
C97 . C96 . C100 . 121.8(4) yes
C96 . C97 . C98 . 121.0(4) yes
C96 . C97 . H971 . 120.2 no
C98 . C97 . H971 . 118.7 no
C97 . C98 . C99 . 120.1(4) yes
C97 . C98 . H981 . 119.6 no
C99 . C98 . H981 . 120.3 no
C98 . C99 . C94 . 120.3(4) yes
C98 . C99 . H991 . 119.5 no
C94 . C99 . H991 . 120.2 no
C96 . C100 . N101 . 117.7(4) yes
C96 . C100 . C118 . 119.3(4) yes
N101 . C100 . C118 . 123.0(4) yes
C100 . N101 . C102 . 125.1(4) yes
C100 . N101 . H1011 . 117.4(13) no
C102 . N101 . H1011 . 117.2(13) no
N101 . C102 . O103 . 125.9(4) yes
N101 . C102 . N104 . 111.0(4) yes
O103 . C102 . N104 . 123.1(4) yes
C102 . N104 . C105 . 125.5(4) yes
C102 . N104 . H1041 . 117.1(13) no
C105 . N104 . H1041 . 117.4(13) no
N104 . C105 . C106 . 116.9(4) yes
N104 . C105 . C117 . 125.9(4) yes
C106 . C105 . C117 . 117.2(4) yes
C105 . C106 . O107 . 114.1(4) yes
C105 . C106 . C114 . 119.4(4) yes
O107 . C106 . C114 . 126.5(4) yes
C106 . O107 . C108 . 118.0(4) yes
O107 . C108 . C109 . 105.7(4) yes
O107 . C108 . H1082 . 111.2 no
C109 . C108 . H1082 . 110.3 no
O107 . C108 . H1081 . 109.0 no
C109 . C108 . H1081 . 111.5 no
H1082 . C108 . H1081 . 109.2 no
C108 . C109 . C110 . 115.0(4) yes
C108 . C109 . H1091 . 108.0 no
C110 . C109 . H1091 . 107.4 no
C108 . C109 . H1092 . 108.1 no
C110 . C109 . H1092 . 108.9 no
H1091 . C109 . H1092 . 109.4 no
C109 . C110 . C111 . 115.4(5) yes
C109 . C110 . H1101 . 108.9 no
C111 . C110 . H1101 . 106.7 no
C109 . C110 . H1102 . 108.6 no
C111 . C110 . H1102 . 107.3 no
H1101 . C110 . H1102 . 109.8 no
C110 . C111 . C112 . 114.5(5) yes
C110 . C111 . H1112 . 107.6 no
C112 . C111 . H1112 . 108.7 no
C110 . C111 . H1111 . 107.8 no
C112 . C111 . H1111 . 109.3 no
H1112 . C111 . H1111 . 108.7 no
C111 . C112 . C113 . 114.8(6) yes
C111 . C112 . H1121 . 108.2 no
C113 . C112 . H1121 . 109.1 no
C111 . C112 . H1122 . 107.9 no
C113 . C112 . H1122 . 107.8 no
H1121 . C112 . H1122 . 109.0 no
C112 . C113 . H1131 . 110.6 no
C112 . C113 . H1132 . 109.1 no
H1131 . C113 . H1132 . 109.4 no
C112 . C113 . H1133 . 108.8 no
H1131 . C113 . H1133 . 109.4 no
H1132 . C113 . H1133 . 109.5 no
C106 . C114 . C115 . 119.7(4) yes
C106 . C114 . H1141 . 120.6 no
C115 . C114 . H1141 . 119.7 no
C114 . C115 . N116 . 121.6(4) yes
C114 . C115 . H1151 . 118.4 no
N116 . C115 . H1151 . 119.9 no
C115 . N116 . Pd86 2_666 117.9(3) yes
C115 . N116 . C117 . 120.3(4) yes
Pd86 2_666 N116 . C117 . 121.4(3) yes
C105 . C117 . N116 . 121.7(4) yes
C105 . C117 . H1171 . 119.5 no
N116 . C117 . H1171 . 118.8 no
C100 . C118 . C119 . 121.5(4) yes
C100 . C118 . H1181 . 118.5 no
C119 . C118 . H1181 . 120.0 no
C118 . C119 . C120 . 120.8(4) yes
C118 . C119 . H1191 . 119.6 no
C120 . C119 . H1191 . 119.6 no
C95 . C120 . C119 . 120.7(5) yes
C95 . C120 . H1201 . 118.5 no
C119 . C120 . H1201 . 120.8 no
C89 . C121 . O122 . 116.0(4) yes
C89 . C121 . C129 . 119.7(4) yes
O122 . C121 . C129 . 124.4(4) yes
C121 . O122 . C123 . 119.1(4) yes
O122 . C123 . C124 . 106.4(5) yes
O122 . C123 . H1232 . 109.6 no
C124 . C123 . H1232 . 110.7 no
O122 . C123 . H1231 . 110.0 no
C124 . C123 . H1231 . 111.7 no
H1232 . C123 . H1231 . 108.4 no
C123 . C124 . C125 . 114.8(6) yes
C123 . C124 . H1241 . 106.9 no
C125 . C124 . H1241 . 107.2 no
C123 . C124 . H1242 . 107.2 no
C125 . C124 . H1242 . 109.5 no
H1241 . C124 . H1242 . 111.3 no
C124 . C125 . C126 . 115.5(7) yes
C124 . C125 . H1251 . 109.0 no
C126 . C125 . H1251 . 105.9 no
C124 . C125 . H1252 . 109.1 no
C126 . C125 . H1252 . 108.1 no
H1251 . C125 . H1252 . 109.0 no
C125 . C126 . C127 . 113.7(7) yes
C125 . C126 . H1261 . 107.8 no
C127 . C126 . H1261 . 108.8 no
C125 . C126 . H1262 . 107.2 no
C127 . C126 . H1262 . 108.5 no
H1261 . C126 . H1262 . 111.0 no
C126 . C127 . C128 . 112.0(8) yes
C126 . C127 . H1271 . 108.5 no
C128 . C127 . H1271 . 108.3 no
C126 . C127 . H1272 . 109.1 no
C128 . C127 . H1272 . 109.4 no
H1271 . C127 . H1272 . 109.5 no
C127 . C128 . H1281 . 109.7 no
C127 . C128 . H1283 . 109.8 no
H1281 . C128 . H1283 . 109.1 no
C127 . C128 . H1282 . 109.9 no
H1281 . C128 . H1282 . 108.7 no
H1283 . C128 . H1282 . 109.6 no
C121 . C129 . C130 . 118.3(4) yes
C121 . C129 . H1291 . 120.7 no
C130 . C129 . H1291 . 121.1 no
C129 . C130 . N87 . 122.9(4) yes
C129 . C130 . H1301 . 118.4 no
N87 . C130 . H1301 . 118.8 no
Pd86 . N131 . C132 . 119.8(3) yes
Pd86 . N131 . C143 . 120.4(3) yes
C132 . N131 . C143 . 118.8(4) yes
N131 . C132 . C133 . 123.2(4) yes
N131 . C132 . H1321 . 117.8 no
C133 . C132 . H1321 . 119.0 no
C132 . C133 . C134 . 118.4(4) yes
C132 . C133 . H1331 . 120.4 no
C134 . C133 . H1331 . 121.2 no
C133 . C134 . O135 . 125.6(4) yes
C133 . C134 . C142 . 119.1(4) yes
O135 . C134 . C142 . 115.3(4) yes
C134 . O135 . C136 . 118.4(4) yes
O135 . C136 . C137 . 105.9(4) yes
O135 . C136 . H1361 . 109.4 no
C137 . C136 . H1361 . 110.0 no
O135 . C136 . H1362 . 110.7 no
C137 . C136 . H1362 . 110.6 no
H1361 . C136 . H1362 . 110.1 no
C136 . C137 . C138 . 112.8(5) yes
C136 . C137 . H1371 . 108.5 no
C138 . C137 . H1371 . 108.8 no
C136 . C137 . H1372 . 108.1 no
C138 . C137 . H1372 . 108.8 no
H1371 . C137 . H1372 . 109.8 no
C137 . C138 . C139 . 110.2(6) yes
C137 . C138 . H1382 . 108.3 no
C139 . C138 . H1382 . 108.5 no
C137 . C138 . H1381 . 110.2 no
C139 . C138 . H1381 . 111.2 no
H1382 . C138 . H1381 . 108.3 no
C138 . C139 . C140 . 113.9(7) yes
C138 . C139 . H1391 . 108.0 no
C140 . C139 . H1391 . 108.1 no
C138 . C139 . H1392 . 109.6 no
C140 . C139 . H1392 . 108.3 no
H1391 . C139 . H1392 . 108.8 no
C139 . C140 . C141 . 112.5(8) yes
C139 . C140 . H1401 . 108.3 no
C141 . C140 . H1401 . 109.3 no
C139 . C140 . H1402 . 108.8 no
C141 . C140 . H1402 . 108.3 no
H1401 . C140 . H1402 . 109.6 no
C140 . C141 . H1413 . 110.6 no
C140 . C141 . H1411 . 109.0 no
H1413 . C141 . H1411 . 109.3 no
C140 . C141 . H1412 . 109.2 no
H1413 . C141 . H1412 . 109.8 no
H1411 . C141 . H1412 . 108.9 no
C134 . C142 . C143 . 118.6(4) yes
C134 . C142 . N144 . 117.8(4) yes
C143 . C142 . N144 . 123.5(4) yes
C142 . C143 . N131 . 121.9(4) yes
C142 . C143 . H1431 . 119.4 no
N131 . C143 . H1431 . 118.7 no
C142 . N144 . C145 . 124.5(4) yes
C142 . N144 . H1441 . 117.6(13) no
C145 . N144 . H1441 . 117.8(13) no
N144 . C145 . O146 . 123.4(4) yes
N144 . C145 . N147 . 111.4(4) yes
O146 . C145 . N147 . 125.2(5) yes
C145 . N147 . C148 . 127.2(4) yes
C145 . N147 . H1471 . 116.3(14) no
C148 . N147 . H1471 . 116.4(14) no
N147 . C148 . C149 . 116.5(4) yes
N147 . C148 . C153 . 123.6(4) yes
C149 . C148 . C153 . 119.9(4) yes
C148 . C149 . C150 . 118.5(4) yes
C148 . C149 . C174 . 122.4(4) yes
C150 . C149 . C174 . 119.1(4) yes
C149 . C150 . C151 . 119.3(4) yes
C149 . C150 . C154 . 119.0(4) yes
C151 . C150 . C154 . 121.7(4) yes
C150 . C151 . C152 . 119.7(4) yes
C150 . C151 . H1511 . 119.9 no
C152 . C151 . H1511 . 120.4 no
C151 . C152 . C153 . 121.4(5) yes
C151 . C152 . H1521 . 120.1 no
C153 . C152 . H1521 . 118.5 no
C152 . C153 . C148 . 121.2(5) yes
C152 . C153 . H1531 . 120.1 no
C148 . C153 . H1531 . 118.7 no
C150 . C154 . N155 . 119.6(4) yes
C150 . C154 . C172 . 120.2(5) yes
N155 . C154 . C172 . 120.1(4) yes
C154 . N155 . C156 . 122.5(4) yes
C154 . N155 . H1551 . 118.6(13) no
C156 . N155 . H1551 . 118.9(13) no
N155 . C156 . O157 . 125.3(5) yes
N155 . C156 . N158 . 111.0(4) yes
O157 . C156 . N158 . 123.7(4) yes
C156 . N158 . C159 . 127.4(4) yes
C156 . N158 . H1581 . 115.8(14) no
C159 . N158 . H1581 . 116.1(14) no
N158 . C159 . C160 . 125.0(4) yes
N158 . C159 . C164 . 116.6(4) yes
C160 . C159 . C164 . 118.4(4) yes
C159 . C160 . N161 . 120.8(4) yes
C159 . C160 . H1601 . 119.3 no
N161 . C160 . H1601 . 119.9 no
C160 . N161 . Pd86 2_666 121.4(3) yes
C160 . N161 . C162 . 120.4(4) yes
Pd86 2_666 N161 . C162 . 117.6(3) yes
N161 . C162 . C163 . 122.1(4) yes
N161 . C162 . H1621 . 118.1 no
C163 . C162 . H1621 . 119.7 no
C162 . C163 . C164 . 119.0(5) yes
C162 . C163 . H1631 . 121.3 no
C164 . C163 . H1631 . 119.7 no
C159 . C164 . C163 . 119.3(5) yes
C159 . C164 . O165 . 114.7(5) yes
C163 . C164 . O165 . 126.0(5) yes
C164 . O165 . C166 . 118.0(4) yes
O165 . C166 . C167 . 106.6(5) yes
O165 . C166 . H1661 . 110.2 no
C167 . C166 . H1661 . 109.7 no
O165 . C166 . H1662 . 109.2 no
C167 . C166 . H1662 . 109.9 no
H1661 . C166 . H1662 . 111.1 no
C166 . C167 . C168 . 112.7(6) yes
C166 . C167 . H1672 . 108.7 no
C168 . C167 . H1672 . 107.2 no
C166 . C167 . H1671 . 107.8 no
C168 . C167 . H1671 . 110.0 no
H1672 . C167 . H1671 . 110.5 no
C167 . C168 . C169 . 110.7(7) yes
C167 . C168 . H1682 . 107.6 no
C169 . C168 . H1682 . 108.5 no
C167 . C168 . H1681 . 110.3 no
C169 . C168 . H1681 . 109.9 no
H1682 . C168 . H1681 . 109.8 no
C168 . C169 . C170 . 114.3(10) yes
C168 . C169 . H1691 . 108.5 no
C170 . C169 . H1691 . 107.6 no
C168 . C169 . H1692 . 107.8 no
C170 . C169 . H1692 . 108.2 no
H1691 . C169 . H1692 . 110.5 no
C169 . C170 . C171 . 117.8(12) yes
C169 . C170 . H1701 . 107.6 no
C171 . C170 . H1701 . 106.9 no
C169 . C170 . H1702 . 107.1 no
C171 . C170 . H1702 . 107.8 no
H1701 . C170 . H1702 . 109.4 no
C170 . C171 . H1713 . 108.9 no
C170 . C171 . H1712 . 110.2 no
H1713 . C171 . H1712 . 110.5 no
C170 . C171 . H1711 . 108.8 no
H1713 . C171 . H1711 . 109.0 no
H1712 . C171 . H1711 . 109.5 no
C154 . C172 . C173 . 120.9(5) yes
C154 . C172 . H1721 . 119.6 no
C173 . C172 . H1721 . 119.4 no
C172 . C173 . C174 . 120.8(5) yes
C172 . C173 . H1731 . 119.5 no
C174 . C173 . H1731 . 119.7 no
C149 . C174 . C173 . 120.0(5) yes
C149 . C174 . H1741 . 119.3 no
C173 . C174 . H1741 . 120.6 no
F176 2_665 P175 . F178 2_665 90.16(16) yes
F176 2_665 P175 . F177 2_665 89.21(18) yes
F178 2_665 P175 . F177 2_665 90.3(2) yes
F176 2_665 P175 . F176 . 179.993 yes
F178 2_665 P175 . F176 . 89.84(16) yes
F177 2_665 P175 . F176 . 90.79(18) yes
F176 2_665 P175 . F177 . 90.79(18) yes
F178 2_665 P175 . F177 . 89.7(2) yes
F177 2_665 P175 . F177 . 179.993 yes
F176 . P175 . F177 . 89.21(18) yes
F176 2_665 P175 . F178 . 89.84(16) yes
F178 2_665 P175 . F178 . 179.993 yes
F177 2_665 P175 . F178 . 89.7(2) yes
F176 . P175 . F178 . 90.16(16) yes
F177 . P175 . F178 . 90.3(2) yes
F182 2_675 P179 . F180 2_675 90.04(16) yes
F182 2_675 P179 . F181 2_675 90.4(2) yes
F180 2_675 P179 . F181 2_675 89.3(2) yes
F182 2_675 P179 . F180 . 89.96(16) yes
F180 2_675 P179 . F180 . 179.993 yes
F181 2_675 P179 . F180 . 90.7(2) yes
F182 2_675 P179 . F181 . 89.6(2) yes
F180 2_675 P179 . F181 . 90.7(2) yes
F181 2_675 P179 . F181 . 179.993 yes
F180 . P179 . F181 . 89.3(2) yes
F182 2_675 P179 . F182 . 179.993 yes
F180 2_675 P179 . F182 . 89.96(16) yes
F181 2_675 P179 . F182 . 89.6(2) yes
F180 . P179 . F182 . 90.04(16) yes
F181 . P179 . F182 . 90.4(2) yes
F184 . P183 . F185 . 92.1(3) yes
F184 . P183 . F186 . 179.3(3) yes
F185 . P183 . F186 . 88.4(2) yes
F184 . P183 . F187 . 90.5(3) yes
F185 . P183 . F187 . 177.4(3) yes
F186 . P183 . F187 . 88.9(2) yes
F184 . P183 . F188 . 91.3(3) yes
F185 . P183 . F188 . 86.7(3) yes
F186 . P183 . F188 . 88.2(2) yes
F187 . P183 . F188 . 93.0(3) yes
F184 . P183 . F189 . 90.7(3) yes
F185 . P183 . F189 . 89.7(3) yes
F186 . P183 . F189 . 89.8(3) yes
F187 . P183 . F189 . 90.4(3) yes
F188 . P183 . F189 . 176.0(3) yes
F191 . P190 . F192 . 179.8(4) yes
F191 . P190 . F193 . 91.2(4) yes
F192 . P190 . F193 . 89.1(3) yes
F191 . P190 . F194 . 90.2(4) yes
F192 . P190 . F194 . 89.5(3) yes
F193 . P190 . F194 . 175.7(4) yes
F191 . P190 . F195 . 88.6(3) yes
F192 . P190 . F195 . 91.3(3) yes
F193 . P190 . F195 . 87.5(3) yes
F194 . P190 . F195 . 96.6(4) yes
F191 . P190 . F196 . 91.3(3) yes
F192 . P190 . F196 . 88.8(3) yes
F193 . P190 . F196 . 85.8(4) yes
F194 . P190 . F196 . 90.1(4) yes
F195 . P190 . F196 . 173.3(4) yes
F198 . P197 . F199 . 87.4(4) yes
F198 . P197 . F200 . 90.1(3) yes
F199 . P197 . F200 . 91.0(4) yes
F198 . P197 . F201 . 92.5(3) yes
F199 . P197 . F201 . 174.4(5) yes
F200 . P197 . F201 . 94.6(4) yes
F198 . P197 . F202 . 176.8(4) yes
F199 . P197 . F202 . 90.6(4) yes
F200 . P197 . F202 . 92.5(4) yes
F201 . P197 . F202 . 89.3(3) yes
F198 . P197 . F203 . 91.1(4) yes
F199 . P197 . F203 . 93.0(6) yes
F200 . P197 . F203 . 175.8(5) yes
F201 . P197 . F203 . 81.3(5) yes
F202 . P197 . F203 . 86.5(4) yes
F204 . C205 . C206 . 120.8(5) yes
F204 . C205 . C207 . 120.8(5) yes
C206 . C205 . C207 . 118.4(5) yes
C205 . C206 . H2061 . 109.9 no
C205 . C206 . H2063 . 112.1 no
H2061 . C206 . H2063 . 108.3 no
C205 . C206 . H2062 . 110.7 no
H2061 . C206 . H2062 . 108.7 no
H2063 . C206 . H2062 . 107.1 no
C205 . C207 . H2071 . 110.2 no
C205 . C207 . H2072 . 111.0 no
H2071 . C207 . H2072 . 108.2 no
C205 . C207 . H2073 . 110.3 no
H2071 . C207 . H2073 . 109.1 no
H2072 . C207 . H2073 . 108.1 no
H2082 . O208 . H2081 . 98(6) no
O209 . C210 . C211 . 120.0(5) yes
O209 . C210 . C212 . 121.6(5) yes
C211 . C210 . C212 . 118.3(5) yes
C210 . C211 . H2113 . 111.3 no
C210 . C211 . H2112 . 109.0 no
H2113 . C211 . H2112 . 108.6 no
C210 . C211 . H2111 . 109.8 no
H2113 . C211 . H2111 . 109.2 no
H2112 . C211 . H2111 . 108.8 no
C210 . C212 . H2121 . 110.2 no
C210 . C212 . H2123 . 110.0 no
H2121 . C212 . H2123 . 108.2 no
C210 . C212 . H2122 . 111.0 no
H2121 . C212 . H2122 . 108.6 no
H2123 . C212 . H2122 . 108.7 no
O213 . C214 . C215 . 120.7(5) yes
O213 . C214 . C216 . 121.9(5) yes
C215 . C214 . C216 . 117.3(5) yes
C214 . C215 . H2151 . 111.6 no
C214 . C215 . H2153 . 111.4 no
H2151 . C215 . H2153 . 108.4 no
C214 . C215 . H2152 . 110.1 no
H2151 . C215 . H2152 . 106.4 no
H2153 . C215 . H2152 . 108.9 no
C214 . C216 . H2161 . 108.2 no
C214 . C216 . H2162 . 110.1 no
H2161 . C216 . H2162 . 108.9 no
C214 . C216 . H2163 . 110.5 no
H2161 . C216 . H2163 . 109.0 no
H2162 . C216 . H2163 . 110.0 no
H2171 . O217 . H2172 . 92(6) no
O218 . C219 . C220 . 122.2(5) yes
O218 . C219 . C221 . 121.3(5) yes
C220 . C219 . C221 . 116.5(5) yes
C219 . C220 . H2202 . 111.0 no
C219 . C220 . H2201 . 111.2 no
H2202 . C220 . H2201 . 108.8 no
C219 . C220 . H2203 . 110.8 no
H2202 . C220 . H2203 . 107.0 no
H2201 . C220 . H2203 . 107.9 no
C219 . C221 . H2212 . 110.8 no
C219 . C221 . H2211 . 111.2 no
H2212 . C221 . H2211 . 108.9 no
C219 . C221 . H2213 . 109.7 no
H2212 . C221 . H2213 . 108.2 no
H2211 . C221 . H2213 . 107.9 no
O222 . C223 . C224 . 120.5(6) yes
O222 . C223 . C225 . 122.2(6) yes
C224 . C223 . C225 . 117.3(6) yes
C223 . C224 . H2243 . 108.7 no
C223 . C224 . H2242 . 109.3 no
H2243 . C224 . H2242 . 109.6 no
C223 . C224 . H2241 . 109.9 no
H2243 . C224 . H2241 . 109.1 no
H2242 . C224 . H2241 . 110.1 no
C223 . C225 . H2253 . 109.7 no
C223 . C225 . H2252 . 108.8 no
H2253 . C225 . H2252 . 109.7 no
C223 . C225 . H2251 . 110.3 no
H2253 . C225 . H2251 . 109.0 no
H2252 . C225 . H2251 . 109.3 no
O226 . C227 . C228 . 120.3(7) yes
O226 . C227 . C229 . 120.5(6) yes
C228 . C227 . C229 . 119.2(7) yes
C227 . C228 . H2281 . 108.6 no
C227 . C228 . H2283 . 109.7 no
H2281 . C228 . H2283 . 109.2 no
C227 . C228 . H2282 . 110.3 no
H2281 . C228 . H2282 . 109.3 no
H2283 . C228 . H2282 . 109.7 no
C227 . C229 . H2291 . 110.5 no
C227 . C229 . H2293 . 109.0 no
H2291 . C229 . H2293 . 110.1 no
C227 . C229 . H2292 . 108.6 no
H2291 . C229 . H2292 . 109.0 no
H2293 . C229 . H2292 . 109.6 no
O230 . C231 . C232 . 122.8(6) yes
O230 . C231 . C233 . 121.4(5) yes
C232 . C231 . C233 . 115.8(5) yes
C231 . C232 . H2321 . 110.2 no
C231 . C232 . H2322 . 110.1 no
H2321 . C232 . H2322 . 108.7 no
C231 . C232 . H2323 . 110.9 no
H2321 . C232 . H2323 . 109.3 no
H2322 . C232 . H2323 . 107.5 no
C231 . C233 . H2332 . 110.4 no
C231 . C233 . H2331 . 108.6 no
H2332 . C233 . H2331 . 109.6 no
C231 . C233 . H2333 . 108.8 no
H2332 . C233 . H2333 . 110.0 no
H2331 . C233 . H2333 . 109.5 no
O234 . C235 . C236 . 123.3(9) yes
O234 . C235 . C237 . 123.2(9) yes
C236 . C235 . C237 . 113.0(8) yes
C235 . C236 . H2362 . 109.9 no
C235 . C236 . H2361 . 109.7 no
H2362 . C236 . H2361 . 109.2 no
C235 . C236 . H2363 . 110.3 no
H2362 . C236 . H2363 . 108.9 no
H2361 . C236 . H2363 . 108.8 no
C235 . C237 . H2371 . 110.1 no
C235 . C237 . H2373 . 110.3 no
H2371 . C237 . H2373 . 109.4 no
C235 . C237 . H2372 . 109.3 no
H2371 . C237 . H2372 . 109.0 no
H2373 . C237 . H2372 . 108.7 no
H2381 . O238 . H2382 . 108(3) no
O239 . C240 . C241 . 124.4(9) yes
O239 . C240 . C242 . 128.9(8) yes
C241 . C240 . C242 . 106.6(7) yes
C240 . C241 . H2411 . 103.7 no
C240 . C241 . H2412 . 107.8 no
H2411 . C241 . H2412 . 112.6 no
C240 . C241 . H2413 . 107.3 no
H2411 . C241 . H2413 . 113.0 no
H2412 . C241 . H2413 . 111.9 no
C240 . C242 . H2421 . 110.8 no
C240 . C242 . H2422 . 109.0 no
H2421 . C242 . H2422 . 109.8 no
C240 . C242 . H2423 . 108.6 no
H2421 . C242 . H2423 . 109.4 no
H2422 . C242 . H2423 . 109.2 no
O243 . C244 . C245 . 111.8(13) yes
O243 . C244 . C246 . 125.6(12) yes
C245 . C244 . C246 . 121.9(11) yes
C244 . C245 . H2452 . 109.1 no
C244 . C245 . H2451 . 106.1 no
H2452 . C245 . H2451 . 111.3 no
C244 . C245 . H2453 . 108.5 no
H2452 . C245 . H2453 . 111.3 no
H2451 . C245 . H2453 . 110.5 no
C244 . C246 . H2462 . 109.4 no
C244 . C246 . H2461 . 109.7 no
H2462 . C246 . H2461 . 108.7 no
C244 . C246 . H2463 . 110.7 no
H2462 . C246 . H2463 . 109.4 no
H2461 . C246 . H2463 . 109.0 no
O247 . C248 . C249 . 114.3(20) yes
O247 . C248 . C250 . 153(2) yes
C249 . C248 . C250 . 93.0(9) yes
C248 . C249 . H2493 . 108.6 no
C248 . C249 . H2492 . 108.1 no
H2493 . C249 . H2492 . 110.9 no
C248 . C249 . H2491 . 106.2 no
H2493 . C249 . H2491 . 111.2 no
H2492 . C249 . H2491 . 111.6 no
C248 . C250 . H2503 . 107.4 no
C248 . C250 . H2502 . 107.6 no
H2503 . C250 . H2502 . 110.3 no
C248 . C250 . H2501 . 108.6 no
H2503 . C250 . H2501 . 110.9 no
H2502 . C250 . H2501 . 111.8 no
C39 . C251 . C252 . 113.3(9) yes
C39 . C251 . H2512 . 110.2 no
C252 . C251 . H2512 . 106.8 no
C39 . C251 . H2511 . 110.2 no
C252 . C251 . H2511 . 106.4 no
H2512 . C251 . H2511 . 109.8 no
C251 . C252 . H2521 . 108.2 no
C251 . C252 . H2522 . 108.4 no
H2521 . C252 . H2522 . 109.4 no
C251 . C252 . C253 . 108.1(9) yes
H2521 . C252 . C253 . 111.2 no
H2522 . C252 . C253 . 111.4 no
C252 . C253 . C254 . 111.6(10) yes
C252 . C253 . H2532 . 109.6 no
C254 . C253 . H2532 . 107.9 no
C252 . C253 . H2531 . 109.8 no
C254 . C253 . H2531 . 108.1 no
H2532 . C253 . H2531 . 109.7 no
C253 . C254 . H2542 . 108.5 no
C253 . C254 . H2541 . 109.0 no
H2542 . C254 . H2541 . 110.2 no
C253 . C254 . H2543 . 108.0 no
H2542 . C254 . H2543 . 110.9 no
H2541 . C254 . H2543 . 110.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C35 . H351 . O21 . 120.68(14) 0.930 2.250 2.840(10) yes
N22 . H221 . O208 2_666 154(2) 0.849 2.259 3.046(10) yes
N19 . H191 . O208 2_666 161(2) 0.860 2.147 2.971(10) yes
C41 . H411 . O213 . 160.24(14) 0.934 2.468 3.361(10) yes
C3 . H31 . O218 . 143.22(13) 0.933 2.597 3.391(10) yes
C70 . H701 . O213 2_676 158.68(13) 0.944 2.461 3.358(10) yes
N59 . H591 . O226 2_676 150.1(18) 0.844 2.262 3.023(10) yes
N56 . H561 . O226 2_676 162(3) 0.861 2.023 2.853(10) yes
N48 . H481 . O230 . 159(2) 0.865 2.134 2.960(10) yes
N45 . H451 . O230 . 153(2) 0.861 2.289 3.082(10) yes
C85 . H851 . O213 . 158.33(14) 0.934 2.480 3.366(10) yes
C43 . H431 . O47 . 120.41(15) 0.922 2.241 2.822(10) yes
N104 . H1041 . O217 2_666 155.9(18) 0.848 2.207 3.001(10) yes
N101 . H1011 . O217 2_666 161(2) 0.851 2.100 2.918(10) yes
N93 . H931 . O238 1_545 167(2) 0.861 2.014 2.861(10) yes
N90 . H901 . O238 1_545 147.7(18) 0.846 2.426 3.174(10) yes
C88 . H881 . O92 . 121.47(13) 0.917 2.242 2.831(10) yes
C143 . H1431 . O209 . 145.42(14) 0.929 2.544 3.350(10) yes
C160 . H1601 . O157 . 120.82(15) 0.926 2.293 2.880(10) yes
N158 . H1581 . O222 2_666 145(3) 0.845 2.557 3.285(10) yes
N155 . H1551 . O222 2_666 170(3) 0.852 2.062 2.904(10) yes
N147 . H1471 . O234 . 158(2) 0.854 2.082 2.893(10) yes
N144 . H1441 . O234 . 154(3) 0.854 2.111 2.901(10) yes
O208 . H2082 . O146 . 167(6) 0.815 2.130 2.930(10) yes
O208 . H2081 . O92 . 158(7) 0.816 1.985 2.758(10) yes
C211 . H2111 . O146 . 157.28(16) 0.949 2.480 3.375(10) yes
C212 . H2123 . O157 2_666 151.86(15) 0.945 2.386 3.250(10) yes
O217 . H2171 . O7 . 156(6) 0.821 1.972 2.744(10) yes
O217 . H2172 . O58 2_676 175(6) 0.823 2.039 2.859(10) yes
C220 . H2203 . O58 2_676 163.79(16) 0.965 2.406 3.343(10) yes
C221 . H2211 . O47 . 128.44(19) 0.965 2.453 3.144(10) yes
C233 . H2333 . C241 . 154.3(2) 0.962 2.474 3.367(10) yes
C249 . H2493 . O238 1_545 132.9(4) 0.961 1.916 2.664(10) yes
C249 . H2492 . N45 1_545 147.5(3) 0.958 2.541 3.389(10) yes
C241 . H2412 . N45 . 139.19(19) 0.930 2.542 3.302(10) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 0 2 x .
0 0 2 x .

_vrf_PLAT027_1                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      20.82 Degree
RESPONSE: Due of the very weak scattering power of the crystal it was decided 
to use a data collection strategy to 1.0 angstrom only.
;
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1571784'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE
#---------------------------------------------------------------
_cell_length_a                   19.2335(4)
_cell_length_b                   21.0093(5)
_cell_length_c                   23.2406(5)
_cell_angle_alpha                64.366(2)
_cell_angle_beta                 86.1457(17)
_cell_angle_gamma                65.272(2)
_cell_volume                     7615.89(18)
_cell_measurement_reflns_used    15417
_cell_measurement_theta_min      3.9250
_cell_measurement_theta_max      65.1750
_cell_oxdiff_length_a            19.2335(4)
_cell_oxdiff_length_b            21.0093(5)
_cell_oxdiff_length_c            23.2406(5)
_cell_oxdiff_angle_alpha         64.366(2)
_cell_oxdiff_angle_beta          86.1457(17)
_cell_oxdiff_angle_gamma         65.272(2)
_cell_oxdiff_volume              7615.9(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd 0.1215 3.9337 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C96 H94 N24 O12 Pd2 S4'
_chemical_formula_moiety         'C88 H70 N24 O8 Pd2, 4(C2 H6 O S)'
_chemical_compound_source        ?
_chemical_formula_weight         2117.04


_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.110
_exptl_absorpt_correction_T_min  0.70764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_crystal_density_diffrn    0.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    2.804
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6525

_diffrn_measurement_device       Area
_diffrn_radiation_wavelength     1.54180
#montpellier_reflns_maxres is minimum d (highest resolution)
#where <I/sigI> <= 2.0
#(Z. Dauter, Acta Cryst. D55, 1703-1717, 1999)
_montpellier_reflns_maxres       0.85
_montpellier_reflns_completeness_maxres 95.17
_montpellier_reflns_redundancy_maxres 1.66

#montpellier_diffrn_reflns_class_completeness_shell is completeness in shell
#montpellier_diffrn_class_reflns_cumul_completeness is cumulative
#completeness to resolution of shell
#Note: completeness percentage takes into account the fact whether
#group is centrosymmetric or not
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_I/uI
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.85 1.2 32.14 0.017 98.3 98.34
1 1.85 1.47 2.5 22.17 0.032 99.6 98.95
2 1.47 1.28 2.5 16.40 0.040 100.0 99.29
3 1.28 1.17 2.3 11.94 0.055 99.9 99.45
4 1.17 1.08 1.6 9.10 0.055 99.4 99.45
5 1.08 1.02 1.5 7.53 0.066 99.3 99.42
6 1.02 0.97 1.4 6.30 0.080 98.9 99.35
7 0.97 0.93 1.3 5.61 0.088 98.2 99.21
8 0.93 0.89 1.2 4.75 0.116 95.3 98.76
9 0.89 0.85 1.1 4.35 0.124 71.8 95.17
#End reflection statistics
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_diffrn_orient_matrix_UB_11      -0.0079286000
_diffrn_orient_matrix_UB_12      -0.0717085000
_diffrn_orient_matrix_UB_13      0.0039009000
_diffrn_orient_matrix_UB_21      -0.0367667000
_diffrn_orient_matrix_UB_22      -0.0086558000
_diffrn_orient_matrix_UB_23      0.0623277000
_diffrn_orient_matrix_UB_31      -0.0807141000
_diffrn_orient_matrix_UB_32      0.0540532000
_diffrn_orient_matrix_UB_33      -0.0401519000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  33.00   1.00   30.00    --  -40.95  38.00 -30.00   77
  2  ω    -50.00  33.00   1.00   30.00    --  -40.95  38.00  90.00   83
  3  ω    -66.00  22.00   1.00   30.00    --  -40.95  57.00-150.00   88
  4  ω     63.00 166.00   1.00   90.00    --   89.96  30.00 -90.00  103
  5  ω     64.00 163.00   1.00   90.00    --   89.96  45.00   0.00   99
  6  ω     17.00  98.00   1.00   90.00    --   89.96 -45.00   0.00   81
  7  ω     94.00 133.00   1.00   90.00    --   89.96 125.00 -60.00   39
  8  ω     34.00 123.00   1.00   90.00    --   89.96 -77.00-180.00   89
  9  ω     23.00 121.00   1.00   90.00    --   89.96-125.00-180.00   98
 10  ω     15.00 120.00   1.00   90.00    --   89.96 -77.00 -60.00  105
;
_diffrn_measurement_method       'ω scans'

_diffrn_ambient_temperature      150
_diffrn_reflns_number            24869
_reflns_number_total             24869
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0579
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 24869 
# Theoretical number of reflections is about 52263 


_diffrn_reflns_theta_min         3.546
_diffrn_reflns_theta_max         65.338
_diffrn_measured_fraction_theta_max 0.952

_diffrn_reflns_theta_full        65.338
_diffrn_measured_fraction_theta_full 0.952


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -22
_reflns_limit_h_max              22
_reflns_limit_k_min              -21
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   3.78
_oxford_diffrn_Wilson_scale      0.22

_atom_sites_solution_primary     iterative #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.09
_refine_diff_density_max         2.80


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         20197
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1243
_oxford_refine_ls_R_factor_ref   0.0654
_refine_ls_wR_factor_ref         0.0673
_refine_ls_goodness_of_fit_ref   1.1233
_refine_ls_shift/su_max          0.0018073
_refine_ls_shift/su_mean         0.0001900


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        24869
_refine_ls_R_factor_all          0.0759
_refine_ls_wR_factor_all         0.0744

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                20197
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_gt          0.0673

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 14.1 -4.01 10.6 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pd1 Pd 0.340734(16) 0.750040(16) 0.237661(13) 0.0432 1.0000 Uani . . . . . .
N2 N 0.34379(19) 0.85576(19) 0.20429(16) 0.0492 1.0000 Uani . . . . . .
C3 C 0.3189(4) 0.9001(3) 0.2343(3) 0.0811 1.0000 Uani . . . . . .
C4 C 0.3201(5) 0.9716(4) 0.2084(4) 0.1155 1.0000 Uani . . . . . .
C5 C 0.3464(4) 0.9984(3) 0.1511(3) 0.0894 1.0000 Uani . . . . . .
C6 C 0.3731(3) 0.9523(3) 0.1199(2) 0.0634 1.0000 Uani . . . . . .
C7 C 0.3709(3) 0.8804(3) 0.1480(2) 0.0563 1.0000 Uani . . . . . .
H71 H 0.3876 0.8491 0.1267 0.0678 1.0000 Uiso R . . . . .
N8 N 0.3976(3) 0.9812(3) 0.0600(2) 0.0753 1.0000 Uani . . . . . .
C9 C 0.4364(3) 0.9383(4) 0.0270(3) 0.0728 1.0000 Uani . . . . . .
O10 O 0.4684(2) 0.8667(2) 0.05380(18) 0.0811 1.0000 Uani . . . . . .
N11 N 0.4347(3) 0.9831(3) -0.0360(2) 0.0810 1.0000 Uani . . . . . .
C12 C 0.4641(4) 0.9538(4) -0.0808(3) 0.0733 1.0000 Uani . . . . . .
C13 C 0.4133(4) 0.9858(3) -0.1386(3) 0.0747 1.0000 Uani . . . . . .
C14 C 0.4434(4) 0.9574(4) -0.1858(3) 0.0779 1.0000 Uani . . . . . .
C15 C 0.5207(4) 0.8979(4) -0.1720(3) 0.0865 1.0000 Uani . . . . . .
C16 C 0.5650(4) 0.8693(4) -0.1166(3) 0.0838 1.0000 Uani . . . . . .
C17 C 0.5368(4) 0.8975(4) -0.0706(3) 0.0826 1.0000 Uani . . . . . .
H171 H 0.5681 0.8768 -0.0322 0.0988 1.0000 Uiso R . . . . .
H161 H 0.6155 0.8301 -0.1083 0.1008 1.0000 Uiso R . . . . .
H151 H 0.5408 0.8790 -0.2019 0.1038 1.0000 Uiso R . . . . .
C18 C 0.3944(4) 0.9874(4) -0.2417(3) 0.0899 1.0000 Uani . . . . . .
N19 N 0.4257(3) 0.9621(4) -0.2891(3) 0.1031 1.0000 Uani . . . . . .
C20 C 0.3862(4) 0.9479(4) -0.3261(3) 0.0849 1.0000 Uani . . . . . .
O21 O 0.3228(3) 0.9503(3) -0.31929(19) 0.0871 1.0000 Uani . . . . . .
N22 N 0.4302(3) 0.9268(3) -0.3697(2) 0.0867 1.0000 Uani . . . . . .
C23 C 0.4103(4) 0.8996(4) -0.4080(3) 0.0854 1.0000 Uani . . . . . .
C24 C 0.3567(3) 0.8693(3) -0.3954(2) 0.0667 1.0000 Uani . . . . . .
N25 N 0.3401(3) 0.8412(3) -0.43217(18) 0.0773 1.0000 Uani . . . . . .
Pd26 Pd 0.26197(2) 0.797212(19) -0.410670(14) 0.0586 1.0000 Uani . . . . . .
N27 N 0.1837(2) 0.7524(2) -0.39215(16) 0.0575 1.0000 Uani . . . . . .
C28 C 0.1669(3) 0.7199(3) -0.3324(2) 0.0599 1.0000 Uani . . . . . .
C29 C 0.1111(3) 0.6913(3) -0.3199(2) 0.0594 1.0000 Uani . . . . . .
N30 N 0.0909(2) 0.6592(2) -0.25925(18) 0.0673 1.0000 Uani . . . . . .
C31 C 0.1405(3) 0.6195(3) -0.2021(2) 0.0577 1.0000 Uani . . . . . .
O32 O 0.20551(17) 0.6141(2) -0.19984(15) 0.0678 1.0000 Uani . . . . . .
N33 N 0.1088(2) 0.5883(3) -0.14945(18) 0.0668 1.0000 Uani . . . . . .
C34 C 0.1513(3) 0.5489(3) -0.0860(2) 0.0594 1.0000 Uani . . . . . .
C35 C 0.1480(3) 0.5954(3) -0.0548(2) 0.0599 1.0000 Uani . . . . . .
C36 C 0.1915(3) 0.5565(3) 0.0077(2) 0.0566 1.0000 Uani . . . . . .
C37 C 0.2329(3) 0.4741(3) 0.0362(2) 0.0578 1.0000 Uani . . . . . .
C38 C 0.2315(3) 0.4317(3) 0.0051(2) 0.0661 1.0000 Uani . . . . . .
C39 C 0.1907(3) 0.4697(3) -0.0568(2) 0.0652 1.0000 Uani . . . . . .
H391 H 0.1913 0.4404 -0.0781 0.0786 1.0000 Uiso R . . . . .
H381 H 0.2579 0.3774 0.0247 0.0792 1.0000 Uiso R . . . . .
H371 H 0.2605 0.4477 0.0774 0.0691 1.0000 Uiso R . . . . .
C40 C 0.1902(3) 0.6028(3) 0.0387(2) 0.0639 1.0000 Uani . . . . . .
N41 N 0.2361(3) 0.5634(2) 0.0982(2) 0.0712 1.0000 Uani . . . . . .
C42 C 0.2496(3) 0.5965(3) 0.1332(2) 0.0595 1.0000 Uani . . . . . .
O43 O 0.2202(2) 0.66628(19) 0.11828(17) 0.0728 1.0000 Uani . . . . . .
N44 N 0.3003(3) 0.5417(2) 0.1889(2) 0.0787 1.0000 Uani . . . . . .
C45 C 0.3182(3) 0.5597(3) 0.2365(2) 0.0604 1.0000 Uani . . . . . .
C46 C 0.3204(2) 0.6297(2) 0.2209(2) 0.0534 1.0000 Uani . . . . . .
N47 N 0.33893(18) 0.64448(19) 0.26699(16) 0.0479 1.0000 Uani . . . . . .
C48 C 0.3560(3) 0.5921(3) 0.3292(2) 0.0580 1.0000 Uani . . . . . .
C49 C 0.3561(3) 0.5208(3) 0.3470(2) 0.0662 1.0000 Uani . . . . . .
C50 C 0.3359(3) 0.5044(3) 0.3010(2) 0.0692 1.0000 Uani . . . . . .
H501 H 0.3348 0.4568 0.3125 0.0831 1.0000 Uiso R . . . . .
H491 H 0.3694 0.4843 0.3894 0.0791 1.0000 Uiso R . . . . .
H481 H 0.3693 0.6035 0.3607 0.0696 1.0000 Uiso R . . . . .
H461 H 0.3089 0.6681 0.1788 0.0640 1.0000 Uiso R . . . . .
C51 C 0.1451(3) 0.6823(3) 0.0096(3) 0.0786 1.0000 Uani . . . . . .
C52 C 0.1010(4) 0.7184(3) -0.0516(3) 0.0852 1.0000 Uani . . . . . .
C53 C 0.1030(3) 0.6767(3) -0.0833(3) 0.0737 1.0000 Uani . . . . . .
H531 H 0.0752 0.7016 -0.1240 0.0880 1.0000 Uiso R . . . . .
H521 H 0.0705 0.7722 -0.0707 0.1019 1.0000 Uiso R . . . . .
H511 H 0.1436 0.7126 0.0302 0.0943 1.0000 Uiso R . . . . .
C54 C 0.0724(3) 0.6968(3) -0.3720(2) 0.0703 1.0000 Uani . . . . . .
C55 C 0.0900(3) 0.7309(3) -0.4328(3) 0.0793 1.0000 Uani . . . . . .
C56 C 0.1467(3) 0.7570(3) -0.4418(2) 0.0698 1.0000 Uani . . . . . .
H561 H 0.1596 0.7781 -0.4830 0.0841 1.0000 Uiso R . . . . .
H551 H 0.0640 0.7362 -0.4680 0.0948 1.0000 Uiso R . . . . .
H541 H 0.0357 0.6775 -0.3657 0.0837 1.0000 Uiso R . . . . .
H281 H 0.1923 0.7177 -0.2988 0.0718 1.0000 Uiso R . . . . .
N57 N 0.1749(3) 0.9060(2) -0.45685(17) 0.0733 1.0000 Uani . . . . . .
C58 C 0.1630(4) 0.9494(3) -0.5214(2) 0.0869 1.0000 Uani . . . . . .
C59 C 0.1031(5) 1.0232(4) -0.5486(3) 0.1080 1.0000 Uani . . . . . .
C60 C 0.0557(5) 1.0542(3) -0.5123(3) 0.1050 1.0000 Uani . . . . . .
C61 C 0.0670(4) 1.0086(3) -0.4457(2) 0.0848 1.0000 Uani . . . . . .
C62 C 0.1271(3) 0.9347(3) -0.4200(2) 0.0702 1.0000 Uani . . . . . .
H621 H 0.1351 0.9037 -0.3753 0.0840 1.0000 Uiso R . . . . .
N63 N 0.0176(3) 1.0387(3) -0.4076(2) 0.0871 1.0000 Uani . . . . . .
C64 C 0.0083(3) 0.9957(3) -0.3451(3) 0.0801 1.0000 Uani . . . . . .
O65 O 0.0373(2) 0.9249(2) -0.31897(19) 0.0904 1.0000 Uani . . . . . .
N66 N -0.0384(3) 1.0401(3) -0.3175(2) 0.0912 1.0000 Uani . . . . . .
C67 C -0.0436(4) 1.0072(3) -0.2500(3) 0.0841 1.0000 Uani . . . . . .
C68 C 0.0165(3) 0.9913(3) -0.2061(2) 0.0691 1.0000 Uani . . . . . .
C69 C 0.0097(3) 0.9602(3) -0.1391(2) 0.0643 1.0000 Uani . . . . . .
C70 C 0.0681(3) 0.9477(3) -0.0951(2) 0.0626 1.0000 Uani . . . . . .
N71 N 0.0592(2) 0.9196(2) -0.03020(18) 0.0652 1.0000 Uani . . . . . .
C72 C 0.1091(3) 0.8978(3) 0.0211(2) 0.0682 1.0000 Uani . . . . . .
O73 O 0.1744(2) 0.8920(3) 0.01759(18) 0.1175 1.0000 Uani . . . . . .
N74 N 0.0782(2) 0.8804(2) 0.07765(17) 0.0631 1.0000 Uani . . . . . .
C75 C 0.1144(2) 0.8518(2) 0.1393(2) 0.0500 1.0000 Uani . . . . . .
C76 C 0.1931(2) 0.8281(2) 0.1546(2) 0.0491 1.0000 Uani . . . . . .
N77 N 0.22425(19) 0.79923(18) 0.21502(15) 0.0466 1.0000 Uani . . . . . .
C78 C 0.1810(2) 0.7930(3) 0.2628(2) 0.0555 1.0000 Uani . . . . . .
C79 C 0.1032(3) 0.8154(3) 0.2505(2) 0.0671 1.0000 Uani . . . . . .
C80 C 0.0696(3) 0.8443(3) 0.1887(2) 0.0604 1.0000 Uani . . . . . .
H801 H 0.0172 0.8589 0.1807 0.0729 1.0000 Uiso R . . . . .
H791 H 0.0740 0.8107 0.2838 0.0808 1.0000 Uiso R . . . . .
H781 H 0.2040 0.7742 0.3048 0.0674 1.0000 Uiso R . . . . .
H761 H 0.2237 0.8324 0.1216 0.0593 1.0000 Uiso R . . . . .
C81 C 0.1286(3) 0.9651(3) -0.1176(2) 0.0767 1.0000 Uani . . . . . .
C82 C 0.1331(3) 0.9965(3) -0.1847(3) 0.0834 1.0000 Uani . . . . . .
C83 C 0.0786(3) 1.0091(3) -0.2266(2) 0.0762 1.0000 Uani . . . . . .
H831 H 0.0823 1.0306 -0.2708 0.0916 1.0000 Uiso R . . . . .
H821 H 0.1740 1.0091 -0.1994 0.0996 1.0000 Uiso R . . . . .
H811 H 0.1662 0.9569 -0.0891 0.0920 1.0000 Uiso R . . . . .
C84 C -0.0546(3) 0.9441(4) -0.1204(3) 0.0862 1.0000 Uani . . . . . .
C85 C -0.1100(4) 0.9625(5) -0.1637(3) 0.1168 1.0000 Uani . . . . . .
C86 C -0.1057(4) 0.9924(5) -0.2297(3) 0.1030 1.0000 Uani . . . . . .
H861 H -0.1443 1.0024 -0.2584 0.1240 1.0000 Uiso R . . . . .
H851 H -0.1532 0.9549 -0.1494 0.1402 1.0000 Uiso R . . . . .
H841 H -0.0586 0.9204 -0.0771 0.1030 1.0000 Uiso R . . . . .
H601 H 0.0164 1.1050 -0.5315 0.1259 1.0000 Uiso R . . . . .
H591 H 0.0951 1.0526 -0.5931 0.1300 1.0000 Uiso R . . . . .
H581 H 0.1952 0.9291 -0.5469 0.1042 1.0000 Uiso R . . . . .
N87 N 0.3496(2) 0.6893(2) -0.36290(16) 0.0555 1.0000 Uani . . . . . .
C88 C 0.3824(3) 0.6680(3) -0.30511(18) 0.0543 1.0000 Uani . . . . . .
C89 C 0.4441(3) 0.5938(2) -0.27147(19) 0.0522 1.0000 Uani . . . . . .
N90 N 0.4791(2) 0.5682(2) -0.21035(17) 0.0628 1.0000 Uani . . . . . .
C91 C 0.4873(3) 0.6137(3) -0.1852(2) 0.0533 1.0000 Uani . . . . . .
O92 O 0.4661(2) 0.68377(18) -0.21579(15) 0.0646 1.0000 Uani . . . . . .
N93 N 0.5186(3) 0.5719(2) -0.12254(16) 0.0663 1.0000 Uani . . . . . .
C94 C 0.5371(3) 0.5976(3) -0.0812(2) 0.0553 1.0000 Uani . . . . . .
C95 C 0.5789(2) 0.5378(2) -0.01895(18) 0.0462 1.0000 Uani . . . . . .
C96 C 0.6080(2) 0.4576(2) -0.0019(2) 0.0524 1.0000 Uani . . . . . .
C97 C 0.6489(3) 0.4032(3) 0.0565(2) 0.0661 1.0000 Uani . . . . . .
C98 C 0.6605(2) 0.4245(3) 0.1032(2) 0.0576 1.0000 Uani . . . . . .
C99 C 0.6339(2) 0.5009(2) 0.08911(19) 0.0459 1.0000 Uani . . . . . .
C100 C 0.5938(2) 0.5611(2) 0.02648(19) 0.0460 1.0000 Uani . . . . . .
C101 C 0.5701(3) 0.6414(3) 0.0074(2) 0.0608 1.0000 Uani . . . . . .
C102 C 0.5322(3) 0.6962(3) -0.0524(2) 0.0683 1.0000 Uani . . . . . .
C103 C 0.5137(3) 0.6753(3) -0.0975(2) 0.0642 1.0000 Uani . . . . . .
H1031 H 0.4854 0.7143 -0.1372 0.0771 1.0000 Uiso R . . . . .
H1021 H 0.5175 0.7494 -0.0640 0.0817 1.0000 Uiso R . . . . .
H1011 H 0.5804 0.6571 0.0365 0.0728 1.0000 Uiso R . . . . .
N104 N 0.65087(18) 0.5210(2) 0.13584(16) 0.0502 1.0000 Uani . . . . . .
C105 C 0.5940(2) 0.5626(2) 0.16171(19) 0.0485 1.0000 Uani . . . . . .
O106 O 0.52400(16) 0.58497(17) 0.14632(14) 0.0561 1.0000 Uani . . . . . .
N107 N 0.62202(19) 0.5762(2) 0.20552(16) 0.0501 1.0000 Uani . . . . . .
C108 C 0.5772(2) 0.6132(2) 0.24179(18) 0.0475 1.0000 Uani . . . . . .
C109 C 0.4990(2) 0.6610(2) 0.22435(18) 0.0476 1.0000 Uani . . . . . .
N110 N 0.45676(19) 0.69383(19) 0.26166(15) 0.0481 1.0000 Uani . . . . . .
C111 C 0.4911(3) 0.6825(3) 0.3154(2) 0.0585 1.0000 Uani . . . . . .
C112 C 0.5698(3) 0.6392(3) 0.3330(2) 0.0642 1.0000 Uani . . . . . .
C113 C 0.6127(3) 0.6037(3) 0.2964(2) 0.0594 1.0000 Uani . . . . . .
H1131 H 0.6652 0.5737 0.3082 0.0709 1.0000 Uiso R . . . . .
H1121 H 0.5938 0.6332 0.3697 0.0769 1.0000 Uiso R . . . . .
H1111 H 0.4610 0.7035 0.3413 0.0699 1.0000 Uiso R . . . . .
H1091 H 0.4735 0.6721 0.1862 0.0570 1.0000 Uiso R . . . . .
H981 H 0.6876 0.3850 0.1441 0.0690 1.0000 Uiso R . . . . .
H971 H 0.6702 0.3499 0.0661 0.0790 1.0000 Uiso R . . . . .
H961 H 0.5990 0.4417 -0.0309 0.0629 1.0000 Uiso R . . . . .
C114 C 0.4667(3) 0.5418(3) -0.2982(2) 0.0569 1.0000 Uani . . . . . .
C115 C 0.4305(3) 0.5654(3) -0.3575(2) 0.0653 1.0000 Uani . . . . . .
C116 C 0.3723(3) 0.6388(3) -0.3889(2) 0.0658 1.0000 Uani . . . . . .
H1161 H 0.3476 0.6556 -0.4294 0.0790 1.0000 Uiso R . . . . .
H1151 H 0.4460 0.5312 -0.3761 0.0783 1.0000 Uiso R . . . . .
H1141 H 0.5058 0.4910 -0.2755 0.0677 1.0000 Uiso R . . . . .
H881 H 0.3637 0.7029 -0.2875 0.0652 1.0000 Uiso R . . . . .
C117 C 0.3761(7) 0.8420(7) -0.4820(4) 0.1751 1.0000 Uani . . . . . .
C118 C 0.4309(10) 0.8712(10) -0.4964(6) 0.2427 1.0000 Uani . . . . . .
C119 C 0.4490(7) 0.8989(7) -0.4589(4) 0.1621 1.0000 Uani . . . . . .
H1191 H 0.4872 0.9170 -0.4684 0.1949 1.0000 Uiso R . . . . .
H1171 H 0.3644 0.8235 -0.5078 0.2109 1.0000 Uiso R . . . . .
H241 H 0.3309 0.8675 -0.3596 0.0799 1.0000 Uiso R . . . . .
C120 C 0.3192(4) 1.0426(5) -0.2528(3) 0.0983 1.0000 Uani . . . . . .
C121 C 0.2906(4) 1.0696(4) -0.2057(3) 0.0941 1.0000 Uani . . . . . .
C122 C 0.3373(4) 1.0400(4) -0.1497(3) 0.0852 1.0000 Uani . . . . . .
H1221 H 0.3181 1.0569 -0.1189 0.1020 1.0000 Uiso R . . . . .
H1211 H 0.2395 1.1074 -0.2132 0.1128 1.0000 Uiso R . . . . .
H1201 H 0.2873 1.0622 -0.2907 0.1178 1.0000 Uiso R . . . . .
H51 H 0.3462 1.0477 0.1331 0.1070 1.0000 Uiso R . . . . .
H41 H 0.3026 1.0022 0.2303 0.1391 1.0000 Uiso R . . . . .
H31 H 0.3011 0.8820 0.2733 0.0972 1.0000 Uiso R . . . . .
S123 S 0.22163(7) 0.85192(7) 0.75231(5) 0.0628 1.0000 Uani . . . . . .
O124 O 0.2520(2) 0.80568(19) 0.71427(15) 0.0679 1.0000 Uani . . . . . .
C125 C 0.3006(3) 0.8187(3) 0.8094(3) 0.0807 1.0000 Uani . . . . . .
C126 C 0.1676(4) 0.8076(3) 0.8077(3) 0.0844 1.0000 Uani . . . . . .
S127 S 0.30742(10) 1.21984(9) -0.10374(7) 0.0844 1.0000 Uani . . . . . .
O128 O 0.3398(3) 1.1356(2) -0.05388(18) 0.0847 1.0000 Uani . . . . . .
C129 C 0.3428(4) 1.2684(3) -0.0757(3) 0.0833 1.0000 Uani . . . . . .
C130 C 0.3650(5) 1.2201(4) -0.1672(3) 0.1096 1.0000 Uani . . . . . .
S131 S 0.13846(12) 1.09872(18) -0.06155(10) 0.1298 1.0000 Uani . . . . . .
O132 O 0.0675(3) 1.0920(4) -0.0391(2) 0.1175 1.0000 Uani . . . . . .
C133 C 0.2080(4) 1.0478(7) 0.0067(4) 0.1415 1.0000 Uani . . . . . .
C134 C 0.1138(8) 1.1943(10) -0.0699(8) 0.2502 1.0000 Uani . . . . . .
S139 S 0.39911(7) 0.75897(7) 0.04744(6) 0.0646 1.0000 Uani . . . . . .
O140 O 0.35894(18) 0.76724(19) 0.10198(14) 0.0671 1.0000 Uani . . . . . .
C142 C 0.3451(3) 0.8479(3) -0.0242(3) 0.0803 1.0000 Uani . . . . . .
C154 C 0.3693(3) 0.6941(3) 0.0352(3) 0.0785 1.0000 Uani . . . . . .
H901 H 0.4968 0.5192 -0.1859 0.0748 1.0000 Uiso R . . . . .
H931 H 0.5204 0.5259 -0.1041 0.0788 1.0000 Uiso R . . . . .
H1041 H 0.6967 0.4966 0.1550 0.0601 1.0000 Uiso R . . . . .
H1071 H 0.6708 0.5627 0.2106 0.0600 1.0000 Uiso R . . . . .
H81 H 0.3866 1.0300 0.0415 0.0900 1.0000 Uiso R . . . . .
H111 H 0.4017 1.0312 -0.0510 0.0967 1.0000 Uiso R . . . . .
H191 H 0.4706 0.9604 -0.2985 0.1239 1.0000 Uiso R . . . . .
H221 H 0.4652 0.9426 -0.3810 0.1040 1.0000 Uiso R . . . . .
H301 H 0.0478 0.6558 -0.2574 0.0811 1.0000 Uiso R . . . . .
H331 H 0.0668 0.5863 -0.1544 0.0804 1.0000 Uiso R . . . . .
H631 H -0.0139 1.0874 -0.4257 0.1043 1.0000 Uiso R . . . . .
H661 H -0.0690 1.0883 -0.3410 0.1102 1.0000 Uiso R . . . . .
H711 H 0.0161 0.9181 -0.0214 0.0775 1.0000 Uiso R . . . . .
H741 H 0.0292 0.8931 0.0742 0.0756 1.0000 Uiso R . . . . .
H1181 H 0.4558 0.8721 -0.5321 0.2920 1.0000 Uiso R . . . . .
H1261 H 0.1195 0.8216 0.7846 0.1269 1.0000 Uiso R . . . . .
H1262 H 0.1571 0.8261 0.8404 0.1269 1.0000 Uiso R . . . . .
H1263 H 0.1971 0.7519 0.8277 0.1270 1.0000 Uiso R . . . . .
H1251 H 0.3361 0.8394 0.7880 0.1210 1.0000 Uiso R . . . . .
H1252 H 0.2825 0.8355 0.8422 0.1211 1.0000 Uiso R . . . . .
H1253 H 0.3262 0.7625 0.8293 0.1209 1.0000 Uiso R . . . . .
H1341 H 0.0641 1.2304 -0.0956 0.3550 1.0000 Uiso R . . . . .
H1342 H 0.1523 1.2107 -0.0906 0.3550 1.0000 Uiso R . . . . .
H1343 H 0.1124 1.1925 -0.0277 0.3550 1.0000 Uiso R . . . . .
H1331 H 0.2177 0.9938 0.0270 0.2119 1.0000 Uiso R . . . . .
H1332 H 0.2550 1.0522 -0.0055 0.2120 1.0000 Uiso R . . . . .
H1333 H 0.1884 1.0703 0.0360 0.2120 1.0000 Uiso R . . . . .
H1291 H 0.3244 1.2656 -0.0353 0.1252 1.0000 Uiso R . . . . .
H1292 H 0.3247 1.3223 -0.1072 0.1248 1.0000 Uiso R . . . . .
H1293 H 0.3981 1.2435 -0.0693 0.1250 1.0000 Uiso R . . . . .
H1301 H 0.3552 1.1925 -0.1869 0.1640 1.0000 Uiso R . . . . .
H1302 H 0.3503 1.2735 -0.1980 0.1639 1.0000 Uiso R . . . . .
H1303 H 0.4184 1.1951 -0.1493 0.1640 1.0000 Uiso R . . . . .
H1541 H 0.3897 0.6422 0.0729 0.1184 1.0000 Uiso R . . . . .
H1542 H 0.3886 0.6882 -0.0027 0.1179 1.0000 Uiso R . . . . .
H1543 H 0.3123 0.7177 0.0277 0.1180 1.0000 Uiso R . . . . .
H1421 H 0.3501 0.8917 -0.0231 0.1197 1.0000 Uiso R . . . . .
H1422 H 0.3642 0.8419 -0.0623 0.1202 1.0000 Uiso R . . . . .
H1423 H 0.2917 0.8565 -0.0245 0.1204 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.170(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . N2 . 2.037(3) yes
Pd1 . N47 . 2.034(3) yes
Pd1 . N77 . 2.029(3) yes
Pd1 . N110 . 2.019(3) yes
N2 . C3 . 1.314(6) yes
N2 . C7 . 1.342(5) yes
C3 . C4 . 1.364(7) yes
C3 . H31 . 0.924 no
C4 . C5 . 1.357(8) yes
C4 . H41 . 0.930 no
C5 . C6 . 1.368(7) yes
C5 . H51 . 0.934 no
C6 . C7 . 1.380(6) yes
C6 . N8 . 1.397(6) yes
C7 . H71 . 0.930 no
N8 . C9 . 1.384(7) yes
N8 . H81 . 0.854 no
C9 . O10 . 1.223(7) yes
C9 . N11 . 1.350(7) yes
N11 . C12 . 1.402(7) yes
N11 . H111 . 0.856 no
C12 . C13 . 1.434(8) yes
C12 . C17 . 1.353(8) yes
C13 . C14 . 1.443(8) yes
C13 . C122 . 1.380(9) yes
C14 . C15 . 1.429(9) yes
C14 . C18 . 1.389(9) yes
C15 . C16 . 1.339(9) yes
C15 . H151 . 0.929 no
C16 . C17 . 1.411(8) yes
C16 . H161 . 0.937 no
C17 . H171 . 0.930 no
C18 . N19 . 1.419(8) yes
C18 . C120 . 1.37(1) yes
N19 . C20 . 1.381(7) yes
N19 . H191 . 0.866 no
C20 . O21 . 1.203(7) yes
C20 . N22 . 1.377(7) yes
N22 . C23 . 1.390(7) yes
N22 . H221 . 0.850 no
C23 . C24 . 1.378(8) yes
C23 . C119 . 1.357(8) yes
C24 . N25 . 1.346(6) yes
C24 . H241 . 0.934 no
N25 . Pd26 . 2.006(5) yes
N25 . C117 . 1.307(8) yes
Pd26 . N27 . 2.021(4) yes
Pd26 . N57 . 2.024(4) yes
Pd26 . N87 . 2.022(4) yes
N27 . C28 . 1.343(6) yes
N27 . C56 . 1.344(6) yes
C28 . C29 . 1.393(7) yes
C28 . H281 . 0.924 no
C29 . N30 . 1.384(6) yes
C29 . C54 . 1.401(6) yes
N30 . C31 . 1.383(6) yes
N30 . H301 . 0.859 no
C31 . O32 . 1.210(5) yes
C31 . N33 . 1.356(6) yes
N33 . C34 . 1.439(6) yes
N33 . H331 . 0.846 no
C34 . C35 . 1.426(7) yes
C34 . C39 . 1.357(7) yes
C35 . C36 . 1.429(6) yes
C35 . C53 . 1.404(7) yes
C36 . C37 . 1.411(6) yes
C36 . C40 . 1.431(6) yes
C37 . C38 . 1.377(6) yes
C37 . H371 . 0.933 no
C38 . C39 . 1.398(7) yes
C38 . H381 . 0.930 no
C39 . H391 . 0.939 no
C40 . N41 . 1.392(6) yes
C40 . C51 . 1.375(7) yes
N41 . C42 . 1.373(6) yes
C42 . O43 . 1.217(5) yes
C42 . N44 . 1.375(6) yes
N44 . C45 . 1.416(6) yes
C45 . C46 . 1.374(6) yes
C45 . C50 . 1.394(7) yes
C46 . N47 . 1.341(5) yes
C46 . H461 . 0.925 no
N47 . C48 . 1.339(5) yes
C48 . C49 . 1.369(6) yes
C48 . H481 . 0.941 no
C49 . C50 . 1.380(7) yes
C49 . H491 . 0.917 no
C50 . H501 . 0.927 no
C51 . C52 . 1.415(7) yes
C51 . H511 . 0.941 no
C52 . C53 . 1.356(8) yes
C52 . H521 . 0.930 no
C53 . H531 . 0.926 no
C54 . C55 . 1.373(8) yes
C54 . H541 . 0.927 no
C55 . C56 . 1.379(8) yes
C55 . H551 . 0.928 no
C56 . H561 . 0.931 no
N57 . C58 . 1.350(6) yes
N57 . C62 . 1.349(6) yes
C58 . C59 . 1.374(8) yes
C58 . H581 . 0.930 no
C59 . C60 . 1.357(9) yes
C59 . H591 . 0.929 no
C60 . C61 . 1.395(7) yes
C60 . H601 . 0.933 no
C61 . C62 . 1.377(7) yes
C61 . N63 . 1.397(7) yes
C62 . H621 . 0.936 no
N63 . C64 . 1.389(7) yes
N63 . H631 . 0.857 no
C64 . O65 . 1.210(6) yes
C64 . N66 . 1.351(7) yes
N66 . C67 . 1.431(7) yes
N66 . H661 . 0.858 no
C67 . C68 . 1.424(8) yes
C67 . C86 . 1.361(9) yes
C68 . C69 . 1.424(7) yes
C68 . C83 . 1.392(8) yes
C69 . C70 . 1.433(7) yes
C69 . C84 . 1.409(8) yes
C70 . N71 . 1.389(6) yes
C70 . C81 . 1.368(7) yes
N71 . C72 . 1.365(6) yes
N71 . H711 . 0.850 no
C72 . O73 . 1.212(6) yes
C72 . N74 . 1.368(6) yes
N74 . C75 . 1.392(5) yes
N74 . H741 . 0.864 no
C75 . C76 . 1.398(6) yes
C75 . C80 . 1.381(6) yes
C76 . N77 . 1.330(5) yes
C76 . H761 . 0.931 no
N77 . C78 . 1.335(5) yes
C78 . C79 . 1.376(6) yes
C78 . H781 . 0.939 no
C79 . C80 . 1.377(7) yes
C79 . H791 . 0.920 no
C80 . H801 . 0.929 no
C81 . C82 . 1.418(7) yes
C81 . H811 . 0.923 no
C82 . C83 . 1.343(8) yes
C82 . H821 . 0.930 no
C83 . H831 . 0.937 no
C84 . C85 . 1.327(9) yes
C84 . H841 . 0.925 no
C85 . C86 . 1.396(9) yes
C85 . H851 . 0.923 no
C86 . H861 . 0.925 no
N87 . C88 . 1.327(5) yes
N87 . C116 . 1.348(6) yes
C88 . C89 . 1.404(6) yes
C88 . H881 . 0.925 no
C89 . N90 . 1.388(5) yes
C89 . C114 . 1.386(6) yes
N90 . C91 . 1.380(5) yes
N90 . H901 . 0.852 no
C91 . O92 . 1.212(5) yes
C91 . N93 . 1.350(6) yes
N93 . C94 . 1.413(5) yes
N93 . H931 . 0.857 no
C94 . C95 . 1.433(6) yes
C94 . C103 . 1.373(6) yes
C95 . C96 . 1.406(6) yes
C95 . C100 . 1.429(5) yes
C96 . C97 . 1.348(6) yes
C96 . H961 . 0.924 no
C97 . C98 . 1.403(6) yes
C97 . H971 . 0.940 no
C98 . C99 . 1.350(6) yes
C98 . H981 . 0.941 no
C99 . C100 . 1.434(6) yes
C99 . N104 . 1.423(5) yes
C100 . C101 . 1.408(6) yes
C101 . C102 . 1.356(7) yes
C101 . H1011 . 0.934 no
C102 . C103 . 1.413(6) yes
C102 . H1021 . 0.943 no
C103 . H1031 . 0.927 no
N104 . C105 . 1.374(5) yes
N104 . H1041 . 0.846 no
C105 . O106 . 1.246(5) yes
C105 . N107 . 1.365(5) yes
N107 . C108 . 1.403(5) yes
N107 . H1071 . 0.860 no
C108 . C109 . 1.378(6) yes
C108 . C113 . 1.379(6) yes
C109 . N110 . 1.357(5) yes
C109 . H1091 . 0.930 no
N110 . C111 . 1.333(5) yes
C111 . C112 . 1.377(6) yes
C111 . H1111 . 0.928 no
C112 . C113 . 1.379(6) yes
C112 . H1121 . 0.931 no
C113 . H1131 . 0.920 no
C114 . C115 . 1.370(6) yes
C114 . H1141 . 0.937 no
C115 . C116 . 1.362(7) yes
C115 . H1151 . 0.931 no
C116 . H1161 . 0.931 no
C117 . C118 . 1.386(12) yes
C117 . H1171 . 0.923 no
C118 . C119 . 1.365(11) yes
C118 . H1181 . 0.927 no
C119 . H1191 . 0.934 no
C120 . C121 . 1.422(9) yes
C120 . H1201 . 0.932 no
C121 . C122 . 1.369(9) yes
C121 . H1211 . 0.936 no
C122 . H1221 . 0.923 no
S123 . O124 . 1.505(3) yes
S123 . C125 . 1.771(5) yes
S123 . C126 . 1.788(6) yes
C125 . H1251 . 0.957 no
C125 . H1252 . 0.962 no
C125 . H1253 . 0.960 no
C126 . H1261 . 0.967 no
C126 . H1262 . 0.967 no
C126 . H1263 . 0.958 no
S127 . O128 . 1.504(4) yes
S127 . C129 . 1.772(5) yes
S127 . C130 . 1.784(7) yes
C129 . H1291 . 0.968 no
C129 . H1292 . 0.962 no
C129 . H1293 . 0.958 no
C130 . H1301 . 0.956 no
C130 . H1302 . 0.957 no
C130 . H1303 . 0.960 no
S131 . O132 . 1.469(4) yes
S131 . C133 . 1.753(8) yes
S131 . C134 . 1.782(17) yes
C133 . H1331 . 0.957 no
C133 . H1332 . 0.958 no
C133 . H1333 . 0.961 no
C134 . H1341 . 0.961 no
C134 . H1342 . 0.960 no
C134 . H1343 . 0.963 no
S139 . O140 . 1.477(3) yes
S139 . C142 . 1.805(6) yes
S139 . C154 . 1.812(5) yes
C142 . H1421 . 0.976 no
C142 . H1422 . 0.974 no
C142 . H1423 . 0.965 no
C154 . H1541 . 0.986 no
C154 . H1542 . 0.968 no
C154 . H1543 . 0.986 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Pd1 . N47 . 177.35(13) yes
N2 . Pd1 . N77 . 93.08(13) yes
N47 . Pd1 . N77 . 87.24(13) yes
N2 . Pd1 . N110 . 90.86(13) yes
N47 . Pd1 . N110 . 88.80(13) yes
N77 . Pd1 . N110 . 176.02(13) yes
Pd1 . N2 . C3 . 123.2(3) yes
Pd1 . N2 . C7 . 116.7(3) yes
C3 . N2 . C7 . 120.1(4) yes
N2 . C3 . C4 . 120.4(5) yes
N2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 120.8(5) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 119.2(5) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 118.0(4) yes
C5 . C6 . N8 . 119.0(4) yes
C7 . C6 . N8 . 123.0(4) yes
C6 . C7 . N2 . 121.5(4) yes
C6 . C7 . H71 . 118.8 no
N2 . C7 . H71 . 119.6 no
C6 . N8 . C9 . 125.8(4) yes
C6 . N8 . H81 . 117.2 no
C9 . N8 . H81 . 117.0 no
N8 . C9 . O10 . 121.8(5) yes
N8 . C9 . N11 . 113.4(5) yes
O10 . C9 . N11 . 124.8(5) yes
C9 . N11 . C12 . 124.4(5) yes
C9 . N11 . H111 . 115.7 no
C12 . N11 . H111 . 117.1 no
N11 . C12 . C13 . 117.1(6) yes
N11 . C12 . C17 . 122.3(5) yes
C13 . C12 . C17 . 120.6(5) yes
C12 . C13 . C14 . 117.7(6) yes
C12 . C13 . C122 . 122.9(5) yes
C14 . C13 . C122 . 119.4(6) yes
C13 . C14 . C15 . 118.8(6) yes
C13 . C14 . C18 . 118.1(6) yes
C15 . C14 . C18 . 123.0(5) yes
C14 . C15 . C16 . 120.8(6) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 121.0(7) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C12 . 121.0(6) yes
C16 . C17 . H171 . 120.1 no
C12 . C17 . H171 . 118.9 no
C14 . C18 . N19 . 117.6(6) yes
C14 . C18 . C120 . 122.0(6) yes
N19 . C18 . C120 . 120.4(6) yes
C18 . N19 . C20 . 124.4(6) yes
C18 . N19 . H191 . 117.8 no
C20 . N19 . H191 . 117.5 no
N19 . C20 . O21 . 124.3(5) yes
N19 . C20 . N22 . 111.5(6) yes
O21 . C20 . N22 . 124.2(5) yes
C20 . N22 . C23 . 125.0(5) yes
C20 . N22 . H221 . 116.5 no
C23 . N22 . H221 . 116.5 no
N22 . C23 . C24 . 124.0(5) yes
N22 . C23 . C119 . 118.0(6) yes
C24 . C23 . C119 . 117.9(5) yes
C23 . C24 . N25 . 122.9(5) yes
C23 . C24 . H241 . 119.2 no
N25 . C24 . H241 . 118.0 no
C24 . N25 . Pd26 . 120.8(3) yes
C24 . N25 . C117 . 119.4(5) yes
Pd26 . N25 . C117 . 119.8(4) yes
N25 . Pd26 . N27 . 177.80(14) yes
N25 . Pd26 . N57 . 90.7(2) yes
N27 . Pd26 . N57 . 89.35(17) yes
N25 . Pd26 . N87 . 88.64(17) yes
N27 . Pd26 . N87 . 91.34(14) yes
N57 . Pd26 . N87 . 178.53(14) yes
Pd26 . N27 . C28 . 122.1(3) yes
Pd26 . N27 . C56 . 118.4(3) yes
C28 . N27 . C56 . 119.5(4) yes
N27 . C28 . C29 . 122.1(4) yes
N27 . C28 . H281 . 118.7 no
C29 . C28 . H281 . 119.1 no
C28 . C29 . N30 . 123.8(4) yes
C28 . C29 . C54 . 117.9(4) yes
N30 . C29 . C54 . 118.3(4) yes
C29 . N30 . C31 . 124.7(4) yes
C29 . N30 . H301 . 117.0 no
C31 . N30 . H301 . 117.1 no
N30 . C31 . O32 . 122.8(4) yes
N30 . C31 . N33 . 113.5(4) yes
O32 . C31 . N33 . 123.7(4) yes
C31 . N33 . C34 . 120.5(4) yes
C31 . N33 . H331 . 119.2 no
C34 . N33 . H331 . 119.7 no
N33 . C34 . C35 . 117.9(4) yes
N33 . C34 . C39 . 119.9(4) yes
C35 . C34 . C39 . 122.1(4) yes
C34 . C35 . C36 . 118.0(4) yes
C34 . C35 . C53 . 122.0(4) yes
C36 . C35 . C53 . 120.0(4) yes
C35 . C36 . C37 . 118.3(4) yes
C35 . C36 . C40 . 118.4(4) yes
C37 . C36 . C40 . 123.2(4) yes
C36 . C37 . C38 . 121.3(4) yes
C36 . C37 . H371 . 119.4 no
C38 . C37 . H371 . 119.3 no
C37 . C38 . C39 . 120.5(5) yes
C37 . C38 . H381 . 120.8 no
C39 . C38 . H381 . 118.7 no
C38 . C39 . C34 . 119.6(5) yes
C38 . C39 . H391 . 119.9 no
C34 . C39 . H391 . 120.5 no
C36 . C40 . N41 . 116.9(4) yes
C36 . C40 . C51 . 120.0(4) yes
N41 . C40 . C51 . 123.1(4) yes
C40 . N41 . C42 . 126.9(4) yes
N41 . C42 . O43 . 125.0(4) yes
N41 . C42 . N44 . 112.6(4) yes
O43 . C42 . N44 . 122.4(4) yes
C42 . N44 . C45 . 123.8(4) yes
N44 . C45 . C46 . 122.0(4) yes
N44 . C45 . C50 . 119.5(4) yes
C46 . C45 . C50 . 118.5(4) yes
C45 . C46 . N47 . 120.6(4) yes
C45 . C46 . H461 . 121.4 no
N47 . C46 . H461 . 118.0 no
C46 . N47 . Pd1 . 116.7(3) yes
C46 . N47 . C48 . 121.7(4) yes
Pd1 . N47 . C48 . 121.6(3) yes
N47 . C48 . C49 . 120.0(4) yes
N47 . C48 . H481 . 120.3 no
C49 . C48 . H481 . 119.6 no
C48 . C49 . C50 . 119.6(4) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 120.2 no
C45 . C50 . C49 . 119.5(4) yes
C45 . C50 . H501 . 119.9 no
C49 . C50 . H501 . 120.6 no
C40 . C51 . C52 . 119.9(5) yes
C40 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 121.7(5) yes
C51 . C52 . H521 . 119.2 no
C53 . C52 . H521 . 119.1 no
C35 . C53 . C52 . 119.9(5) yes
C35 . C53 . H531 . 119.5 no
C52 . C53 . H531 . 120.6 no
C29 . C54 . C55 . 119.0(5) yes
C29 . C54 . H541 . 120.7 no
C55 . C54 . H541 . 120.3 no
C54 . C55 . C56 . 120.2(5) yes
C54 . C55 . H551 . 120.1 no
C56 . C55 . H551 . 119.7 no
C55 . C56 . N27 . 121.1(5) yes
C55 . C56 . H561 . 119.6 no
N27 . C56 . H561 . 119.2 no
Pd26 . N57 . C58 . 123.2(4) yes
Pd26 . N57 . C62 . 116.8(3) yes
C58 . N57 . C62 . 120.0(5) yes
N57 . C58 . C59 . 119.3(5) yes
N57 . C58 . H581 . 119.9 no
C59 . C58 . H581 . 120.8 no
C58 . C59 . C60 . 121.8(5) yes
C58 . C59 . H591 . 118.7 no
C60 . C59 . H591 . 119.4 no
C59 . C60 . C61 . 118.8(6) yes
C59 . C60 . H601 . 120.5 no
C61 . C60 . H601 . 120.7 no
C60 . C61 . C62 . 118.0(5) yes
C60 . C61 . N63 . 119.7(5) yes
C62 . C61 . N63 . 122.3(4) yes
C61 . C62 . N57 . 122.1(4) yes
C61 . C62 . H621 . 118.5 no
N57 . C62 . H621 . 119.4 no
C61 . N63 . C64 . 126.2(4) yes
C61 . N63 . H631 . 117.4 no
C64 . N63 . H631 . 115.9 no
N63 . C64 . O65 . 122.4(5) yes
N63 . C64 . N66 . 113.9(5) yes
O65 . C64 . N66 . 123.6(6) yes
C64 . N66 . C67 . 121.6(5) yes
C64 . N66 . H661 . 120.0 no
C67 . N66 . H661 . 118.0 no
N66 . C67 . C68 . 118.7(6) yes
N66 . C67 . C86 . 119.3(6) yes
C68 . C67 . C86 . 122.1(5) yes
C67 . C68 . C69 . 118.1(5) yes
C67 . C68 . C83 . 122.3(5) yes
C69 . C68 . C83 . 119.4(5) yes
C68 . C69 . C70 . 118.3(5) yes
C68 . C69 . C84 . 117.6(5) yes
C70 . C69 . C84 . 124.0(5) yes
C69 . C70 . N71 . 117.4(4) yes
C69 . C70 . C81 . 120.0(4) yes
N71 . C70 . C81 . 122.6(5) yes
C70 . N71 . C72 . 128.5(4) yes
C70 . N71 . H711 . 115.9 no
C72 . N71 . H711 . 115.5 no
N71 . C72 . O73 . 123.9(5) yes
N71 . C72 . N74 . 112.7(4) yes
O73 . C72 . N74 . 123.4(4) yes
C72 . N74 . C75 . 127.8(4) yes
C72 . N74 . H741 . 116.0 no
C75 . N74 . H741 . 115.9 no
N74 . C75 . C76 . 124.4(4) yes
N74 . C75 . C80 . 117.4(4) yes
C76 . C75 . C80 . 118.2(4) yes
C75 . C76 . N77 . 121.1(4) yes
C75 . C76 . H761 . 118.4 no
N77 . C76 . H761 . 120.4 no
C76 . N77 . Pd1 . 119.9(3) yes
C76 . N77 . C78 . 121.0(4) yes
Pd1 . N77 . C78 . 118.6(3) yes
N77 . C78 . C79 . 120.5(4) yes
N77 . C78 . H781 . 119.3 no
C79 . C78 . H781 . 120.3 no
C78 . C79 . C80 . 119.9(4) yes
C78 . C79 . H791 . 119.8 no
C80 . C79 . H791 . 120.3 no
C75 . C80 . C79 . 119.4(4) yes
C75 . C80 . H801 . 121.0 no
C79 . C80 . H801 . 119.6 no
C70 . C81 . C82 . 120.1(5) yes
C70 . C81 . H811 . 119.7 no
C82 . C81 . H811 . 120.2 no
C81 . C82 . C83 . 120.7(6) yes
C81 . C82 . H821 . 119.1 no
C83 . C82 . H821 . 120.2 no
C68 . C83 . C82 . 121.5(5) yes
C68 . C83 . H831 . 119.3 no
C82 . C83 . H831 . 119.2 no
C69 . C84 . C85 . 121.4(6) yes
C69 . C84 . H841 . 119.6 no
C85 . C84 . H841 . 118.9 no
C84 . C85 . C86 . 122.8(7) yes
C84 . C85 . H851 . 118.6 no
C86 . C85 . H851 . 118.7 no
C85 . C86 . C67 . 117.7(6) yes
C85 . C86 . H861 . 120.6 no
C67 . C86 . H861 . 121.7 no
Pd26 . N87 . C88 . 119.6(3) yes
Pd26 . N87 . C116 . 119.9(3) yes
C88 . N87 . C116 . 120.5(4) yes
N87 . C88 . C89 . 120.6(4) yes
N87 . C88 . H881 . 118.5 no
C89 . C88 . H881 . 120.9 no
C88 . C89 . N90 . 122.6(4) yes
C88 . C89 . C114 . 118.5(4) yes
N90 . C89 . C114 . 118.6(4) yes
C89 . N90 . C91 . 127.0(4) yes
C89 . N90 . H901 . 116.0 no
C91 . N90 . H901 . 117.1 no
N90 . C91 . O92 . 123.2(4) yes
N90 . C91 . N93 . 112.3(4) yes
O92 . C91 . N93 . 124.5(4) yes
C91 . N93 . C94 . 128.7(4) yes
C91 . N93 . H931 . 114.9 no
C94 . N93 . H931 . 115.6 no
N93 . C94 . C95 . 116.2(4) yes
N93 . C94 . C103 . 122.8(4) yes
C95 . C94 . C103 . 120.9(4) yes
C94 . C95 . C96 . 122.5(4) yes
C94 . C95 . C100 . 118.4(4) yes
C96 . C95 . C100 . 119.0(4) yes
C95 . C96 . C97 . 120.7(4) yes
C95 . C96 . H961 . 119.9 no
C97 . C96 . H961 . 119.4 no
C96 . C97 . C98 . 121.3(4) yes
C96 . C97 . H971 . 119.4 no
C98 . C97 . H971 . 119.3 no
C97 . C98 . C99 . 120.1(4) yes
C97 . C98 . H981 . 119.2 no
C99 . C98 . H981 . 120.7 no
C98 . C99 . C100 . 120.8(4) yes
C98 . C99 . N104 . 119.1(4) yes
C100 . C99 . N104 . 120.0(3) yes
C99 . C100 . C95 . 117.8(3) yes
C99 . C100 . C101 . 123.3(4) yes
C95 . C100 . C101 . 118.8(4) yes
C100 . C101 . C102 . 121.1(4) yes
C100 . C101 . H1011 . 119.5 no
C102 . C101 . H1011 . 119.4 no
C101 . C102 . C103 . 121.4(4) yes
C101 . C102 . H1021 . 119.2 no
C103 . C102 . H1021 . 119.3 no
C102 . C103 . C94 . 119.2(4) yes
C102 . C103 . H1031 . 119.4 no
C94 . C103 . H1031 . 121.3 no
C99 . N104 . C105 . 122.3(3) yes
C99 . N104 . H1041 . 117.5 no
C105 . N104 . H1041 . 118.2 no
N104 . C105 . O106 . 122.5(3) yes
N104 . C105 . N107 . 113.4(3) yes
O106 . C105 . N107 . 124.1(4) yes
C105 . N107 . C108 . 125.3(3) yes
C105 . N107 . H1071 . 118.0 no
C108 . N107 . H1071 . 116.7 no
N107 . C108 . C109 . 123.0(3) yes
N107 . C108 . C113 . 119.0(4) yes
C109 . C108 . C113 . 118.0(4) yes
C108 . C109 . N110 . 121.5(3) yes
C108 . C109 . H1091 . 120.8 no
N110 . C109 . H1091 . 117.7 no
C109 . N110 . Pd1 . 117.7(2) yes
C109 . N110 . C111 . 120.1(4) yes
Pd1 . N110 . C111 . 121.9(3) yes
N110 . C111 . C112 . 120.7(4) yes
N110 . C111 . H1111 . 118.9 no
C112 . C111 . H1111 . 120.4 no
C111 . C112 . C113 . 119.4(4) yes
C111 . C112 . H1121 . 120.3 no
C113 . C112 . H1121 . 120.2 no
C108 . C113 . C112 . 120.1(4) yes
C108 . C113 . H1131 . 119.7 no
C112 . C113 . H1131 . 120.3 no
C89 . C114 . C115 . 119.2(4) yes
C89 . C114 . H1141 . 120.0 no
C115 . C114 . H1141 . 120.8 no
C114 . C115 . C116 . 120.0(4) yes
C114 . C115 . H1151 . 119.7 no
C116 . C115 . H1151 . 120.4 no
C115 . C116 . N87 . 121.1(4) yes
C115 . C116 . H1161 . 120.6 no
N87 . C116 . H1161 . 118.2 no
N25 . C117 . C118 . 119.9(6) yes
N25 . C117 . H1171 . 119.7 no
C118 . C117 . H1171 . 120.3 no
C117 . C118 . C119 . 121.2(7) yes
C117 . C118 . H1181 . 119.4 no
C119 . C118 . H1181 . 119.3 no
C118 . C119 . C23 . 118.7(7) yes
C118 . C119 . H1191 . 120.3 no
C23 . C119 . H1191 . 121.0 no
C18 . C120 . C121 . 119.1(6) yes
C18 . C120 . H1201 . 120.7 no
C121 . C120 . H1201 . 120.2 no
C120 . C121 . C122 . 120.0(7) yes
C120 . C121 . H1211 . 119.3 no
C122 . C121 . H1211 . 120.7 no
C13 . C122 . C121 . 121.3(6) yes
C13 . C122 . H1221 . 119.0 no
C121 . C122 . H1221 . 119.7 no
O124 . S123 . C125 . 105.7(2) yes
O124 . S123 . C126 . 105.5(2) yes
C125 . S123 . C126 . 97.1(3) yes
S123 . C125 . H1251 . 109.3 no
S123 . C125 . H1252 . 109.9 no
H1251 . C125 . H1252 . 109.9 no
S123 . C125 . H1253 . 109.3 no
H1251 . C125 . H1253 . 109.7 no
H1252 . C125 . H1253 . 108.6 no
S123 . C126 . H1261 . 109.1 no
S123 . C126 . H1262 . 109.5 no
H1261 . C126 . H1262 . 109.7 no
S123 . C126 . H1263 . 109.3 no
H1261 . C126 . H1263 . 109.8 no
H1262 . C126 . H1263 . 109.5 no
O128 . S127 . C129 . 106.8(3) yes
O128 . S127 . C130 . 105.0(3) yes
C129 . S127 . C130 . 97.2(3) yes
S127 . C129 . H1291 . 109.5 no
S127 . C129 . H1292 . 109.3 no
H1291 . C129 . H1292 . 109.7 no
S127 . C129 . H1293 . 109.5 no
H1291 . C129 . H1293 . 109.2 no
H1292 . C129 . H1293 . 109.6 no
S127 . C130 . H1301 . 108.7 no
S127 . C130 . H1302 . 107.8 no
H1301 . C130 . H1302 . 110.1 no
S127 . C130 . H1303 . 108.5 no
H1301 . C130 . H1303 . 110.7 no
H1302 . C130 . H1303 . 110.9 no
O132 . S131 . C133 . 106.9(3) yes
O132 . S131 . C134 . 98.6(6) yes
C133 . S131 . C134 . 96.5(6) yes
S131 . C133 . H1331 . 109.5 no
S131 . C133 . H1332 . 109.9 no
H1331 . C133 . H1332 . 109.7 no
S131 . C133 . H1333 . 108.5 no
H1331 . C133 . H1333 . 109.8 no
H1332 . C133 . H1333 . 109.5 no
S131 . C134 . H1341 . 110.0 no
S131 . C134 . H1342 . 108.6 no
H1341 . C134 . H1342 . 109.5 no
S131 . C134 . H1343 . 108.8 no
H1341 . C134 . H1343 . 109.9 no
H1342 . C134 . H1343 . 110.0 no
O140 . S139 . C142 . 106.7(2) yes
O140 . S139 . C154 . 102.1(2) yes
C142 . S139 . C154 . 98.7(3) yes
S139 . C142 . H1421 . 109.9 no
S139 . C142 . H1422 . 109.8 no
H1421 . C142 . H1422 . 110.0 no
S139 . C142 . H1423 . 107.2 no
H1421 . C142 . H1423 . 110.1 no
H1422 . C142 . H1423 . 110.0 no
S139 . C154 . H1541 . 110.4 no
S139 . C154 . H1542 . 109.4 no
H1541 . C154 . H1542 . 109.2 no
S139 . C154 . H1543 . 108.7 no
H1541 . C154 . H1543 . 110.6 no
H1542 . C154 . H1543 . 108.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C7 . H71 . O140 . 142.53(14) 0.930 2.298 3.089(9) yes
C46 . H461 . O140 . 139.11(11) 0.925 2.584 3.338(9) yes
C51 . H511 . O43 . 123.31(16) 0.941 2.188 2.817(9) yes
C62 . H621 . O124 1_554 137.01(14) 0.936 2.583 3.330(9) yes
C76 . H761 . O73 . 122.81(14) 0.931 2.237 2.851(9) yes
C76 . H761 . O140 . 140.65(12) 0.931 2.500 3.274(9) yes
C81 . H811 . O73 . 123.04(19) 0.923 2.231 2.841(9) yes
C84 . H841 . O132 2_575 155.2(2) 0.925 2.599 3.460(9) yes
C103 . H1031 . O92 . 120.73(14) 0.927 2.278 2.865(9) yes
C109 . H1091 . O140 . 144.74(11) 0.930 2.488 3.291(9) yes
C98 . H981 . O32 2_665 123.30(13) 0.941 2.512 3.130(9) yes
C88 . H881 . O124 1_554 143.06(13) 0.925 2.337 3.126(9) yes
C24 . H241 . O124 1_554 143.55(13) 0.934 2.512 3.310(9) yes
N90 . H901 . O106 2_665 147.15(13) 0.852 2.178 2.930(9) yes
N104 . H1041 . O32 2_665 145.79(13) 0.846 2.131 2.870(9) yes
N8 . H81 . O128 . 141.71(13) 0.854 2.233 2.952(9) yes
N11 . H111 . O128 . 158.53(17) 0.856 1.983 2.798(9) yes
N71 . H711 . O132 2_575 153.50(15) 0.850 2.082 2.867(9) yes
N74 . H741 . O132 2_575 156.39(19) 0.864 1.929 2.743(9) yes
C126 . H1261 . O65 1_556 137.25(19) 0.967 2.475 3.252(9) yes
C125 . H1251 . O21 1_556 132.50(17) 0.957 2.504 3.228(9) yes
C129 . H1293 . O10 2_675 155.59(14) 0.958 2.552 3.447(9) yes
C142 . H1423 . O73 . 149.80(19) 0.965 2.351 3.222(9) yes


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.134 0.299 0.247 3393 799 ' '
2 0.227 0.790 0.941 13 5 ' '
3 0.773 0.210 0.059 13 4 ' '
