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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1144
_database_code_depnum_ccdc_archive 'CCDC 2215754'
loop_
_audit_author_name
_audit_author_address
'Ryo  TANAKA'
;Hiroshima University
Japan
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 Cl2 N2 Zn, C H2 Cl2'
_chemical_formula_sum            'C65 H46 Cl4 N2 Zn'
_chemical_formula_weight         1062.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H46Cl4N2Zn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3907(3)
_cell_length_b                   15.0562(3)
_cell_length_c                   17.4004(5)
_cell_angle_alpha                105.345(2)
_cell_angle_beta                 105.894(2)
_cell_angle_gamma                97.538(2)
_cell_volume                     2937.28(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15260
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      31.5010
_cell_measurement_theta_min      2.2040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.35a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 21 -4 0.0777
-10 0 23 0.0836
0 20 1 0.0859
-16 -2 -1 0.0436
-2 0 23 0.0650
3 -15 -12 0.1201
-1 -16 21 0.0995
1 15 -21 0.0538
14 3 6 0.1031
14 -12 5 0.1350
2 -20 -1 0.1149
15 -1 -17 0.0737
14 -9 -15 0.0853

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.152
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1515 20.8144 -4.3126 -0.2052 -0.0882 0.9747
-10.3987 -0.4297 22.5911 0.8988 0.3728 0.2305
-0.1493 19.6983 1.0454 -0.0761 0.0932 0.9927
-15.6121 -2.1494 -1.1064 0.6337 -0.7413 -0.2213
-2.3809 0.4814 23.0614 0.5724 0.7492 0.3332
2.6710 -14.9259 -11.7641 -0.2747 -0.3631 -0.8903
-0.5307 -15.6634 20.6062 0.5303 0.6904 -0.4920
0.6425 15.0551 -21.1143 -0.5423 -0.7062 0.4553
13.7242 2.5338 5.9630 -0.4574 0.8383 0.2967
14.4573 -11.9930 5.0538 -0.4298 0.7921 -0.4334
2.4573 -20.2410 -0.6652 -0.0085 0.0217 -0.9997
15.1221 -1.2345 -17.3712 -0.9774 0.0251 -0.2099
13.5400 -9.0232 -14.8973 -0.8198 0.0222 -0.5722

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.527
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  22.00   0.50    8.00    --  -12.32 100.00 -66.00  134
  2  ω    -25.00  22.00   0.50    8.00    --   13.26 100.00 -66.00   94
  3  ω    -16.00  52.00   0.50    8.00    --   13.26-100.00-171.00  136
  4  ω    -33.00   8.00   0.50    8.00    --  -12.32  57.00-180.00   82
  5  ω    -83.00 -45.00   0.50    8.00    --  -12.32-178.00 -30.00   76
  6  ω    -39.00  62.00   0.50    8.00    --  -12.32  77.00   0.00  202
  7  ω    -77.00 -44.00   0.50    8.00    --  -12.32-178.00   0.00   66
  8  ω    -64.00  36.00   0.50    8.00    --   13.26 -38.00-150.00  200
  9  ω     55.00  93.00   0.50    8.00    --   13.26-178.00   0.00   76
 10  ω     21.00  51.00   0.50    8.00    --   13.26 -99.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413287000
_diffrn_orient_matrix_UB_12      -0.0052751000
_diffrn_orient_matrix_UB_13      0.0206629000
_diffrn_orient_matrix_UB_21      0.0444288000
_diffrn_orient_matrix_UB_22      0.0031057000
_diffrn_orient_matrix_UB_23      0.0370110000
_diffrn_orient_matrix_UB_31      0.0063345000
_diffrn_orient_matrix_UB_32      0.0496981000
_diffrn_orient_matrix_UB_33      0.0140652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11174
_reflns_number_total             16552
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         16552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+2.9221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40277(3) 0.26212(2) 0.77168(2) 0.02569(10) Uani 1 1 d . . . . .
Cl1 Cl 0.43816(9) 0.25302(6) 0.90002(5) 0.0473(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22980(8) 0.26034(9) 0.69741(6) 0.0590(3) Uani 1 1 d . . . . .
N1 N 0.48225(19) 0.16505(15) 0.70973(14) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.5464(2) 0.35530(15) 0.77256(14) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.5850(2) 0.20332(18) 0.71702(17) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.6222(2) 0.31014(18) 0.75549(17) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.7450(2) 0.3358(2) 0.76668(19) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.8288(3) 0.4184(2) 0.8057(2) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.809492 0.476524 0.828260 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9437(3) 0.4142(2) 0.8111(2) 0.0394(8) Uani 1 1 d . . . . .
H5 H 1.001772 0.470472 0.838811 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9748(3) 0.3318(2) 0.7780(2) 0.0385(8) Uani 1 1 d . . . . .
H6 H 1.052867 0.332315 0.781709 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8907(3) 0.2459(2) 0.7383(2) 0.0332(7) Uani 1 1 d . . . . .
C8 C 0.9109(3) 0.1549(2) 0.7036(2) 0.0395(8) Uani 1 1 d . . . . .
H8 H 0.985703 0.148282 0.702596 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8211(3) 0.0767(2) 0.6716(2) 0.0365(7) Uani 1 1 d . . . . .
H9 H 0.835908 0.016579 0.648861 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7084(3) 0.0823(2) 0.67117(19) 0.0287(6) Uani 1 1 d . . . . .
H10 H 0.649114 0.026729 0.650203 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6855(2) 0.16925(19) 0.70155(17) 0.0243(6) Uani 1 1 d . . . . .
C12 C 0.7772(2) 0.2504(2) 0.73422(19) 0.0276(6) Uani 1 1 d . . . . .
C13 C 0.5675(2) 0.45587(18) 0.79678(18) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.6021(3) 0.50363(19) 0.74610(18) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.615674 0.469585 0.696572 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6165(2) 0.60053(19) 0.76795(18) 0.0265(6) Uani 1 1 d . . . . .
H15 H 0.640193 0.632877 0.733289 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5965(2) 0.65137(18) 0.84028(18) 0.0242(6) Uani 1 1 d . . . . .
C17 C 0.5598(3) 0.6026(2) 0.8892(2) 0.0332(7) Uani 1 1 d . . . . .
H17 H 0.544889 0.636444 0.938199 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5444(3) 0.5047(2) 0.86755(19) 0.0296(6) Uani 1 1 d . . . . .
H18 H 0.518300 0.471969 0.901101 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6112(2) 0.75689(19) 0.86392(17) 0.0246(6) Uani 1 1 d . . . . .
C20 C 0.5052(2) 0.79021(18) 0.87000(17) 0.0242(6) Uani 1 1 d . . . . .
C21 C 0.5063(3) 0.85827(19) 0.94289(18) 0.0284(6) Uani 1 1 d . . . . .
H21 H 0.576118 0.885874 0.988293 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4051(3) 0.8854(2) 0.9487(2) 0.0382(8) Uani 1 1 d . . . . .
H22 H 0.405881 0.931539 0.998266 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3030(3) 0.8455(2) 0.8826(2) 0.0390(8) Uani 1 1 d . . . . .
H23 H 0.234103 0.864428 0.886915 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3011(3) 0.7786(2) 0.8107(2) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.231342 0.751974 0.765137 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4011(2) 0.7501(2) 0.80483(19) 0.0293(6) Uani 1 1 d . . . . .
H25 H 0.398859 0.702467 0.755698 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7148(2) 0.81313(18) 0.87869(18) 0.0253(6) Uani 1 1 d . . . . .
C27 C 0.8191(2) 0.77231(19) 0.88334(19) 0.0289(6) Uani 1 1 d . . . . .
C28 C 0.8537(3) 0.7237(2) 0.9405(2) 0.0412(8) Uani 1 1 d . . . . .
H28 H 0.812256 0.718407 0.978241 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9490(3) 0.6829(2) 0.9428(3) 0.0488(10) Uani 1 1 d . . . . .
H29 H 0.972163 0.649675 0.981774 0.059 Uiso 1 1 calc R U . . .
C30 C 1.0094(3) 0.6909(2) 0.8880(3) 0.0503(10) Uani 1 1 d . . . . .
H30 H 1.073548 0.662357 0.889096 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9781(3) 0.7394(2) 0.8325(2) 0.0446(9) Uani 1 1 d . . . . .
H31 H 1.020570 0.744916 0.795461 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8831(3) 0.7812(2) 0.8303(2) 0.0358(7) Uani 1 1 d . . . . .
H32 H 0.862260 0.815896 0.792200 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7329(2) 0.91692(18) 0.89059(17) 0.0236(6) Uani 1 1 d . . . . .
C34 C 0.8375(3) 0.9764(2) 0.94671(19) 0.0303(6) Uani 1 1 d . . . . .
H34 H 0.894129 0.950449 0.977070 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8593(3) 1.0729(2) 0.9583(2) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.930072 1.112281 0.997000 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7787(3) 1.1119(2) 0.9141(2) 0.0328(7) Uani 1 1 d . . . . .
H36 H 0.793831 1.177639 0.921652 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6748(3) 1.0533(2) 0.85824(18) 0.0303(6) Uani 1 1 d . . . . .
H37 H 0.618566 1.079678 0.828037 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6526(3) 0.95693(19) 0.84616(17) 0.0261(6) Uani 1 1 d . . . . .
H38 H 0.581762 0.917951 0.807164 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4335(2) 0.06710(18) 0.66866(17) 0.0206(5) Uani 1 1 d . . . . .
C40 C 0.3815(3) 0.01633(19) 0.70996(18) 0.0267(6) Uani 1 1 d . . . . .
H40 H 0.378341 0.046889 0.764330 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2264(3) -0.5793(2) 0.3748(2) 0.0357(7) Uani 1 1 d . . . . .
H41 H 0.197939 -0.644192 0.342803 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3340(3) -0.07962(19) 0.67092(18) 0.0282(6) Uani 1 1 d . . . . .
H42 H 0.298722 -0.114583 0.699107 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3375(2) -0.12515(18) 0.59112(17) 0.0222(5) Uani 1 1 d . . . . .
C44 C 0.3832(2) -0.07177(18) 0.54850(17) 0.0229(5) Uani 1 1 d . . . . .
H44 H 0.382224 -0.101486 0.492808 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4297(2) 0.02367(19) 0.58612(17) 0.0251(6) Uani 1 1 d . . . . .
H45 H 0.458961 0.059657 0.556013 0.030 Uiso 1 1 calc R U . . .
C46 C 0.2910(2) -0.22926(18) 0.55018(17) 0.0232(5) Uani 1 1 d . . . . .
C47 C 0.1681(2) -0.26201(19) 0.54215(18) 0.0274(6) Uani 1 1 d . . . . .
C48 C 0.0869(3) -0.2141(2) 0.5102(2) 0.0375(7) Uani 1 1 d . . . . .
H48 H 0.110734 -0.159956 0.495639 0.045 Uiso 1 1 calc R U . . .
C49 C -0.0286(3) -0.2447(3) 0.4993(2) 0.0486(9) Uani 1 1 d . . . . .
H49 H -0.083679 -0.212615 0.475944 0.058 Uiso 1 1 calc R U . . .
C50 C -0.0632(3) -0.3218(3) 0.5224(3) 0.0510(10) Uani 1 1 d . . . . .
H50 H -0.142160 -0.342595 0.515258 0.061 Uiso 1 1 calc R U . . .
C51 C 0.0167(3) -0.3689(3) 0.5559(3) 0.0501(10) Uani 1 1 d . . . . .
H51 H -0.007233 -0.421821 0.571967 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1326(3) -0.3385(2) 0.5662(2) 0.0359(7) Uani 1 1 d . . . . .
H52 H 0.187552 -0.370448 0.589913 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3554(2) -0.28696(18) 0.52157(17) 0.0240(6) Uani 1 1 d . . . . .
C54 C 0.4814(2) -0.25309(18) 0.53861(18) 0.0230(5) Uani 1 1 d . . . . .
C55 C 0.5276(2) -0.26664(19) 0.47273(18) 0.0265(6) Uani 1 1 d . . . . .
H55 H 0.478627 -0.299205 0.416775 0.032 Uiso 1 1 calc R U . . .
C56 C 0.6432(3) -0.2337(2) 0.4872(2) 0.0308(6) Uani 1 1 d . . . . .
H56 H 0.672926 -0.242793 0.441578 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7157(3) -0.1869(2) 0.5693(2) 0.0324(7) Uani 1 1 d . . . . .
H57 H 0.795212 -0.164035 0.579742 0.039 Uiso 1 1 calc R U . . .
C58 C 0.6719(3) -0.1740(2) 0.6351(2) 0.0319(7) Uani 1 1 d . . . . .
H58 H 0.721577 -0.142271 0.691020 0.038 Uiso 1 1 calc R U . . .
C59 C 0.5558(2) -0.2070(2) 0.62055(18) 0.0279(6) Uani 1 1 d . . . . .
H59 H 0.526680 -0.198249 0.666555 0.033 Uiso 1 1 calc R U . . .
C60 C 0.3086(2) -0.38845(19) 0.47002(18) 0.0263(6) Uani 1 1 d . . . . .
C61 C 0.2103(3) -0.4170(2) 0.39940(19) 0.0292(6) Uani 1 1 d . . . . .
H61 H 0.170650 -0.371491 0.383421 0.035 Uiso 1 1 calc R U . . .
C62 C 0.1698(3) -0.5122(2) 0.3522(2) 0.0336(7) Uani 1 1 d . . . . .
H62 H 0.102890 -0.531161 0.303988 0.040 Uiso 1 1 calc R U . . .
C63 C 0.3243(3) -0.5515(2) 0.4443(2) 0.0388(8) Uani 1 1 d . . . . .
H63 H 0.363434 -0.597279 0.460253 0.047 Uiso 1 1 calc R U . . .
C64 C 0.3658(3) -0.4566(2) 0.4910(2) 0.0334(7) Uani 1 1 d . . . . .
H64 H 0.434326 -0.437927 0.537929 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl 0.03753(10) -0.08291(9) 0.72065(7) 0.0698(3) Uani 1 1 d . . . . .
Cl4 Cl 0.17462(12) 0.08843(9) 0.85320(8) 0.0786(4) Uani 1 1 d . . . . .
C65 C 0.0557(4) -0.0041(4) 0.8215(3) 0.0673(12) Uani 1 1 d . . . . .
H65A H -0.014101 0.021663 0.819729 0.081 Uiso 1 1 calc R U . . .
H65B H 0.065648 -0.038878 0.862977 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.1999(9) . ?
Zn1 Cl2 2.1711(10) . ?
Zn1 N1 2.096(2) . ?
Zn1 N2 2.111(2) . ?
N1 C1 1.284(3) . ?
N1 C39 1.422(3) . ?
N2 C2 1.283(4) . ?
N2 C13 1.427(3) . ?
C1 C2 1.521(4) . ?
C1 C11 1.471(4) . ?
C2 C3 1.465(4) . ?
C3 C4 1.383(4) . ?
C3 C12 1.416(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(4) . ?
C7 C8 1.428(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C11 C12 1.422(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(4) . ?
C16 C17 1.388(4) . ?
C16 C19 1.504(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.487(4) . ?
C19 C26 1.359(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(4) . ?
C26 C33 1.499(4) . ?
C27 C28 1.394(5) . ?
C27 C32 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(4) . ?
C33 C38 1.391(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 C45 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C41 C62 1.383(5) . ?
C41 C63 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(4) . ?
C43 C44 1.393(4) . ?
C43 C46 1.498(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.493(4) . ?
C46 C53 1.346(4) . ?
C47 C48 1.392(5) . ?
C47 C52 1.385(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.497(4) . ?
C53 C60 1.494(4) . ?
C54 C55 1.397(4) . ?
C54 C59 1.397(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.394(4) . ?
C60 C64 1.391(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.389(4) . ?
C64 H64 0.9500 . ?
Cl3 C65 1.774(5) . ?
Cl4 C65 1.739(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Zn1 Cl1 120.50(4) . . ?
N1 Zn1 Cl1 106.65(7) . . ?
N1 Zn1 Cl2 114.37(7) . . ?
N1 Zn1 N2 79.93(9) . . ?
N2 Zn1 Cl1 106.84(7) . . ?
N2 Zn1 Cl2 120.89(8) . . ?
C1 N1 Zn1 111.81(17) . . ?
C1 N1 C39 122.8(2) . . ?
C39 N1 Zn1 125.32(17) . . ?
C2 N2 Zn1 110.61(17) . . ?
C2 N2 C13 121.8(2) . . ?
C13 N2 Zn1 127.29(18) . . ?
N1 C1 C2 117.1(2) . . ?
N1 C1 C11 135.9(2) . . ?
C11 C1 C2 106.9(2) . . ?
N2 C2 C1 117.6(2) . . ?
N2 C2 C3 135.3(2) . . ?
C3 C2 C1 107.1(2) . . ?
C4 C3 C2 134.5(3) . . ?
C4 C3 C12 119.2(3) . . ?
C12 C3 C2 106.1(2) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 126.3(3) . . ?
C12 C7 C6 116.9(3) . . ?
C12 C7 C8 116.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C1 135.3(3) . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 C1 105.7(2) . . ?
C3 C12 C11 114.1(3) . . ?
C7 C12 C3 122.7(3) . . ?
C7 C12 C11 123.1(3) . . ?
C14 C13 N2 120.4(2) . . ?
C18 C13 N2 119.1(3) . . ?
C18 C13 C14 120.3(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C19 120.8(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C19 120.4(2) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.3(3) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C16 113.9(2) . . ?
C26 C19 C16 120.6(2) . . ?
C26 C19 C20 125.5(2) . . ?
C21 C20 C19 120.8(3) . . ?
C25 C20 C19 120.4(2) . . ?
C25 C20 C21 118.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C19 C26 C27 120.2(2) . . ?
C19 C26 C33 123.9(3) . . ?
C27 C26 C33 115.9(2) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 C32 118.6(3) . . ?
C32 C27 C26 120.8(3) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C26 118.8(3) . . ?
C38 C33 C26 123.0(2) . . ?
C38 C33 C34 118.2(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C40 C39 N1 118.6(2) . . ?
C40 C39 C45 120.1(2) . . ?
C45 C39 N1 121.2(2) . . ?
C39 C40 H40 120.3 . . ?
C42 C40 C39 119.3(3) . . ?
C42 C40 H40 120.3 . . ?
C62 C41 H41 120.2 . . ?
C63 C41 H41 120.2 . . ?
C63 C41 C62 119.6(3) . . ?
C40 C42 H42 119.5 . . ?
C40 C42 C43 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 118.8(2) . . ?
C42 C43 C46 121.2(2) . . ?
C44 C43 C46 120.0(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C39 C45 H45 120.2 . . ?
C44 C45 C39 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C43 114.6(2) . . ?
C53 C46 C43 121.7(2) . . ?
C53 C46 C47 123.7(2) . . ?
C48 C47 C46 119.3(3) . . ?
C52 C47 C46 121.8(3) . . ?
C52 C47 C48 118.9(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.5(3) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C46 C53 C54 121.9(2) . . ?
C46 C53 C60 123.6(2) . . ?
C60 C53 C54 114.5(2) . . ?
C55 C54 C53 120.7(2) . . ?
C59 C54 C53 121.1(2) . . ?
C59 C54 C55 118.2(2) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(3) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 119.8 . . ?
C58 C59 C54 120.4(3) . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C53 121.7(3) . . ?
C64 C60 C53 119.7(3) . . ?
C64 C60 C61 118.6(3) . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C41 C62 C61 120.6(3) . . ?
C41 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C41 C63 H63 119.9 . . ?
C41 C63 C64 120.1(3) . . ?
C64 C63 H63 119.9 . . ?
C60 C64 H64 119.5 . . ?
C63 C64 C60 121.0(3) . . ?
C63 C64 H64 119.5 . . ?
Cl3 C65 H65A 109.4 . . ?
Cl3 C65 H65B 109.4 . . ?
Cl4 C65 Cl3 111.3(3) . . ?
Cl4 C65 H65A 109.4 . . ?
Cl4 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -8.9(3) . . . . ?
Zn1 N1 C1 C11 166.6(3) . . . . ?
Zn1 N1 C39 C40 -46.1(3) . . . . ?
Zn1 N1 C39 C45 129.1(2) . . . . ?
Zn1 N2 C2 C1 15.5(3) . . . . ?
Zn1 N2 C2 C3 -161.8(3) . . . . ?
Zn1 N2 C13 C14 -132.4(2) . . . . ?
Zn1 N2 C13 C18 42.4(4) . . . . ?
N1 C1 C2 N2 -4.8(4) . . . . ?
N1 C1 C2 C3 173.2(2) . . . . ?
N1 C1 C11 C10 1.8(6) . . . . ?
N1 C1 C11 C12 -172.2(3) . . . . ?
N1 C39 C40 C42 -179.6(3) . . . . ?
N1 C39 C45 C44 179.2(3) . . . . ?
N2 C2 C3 C4 5.6(6) . . . . ?
N2 C2 C3 C12 179.4(3) . . . . ?
N2 C13 C14 C15 176.7(3) . . . . ?
N2 C13 C18 C17 -177.0(3) . . . . ?
C1 N1 C39 C40 129.8(3) . . . . ?
C1 N1 C39 C45 -55.1(4) . . . . ?
C1 C2 C3 C4 -171.8(3) . . . . ?
C1 C2 C3 C12 1.9(3) . . . . ?
C1 C11 C12 C3 -2.6(3) . . . . ?
C1 C11 C12 C7 174.0(3) . . . . ?
C2 N2 C13 C14 54.5(4) . . . . ?
C2 N2 C13 C18 -130.7(3) . . . . ?
C2 C1 C11 C10 177.6(3) . . . . ?
C2 C1 C11 C12 3.6(3) . . . . ?
C2 C3 C4 C5 173.5(3) . . . . ?
C2 C3 C12 C7 -176.3(3) . . . . ?
C2 C3 C12 C11 0.4(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C3 C12 C7 -1.3(5) . . . . ?
C4 C3 C12 C11 175.3(3) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C5 C6 C7 C8 -177.9(4) . . . . ?
C5 C6 C7 C12 0.7(5) . . . . ?
C6 C7 C8 C9 175.9(4) . . . . ?
C6 C7 C12 C3 0.8(5) . . . . ?
C6 C7 C12 C11 -175.6(3) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C7 C12 C3 179.5(3) . . . . ?
C8 C7 C12 C11 3.2(5) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C9 C10 C11 C1 -174.9(3) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C3 -177.8(3) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C11 C1 C2 N2 178.5(2) . . . . ?
C11 C1 C2 C3 -3.5(3) . . . . ?
C12 C3 C4 C5 0.4(5) . . . . ?
C12 C7 C8 C9 -2.7(5) . . . . ?
C13 N2 C2 C1 -170.5(2) . . . . ?
C13 N2 C2 C3 12.3(5) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 -2.2(5) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C19 -179.5(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C19 C20 120.7(3) . . . . ?
C15 C16 C19 C26 -60.1(4) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?
C16 C19 C20 C21 126.3(3) . . . . ?
C16 C19 C20 C25 -50.0(4) . . . . ?
C16 C19 C26 C27 -8.5(4) . . . . ?
C16 C19 C26 C33 171.1(3) . . . . ?
C17 C16 C19 C20 -57.5(4) . . . . ?
C17 C16 C19 C26 121.7(3) . . . . ?
C18 C13 C14 C15 1.9(4) . . . . ?
C19 C16 C17 C18 179.2(3) . . . . ?
C19 C20 C21 C22 -177.2(3) . . . . ?
C19 C20 C25 C24 178.2(3) . . . . ?
C19 C26 C27 C28 -56.6(4) . . . . ?
C19 C26 C27 C32 122.8(3) . . . . ?
C19 C26 C33 C34 145.9(3) . . . . ?
C19 C26 C33 C38 -36.7(4) . . . . ?
C20 C19 C26 C27 170.6(3) . . . . ?
C20 C19 C26 C33 -9.8(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C20 C25 C24 1.8(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C20 -1.9(5) . . . . ?
C25 C20 C21 C22 -0.8(4) . . . . ?
C26 C19 C20 C21 -52.9(4) . . . . ?
C26 C19 C20 C25 130.8(3) . . . . ?
C26 C27 C28 C29 177.8(3) . . . . ?
C26 C27 C32 C31 -177.4(3) . . . . ?
C26 C33 C34 C35 178.5(3) . . . . ?
C26 C33 C38 C37 -178.5(3) . . . . ?
C27 C26 C33 C34 -34.5(4) . . . . ?
C27 C26 C33 C38 142.9(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C27 C32 C31 2.1(4) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C27 -1.1(5) . . . . ?
C32 C27 C28 C29 -1.6(4) . . . . ?
C33 C26 C27 C28 123.8(3) . . . . ?
C33 C26 C27 C32 -56.8(4) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C33 C38 C37 -1.1(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C38 C33 C34 C35 1.0(4) . . . . ?
C39 N1 C1 C2 174.7(2) . . . . ?
C39 N1 C1 C11 -9.8(5) . . . . ?
C39 C40 C42 C43 -0.3(5) . . . . ?
C40 C39 C45 C44 -5.8(4) . . . . ?
C40 C42 C43 C44 -4.0(4) . . . . ?
C40 C42 C43 C46 177.4(3) . . . . ?
C41 C63 C64 C60 1.5(5) . . . . ?
C42 C43 C44 C45 3.4(4) . . . . ?
C42 C43 C46 C47 56.2(4) . . . . ?
C42 C43 C46 C53 -125.3(3) . . . . ?
C43 C44 C45 C39 1.4(4) . . . . ?
C43 C46 C47 C48 47.9(4) . . . . ?
C43 C46 C47 C52 -131.6(3) . . . . ?
C43 C46 C53 C54 8.0(4) . . . . ?
C43 C46 C53 C60 -171.3(3) . . . . ?
C44 C43 C46 C47 -122.4(3) . . . . ?
C44 C43 C46 C53 56.1(4) . . . . ?
C45 C39 C40 C42 5.2(4) . . . . ?
C46 C43 C44 C45 -178.0(3) . . . . ?
C46 C47 C48 C49 177.8(3) . . . . ?
C46 C47 C52 C51 -178.4(3) . . . . ?
C46 C53 C54 C55 -126.9(3) . . . . ?
C46 C53 C54 C59 53.0(4) . . . . ?
C46 C53 C60 C61 49.3(4) . . . . ?
C46 C53 C60 C64 -132.6(3) . . . . ?
C47 C46 C53 C54 -173.7(3) . . . . ?
C47 C46 C53 C60 7.1(5) . . . . ?
C47 C48 C49 C50 1.7(5) . . . . ?
C48 C47 C52 C51 2.1(5) . . . . ?
C48 C49 C50 C51 -0.3(6) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C47 -0.7(5) . . . . ?
C52 C47 C48 C49 -2.6(5) . . . . ?
C53 C46 C47 C48 -130.5(3) . . . . ?
C53 C46 C47 C52 50.0(4) . . . . ?
C53 C54 C55 C56 178.3(3) . . . . ?
C53 C54 C59 C58 -178.4(3) . . . . ?
C53 C60 C61 C62 179.2(3) . . . . ?
C53 C60 C64 C63 179.9(3) . . . . ?
C54 C53 C60 C61 -130.0(3) . . . . ?
C54 C53 C60 C64 48.1(4) . . . . ?
C54 C55 C56 C57 0.8(4) . . . . ?
C55 C54 C59 C58 1.4(4) . . . . ?
C55 C56 C57 C58 0.0(5) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C54 -0.6(5) . . . . ?
C59 C54 C55 C56 -1.5(4) . . . . ?
C60 C53 C54 C55 52.4(4) . . . . ?
C60 C53 C54 C59 -127.7(3) . . . . ?
C60 C61 C62 C41 0.2(4) . . . . ?
C61 C60 C64 C63 -1.9(5) . . . . ?
C62 C41 C63 C64 -0.1(5) . . . . ?
C63 C41 C62 C61 -0.7(5) . . . . ?
C64 C60 C61 C62 1.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 99.4 19.5 ?
2 0.000 0.500 1.000 427.8 117.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# 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_exp_1365
_database_code_depnum_ccdc_archive 'CCDC 2215755'
loop_
_audit_author_name
_audit_author_address
'Ryo  TANAKA'
;Hiroshima University
Japan
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_exp_1365            
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Pd1             2.52 eA-3
RESPONSE: The large residual density close to palladium is because of the effect of Fourier series truncation.
;
# Added during the CSD deposition process: Thursday 27 October 2022 12:23 PM
# end Validation Reply Form

_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'C65 H46 N2 Cl4 Pd1'
_chemical_formula_moiety         'C64 H44 Cl2 N2 Pd, C H2 Cl2'
_chemical_formula_sum            'C65 H46 Cl4 N2 Pd'
_chemical_formula_weight         1103.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H46N2PdCl4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3224(2)
_cell_length_b                   14.5950(3)
_cell_length_c                   19.1625(4)
_cell_angle_alpha                102.491(2)
_cell_angle_beta                 92.7730(10)
_cell_angle_gamma                109.549(2)
_cell_volume                     3143.33(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38091
_cell_measurement_temperature    123.04(10)
_cell_measurement_theta_max      29.8360
_cell_measurement_theta_min      1.9100
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.35a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 0 2 0.0563
17 -7 -2 0.0865
-13 1 -13 0.0411
10 -19 -1 0.1136
10 -20 9 0.1127
-10 16 11 0.1516
-2 16 11 0.1463
15 3 3 0.0871
0 19 -13 0.1289
16 0 -4 0.0683
0 1 26 0.0927
-6 6 -25 0.0375
1 5 -27 0.0409
12 1 -20 0.0524
5 -8 -22 0.0567
7 -10 24 0.1032
-2 -8 26 0.1069
0 5 23 0.0834
-10 7 21 0.1027
1 -1 -26 0.0204

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16.4014 0.2151 1.8220 0.1576 -0.0720 0.9849
17.3674 -6.8070 -1.9632 0.1456 -0.0722 -0.9867
-13.3332 0.9081 -13.1825 -0.0127 -0.5927 0.8053
9.6600 -19.3634 -1.1722 0.8208 -0.3917 -0.4159
9.8934 -19.5730 8.6953 0.8999 -0.0238 -0.4355
-10.1407 15.7723 10.8499 -0.5756 0.6704 0.4682
-2.0153 15.7948 11.2944 -0.6501 0.7596 -0.0218
14.8021 2.8702 2.8521 -0.2554 0.3024 -0.9183
-0.2003 18.7969 -13.2404 -0.9873 -0.0784 -0.1384
16.2260 0.4661 -4.4737 -0.2075 -0.0139 -0.9781
0.0268 1.1814 25.6872 0.1293 0.9911 -0.0309
-6.1311 5.9427 -24.7490 -0.4036 -0.8506 0.3371
1.3331 4.6257 -26.9996 -0.4276 -0.8984 -0.0996
11.9641 0.9213 -20.2001 -0.3027 -0.6319 -0.7135
4.8167 -8.0598 -21.9630 0.1789 -0.9623 -0.2050
7.1814 -9.7245 23.7524 0.5662 0.7379 -0.3674
-1.5859 -8.3340 26.2642 0.6010 0.7856 0.1470
-0.1472 5.2585 23.4134 -0.0793 0.9954 -0.0535
-10.3448 6.6214 20.6418 -0.0679 0.8315 0.5513
0.6584 -1.3271 -25.7732 -0.1295 -0.9915 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.822
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -19.00   0.50    4.00    --  -15.15 137.00 -69.00  132
  2  ω    -81.00 -19.00   0.50    4.00    --  -15.15 132.00 114.00  124
  3  ω     32.00  83.00   0.50    4.00    --   16.55-137.00-131.00  102
  4  ω     37.00  82.00   0.50    4.00    --   16.55-132.00  45.00   90
  5  ω    -45.00  62.00   0.50    4.00    --  -15.15  57.00 -90.00  214
  6  ω    -22.00  66.00   0.50    4.00    --  -15.15  19.00  60.00  176
  7  ω    -22.00  58.00   0.50    4.00    --  -15.15  19.00 120.00  160
  8  ω    -21.00  99.00   0.50    4.00    --   16.55  38.00-180.00  240
  9  ω    -21.00  97.00   0.50    4.00    --   16.55  38.00   0.00  236
 10  ω    -56.00  -2.00   0.50    4.00    --   16.55 -57.00-150.00  108
 11  ω    -21.00  96.00   0.50    4.00    --   16.55  77.00-180.00  234
 12  ω     13.00  46.00   0.50    4.00    --   16.55 -57.00-150.00   66
 13  ω    -22.00  96.00   0.50    4.00    --   16.55  77.00   0.00  236
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094313000
_diffrn_orient_matrix_UB_12      -0.0475305000
_diffrn_orient_matrix_UB_13      0.0072300000
_diffrn_orient_matrix_UB_21      0.0088549000
_diffrn_orient_matrix_UB_22      0.0223712000
_diffrn_orient_matrix_UB_23      0.0375461000
_diffrn_orient_matrix_UB_31      -0.0602426000
_diffrn_orient_matrix_UB_32      -0.0085320000
_diffrn_orient_matrix_UB_33      -0.0007468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13388
_reflns_number_total             15712
_reflns_odcompleteness_completeness 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.564
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15712
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+1.2146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C65 \\sim C47: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C69 \\sim C51: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C68 \\sim C77: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C66 \\sim C48: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C67 \\sim C49: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
3. Others
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=
 Sof(C74)=Sof(H74)=Sof(C75)=1-FVAR(1)
 Sof(C38)=Sof(H38)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C56)=Sof(H56)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58)=FVAR(1)
 Sof(C50)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C77)=
 Sof(H77)=Sof(C51)=Sof(H51)=1-FVAR(2)
 Sof(C46)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=
 Sof(H68)=Sof(C69)=Sof(H69)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C43(H43), C44(H44), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C55(H55), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C38(H38), C54(H54), C56(H56), C57(H57), C58(H58), C70(H70), C71(H71),
  C72(H72), C73(H73), C74(H74), C47(H47), C48(H48), C49(H49), C77(H77), C51(H51)
4.c Fitted hexagon refined as free rotating group:
 C46(C65,C66,C67,C68,C69), C50(C47,C48,C49,C77,C51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36462(2) 0.31482(2) 0.59692(2) 0.02367(6) Uani 1 1 d . . . . .
Cl1 Cl 0.19194(5) 0.21163(5) 0.52971(3) 0.03657(14) Uani 1 1 d . . . . .
Cl2 Cl 0.26983(5) 0.39468(5) 0.67284(3) 0.03628(14) Uani 1 1 d . . . . .
N1 N 0.45974(16) 0.24586(14) 0.53609(10) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.52622(16) 0.39630(15) 0.65404(10) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.56784(19) 0.27900(17) 0.56266(12) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.67099(19) 0.25574(18) 0.54263(13) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.6927(2) 0.1890(2) 0.48746(13) 0.0309(5) Uani 1 1 d . . . . .
H3 H 0.632491 0.144437 0.450480 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8080(2) 0.1886(2) 0.48744(15) 0.0378(6) Uani 1 1 d . . . . .
H4 H 0.823956 0.142617 0.449811 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8968(2) 0.2523(2) 0.53974(15) 0.0390(6) Uani 1 1 d . . . . .
H5 H 0.972028 0.248187 0.538570 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8775(2) 0.3244(2) 0.59574(13) 0.0350(6) Uani 1 1 d . . . . .
C7 C 0.7634(2) 0.3230(2) 0.59582(13) 0.0307(5) Uani 1 1 d . . . . .
C8 C 0.9617(2) 0.3978(2) 0.65115(15) 0.0414(7) Uani 1 1 d . . . . .
H8 H 1.039740 0.400048 0.654461 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9309(2) 0.4660(2) 0.70033(15) 0.0426(7) Uani 1 1 d . . . . .
H9 H 0.989533 0.516004 0.735824 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8156(2) 0.4642(2) 0.69993(14) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.796684 0.511859 0.734594 0.043 Uiso 1 1 calc R U . . .
C11 C 0.73126(19) 0.39177(19) 0.64801(13) 0.0295(5) Uani 1 1 d . . . . .
C12 C 0.60568(19) 0.36395(17) 0.62887(12) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.41662(18) 0.16466(17) 0.47308(12) 0.0256(4) Uani 1 1 d . . . . .
C14 C 0.3802(2) 0.18249(18) 0.40982(13) 0.0308(5) Uani 1 1 d . . . . .
H14 H 0.382547 0.247771 0.408358 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3399(2) 0.1039(2) 0.34823(13) 0.0350(5) Uani 1 1 d . . . . .
H15 H 0.314536 0.116042 0.304636 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3361(2) 0.00858(18) 0.34925(13) 0.0289(5) Uani 1 1 d . . . . .
C17 C 0.3695(2) -0.00861(18) 0.41416(13) 0.0302(5) Uani 1 1 d . . . . .
H17 H 0.365346 -0.074199 0.416015 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4088(2) 0.06897(18) 0.47629(13) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.430194 0.056402 0.520620 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2891(2) -0.07694(19) 0.28309(13) 0.0315(5) Uani 1 1 d . . . . .
C20 C 0.1628(2) -0.1023(2) 0.25984(15) 0.0380(6) Uani 1 1 d . . . . .
C21 C 0.0838(2) -0.1233(3) 0.30933(18) 0.0477(7) Uani 1 1 d . . . . .
H21 H 0.111677 -0.120257 0.357184 0.057 Uiso 1 1 calc R U . . .
C22 C -0.0357(3) -0.1487(3) 0.2897(2) 0.0623(10) Uani 1 1 d . . . . .
H22 H -0.088765 -0.165729 0.323271 0.075 Uiso 1 1 calc R U . . .
C23 C -0.0744(3) -0.1487(3) 0.2225(2) 0.0722(12) Uani 1 1 d . . . . .
H23 H -0.155313 -0.165554 0.209268 0.087 Uiso 1 1 calc R U . . .
C24 C 0.0010(4) -0.1246(3) 0.1726(2) 0.0686(12) Uani 1 1 d . . . . .
H24 H -0.027757 -0.122522 0.126331 0.082 Uiso 1 1 calc R U . . .
C25 C 0.1220(3) -0.1030(3) 0.19098(17) 0.0516(8) Uani 1 1 d . . . . .
H25 H 0.174050 -0.089248 0.156422 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3548(2) -0.12621(19) 0.25104(13) 0.0325(5) Uani 1 1 d . . . . .
C27 C 0.4831(2) -0.09069(19) 0.27452(13) 0.0301(5) Uani 1 1 d . . . . .
C28 C 0.5349(2) -0.1564(2) 0.29038(14) 0.0368(6) Uani 1 1 d . . . . .
H28 H 0.488432 -0.224724 0.285324 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6529(3) -0.1240(2) 0.31344(15) 0.0405(6) Uani 1 1 d . . . . .
H29 H 0.686487 -0.169800 0.324710 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7218(2) -0.0251(2) 0.32002(15) 0.0397(6) Uani 1 1 d . . . . .
H30 H 0.802597 -0.002568 0.336296 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6731(2) 0.0406(2) 0.30294(15) 0.0381(6) Uani 1 1 d . . . . .
H31 H 0.720733 0.108251 0.306763 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5540(2) 0.00858(19) 0.27998(14) 0.0344(5) Uani 1 1 d . . . . .
H32 H 0.521257 0.054475 0.268048 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3075(2) -0.2209(2) 0.19218(14) 0.0351(6) Uani 1 1 d . . . . .
C34 C 0.2054(2) -0.2979(2) 0.19508(15) 0.0394(6) Uani 1 1 d . . . . .
H34 H 0.162365 -0.289407 0.234280 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1652(2) -0.3870(2) 0.14152(16) 0.0434(7) Uani 1 1 d . . . . .
H35 H 0.095200 -0.438636 0.144312 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2269(3) -0.4008(2) 0.08421(17) 0.0477(7) Uani 1 1 d . . . . .
H36 H 0.198914 -0.461400 0.047362 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3292(3) -0.3260(3) 0.08079(17) 0.0515(8) Uani 1 1 d . . . . .
H37 H 0.372307 -0.335662 0.041836 0.062 Uiso 1 1 calc R U . . .
C39 C 0.55458(19) 0.47858(18) 0.71670(13) 0.0274(5) Uani 1 1 d . . . . .
C40 C 0.59315(19) 0.46895(18) 0.78351(13) 0.0277(5) Uani 1 1 d . . . . .
H40 H 0.599095 0.407444 0.788658 0.033 Uiso 1 1 calc R U . . .
C41 C 0.62273(19) 0.55163(18) 0.84247(13) 0.0286(5) Uani 1 1 d . . . . .
H41 H 0.649098 0.546103 0.888259 0.034 Uiso 1 1 calc R U . . .
C42 C 0.6145(2) 0.64176(18) 0.83566(13) 0.0323(5) Uani 1 1 d . . . . .
C43 C 0.5706(3) 0.6470(2) 0.76853(14) 0.0419(6) Uani 1 1 d . . . . .
H43 H 0.561216 0.707376 0.763494 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5407(3) 0.56549(19) 0.70911(14) 0.0364(6) Uani 1 1 d . . . . .
H44 H 0.510963 0.569841 0.663746 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6465(2) 0.73219(18) 0.89776(14) 0.0343(5) Uani 1 1 d . . . . .
C46 C 0.5513(9) 0.7851(6) 0.9051(7) 0.0337(17) Uani 0.60(2) 1 d G . P A 2
C65 C 0.5814(10) 0.8844(5) 0.9014(5) 0.047(2) Uani 0.60(2) 1 d G U P A 2
H65 H 0.656967 0.919629 0.891759 0.056 Uiso 0.60(2) 1 calc R U P A 2
C66 C 0.5009(12) 0.9322(5) 0.9117(6) 0.067(4) Uani 0.60(2) 1 d G U P A 2
H66 H 0.521427 1.000072 0.909102 0.080 Uiso 0.60(2) 1 calc R U P A 2
C67 C 0.3903(12) 0.8807(8) 0.9258(6) 0.082(3) Uani 0.60(2) 1 d G U P A 2
H67 H 0.335297 0.913322 0.932791 0.099 Uiso 0.60(2) 1 calc R U P A 2
C68 C 0.3603(9) 0.7813(8) 0.9295(7) 0.072(3) Uani 0.60(2) 1 d G U P A 2
H68 H 0.284705 0.746129 0.939137 0.087 Uiso 0.60(2) 1 calc R U P A 2
C69 C 0.4408(9) 0.7336(6) 0.9192(8) 0.049(2) Uani 0.60(2) 1 d G U P A 2
H69 H 0.420243 0.665684 0.921793 0.059 Uiso 0.60(2) 1 calc R U P A 2
C52 C 0.7440(2) 0.7654(2) 0.94526(14) 0.0364(6) Uani 1 1 d . . . . .
C55 C 0.3696(3) -0.2363(2) 0.13421(15) 0.0438(7) Uani 1 1 d . . . . .
H55 H 0.439989 -0.185147 0.131236 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7633(2) 0.8501(2) 1.00996(14) 0.0355(6) Uani 1 1 d . . . . .
C60 C 0.8517(2) 0.9417(2) 1.01612(18) 0.0491(8) Uani 1 1 d . . . . .
H60 H 0.900787 0.949806 0.979452 0.059 Uiso 1 1 calc R U . . .
C61 C 0.8691(3) 1.0218(2) 1.07555(19) 0.0534(8) Uani 1 1 d . . . . .
H61 H 0.928287 1.084670 1.078518 0.064 Uiso 1 1 calc R U . . .
C62 C 0.8005(3) 1.0101(2) 1.12997(17) 0.0482(8) Uani 1 1 d . . . . .
H62 H 0.813623 1.064270 1.170973 0.058 Uiso 1 1 calc R U . . .
C63 C 0.7121(2) 0.9189(2) 1.12487(15) 0.0411(6) Uani 1 1 d . . . . .
H63 H 0.664830 0.910657 1.162384 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6931(2) 0.8397(2) 1.06462(14) 0.0351(5) Uani 1 1 d . . . . .
H64 H 0.631494 0.777948 1.060787 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9765(6) 0.6975(6) 0.8539(7) 0.053(3) Uani 0.578(18) 1 d . . P B 1
H38 H 1.006105 0.694428 0.808891 0.063 Uiso 0.578(18) 1 calc R U P B 1
C53 C 0.8385(12) 0.7333(9) 0.9312(7) 0.029(2) Uani 0.578(18) 1 d . . P B 1
C54 C 0.8818(6) 0.7266(6) 0.8644(5) 0.0400(19) Uani 0.578(18) 1 d . . P B 1
H54 H 0.845332 0.742299 0.826063 0.048 Uiso 0.578(18) 1 calc R U P B 1
C56 C 1.0295(8) 0.6724(10) 0.9105(9) 0.060(4) Uani 0.578(18) 1 d . . P B 1
H56 H 1.093392 0.650333 0.903461 0.072 Uiso 0.578(18) 1 calc R U P B 1
C57 C 0.9878(6) 0.6800(6) 0.9752(7) 0.055(3) Uani 0.578(18) 1 d . . P B 1
H57 H 1.023939 0.664624 1.013718 0.066 Uiso 0.578(18) 1 calc R U P B 1
C58 C 0.8930(9) 0.7102(7) 0.9853(6) 0.036(2) Uani 0.578(18) 1 d . . P B 1
H58 H 0.865279 0.714861 1.030914 0.043 Uiso 0.578(18) 1 calc R U P B 1
C70 C 0.8987(9) 0.6990(9) 0.8862(6) 0.040(2) Uani 0.422(18) 1 d . . P B -1
H70 H 0.871699 0.710815 0.842875 0.048 Uiso 0.422(18) 1 calc R U P B -1
C71 C 0.9931(9) 0.6657(11) 0.8886(9) 0.043(4) Uani 0.422(18) 1 d . . P B -1
H71 H 1.030791 0.655666 0.846977 0.051 Uiso 0.422(18) 1 calc R U P B -1
C72 C 1.0314(9) 0.6474(9) 0.9522(9) 0.053(3) Uani 0.422(18) 1 d . . P B -1
H72 H 1.095618 0.625369 0.954092 0.063 Uiso 0.422(18) 1 calc R U P B -1
C73 C 0.9774(8) 0.6610(9) 1.0108(7) 0.049(3) Uani 0.422(18) 1 d . . P B -1
H73 H 1.001865 0.645929 1.053322 0.059 Uiso 0.422(18) 1 calc R U P B -1
C74 C 0.8846(12) 0.6974(11) 1.0098(7) 0.034(3) Uani 0.422(18) 1 d . . P B -1
H74 H 0.849878 0.709986 1.052330 0.041 Uiso 0.422(18) 1 calc R U P B -1
C75 C 0.8447(17) 0.7146(13) 0.9478(10) 0.030(3) Uani 0.422(18) 1 d . . P B -1
Cl3 Cl 0.37663(8) 0.45139(8) 0.93834(5) 0.0613(2) Uani 1 1 d . . . . .
Cl4 Cl 0.18738(12) 0.48014(14) 0.86008(7) 0.1039(5) Uani 1 1 d . . . . .
C76 C 0.2998(3) 0.4328(3) 0.85369(19) 0.0641(10) Uani 1 1 d . . . . .
H76A H 0.354151 0.465993 0.822763 0.077 Uiso 1 1 calc R U . . .
H76B H 0.267238 0.360089 0.830328 0.077 Uiso 1 1 calc R U . . .
C50 C 0.5812(12) 0.7901(8) 0.9004(10) 0.031(2) Uani 0.40(2) 1 d G . P A -2
C47 C 0.6252(13) 0.8869(7) 0.8909(7) 0.042(2) Uani 0.40(2) 1 d G U P A -2
H47 H 0.703455 0.913674 0.882041 0.051 Uiso 0.40(2) 1 calc R U P A -2
C48 C 0.5549(17) 0.9445(7) 0.8943(8) 0.065(4) Uani 0.40(2) 1 d G U P A -2
H48 H 0.585002 1.010629 0.887765 0.078 Uiso 0.40(2) 1 calc R U P A -2
C49 C 0.4404(15) 0.9052(9) 0.9072(9) 0.067(5) Uani 0.40(2) 1 d G U P A -2
H49 H 0.392359 0.944607 0.909501 0.080 Uiso 0.40(2) 1 calc R U P A -2
C77 C 0.3964(12) 0.8084(10) 0.9167(9) 0.059(4) Uani 0.40(2) 1 d G U P A -2
H77 H 0.318167 0.781630 0.925515 0.071 Uiso 0.40(2) 1 calc R U P A -2
C51 C 0.4667(12) 0.7508(9) 0.9133(11) 0.039(3) Uani 0.40(2) 1 d G U P A -2
H51 H 0.436619 0.684672 0.919792 0.047 Uiso 0.40(2) 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2817(6) . ?
Pd1 Cl2 2.2763(6) . ?
Pd1 N1 2.0395(18) . ?
Pd1 N2 2.0540(19) . ?
N1 C1 1.290(3) . ?
N1 C13 1.429(3) . ?
N2 C12 1.293(3) . ?
N2 C39 1.435(3) . ?
C1 C2 1.469(3) . ?
C1 C12 1.497(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.416(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(4) . ?
C6 C7 1.400(3) . ?
C6 C8 1.417(4) . ?
C7 C11 1.426(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 C12 1.468(3) . ?
C13 C14 1.379(3) . ?
C13 C18 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 C17 1.391(4) . ?
C16 C19 1.504(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.494(3) . ?
C19 C26 1.340(4) . ?
C20 C21 1.398(4) . ?
C20 C25 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.426(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.501(3) . ?
C26 C33 1.499(3) . ?
C27 C28 1.391(4) . ?
C27 C32 1.397(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C33 C55 1.400(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C55 1.394(4) . ?
C39 C40 1.396(3) . ?
C39 C44 1.372(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 C43 1.398(4) . ?
C42 C45 1.497(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.602(8) . ?
C45 C52 1.349(4) . ?
C45 C50 1.343(9) . ?
C46 C65 1.3900 . ?
C46 C69 1.3900 . ?
C46 C47 1.551(15) . ?
C46 C51 1.031(15) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C65 C50 1.372(13) . ?
C65 C47 0.578(7) . ?
C65 C48 1.064(13) . ?
C65 C49 1.865(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C66 C47 1.889(9) . ?
C66 C48 0.744(10) . ?
C66 C49 0.707(12) . ?
C66 C77 1.860(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C67 C49 0.752(12) . ?
C67 C77 1.059(16) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C68 C49 1.900(14) . ?
C68 C77 0.591(12) . ?
C68 C51 1.545(15) . ?
C69 H69 0.9500 . ?
C69 C50 1.743(16) . ?
C69 C77 1.384(16) . ?
C52 C59 1.494(3) . ?
C52 C53 1.411(14) . ?
C52 C75 1.650(18) . ?
C55 H55 0.9500 . ?
C59 C60 1.390(4) . ?
C59 C64 1.392(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(4) . ?
C64 H64 0.9500 . ?
C38 H38 0.9500 . ?
C38 C54 1.379(9) . ?
C38 C56 1.415(15) . ?
C38 C70 1.170(12) . ?
C38 C71 0.940(16) . ?
C53 C54 1.409(15) . ?
C53 C58 1.370(11) . ?
C53 C70 1.292(17) . ?
C53 C74 1.822(17) . ?
C54 H54 0.9500 . ?
C54 C70 0.708(9) . ?
C54 C71 1.954(17) . ?
C54 C75 1.714(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.361(16) . ?
C56 C70 1.842(15) . ?
C56 C71 0.568(12) . ?
C56 C72 0.950(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(13) . ?
C57 C71 1.635(17) . ?
C57 C72 0.902(11) . ?
C57 C73 0.791(10) . ?
C57 C74 1.532(15) . ?
C58 H58 0.9500 . ?
C58 C70 1.879(13) . ?
C58 C73 1.561(15) . ?
C58 C74 0.543(10) . ?
C58 C75 0.94(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.405(16) . ?
C70 C75 1.40(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(18) . ?
C72 H72 0.9500 . ?
C72 C73 1.344(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.414(18) . ?
C74 H74 0.9500 . ?
C74 C75 1.367(14) . ?
Cl3 C76 1.758(4) . ?
Cl4 C76 1.741(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C50 C47 1.3900 . ?
C50 C51 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C51 1.3900 . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pd1 Cl1 90.30(2) . . ?
N1 Pd1 Cl1 93.82(5) . . ?
N1 Pd1 Cl2 175.20(5) . . ?
N1 Pd1 N2 81.02(7) . . ?
N2 Pd1 Cl1 174.29(6) . . ?
N2 Pd1 Cl2 94.75(5) . . ?
C1 N1 Pd1 112.79(15) . . ?
C1 N1 C13 120.44(19) . . ?
C13 N1 Pd1 126.65(14) . . ?
C12 N2 Pd1 112.49(15) . . ?
C12 N2 C39 120.54(19) . . ?
C39 N2 Pd1 126.94(15) . . ?
N1 C1 C2 135.4(2) . . ?
N1 C1 C12 116.99(19) . . ?
C2 C1 C12 107.55(19) . . ?
C3 C2 C1 135.1(2) . . ?
C3 C2 C7 119.6(2) . . ?
C7 C2 C1 105.3(2) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(2) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 116.4(2) . . ?
C7 C6 C8 116.7(2) . . ?
C8 C6 C5 126.9(2) . . ?
C2 C7 C11 114.4(2) . . ?
C6 C7 C2 122.9(2) . . ?
C6 C7 C11 122.7(2) . . ?
C6 C8 H8 119.8 . . ?
C9 C8 C6 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.5(2) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C7 C11 C12 104.93(19) . . ?
C10 C11 C7 119.3(2) . . ?
C10 C11 C12 135.8(2) . . ?
N2 C12 C1 116.52(19) . . ?
N2 C12 C11 135.6(2) . . ?
C11 C12 C1 107.81(19) . . ?
C14 C13 N1 119.2(2) . . ?
C14 C13 C18 120.6(2) . . ?
C18 C13 N1 120.2(2) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 C19 121.1(2) . . ?
C17 C16 C19 120.2(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.4(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C16 113.0(2) . . ?
C26 C19 C16 122.2(2) . . ?
C26 C19 C20 124.7(2) . . ?
C21 C20 C19 119.3(3) . . ?
C25 C20 C19 121.7(3) . . ?
C25 C20 C21 119.0(3) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 119.2(3) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C19 C26 C27 121.1(2) . . ?
C19 C26 C33 123.8(2) . . ?
C33 C26 C27 115.1(2) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 C32 118.2(2) . . ?
C32 C27 C26 121.0(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C26 121.8(2) . . ?
C34 C33 C55 118.1(2) . . ?
C55 C33 C26 120.1(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C55 120.3(3) . . ?
C55 C37 H37 119.8 . . ?
C40 C39 N2 120.4(2) . . ?
C44 C39 N2 118.2(2) . . ?
C44 C39 C40 121.4(2) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.5(2) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 118.4(2) . . ?
C41 C42 C45 122.6(2) . . ?
C43 C42 C45 118.9(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 C43 119.2(2) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C42 C45 C46 113.7(5) . . ?
C52 C45 C42 124.1(3) . . ?
C52 C45 C46 122.1(5) . . ?
C50 C45 C42 117.0(8) . . ?
C50 C45 C46 10.4(7) . . ?
C50 C45 C52 118.3(8) . . ?
C65 C46 C45 119.9(5) . . ?
C65 C46 C69 120.0 . . ?
C65 C46 C47 21.8(3) . . ?
C69 C46 C45 120.0(4) . . ?
C69 C46 C47 141.5(3) . . ?
C47 C46 C45 98.5(4) . . ?
C51 C46 C45 124.6(8) . . ?
C51 C46 C65 115.5(7) . . ?
C51 C46 C69 5.1(12) . . ?
C51 C46 C47 136.8(9) . . ?
C46 C65 H65 120.0 . . ?
C46 C65 C49 102.4(5) . . ?
C66 C65 C46 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C49 18.7(5) . . ?
C50 C65 C46 15.4(6) . . ?
C50 C65 H65 104.6 . . ?
C50 C65 C66 135.4(6) . . ?
C50 C65 C49 117.5(7) . . ?
C47 C65 C46 94.9(16) . . ?
C47 C65 H65 26.4 . . ?
C47 C65 C66 144.1(17) . . ?
C47 C65 C50 79.7(12) . . ?
C47 C65 C48 112.2(18) . . ?
C47 C65 C49 157(2) . . ?
C48 C65 C46 148.9(7) . . ?
C48 C65 H65 89.6 . . ?
C48 C65 C66 31.9(6) . . ?
C48 C65 C50 162.2(12) . . ?
C48 C65 C49 47.6(3) . . ?
C49 C65 H65 137.1 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C47 10.3(5) . . ?
C65 C66 C77 85.9(4) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C47 130.0(5) . . ?
C67 C66 C77 34.3(4) . . ?
C47 C66 H66 110.0 . . ?
C48 C66 C65 49.1(10) . . ?
C48 C66 H66 73.1 . . ?
C48 C66 C67 160.9(13) . . ?
C48 C66 C47 38.8(6) . . ?
C48 C66 C77 130.1(11) . . ?
C49 C66 C65 122.2(10) . . ?
C49 C66 H66 114.7 . . ?
C49 C66 C67 18.2(16) . . ?
C49 C66 C47 130.3(12) . . ?
C49 C66 C48 147(3) . . ?
C49 C66 C77 39.5(8) . . ?
C77 C66 H66 153.7 . . ?
C77 C66 C47 95.7(5) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C49 C67 C66 17.1(15) . . ?
C49 C67 H67 115.1 . . ?
C49 C67 C68 122.2(10) . . ?
C49 C67 C77 98.9(11) . . ?
C77 C67 C66 97.9(5) . . ?
C77 C67 H67 141.3 . . ?
C77 C67 C68 23.3(6) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C49 19.6(3) . . ?
C67 C68 C51 106.7(5) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C49 101.4(2) . . ?
C69 C68 C51 13.4(5) . . ?
C49 C68 H68 138.1 . . ?
C77 C68 C67 45.1(15) . . ?
C77 C68 H68 158.1 . . ?
C77 C68 C69 77.2(15) . . ?
C77 C68 C49 25.5(13) . . ?
C77 C68 C51 63.9(14) . . ?
C51 C68 H68 133.3 . . ?
C51 C68 C49 88.0(4) . . ?
C46 C69 H69 120.0 . . ?
C46 C69 C50 4.1(4) . . ?
C68 C69 C46 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C50 124.1(4) . . ?
C50 C69 H69 115.9 . . ?
C77 C69 C46 96.1(4) . . ?
C77 C69 C68 24.6(4) . . ?
C77 C69 H69 143.5 . . ?
C77 C69 C50 100.1(7) . . ?
C45 C52 C59 120.5(2) . . ?
C45 C52 C53 122.1(6) . . ?
C45 C52 C75 127.5(7) . . ?
C59 C52 C75 111.5(7) . . ?
C53 C52 C59 116.7(6) . . ?
C53 C52 C75 15.7(8) . . ?
C33 C55 H55 119.7 . . ?
C37 C55 C33 120.6(3) . . ?
C37 C55 H55 119.7 . . ?
C60 C59 C52 120.2(2) . . ?
C60 C59 C64 118.7(2) . . ?
C64 C59 C52 121.1(2) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 120.7(3) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C54 C38 H38 120.2 . . ?
C54 C38 C56 119.6(8) . . ?
C56 C38 H38 120.2 . . ?
C70 C38 H38 147.9 . . ?
C70 C38 C54 30.9(5) . . ?
C70 C38 C56 90.3(9) . . ?
C71 C38 H38 124.1 . . ?
C71 C38 C54 113.6(10) . . ?
C71 C38 C56 15.5(10) . . ?
C71 C38 C70 82.8(11) . . ?
C52 C53 C74 109.1(8) . . ?
C54 C53 C52 122.8(8) . . ?
C54 C53 C74 128.0(10) . . ?
C58 C53 C52 119.0(11) . . ?
C58 C53 C54 118.2(11) . . ?
C58 C53 C74 10.9(7) . . ?
C70 C53 C52 150.3(11) . . ?
C70 C53 C54 30.0(5) . . ?
C70 C53 C58 89.7(10) . . ?
C70 C53 C74 98.7(9) . . ?
C38 C54 C53 120.7(8) . . ?
C38 C54 H54 119.6 . . ?
C38 C54 C71 26.2(5) . . ?
C38 C54 C75 108.0(8) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C71 95.5(7) . . ?
C53 C54 C75 13.7(8) . . ?
C70 C54 C38 58.1(12) . . ?
C70 C54 C53 65.9(12) . . ?
C70 C54 H54 161.4 . . ?
C70 C54 C71 32.0(12) . . ?
C70 C54 C75 52.2(12) . . ?
C71 C54 H54 144.1 . . ?
C75 C54 H54 132.0 . . ?
C75 C54 C71 82.4(8) . . ?
C38 C56 H56 120.4 . . ?
C38 C56 C70 39.4(5) . . ?
C57 C56 C38 119.2(8) . . ?
C57 C56 H56 120.4 . . ?
C57 C56 C70 80.5(6) . . ?
C70 C56 H56 157.9 . . ?
C71 C56 C38 26(2) . . ?
C71 C56 H56 124.6 . . ?
C71 C56 C57 109(2) . . ?
C71 C56 C70 33.7(17) . . ?
C71 C56 C72 132(3) . . ?
C72 C56 C38 155.4(13) . . ?
C72 C56 H56 81.0 . . ?
C72 C56 C57 41.4(9) . . ?
C72 C56 C70 117.0(12) . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(9) . . ?
C56 C57 C71 19.2(4) . . ?
C56 C57 C74 140.3(9) . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C71 103.1(8) . . ?
C58 C57 C74 20.7(6) . . ?
C71 C57 H57 136.6 . . ?
C72 C57 C56 44.1(9) . . ?
C72 C57 H57 78.0 . . ?
C72 C57 C58 157.6(11) . . ?
C72 C57 C71 58.7(10) . . ?
C72 C57 C74 159.8(12) . . ?
C73 C57 C56 148.6(16) . . ?
C73 C57 H57 35.8 . . ?
C73 C57 C58 87.0(13) . . ?
C73 C57 C71 154.4(14) . . ?
C73 C57 C72 104.9(16) . . ?
C73 C57 C74 66.4(12) . . ?
C74 C57 H57 99.6 . . ?
C74 C57 C71 121.7(8) . . ?
C53 C58 C57 121.5(10) . . ?
C53 C58 H58 119.2 . . ?
C53 C58 C70 43.5(7) . . ?
C53 C58 C73 150.1(10) . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C70 78.5(7) . . ?
C57 C58 C73 30.4(5) . . ?
C70 C58 H58 161.2 . . ?
C73 C58 H58 89.7 . . ?
C73 C58 C70 106.8(7) . . ?
C74 C58 C53 141(3) . . ?
C74 C58 C57 95(3) . . ?
C74 C58 H58 28.5 . . ?
C74 C58 C70 157(3) . . ?
C74 C58 C73 64(2) . . ?
C74 C58 C75 133(3) . . ?
C75 C58 C53 10.6(15) . . ?
C75 C58 C57 123.9(15) . . ?
C75 C58 H58 115.8 . . ?
C75 C58 C70 45.8(13) . . ?
C75 C58 C73 148.6(15) . . ?
C38 C70 C53 159.2(11) . . ?
C38 C70 C56 50.2(7) . . ?
C38 C70 C58 128.2(9) . . ?
C38 C70 H70 80.6 . . ?
C38 C70 C71 41.6(7) . . ?
C38 C70 C75 155.8(12) . . ?
C53 C70 C56 125.5(9) . . ?
C53 C70 C58 46.8(5) . . ?
C53 C70 H70 101.4 . . ?
C53 C70 C71 137.7(10) . . ?
C53 C70 C75 20.1(7) . . ?
C54 C70 C38 91.0(14) . . ?
C54 C70 C53 84.1(14) . . ?
C54 C70 C56 138.1(15) . . ?
C54 C70 C58 128.4(15) . . ?
C54 C70 H70 23.8 . . ?
C54 C70 C71 132.5(16) . . ?
C54 C70 C75 104.2(15) . . ?
C56 C70 C58 79.9(7) . . ?
C56 C70 H70 130.7 . . ?
C58 C70 H70 148.2 . . ?
C71 C70 C56 13.0(6) . . ?
C71 C70 C58 91.2(8) . . ?
C71 C70 H70 120.2 . . ?
C75 C70 C56 108.6(9) . . ?
C75 C70 C58 28.8(8) . . ?
C75 C70 H70 120.2 . . ?
C75 C70 C71 119.6(11) . . ?
C38 C71 C54 40.3(7) . . ?
C38 C71 C57 135.2(12) . . ?
C38 C71 C70 55.7(9) . . ?
C38 C71 H71 66.9 . . ?
C38 C71 C72 163.1(14) . . ?
C54 C71 H71 105.8 . . ?
C56 C71 C38 138(3) . . ?
C56 C71 C54 140(2) . . ?
C56 C71 C57 52(2) . . ?
C56 C71 C70 133(2) . . ?
C56 C71 H71 100.3 . . ?
C56 C71 C72 30(2) . . ?
C57 C71 C54 100.2(6) . . ?
C57 C71 H71 151.9 . . ?
C70 C71 C54 15.5(5) . . ?
C70 C71 C57 87.1(7) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C54 133.6(9) . . ?
C72 C71 C57 33.5(5) . . ?
C72 C71 C70 119.8(10) . . ?
C72 C71 H71 120.1 . . ?
C56 C72 C71 17.4(9) . . ?
C56 C72 H72 108.9 . . ?
C56 C72 C73 129.1(13) . . ?
C57 C72 C56 94.6(14) . . ?
C57 C72 C71 87.9(12) . . ?
C57 C72 H72 149.2 . . ?
C57 C72 C73 34.7(8) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.9(10) . . ?
C73 C72 H72 120.0 . . ?
C57 C73 C58 62.5(11) . . ?
C57 C73 C72 40.5(10) . . ?
C57 C73 H73 153.8 . . ?
C57 C73 C74 82.8(12) . . ?
C58 C73 H73 139.0 . . ?
C72 C73 C58 101.1(9) . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(10) . . ?
C74 C73 C58 20.3(4) . . ?
C74 C73 H73 119.6 . . ?
C53 C74 H74 118.2 . . ?
C57 C74 C53 91.2(8) . . ?
C57 C74 H74 148.4 . . ?
C58 C74 C53 28(2) . . ?
C58 C74 C57 64(2) . . ?
C58 C74 C73 95(3) . . ?
C58 C74 H74 140.9 . . ?
C58 C74 C75 30(2) . . ?
C73 C74 C53 121.6(9) . . ?
C73 C74 C57 30.8(5) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C53 5.6(12) . . ?
C75 C74 C57 90.5(11) . . ?
C75 C74 C73 120.2(12) . . ?
C75 C74 H74 119.9 . . ?
C52 C75 C54 94.8(7) . . ?
C58 C75 C52 133.7(17) . . ?
C58 C75 C54 125.5(18) . . ?
C58 C75 C70 105.5(17) . . ?
C58 C75 C74 16.9(9) . . ?
C70 C75 C52 117.9(10) . . ?
C70 C75 C54 23.6(5) . . ?
C74 C75 C52 122.2(15) . . ?
C74 C75 C54 141.3(15) . . ?
C74 C75 C70 119.6(14) . . ?
Cl3 C76 H76A 109.1 . . ?
Cl3 C76 H76B 109.1 . . ?
Cl4 C76 Cl3 112.38(19) . . ?
Cl4 C76 H76A 109.1 . . ?
Cl4 C76 H76B 109.1 . . ?
H76A C76 H76B 107.9 . . ?
C45 C50 C65 145.2(9) . . ?
C45 C50 C69 113.7(7) . . ?
C45 C50 C47 121.8(7) . . ?
C45 C50 C51 118.2(7) . . ?
C65 C50 C69 100.6(6) . . ?
C65 C50 C47 24.2(3) . . ?
C65 C50 C51 96.2(3) . . ?
C47 C50 C69 124.4(5) . . ?
C47 C50 C51 120.0 . . ?
C51 C50 C69 4.7(7) . . ?
C46 C47 C66 88.3(4) . . ?
C46 C47 H47 133.0 . . ?
C65 C47 C46 63.2(14) . . ?
C65 C47 C66 25.6(12) . . ?
C65 C47 C50 76.2(14) . . ?
C65 C47 H47 160.7 . . ?
C65 C47 C48 45.1(14) . . ?
C66 C47 H47 138.3 . . ?
C50 C47 C46 13.0(4) . . ?
C50 C47 C66 101.3(4) . . ?
C50 C47 H47 120.0 . . ?
C50 C47 C48 120.0 . . ?
C48 C47 C46 107.0(4) . . ?
C48 C47 C66 19.6(4) . . ?
C48 C47 H47 120.0 . . ?
C65 C48 C47 22.7(5) . . ?
C65 C48 H48 141.5 . . ?
C65 C48 C49 98.1(5) . . ?
C66 C48 C65 98.9(13) . . ?
C66 C48 C47 121.6(10) . . ?
C66 C48 H48 115.9 . . ?
C66 C48 C49 16.3(15) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C65 C49 C68 95.2(6) . . ?
C65 C49 H49 154.0 . . ?
C66 C49 C65 39.1(6) . . ?
C66 C49 C67 145(3) . . ?
C66 C49 C68 128.9(14) . . ?
C66 C49 C48 17.1(14) . . ?
C66 C49 H49 115.6 . . ?
C66 C49 C77 121.6(11) . . ?
C67 C49 C65 128.7(14) . . ?
C67 C49 C68 38.3(8) . . ?
C67 C49 C48 158.4(16) . . ?
C67 C49 H49 74.2 . . ?
C67 C49 C77 48.8(11) . . ?
C68 C49 H49 110.2 . . ?
C48 C49 C65 34.4(4) . . ?
C48 C49 C68 129.6(5) . . ?
C48 C49 H49 120.0 . . ?
C77 C49 C65 85.8(4) . . ?
C77 C49 C68 10.6(5) . . ?
C77 C49 C48 120.0 . . ?
C77 C49 H49 120.0 . . ?
C66 C77 H77 137.5 . . ?
C67 C77 C66 47.7(4) . . ?
C67 C77 C69 160.2(17) . . ?
C67 C77 C49 32.3(6) . . ?
C67 C77 H77 89.8 . . ?
C67 C77 C51 148.1(6) . . ?
C68 C77 C66 155(2) . . ?
C68 C77 C67 111.6(17) . . ?
C68 C77 C69 78.2(16) . . ?
C68 C77 C49 143.9(18) . . ?
C68 C77 H77 29.3 . . ?
C68 C77 C51 93.7(18) . . ?
C69 C77 C66 117.2(6) . . ?
C69 C77 C49 135.4(6) . . ?
C69 C77 H77 104.6 . . ?
C69 C77 C51 15.5(6) . . ?
C49 C77 C66 18.9(4) . . ?
C49 C77 H77 120.0 . . ?
C49 C77 C51 120.0 . . ?
C51 C77 C66 102.1(3) . . ?
C51 C77 H77 120.0 . . ?
C46 C51 C68 137.5(11) . . ?
C46 C51 C50 4.2(8) . . ?
C46 C51 C77 116.1(6) . . ?
C46 C51 H51 123.9 . . ?
C68 C51 H51 98.1 . . ?
C50 C51 C68 141.6(5) . . ?
C50 C51 H51 120.0 . . ?
C77 C51 C68 22.5(6) . . ?
C77 C51 C50 120.0 . . ?
C77 C51 H51 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 178.7(2) . . . . ?
Pd1 N1 C1 C12 -3.6(3) . . . . ?
Pd1 N1 C13 C14 72.2(3) . . . . ?
Pd1 N1 C13 C18 -106.1(2) . . . . ?
Pd1 N2 C12 C1 2.8(3) . . . . ?
Pd1 N2 C12 C11 -179.3(3) . . . . ?
Pd1 N2 C39 C40 112.9(2) . . . . ?
Pd1 N2 C39 C44 -66.0(3) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
N1 C1 C2 C7 179.0(3) . . . . ?
N1 C1 C12 N2 0.5(3) . . . . ?
N1 C1 C12 C11 -178.0(2) . . . . ?
N1 C13 C14 C15 179.0(2) . . . . ?
N1 C13 C18 C17 -178.4(2) . . . . ?
N2 C39 C40 C41 178.3(2) . . . . ?
N2 C39 C44 C43 -178.2(2) . . . . ?
C1 N1 C13 C14 -112.2(3) . . . . ?
C1 N1 C13 C18 69.5(3) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C7 C6 179.9(2) . . . . ?
C1 C2 C7 C11 -2.3(3) . . . . ?
C2 C1 C12 N2 178.8(2) . . . . ?
C2 C1 C12 C11 0.4(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C7 C11 C10 -176.5(3) . . . . ?
C2 C7 C11 C12 2.6(3) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
C3 C2 C7 C11 177.0(2) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C4 C5 C6 C7 2.8(4) . . . . ?
C4 C5 C6 C8 -176.8(3) . . . . ?
C5 C6 C7 C2 -1.4(4) . . . . ?
C5 C6 C7 C11 -179.1(3) . . . . ?
C5 C6 C8 C9 177.2(3) . . . . ?
C6 C7 C11 C10 1.4(4) . . . . ?
C6 C7 C11 C12 -179.6(2) . . . . ?
C6 C8 C9 C10 2.4(5) . . . . ?
C7 C2 C3 C4 1.7(4) . . . . ?
C7 C6 C8 C9 -2.4(4) . . . . ?
C7 C11 C12 N2 -179.7(3) . . . . ?
C7 C11 C12 C1 -1.7(3) . . . . ?
C8 C6 C7 C2 178.2(3) . . . . ?
C8 C6 C7 C11 0.6(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C7 -1.5(4) . . . . ?
C9 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 N2 -1.0(6) . . . . ?
C10 C11 C12 C1 177.1(3) . . . . ?
C12 N2 C39 C40 -65.0(3) . . . . ?
C12 N2 C39 C44 116.1(3) . . . . ?
C12 C1 C2 C3 -178.1(3) . . . . ?
C12 C1 C2 C7 1.1(3) . . . . ?
C13 N1 C1 C2 2.5(4) . . . . ?
C13 N1 C1 C12 -179.8(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 3.3(4) . . . . ?
C14 C15 C16 C17 2.4(4) . . . . ?
C14 C15 C16 C19 178.1(2) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C19 C20 -64.6(3) . . . . ?
C15 C16 C19 C26 117.7(3) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C16 C19 C20 C21 -54.3(4) . . . . ?
C16 C19 C20 C25 123.9(3) . . . . ?
C16 C19 C26 C27 -7.3(4) . . . . ?
C16 C19 C26 C33 170.5(3) . . . . ?
C17 C16 C19 C20 111.1(3) . . . . ?
C17 C16 C19 C26 -66.7(4) . . . . ?
C18 C13 C14 C15 -2.7(4) . . . . ?
C19 C16 C17 C18 -177.5(2) . . . . ?
C19 C20 C21 C22 -179.2(3) . . . . ?
C19 C20 C25 C24 -178.0(3) . . . . ?
C19 C26 C27 C28 129.2(3) . . . . ?
C19 C26 C27 C32 -51.8(4) . . . . ?
C19 C26 C33 C34 -42.6(4) . . . . ?
C19 C26 C33 C55 141.0(3) . . . . ?
C20 C19 C26 C27 175.3(3) . . . . ?
C20 C19 C26 C33 -7.0(5) . . . . ?
C20 C21 C22 C23 -2.9(6) . . . . ?
C21 C20 C25 C24 0.3(5) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C23 C24 C25 C20 -2.7(5) . . . . ?
C25 C20 C21 C22 2.5(5) . . . . ?
C26 C19 C20 C21 123.3(3) . . . . ?
C26 C19 C20 C25 -58.4(4) . . . . ?
C26 C27 C28 C29 -178.8(2) . . . . ?
C26 C27 C32 C31 179.1(2) . . . . ?
C26 C33 C34 C35 -177.3(3) . . . . ?
C26 C33 C55 C37 177.1(3) . . . . ?
C27 C26 C33 C34 135.3(3) . . . . ?
C27 C26 C33 C55 -41.1(4) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C28 C27 C32 C31 -1.9(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C32 C27 C28 C29 2.2(4) . . . . ?
C33 C26 C27 C28 -48.7(3) . . . . ?
C33 C26 C27 C32 130.3(3) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C33 C55 C37 0.6(5) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C55 -0.9(5) . . . . ?
C36 C37 C55 C33 0.3(5) . . . . ?
C39 N2 C12 C1 -179.0(2) . . . . ?
C39 N2 C12 C11 -1.1(4) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C39 C44 C43 2.9(4) . . . . ?
C40 C41 C42 C43 2.8(4) . . . . ?
C40 C41 C42 C45 -179.5(2) . . . . ?
C41 C42 C43 C44 -2.8(4) . . . . ?
C41 C42 C45 C46 -132.3(5) . . . . ?
C41 C42 C45 C52 45.5(4) . . . . ?
C41 C42 C45 C50 -143.2(7) . . . . ?
C42 C43 C44 C39 0.0(4) . . . . ?
C42 C45 C46 C65 -120.1(7) . . . . ?
C42 C45 C46 C69 63.4(6) . . . . ?
C42 C45 C46 C47 -115.6(8) . . . . ?
C42 C45 C46 C51 61(3) . . . . ?
C42 C45 C52 C59 -173.8(2) . . . . ?
C42 C45 C52 C53 15.9(7) . . . . ?
C42 C45 C52 C75 -2.1(9) . . . . ?
C42 C45 C50 C65 -121(3) . . . . ?
C42 C45 C50 C69 69.5(16) . . . . ?
C42 C45 C50 C47 -112.3(10) . . . . ?
C42 C45 C50 C51 67.9(8) . . . . ?
C43 C42 C45 C46 45.5(5) . . . . ?
C43 C42 C45 C52 -136.7(3) . . . . ?
C43 C42 C45 C50 34.6(7) . . . . ?
C44 C39 C40 C41 -2.9(4) . . . . ?
C45 C42 C43 C44 179.4(3) . . . . ?
C45 C46 C65 C66 -176.5(9) . . . . ?
C45 C46 C65 C50 6(4) . . . . ?
C45 C46 C65 C47 12.2(17) . . . . ?
C45 C46 C65 C48 163.6(19) . . . . ?
C45 C46 C65 C49 176.7(8) . . . . ?
C45 C46 C69 C68 176.5(9) . . . . ?
C45 C46 C69 C50 -11(13) . . . . ?
C45 C46 C69 C77 -177.4(15) . . . . ?
C45 C46 C47 C65 -169.3(15) . . . . ?
C45 C46 C47 C66 -174.9(6) . . . . ?
C45 C46 C47 C50 4(5) . . . . ?
C45 C46 C47 C48 179.3(4) . . . . ?
C45 C46 C51 C68 172.7(19) . . . . ?
C45 C46 C51 C50 -21(20) . . . . ?
C45 C46 C51 C77 -178.6(6) . . . . ?
C45 C52 C59 C60 -112.8(3) . . . . ?
C45 C52 C59 C64 66.4(4) . . . . ?
C45 C52 C53 C54 44.6(12) . . . . ?
C45 C52 C53 C58 -137.3(9) . . . . ?
C45 C52 C53 C70 26(2) . . . . ?
C45 C52 C53 C74 -132.2(8) . . . . ?
C45 C52 C75 C54 61.3(11) . . . . ?
C45 C52 C75 C58 -146.4(19) . . . . ?
C45 C52 C75 C70 56.3(16) . . . . ?
C45 C52 C75 C74 -130.6(13) . . . . ?
C45 C50 C47 C46 -175(6) . . . . ?
C45 C50 C47 C65 -168(3) . . . . ?
C45 C50 C47 C66 -173.4(13) . . . . ?
C45 C50 C47 C48 -179.7(15) . . . . ?
C45 C50 C51 C46 157(23) . . . . ?
C45 C50 C51 C68 171(3) . . . . ?
C45 C50 C51 C77 179.7(15) . . . . ?
C46 C45 C52 C59 3.9(6) . . . . ?
C46 C45 C50 C65 165(10) . . . . ?
C46 C45 C50 C69 -4(5) . . . . ?
C46 C45 C50 C47 174(8) . . . . ?
C46 C45 C50 C51 -6(6) . . . . ?
C46 C65 C66 C67 0.0 . . . . ?
C46 C65 C66 C47 -165(3) . . . . ?
C46 C65 C66 C48 -161(2) . . . . ?
C46 C65 C66 C49 -21.2(19) . . . . ?
C46 C65 C66 C77 -4.5(7) . . . . ?
C46 C65 C50 C45 -169(7) . . . . ?
C46 C65 C50 C69 2(3) . . . . ?
C46 C65 C50 C47 174(4) . . . . ?
C46 C65 C50 C51 4(5) . . . . ?
C46 C65 C47 C66 167(3) . . . . ?
C46 C65 C47 C50 -1.6(10) . . . . ?
C46 C65 C47 C48 164.5(19) . . . . ?
C46 C65 C48 C66 34(3) . . . . ?
C46 C65 C48 C47 -149(4) . . . . ?
C46 C65 C48 C49 17(2) . . . . ?
C46 C65 C49 C66 161.3(16) . . . . ?
C46 C65 C49 C67 29(3) . . . . ?
C46 C65 C49 C68 8.7(8) . . . . ?
C46 C65 C49 C48 -170.9(12) . . . . ?
C46 C65 C49 C77 3.9(10) . . . . ?
C46 C69 C50 C45 167(15) . . . . ?
C46 C69 C50 C65 -7(13) . . . . ?
C46 C69 C50 C47 -11(13) . . . . ?
C46 C69 C50 C51 -30(26) . . . . ?
C46 C69 C77 C66 -8.9(14) . . . . ?
C46 C69 C77 C67 -45(5) . . . . ?
C46 C69 C77 C68 -167.3(19) . . . . ?
C46 C69 C77 C49 -3(2) . . . . ?
C46 C69 C77 C51 6(5) . . . . ?
C46 C47 C48 C65 14.4(17) . . . . ?
C46 C47 C48 C66 18(2) . . . . ?
C46 C47 C48 C49 -1.1(12) . . . . ?
C65 C46 C69 C68 0.0 . . . . ?
C65 C46 C69 C50 172(14) . . . . ?
C65 C46 C69 C77 6.1(9) . . . . ?
C65 C46 C47 C66 -5.5(13) . . . . ?
C65 C46 C47 C50 173(5) . . . . ?
C65 C46 C47 C48 -11.4(15) . . . . ?
C65 C46 C51 C68 -7(5) . . . . ?
C65 C46 C51 C50 160(23) . . . . ?
C65 C46 C51 C77 2(3) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C49 -102(3) . . . . ?
C65 C66 C67 C77 -8.0(13) . . . . ?
C65 C66 C47 C46 12(3) . . . . ?
C65 C66 C47 C50 11(3) . . . . ?
C65 C66 C47 C48 175(4) . . . . ?
C65 C66 C48 C47 -1.3(9) . . . . ?
C65 C66 C48 C49 88(4) . . . . ?
C65 C66 C49 C67 89(4) . . . . ?
C65 C66 C49 C68 36(3) . . . . ?
C65 C66 C49 C48 -63(3) . . . . ?
C65 C66 C49 C77 27(3) . . . . ?
C65 C66 C77 C67 173.1(11) . . . . ?
C65 C66 C77 C68 132(6) . . . . ?
C65 C66 C77 C69 8.8(14) . . . . ?
C65 C66 C77 C49 -158(2) . . . . ?
C65 C66 C77 C51 4.9(9) . . . . ?
C65 C50 C47 C46 -6(4) . . . . ?
C65 C50 C47 C66 -4.9(16) . . . . ?
C65 C50 C47 C48 -11.3(17) . . . . ?
C65 C50 C51 C46 -19(21) . . . . ?
C65 C50 C51 C68 -3.7(19) . . . . ?
C65 C50 C51 C77 4.6(7) . . . . ?
C65 C47 C48 C66 3(2) . . . . ?
C65 C47 C48 C49 -16(2) . . . . ?
C65 C48 C49 C66 94(4) . . . . ?
C65 C48 C49 C67 47(4) . . . . ?
C65 C48 C49 C68 -0.5(14) . . . . ?
C65 C48 C49 C77 -6.0(9) . . . . ?
C65 C49 C77 C66 16.5(16) . . . . ?
C65 C49 C77 C67 154(2) . . . . ?
C65 C49 C77 C68 153(5) . . . . ?
C65 C49 C77 C69 -1(2) . . . . ?
C65 C49 C77 C51 -3.4(5) . . . . ?
C66 C65 C50 C45 -172.0(14) . . . . ?
C66 C65 C50 C69 -1(3) . . . . ?
C66 C65 C50 C47 171(3) . . . . ?
C66 C65 C50 C51 0.4(17) . . . . ?
C66 C65 C47 C46 -167(3) . . . . ?
C66 C65 C47 C50 -169(3) . . . . ?
C66 C65 C47 C48 -2.6(18) . . . . ?
C66 C65 C48 C47 177(2) . . . . ?
C66 C65 C48 C49 -16.4(15) . . . . ?
C66 C65 C49 C67 -132(4) . . . . ?
C66 C65 C49 C68 -153(2) . . . . ?
C66 C65 C49 C48 28(2) . . . . ?
C66 C65 C49 C77 -157(2) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C49 -19.8(18) . . . . ?
C66 C67 C68 C77 -20(3) . . . . ?
C66 C67 C68 C51 -1.8(13) . . . . ?
C66 C67 C49 C65 54(2) . . . . ?
C66 C67 C49 C68 88(4) . . . . ?
C66 C67 C49 C48 22(2) . . . . ?
C66 C67 C49 C77 88(3) . . . . ?
C66 C67 C77 C68 162(3) . . . . ?
C66 C67 C77 C69 45(5) . . . . ?
C66 C67 C77 C49 -17.3(15) . . . . ?
C66 C67 C77 C51 22(3) . . . . ?
C66 C47 C48 C65 -3(2) . . . . ?
C66 C47 C48 C49 -18.9(17) . . . . ?
C66 C48 C49 C65 -94(4) . . . . ?
C66 C48 C49 C67 -48(5) . . . . ?
C66 C48 C49 C68 -95(4) . . . . ?
C66 C48 C49 C77 -100(4) . . . . ?
C66 C49 C77 C67 137(4) . . . . ?
C66 C49 C77 C68 137(5) . . . . ?
C66 C49 C77 C69 -17(3) . . . . ?
C66 C49 C77 C51 -19.9(17) . . . . ?
C66 C77 C51 C46 -5(2) . . . . ?
C66 C77 C51 C68 160(3) . . . . ?
C66 C77 C51 C50 -6.5(6) . . . . ?
C67 C66 C47 C46 -5.4(13) . . . . ?
C67 C66 C47 C65 -17(4) . . . . ?
C67 C66 C47 C50 -5.7(12) . . . . ?
C67 C66 C47 C48 158(2) . . . . ?
C67 C66 C48 C65 -61(5) . . . . ?
C67 C66 C48 C47 -63(5) . . . . ?
C67 C66 C48 C49 27(3) . . . . ?
C67 C66 C49 C65 -89(4) . . . . ?
C67 C66 C49 C68 -53(3) . . . . ?
C67 C66 C49 C48 -152(3) . . . . ?
C67 C66 C49 C77 -62(3) . . . . ?
C67 C66 C77 C68 -41(5) . . . . ?
C67 C66 C77 C69 -164(2) . . . . ?
C67 C66 C77 C49 29(3) . . . . ?
C67 C66 C77 C51 -168.2(14) . . . . ?
C67 C68 C69 C46 0.0 . . . . ?
C67 C68 C69 C50 -0.7(13) . . . . ?
C67 C68 C69 C77 -15(2) . . . . ?
C67 C68 C49 C65 154(2) . . . . ?
C67 C68 C49 C66 132(4) . . . . ?
C67 C68 C49 C48 154(3) . . . . ?
C67 C68 C49 C77 -179(5) . . . . ?
C67 C68 C77 C66 32(4) . . . . ?
C67 C68 C77 C69 162(3) . . . . ?
C67 C68 C77 C49 0(2) . . . . ?
C67 C68 C77 C51 160(2) . . . . ?
C67 C68 C51 C46 6(4) . . . . ?
C67 C68 C51 C50 5(2) . . . . ?
C67 C68 C51 C77 -14.6(18) . . . . ?
C67 C49 C77 C66 -137(4) . . . . ?
C67 C49 C77 C68 -1(4) . . . . ?
C67 C49 C77 C69 -155(3) . . . . ?
C67 C49 C77 C51 -157(2) . . . . ?
C67 C77 C51 C46 -21(3) . . . . ?
C67 C77 C51 C68 143(4) . . . . ?
C67 C77 C51 C50 -23(2) . . . . ?
C68 C67 C49 C65 -34(3) . . . . ?
C68 C67 C49 C66 -88(4) . . . . ?
C68 C67 C49 C48 -66(5) . . . . ?
C68 C67 C49 C77 0.2(11) . . . . ?
C68 C67 C77 C66 -162(3) . . . . ?
C68 C67 C77 C69 -117(7) . . . . ?
C68 C67 C77 C49 -180(2) . . . . ?
C68 C67 C77 C51 -140(5) . . . . ?
C68 C69 C50 C45 175.4(4) . . . . ?
C68 C69 C50 C65 1(2) . . . . ?
C68 C69 C50 C47 -3(2) . . . . ?
C68 C69 C50 C51 -22(13) . . . . ?
C68 C69 C77 C66 158(3) . . . . ?
C68 C69 C77 C67 122(7) . . . . ?
C68 C69 C77 C49 165(4) . . . . ?
C68 C69 C77 C51 173(4) . . . . ?
C68 C49 C77 C66 -137(5) . . . . ?
C68 C49 C77 C67 1(4) . . . . ?
C68 C49 C77 C69 -154(7) . . . . ?
C68 C49 C77 C51 -156(5) . . . . ?
C68 C77 C51 C46 -164(4) . . . . ?
C68 C77 C51 C50 -166(3) . . . . ?
C69 C46 C65 C66 0.0 . . . . ?
C69 C46 C65 C50 -177(5) . . . . ?
C69 C46 C65 C47 -171(2) . . . . ?
C69 C46 C65 C48 -20(2) . . . . ?
C69 C46 C65 C49 -6.8(6) . . . . ?
C69 C46 C47 C65 12(3) . . . . ?
C69 C46 C47 C66 6.6(16) . . . . ?
C69 C46 C47 C50 -175(6) . . . . ?
C69 C46 C47 C48 0.7(19) . . . . ?
C69 C46 C51 C68 144(22) . . . . ?
C69 C46 C51 C50 -49(40) . . . . ?
C69 C46 C51 C77 153(20) . . . . ?
C69 C68 C49 C65 -8.6(8) . . . . ?
C69 C68 C49 C66 -31(3) . . . . ?
C69 C68 C49 C67 -162.5(15) . . . . ?
C69 C68 C49 C48 -8.4(12) . . . . ?
C69 C68 C49 C77 18(5) . . . . ?
C69 C68 C77 C66 -130(6) . . . . ?
C69 C68 C77 C67 -162(3) . . . . ?
C69 C68 C77 C49 -162(5) . . . . ?
C69 C68 C77 C51 -1.9(10) . . . . ?
C69 C68 C51 C46 -167(9) . . . . ?
C69 C68 C51 C50 -169(7) . . . . ?
C69 C68 C51 C77 172(4) . . . . ?
C69 C50 C47 C46 3(4) . . . . ?
C69 C50 C47 C65 9.5(19) . . . . ?
C69 C50 C47 C66 4.6(18) . . . . ?
C69 C50 C47 C48 -1.8(15) . . . . ?
C69 C50 C51 C46 139(34) . . . . ?
C69 C50 C51 C68 153(16) . . . . ?
C69 C50 C51 C77 162(14) . . . . ?
C69 C77 C51 C46 -171(7) . . . . ?
C69 C77 C51 C68 -7(4) . . . . ?
C69 C77 C51 C50 -173(6) . . . . ?
C52 C45 C46 C65 62.0(9) . . . . ?
C52 C45 C46 C69 -114.5(4) . . . . ?
C52 C45 C46 C47 66.6(11) . . . . ?
C52 C45 C46 C51 -117(2) . . . . ?
C52 C45 C50 C65 51(3) . . . . ?
C52 C45 C50 C69 -118.6(14) . . . . ?
C52 C45 C50 C47 59.5(13) . . . . ?
C52 C45 C50 C51 -120.2(6) . . . . ?
C52 C59 C60 C61 178.7(3) . . . . ?
C52 C59 C64 C63 179.7(3) . . . . ?
C52 C53 C54 C38 178.1(8) . . . . ?
C52 C53 C54 C70 -161.9(15) . . . . ?
C52 C53 C54 C71 -174.4(10) . . . . ?
C52 C53 C54 C75 -158(6) . . . . ?
C52 C53 C58 C57 -178.7(8) . . . . ?
C52 C53 C58 C70 172.0(15) . . . . ?
C52 C53 C58 C73 165.6(15) . . . . ?
C52 C53 C58 C74 26(5) . . . . ?
C52 C53 C58 C75 75(9) . . . . ?
C52 C53 C70 C38 109(3) . . . . ?
C52 C53 C70 C54 32(2) . . . . ?
C52 C53 C70 C56 179.5(16) . . . . ?
C52 C53 C70 C58 -166(2) . . . . ?
C52 C53 C70 C71 -174.6(16) . . . . ?
C52 C53 C70 C75 -145(6) . . . . ?
C52 C53 C74 C57 -174.9(8) . . . . ?
C52 C53 C74 C58 -156(4) . . . . ?
C52 C53 C74 C73 179.3(10) . . . . ?
C52 C53 C74 C75 102(13) . . . . ?
C55 C33 C34 C35 -0.8(5) . . . . ?
C59 C52 C53 C54 -126.1(9) . . . . ?
C59 C52 C53 C58 52.0(11) . . . . ?
C59 C52 C53 C70 -144.4(19) . . . . ?
C59 C52 C53 C74 57.1(9) . . . . ?
C59 C52 C75 C54 -126.5(6) . . . . ?
C59 C52 C75 C58 26(2) . . . . ?
C59 C52 C75 C70 -131.4(12) . . . . ?
C59 C52 C75 C74 41.6(17) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C59 C64 C63 -1.1(4) . . . . ?
C60 C61 C62 C63 -1.5(5) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C62 C63 C64 C59 1.4(4) . . . . ?
C64 C59 C60 C61 -0.5(5) . . . . ?
C38 C54 C70 C53 159.8(10) . . . . ?
C38 C54 C70 C56 20.4(14) . . . . ?
C38 C54 C70 C58 143.5(17) . . . . ?
C38 C54 C70 C71 3.7(13) . . . . ?
C38 C54 C70 C75 161.0(14) . . . . ?
C38 C54 C75 C52 174.2(7) . . . . ?
C38 C54 C75 C58 19(2) . . . . ?
C38 C54 C75 C70 -16.9(13) . . . . ?
C38 C54 C75 C74 10(2) . . . . ?
C38 C56 C57 C58 1.3(13) . . . . ?
C38 C56 C57 C71 26(2) . . . . ?
C38 C56 C57 C72 160.2(17) . . . . ?
C38 C56 C57 C73 150(2) . . . . ?
C38 C56 C57 C74 9.9(19) . . . . ?
C38 C56 C70 C53 -154.2(13) . . . . ?
C38 C56 C70 C54 -26.9(18) . . . . ?
C38 C56 C70 C58 -165.1(8) . . . . ?
C38 C56 C70 C71 44(4) . . . . ?
C38 C56 C70 C75 -166.5(13) . . . . ?
C38 C56 C71 C54 -63(4) . . . . ?
C38 C56 C71 C57 -118(3) . . . . ?
C38 C56 C71 C70 -84(4) . . . . ?
C38 C56 C71 C72 -159(2) . . . . ?
C38 C56 C72 C57 -45(3) . . . . ?
C38 C56 C72 C71 23(2) . . . . ?
C38 C56 C72 C73 -41(4) . . . . ?
C38 C70 C71 C54 5.6(19) . . . . ?
C38 C70 C71 C56 127(5) . . . . ?
C38 C70 C71 C57 153.4(12) . . . . ?
C38 C70 C71 C72 160.8(16) . . . . ?
C38 C70 C75 C52 140(2) . . . . ?
C38 C70 C75 C54 127(4) . . . . ?
C38 C70 C75 C58 -23(4) . . . . ?
C38 C70 C75 C74 -33(4) . . . . ?
C38 C71 C72 C56 -56(4) . . . . ?
C38 C71 C72 C57 56(4) . . . . ?
C38 C71 C72 C73 70(4) . . . . ?
C53 C52 C59 C60 58.1(7) . . . . ?
C53 C52 C59 C64 -122.7(6) . . . . ?
C53 C52 C75 C54 -14(4) . . . . ?
C53 C52 C75 C58 139(6) . . . . ?
C53 C52 C75 C70 -19(3) . . . . ?
C53 C52 C75 C74 154(6) . . . . ?
C53 C54 C70 C38 -159.8(10) . . . . ?
C53 C54 C70 C56 -139(2) . . . . ?
C53 C54 C70 C58 -16.3(12) . . . . ?
C53 C54 C70 C71 -156(2) . . . . ?
C53 C54 C70 C75 1.2(14) . . . . ?
C53 C54 C75 C52 16(4) . . . . ?
C53 C54 C75 C58 -140(6) . . . . ?
C53 C54 C75 C70 -175(6) . . . . ?
C53 C54 C75 C74 -148(7) . . . . ?
C53 C58 C70 C38 153.3(14) . . . . ?
C53 C58 C70 C54 22.5(17) . . . . ?
C53 C58 C70 C56 167.8(10) . . . . ?
C53 C58 C70 C71 174.0(12) . . . . ?
C53 C58 C70 C75 -15(2) . . . . ?
C53 C58 C73 C57 27(2) . . . . ?
C53 C58 C73 C72 14(2) . . . . ?
C53 C58 C73 C74 -153(4) . . . . ?
C53 C58 C74 C57 159(4) . . . . ?
C53 C58 C74 C73 159(3) . . . . ?
C53 C58 C74 C75 11(2) . . . . ?
C53 C58 C75 C52 -87(9) . . . . ?
C53 C58 C75 C54 58(9) . . . . ?
C53 C58 C75 C70 72(9) . . . . ?
C53 C58 C75 C74 -139(9) . . . . ?
C53 C70 C71 C38 -148.7(16) . . . . ?
C53 C70 C71 C54 -143(3) . . . . ?
C53 C70 C71 C56 -22(5) . . . . ?
C53 C70 C71 C57 4.7(17) . . . . ?
C53 C70 C71 C72 12(2) . . . . ?
C53 C70 C75 C52 16(3) . . . . ?
C53 C70 C75 C54 4(4) . . . . ?
C53 C70 C75 C58 -147(5) . . . . ?
C53 C70 C75 C74 -157(5) . . . . ?
C53 C74 C75 C52 -69(12) . . . . ?
C53 C74 C75 C54 92(13) . . . . ?
C53 C74 C75 C58 68(13) . . . . ?
C53 C74 C75 C70 104(13) . . . . ?
C54 C38 C56 C57 -1.8(12) . . . . ?
C54 C38 C56 C70 10.3(7) . . . . ?
C54 C38 C56 C71 71(4) . . . . ?
C54 C38 C56 C72 31(3) . . . . ?
C54 C38 C70 C53 -76(3) . . . . ?
C54 C38 C70 C56 -162.4(12) . . . . ?
C54 C38 C70 C58 -143.6(19) . . . . ?
C54 C38 C70 C71 -175.9(14) . . . . ?
C54 C38 C70 C75 -130(3) . . . . ?
C54 C38 C71 C56 -117(3) . . . . ?
C54 C38 C71 C57 -37.0(18) . . . . ?
C54 C38 C71 C70 2.3(8) . . . . ?
C54 C38 C71 C72 -78(4) . . . . ?
C54 C53 C58 C57 -0.5(16) . . . . ?
C54 C53 C58 C70 -9.8(7) . . . . ?
C54 C53 C58 C73 -16(3) . . . . ?
C54 C53 C58 C74 -156(4) . . . . ?
C54 C53 C58 C75 -107(10) . . . . ?
C54 C53 C70 C38 77(3) . . . . ?
C54 C53 C70 C56 147.7(17) . . . . ?
C54 C53 C70 C58 162.5(13) . . . . ?
C54 C53 C70 C71 154(2) . . . . ?
C54 C53 C70 C75 -177(4) . . . . ?
C54 C53 C74 C57 8.5(14) . . . . ?
C54 C53 C74 C58 28(4) . . . . ?
C54 C53 C74 C73 2.7(19) . . . . ?
C54 C53 C74 C75 -75(13) . . . . ?
C54 C70 C71 C38 -5.6(19) . . . . ?
C54 C70 C71 C56 121(4) . . . . ?
C54 C70 C71 C57 147.9(19) . . . . ?
C54 C70 C71 C72 155.2(18) . . . . ?
C54 C70 C75 C52 12(2) . . . . ?
C54 C70 C75 C58 -150.7(17) . . . . ?
C54 C70 C75 C74 -160.8(17) . . . . ?
C54 C71 C72 C56 -117(4) . . . . ?
C54 C71 C72 C57 -4.5(14) . . . . ?
C54 C71 C72 C73 9.4(17) . . . . ?
C56 C38 C54 C53 1.2(11) . . . . ?
C56 C38 C54 C70 -20.4(14) . . . . ?
C56 C38 C54 C71 -15.9(11) . . . . ?
C56 C38 C54 C75 -4.7(10) . . . . ?
C56 C38 C70 C53 86(3) . . . . ?
C56 C38 C70 C54 162.4(12) . . . . ?
C56 C38 C70 C58 18.8(11) . . . . ?
C56 C38 C70 C71 -13.5(10) . . . . ?
C56 C38 C70 C75 33(3) . . . . ?
C56 C38 C71 C54 117(3) . . . . ?
C56 C38 C71 C57 80(4) . . . . ?
C56 C38 C71 C70 119(4) . . . . ?
C56 C38 C71 C72 39(3) . . . . ?
C56 C57 C58 C53 -0.1(14) . . . . ?
C56 C57 C58 C70 6.4(9) . . . . ?
C56 C57 C58 C73 164.5(16) . . . . ?
C56 C57 C58 C74 164(2) . . . . ?
C56 C57 C58 C75 12.2(19) . . . . ?
C56 C57 C71 C38 -124(4) . . . . ?
C56 C57 C71 C54 -147(3) . . . . ?
C56 C57 C71 C70 -156(3) . . . . ?
C56 C57 C71 C72 36(3) . . . . ?
C56 C57 C72 C71 -16.1(10) . . . . ?
C56 C57 C72 C73 -174.7(14) . . . . ?
C56 C57 C73 C58 -154(2) . . . . ?
C56 C57 C73 C72 7.1(18) . . . . ?
C56 C57 C73 C74 -154(2) . . . . ?
C56 C57 C74 C53 -11.5(16) . . . . ?
C56 C57 C74 C58 -21(3) . . . . ?
C56 C57 C74 C73 159(2) . . . . ?
C56 C57 C74 C75 -5.9(19) . . . . ?
C56 C70 C71 C38 -127(5) . . . . ?
C56 C70 C71 C54 -121(4) . . . . ?
C56 C70 C71 C57 27(4) . . . . ?
C56 C70 C71 C72 34(4) . . . . ?
C56 C70 C75 C52 165.9(10) . . . . ?
C56 C70 C75 C54 153.4(17) . . . . ?
C56 C70 C75 C58 2.8(18) . . . . ?
C56 C70 C75 C74 -7.3(19) . . . . ?
C56 C71 C72 C57 113(3) . . . . ?
C56 C71 C72 C73 126(3) . . . . ?
C56 C72 C73 C57 -6.8(18) . . . . ?
C56 C72 C73 C58 10.5(19) . . . . ?
C56 C72 C73 C74 16(2) . . . . ?
C57 C56 C70 C38 169.3(9) . . . . ?
C57 C56 C70 C53 15.0(12) . . . . ?
C57 C56 C70 C54 142(2) . . . . ?
C57 C56 C70 C58 4.2(6) . . . . ?
C57 C56 C70 C71 -147(5) . . . . ?
C57 C56 C70 C75 2.8(11) . . . . ?
C57 C56 C71 C38 118(3) . . . . ?
C57 C56 C71 C54 55(5) . . . . ?
C57 C56 C71 C70 34(5) . . . . ?
C57 C56 C71 C72 -40(2) . . . . ?
C57 C56 C72 C71 68(3) . . . . ?
C57 C56 C72 C73 3.9(11) . . . . ?
C57 C58 C70 C38 -18.6(11) . . . . ?
C57 C58 C70 C53 -171.9(11) . . . . ?
C57 C58 C70 C54 -149.5(17) . . . . ?
C57 C58 C70 C56 -4.1(6) . . . . ?
C57 C58 C70 C71 2.1(8) . . . . ?
C57 C58 C70 C75 173.2(18) . . . . ?
C57 C58 C73 C72 -12.6(8) . . . . ?
C57 C58 C73 C74 -180(3) . . . . ?
C57 C58 C74 C53 -159(4) . . . . ?
C57 C58 C74 C73 0.1(15) . . . . ?
C57 C58 C74 C75 -148(4) . . . . ?
C57 C58 C75 C52 -167.3(14) . . . . ?
C57 C58 C75 C54 -22(3) . . . . ?
C57 C58 C75 C70 -8(2) . . . . ?
C57 C58 C75 C74 140(5) . . . . ?
C57 C71 C72 C56 -113(3) . . . . ?
C57 C71 C72 C73 13.9(9) . . . . ?
C57 C72 C73 C58 17.3(11) . . . . ?
C57 C72 C73 C74 22.4(13) . . . . ?
C57 C73 C74 C53 11.4(16) . . . . ?
C57 C73 C74 C58 0(3) . . . . ?
C57 C73 C74 C75 17.7(18) . . . . ?
C57 C74 C75 C52 -166.0(13) . . . . ?
C57 C74 C75 C54 -5(2) . . . . ?
C57 C74 C75 C58 -29(4) . . . . ?
C57 C74 C75 C70 6.9(17) . . . . ?
C58 C53 C54 C38 0.0(14) . . . . ?
C58 C53 C54 C70 20.0(15) . . . . ?
C58 C53 C54 C71 7.5(11) . . . . ?
C58 C53 C54 C75 24(4) . . . . ?
C58 C53 C70 C38 -85(3) . . . . ?
C58 C53 C70 C54 -162.5(13) . . . . ?
C58 C53 C70 C56 -14.8(13) . . . . ?
C58 C53 C70 C71 -8.9(18) . . . . ?
C58 C53 C70 C75 21(3) . . . . ?
C58 C53 C74 C57 -19(4) . . . . ?
C58 C53 C74 C73 -25(4) . . . . ?
C58 C53 C74 C75 -102(14) . . . . ?
C58 C57 C71 C38 34.0(17) . . . . ?
C58 C57 C71 C54 10.7(8) . . . . ?
C58 C57 C71 C56 158(3) . . . . ?
C58 C57 C71 C70 2.4(9) . . . . ?
C58 C57 C71 C72 -166.0(12) . . . . ?
C58 C57 C72 C56 54(4) . . . . ?
C58 C57 C72 C71 38(3) . . . . ?
C58 C57 C72 C73 -120(4) . . . . ?
C58 C57 C73 C72 160.8(12) . . . . ?
C58 C57 C73 C74 0.1(10) . . . . ?
C58 C57 C74 C53 10(2) . . . . ?
C58 C57 C74 C73 -180(3) . . . . ?
C58 C57 C74 C75 15(2) . . . . ?
C58 C70 C71 C38 -155.2(9) . . . . ?
C58 C70 C71 C54 -150(2) . . . . ?
C58 C70 C71 C56 -28(4) . . . . ?
C58 C70 C71 C57 -1.7(7) . . . . ?
C58 C70 C71 C72 5.6(12) . . . . ?
C58 C70 C75 C52 163(3) . . . . ?
C58 C70 C75 C54 150.7(17) . . . . ?
C58 C70 C75 C74 -10.1(12) . . . . ?
C58 C73 C74 C53 11.6(17) . . . . ?
C58 C73 C74 C57 0(3) . . . . ?
C58 C73 C74 C75 17.9(18) . . . . ?
C58 C74 C75 C52 -137(4) . . . . ?
C58 C74 C75 C54 23(5) . . . . ?
C58 C74 C75 C70 36(4) . . . . ?
C70 C38 C54 C53 21.5(11) . . . . ?
C70 C38 C54 C71 4.4(16) . . . . ?
C70 C38 C54 C75 15.7(12) . . . . ?
C70 C38 C56 C57 -12.1(10) . . . . ?
C70 C38 C56 C71 60(4) . . . . ?
C70 C38 C56 C72 20(3) . . . . ?
C70 C38 C71 C54 -2.3(8) . . . . ?
C70 C38 C71 C56 -119(4) . . . . ?
C70 C38 C71 C57 -39.3(15) . . . . ?
C70 C38 C71 C72 -80(4) . . . . ?
C70 C53 C54 C38 -20.0(10) . . . . ?
C70 C53 C54 C71 -12.5(11) . . . . ?
C70 C53 C54 C75 4(5) . . . . ?
C70 C53 C58 C57 9.3(12) . . . . ?
C70 C53 C58 C73 -6(2) . . . . ?
C70 C53 C58 C74 -146(4) . . . . ?
C70 C53 C58 C75 -97(10) . . . . ?
C70 C53 C74 C57 15.7(10) . . . . ?
C70 C53 C74 C58 35(4) . . . . ?
C70 C53 C74 C73 9.9(15) . . . . ?
C70 C53 C74 C75 -67(13) . . . . ?
C70 C54 C75 C52 -168.9(18) . . . . ?
C70 C54 C75 C58 35(2) . . . . ?
C70 C54 C75 C74 27(2) . . . . ?
C70 C56 C57 C58 -6.5(9) . . . . ?
C70 C56 C57 C71 19(3) . . . . ?
C70 C56 C57 C72 152.4(14) . . . . ?
C70 C56 C57 C73 143(2) . . . . ?
C70 C56 C57 C74 2.2(15) . . . . ?
C70 C56 C71 C38 84(4) . . . . ?
C70 C56 C71 C54 20.6(12) . . . . ?
C70 C56 C71 C57 -34(5) . . . . ?
C70 C56 C71 C72 -75(5) . . . . ?
C70 C56 C72 C57 -30.8(14) . . . . ?
C70 C56 C72 C71 37(3) . . . . ?
C70 C56 C72 C73 -27(2) . . . . ?
C70 C58 C73 C57 22.5(12) . . . . ?
C70 C58 C73 C72 9.9(10) . . . . ?
C70 C58 C73 C74 -157(3) . . . . ?
C70 C58 C74 C53 -87(7) . . . . ?
C70 C58 C74 C57 72(7) . . . . ?
C70 C58 C74 C73 72(7) . . . . ?
C70 C58 C74 C75 -76(7) . . . . ?
C70 C58 C75 C52 -159(3) . . . . ?
C70 C58 C75 C54 -13.9(8) . . . . ?
C70 C58 C75 C74 148(4) . . . . ?
C70 C71 C72 C56 -126(4) . . . . ?
C70 C71 C72 C57 -13.4(13) . . . . ?
C70 C71 C72 C73 0.5(16) . . . . ?
C71 C38 C54 C53 17.1(13) . . . . ?
C71 C38 C54 C70 -4.4(15) . . . . ?
C71 C38 C54 C75 11.3(13) . . . . ?
C71 C38 C56 C57 -72(4) . . . . ?
C71 C38 C56 C70 -60(4) . . . . ?
C71 C38 C56 C72 -40(4) . . . . ?
C71 C38 C70 C53 100(3) . . . . ?
C71 C38 C70 C54 175.9(14) . . . . ?
C71 C38 C70 C56 13.5(10) . . . . ?
C71 C38 C70 C58 32.3(13) . . . . ?
C71 C38 C70 C75 46(3) . . . . ?
C71 C54 C70 C38 -3.7(13) . . . . ?
C71 C54 C70 C53 156(2) . . . . ?
C71 C54 C70 C56 16.7(10) . . . . ?
C71 C54 C70 C58 140(3) . . . . ?
C71 C54 C70 C75 157(2) . . . . ?
C71 C54 C75 C52 179.1(9) . . . . ?
C71 C54 C75 C58 23.5(18) . . . . ?
C71 C54 C75 C70 -11.9(13) . . . . ?
C71 C54 C75 C74 15(2) . . . . ?
C71 C56 C57 C58 -25(3) . . . . ?
C71 C56 C57 C72 134(3) . . . . ?
C71 C56 C57 C73 124(3) . . . . ?
C71 C56 C57 C74 -16(4) . . . . ?
C71 C56 C70 C38 -44(4) . . . . ?
C71 C56 C70 C53 162(4) . . . . ?
C71 C56 C70 C54 -71(5) . . . . ?
C71 C56 C70 C58 151(4) . . . . ?
C71 C56 C70 C75 150(4) . . . . ?
C71 C56 C72 C57 -68(3) . . . . ?
C71 C56 C72 C73 -64(4) . . . . ?
C71 C57 C58 C53 -8.4(12) . . . . ?
C71 C57 C58 C70 -1.8(7) . . . . ?
C71 C57 C58 C73 156.2(14) . . . . ?
C71 C57 C58 C74 156(2) . . . . ?
C71 C57 C58 C75 4.0(18) . . . . ?
C71 C57 C72 C56 16.1(10) . . . . ?
C71 C57 C72 C73 -158.6(13) . . . . ?
C71 C57 C73 C58 -115(3) . . . . ?
C71 C57 C73 C72 46(3) . . . . ?
C71 C57 C73 C74 -115(3) . . . . ?
C71 C57 C74 C53 -17.8(12) . . . . ?
C71 C57 C74 C58 -28(3) . . . . ?
C71 C57 C74 C73 152.5(16) . . . . ?
C71 C57 C74 C75 -12.2(14) . . . . ?
C71 C70 C75 C52 173.4(11) . . . . ?
C71 C70 C75 C54 161(2) . . . . ?
C71 C70 C75 C58 10(2) . . . . ?
C71 C70 C75 C74 0(2) . . . . ?
C71 C72 C73 C57 -24.9(15) . . . . ?
C71 C72 C73 C58 -7.6(13) . . . . ?
C71 C72 C73 C74 -2.4(17) . . . . ?
C72 C56 C57 C58 -158.9(14) . . . . ?
C72 C56 C57 C71 -134(3) . . . . ?
C72 C56 C57 C73 -10(3) . . . . ?
C72 C56 C57 C74 -150.3(17) . . . . ?
C72 C56 C70 C38 -170.7(14) . . . . ?
C72 C56 C70 C53 35.1(17) . . . . ?
C72 C56 C70 C54 162(2) . . . . ?
C72 C56 C70 C58 24.2(12) . . . . ?
C72 C56 C70 C71 -127(5) . . . . ?
C72 C56 C70 C75 22.9(16) . . . . ?
C72 C56 C71 C38 159(2) . . . . ?
C72 C56 C71 C54 95(5) . . . . ?
C72 C56 C71 C57 40(2) . . . . ?
C72 C56 C71 C70 75(5) . . . . ?
C72 C57 C58 C53 -41(4) . . . . ?
C72 C57 C58 C70 -35(3) . . . . ?
C72 C57 C58 C73 123(4) . . . . ?
C72 C57 C58 C74 123(4) . . . . ?
C72 C57 C58 C75 -29(4) . . . . ?
C72 C57 C71 C38 -160.0(18) . . . . ?
C72 C57 C71 C54 176.7(10) . . . . ?
C72 C57 C71 C56 -36(3) . . . . ?
C72 C57 C71 C70 168.4(11) . . . . ?
C72 C57 C73 C58 -160.8(12) . . . . ?
C72 C57 C73 C74 -160.7(11) . . . . ?
C72 C57 C74 C53 -103(4) . . . . ?
C72 C57 C74 C58 -112(4) . . . . ?
C72 C57 C74 C73 68(4) . . . . ?
C72 C57 C74 C75 -97(4) . . . . ?
C72 C73 C74 C53 -3.0(17) . . . . ?
C72 C73 C74 C57 -14.4(9) . . . . ?
C72 C73 C74 C58 -15(3) . . . . ?
C72 C73 C74 C75 3(2) . . . . ?
C73 C57 C58 C53 -164.6(13) . . . . ?
C73 C57 C58 C70 -158.1(12) . . . . ?
C73 C57 C58 C74 0(3) . . . . ?
C73 C57 C58 C75 -152.3(19) . . . . ?
C73 C57 C71 C38 145(3) . . . . ?
C73 C57 C71 C54 122(3) . . . . ?
C73 C57 C71 C56 -91(4) . . . . ?
C73 C57 C71 C70 114(3) . . . . ?
C73 C57 C71 C72 -55(3) . . . . ?
C73 C57 C72 C56 174.7(14) . . . . ?
C73 C57 C72 C71 158.6(13) . . . . ?
C73 C57 C74 C53 -170.3(13) . . . . ?
C73 C57 C74 C58 180(3) . . . . ?
C73 C57 C74 C75 -164.7(16) . . . . ?
C73 C58 C70 C38 -30.0(13) . . . . ?
C73 C58 C70 C53 176.7(11) . . . . ?
C73 C58 C70 C54 -160.8(16) . . . . ?
C73 C58 C70 C56 -15.5(8) . . . . ?
C73 C58 C70 C71 -9.3(10) . . . . ?
C73 C58 C70 C75 161.9(18) . . . . ?
C73 C58 C74 C53 -159(3) . . . . ?
C73 C58 C74 C57 -0.1(15) . . . . ?
C73 C58 C74 C75 -148(3) . . . . ?
C73 C58 C75 C52 165.9(14) . . . . ?
C73 C58 C75 C54 -49(4) . . . . ?
C73 C58 C75 C70 -35(3) . . . . ?
C73 C58 C75 C74 113(5) . . . . ?
C73 C74 C75 C52 -175.0(11) . . . . ?
C73 C74 C75 C54 -14(3) . . . . ?
C73 C74 C75 C58 -38(3) . . . . ?
C73 C74 C75 C70 -2(2) . . . . ?
C74 C53 C54 C38 -5.7(15) . . . . ?
C74 C53 C54 C70 14.3(16) . . . . ?
C74 C53 C54 C71 1.8(12) . . . . ?
C74 C53 C54 C75 18(4) . . . . ?
C74 C53 C58 C57 155(5) . . . . ?
C74 C53 C58 C70 146(4) . . . . ?
C74 C53 C58 C73 139(6) . . . . ?
C74 C53 C58 C75 49(10) . . . . ?
C74 C53 C70 C38 -91(3) . . . . ?
C74 C53 C70 C54 -168.7(12) . . . . ?
C74 C53 C70 C56 -20.9(13) . . . . ?
C74 C53 C70 C58 -6.2(8) . . . . ?
C74 C53 C70 C71 -15.1(18) . . . . ?
C74 C53 C70 C75 15(3) . . . . ?
C74 C57 C58 C53 -164(3) . . . . ?
C74 C57 C58 C70 -158(3) . . . . ?
C74 C57 C58 C73 0(3) . . . . ?
C74 C57 C58 C75 -152(4) . . . . ?
C74 C57 C71 C38 44(2) . . . . ?
C74 C57 C71 C54 20.4(11) . . . . ?
C74 C57 C71 C56 168(3) . . . . ?
C74 C57 C71 C70 12.1(12) . . . . ?
C74 C57 C71 C72 -156.3(14) . . . . ?
C74 C57 C72 C56 113(4) . . . . ?
C74 C57 C72 C71 97(4) . . . . ?
C74 C57 C72 C73 -61(4) . . . . ?
C74 C57 C73 C58 -0.1(10) . . . . ?
C74 C57 C73 C72 160.7(11) . . . . ?
C74 C58 C70 C38 -94(7) . . . . ?
C74 C58 C70 C53 113(7) . . . . ?
C74 C58 C70 C54 136(7) . . . . ?
C74 C58 C70 C56 -79(7) . . . . ?
C74 C58 C70 C71 -73(7) . . . . ?
C74 C58 C70 C75 98(8) . . . . ?
C74 C58 C73 C57 180(3) . . . . ?
C74 C58 C73 C72 167(3) . . . . ?
C74 C58 C75 C52 52(5) . . . . ?
C74 C58 C75 C54 -162(4) . . . . ?
C74 C58 C75 C70 -148(4) . . . . ?
C75 C52 C59 C60 74.3(8) . . . . ?
C75 C52 C59 C64 -106.5(7) . . . . ?
C75 C52 C53 C54 160(5) . . . . ?
C75 C52 C53 C58 -22(4) . . . . ?
C75 C52 C53 C70 142(6) . . . . ?
C75 C52 C53 C74 -17(4) . . . . ?
C75 C54 C70 C38 -161.0(14) . . . . ?
C75 C54 C70 C53 -1.2(14) . . . . ?
C75 C54 C70 C56 -141(2) . . . . ?
C75 C54 C70 C58 -17.5(12) . . . . ?
C75 C54 C70 C71 -157(2) . . . . ?
C75 C58 C70 C38 168(2) . . . . ?
C75 C58 C70 C53 15(2) . . . . ?
C75 C58 C70 C54 37(2) . . . . ?
C75 C58 C70 C56 -177.3(17) . . . . ?
C75 C58 C70 C71 -171.1(18) . . . . ?
C75 C58 C73 C57 48(3) . . . . ?
C75 C58 C73 C72 35(3) . . . . ?
C75 C58 C73 C74 -132(4) . . . . ?
C75 C58 C74 C53 -11(2) . . . . ?
C75 C58 C74 C57 148(4) . . . . ?
C75 C58 C74 C73 148(3) . . . . ?
C75 C70 C71 C38 -160.1(14) . . . . ?
C75 C70 C71 C54 -155(3) . . . . ?
C75 C70 C71 C56 -33(5) . . . . ?
C75 C70 C71 C57 -6.6(13) . . . . ?
C75 C70 C71 C72 0.7(18) . . . . ?
C50 C45 C46 C65 -9(6) . . . . ?
C50 C45 C46 C69 174(7) . . . . ?
C50 C45 C46 C47 -5(6) . . . . ?
C50 C45 C46 C51 171(9) . . . . ?
C50 C45 C52 C59 15.0(8) . . . . ?
C50 C65 C66 C67 1.0(19) . . . . ?
C50 C65 C66 C47 -164(5) . . . . ?
C50 C65 C66 C48 -160(2) . . . . ?
C50 C65 C66 C49 -20(3) . . . . ?
C50 C65 C66 C77 -3.5(17) . . . . ?
C50 C65 C47 C46 1.6(10) . . . . ?
C50 C65 C47 C66 169(3) . . . . ?
C50 C65 C47 C48 166(2) . . . . ?
C50 C65 C48 C66 53(5) . . . . ?
C50 C65 C48 C47 -130(6) . . . . ?
C50 C65 C48 C49 37(4) . . . . ?
C50 C65 C49 C66 164(2) . . . . ?
C50 C65 C49 C67 32(3) . . . . ?
C50 C65 C49 C68 11.5(14) . . . . ?
C50 C65 C49 C48 -168.1(17) . . . . ?
C50 C65 C49 C77 6.7(10) . . . . ?
C50 C69 C77 C66 -10(2) . . . . ?
C50 C69 C77 C67 -46(5) . . . . ?
C50 C69 C77 C68 -168.3(17) . . . . ?
C50 C69 C77 C49 -4(3) . . . . ?
C50 C69 C77 C51 5(4) . . . . ?
C50 C47 C48 C65 16(2) . . . . ?
C50 C47 C48 C66 18.9(17) . . . . ?
C50 C47 C48 C49 0.0 . . . . ?
C47 C46 C65 C66 171(2) . . . . ?
C47 C46 C65 C50 -6(4) . . . . ?
C47 C46 C65 C48 151(3) . . . . ?
C47 C46 C65 C49 164(2) . . . . ?
C47 C46 C69 C68 -5.2(12) . . . . ?
C47 C46 C69 C50 167(15) . . . . ?
C47 C46 C69 C77 0.9(16) . . . . ?
C47 C46 C51 C68 -13(6) . . . . ?
C47 C46 C51 C50 154(25) . . . . ?
C47 C46 C51 C77 -4(4) . . . . ?
C47 C65 C66 C67 165(3) . . . . ?
C47 C65 C66 C48 4(3) . . . . ?
C47 C65 C66 C49 144(4) . . . . ?
C47 C65 C66 C77 161(3) . . . . ?
C47 C65 C50 C45 17(4) . . . . ?
C47 C65 C50 C69 -172.0(16) . . . . ?
C47 C65 C50 C51 -170.2(14) . . . . ?
C47 C65 C48 C66 -177(2) . . . . ?
C47 C65 C48 C49 166.4(19) . . . . ?
C47 C65 C49 C66 -61(5) . . . . ?
C47 C65 C49 C67 167(5) . . . . ?
C47 C65 C49 C68 146(5) . . . . ?
C47 C65 C49 C48 -33(4) . . . . ?
C47 C65 C49 C77 141(5) . . . . ?
C47 C66 C67 C68 3.5(8) . . . . ?
C47 C66 C67 C49 -99(3) . . . . ?
C47 C66 C67 C77 -4.6(15) . . . . ?
C47 C66 C48 C65 1.3(9) . . . . ?
C47 C66 C48 C49 89(4) . . . . ?
C47 C66 C49 C65 8.0(9) . . . . ?
C47 C66 C49 C67 97(3) . . . . ?
C47 C66 C49 C68 44(3) . . . . ?
C47 C66 C49 C48 -55(2) . . . . ?
C47 C66 C49 C77 35(3) . . . . ?
C47 C66 C77 C67 176.5(12) . . . . ?
C47 C66 C77 C68 135(6) . . . . ?
C47 C66 C77 C69 12.3(16) . . . . ?
C47 C66 C77 C49 -154(2) . . . . ?
C47 C66 C77 C51 8.3(8) . . . . ?
C47 C50 C51 C46 -23(22) . . . . ?
C47 C50 C51 C68 -8.4(18) . . . . ?
C47 C50 C51 C77 0.0 . . . . ?
C47 C48 C49 C65 6.0(9) . . . . ?
C47 C48 C49 C66 100(4) . . . . ?
C47 C48 C49 C67 53(4) . . . . ?
C47 C48 C49 C68 5.5(11) . . . . ?
C47 C48 C49 C77 0.0 . . . . ?
C48 C65 C66 C67 161(2) . . . . ?
C48 C65 C66 C47 -4(3) . . . . ?
C48 C65 C66 C49 139(4) . . . . ?
C48 C65 C66 C77 156(2) . . . . ?
C48 C65 C50 C45 151(3) . . . . ?
C48 C65 C50 C69 -39(5) . . . . ?
C48 C65 C50 C47 134(6) . . . . ?
C48 C65 C50 C51 -37(4) . . . . ?
C48 C65 C47 C46 -164.5(19) . . . . ?
C48 C65 C47 C66 2.6(18) . . . . ?
C48 C65 C47 C50 -166(2) . . . . ?
C48 C65 C49 C66 -28(2) . . . . ?
C48 C65 C49 C67 -160(2) . . . . ?
C48 C65 C49 C68 179.6(11) . . . . ?
C48 C65 C49 C77 174.8(8) . . . . ?
C48 C66 C67 C68 50(4) . . . . ?
C48 C66 C67 C49 -52(5) . . . . ?
C48 C66 C67 C77 42(4) . . . . ?
C48 C66 C47 C46 -163(2) . . . . ?
C48 C66 C47 C65 -175(4) . . . . ?
C48 C66 C47 C50 -163.4(15) . . . . ?
C48 C66 C49 C65 63(3) . . . . ?
C48 C66 C49 C67 152(3) . . . . ?
C48 C66 C49 C68 99(4) . . . . ?
C48 C66 C49 C77 90(4) . . . . ?
C48 C66 C77 C67 -163(2) . . . . ?
C48 C66 C77 C68 155(6) . . . . ?
C48 C66 C77 C69 32(3) . . . . ?
C48 C66 C77 C49 -134(4) . . . . ?
C48 C66 C77 C51 28(3) . . . . ?
C48 C49 C77 C66 19.9(17) . . . . ?
C48 C49 C77 C67 157(2) . . . . ?
C48 C49 C77 C68 156(5) . . . . ?
C48 C49 C77 C69 3(2) . . . . ?
C48 C49 C77 C51 0.0 . . . . ?
C49 C65 C66 C67 21.2(19) . . . . ?
C49 C65 C66 C47 -144(4) . . . . ?
C49 C65 C66 C48 -139(4) . . . . ?
C49 C65 C66 C77 16.7(17) . . . . ?
C49 C65 C50 C45 -179(2) . . . . ?
C49 C65 C50 C69 -8.6(18) . . . . ?
C49 C65 C50 C47 163(2) . . . . ?
C49 C65 C50 C51 -6.7(10) . . . . ?
C49 C65 C47 C46 -138(5) . . . . ?
C49 C65 C47 C66 29(3) . . . . ?
C49 C65 C47 C50 -140(5) . . . . ?
C49 C65 C47 C48 26(3) . . . . ?
C49 C65 C48 C66 16.4(15) . . . . ?
C49 C65 C48 C47 -166.4(19) . . . . ?
C49 C66 C67 C68 102(3) . . . . ?
C49 C66 C67 C77 94(4) . . . . ?
C49 C66 C47 C46 -29(2) . . . . ?
C49 C66 C47 C65 -41(4) . . . . ?
C49 C66 C47 C50 -30(3) . . . . ?
C49 C66 C47 C48 134(4) . . . . ?
C49 C66 C48 C65 -88(4) . . . . ?
C49 C66 C48 C47 -89(4) . . . . ?
C49 C66 C77 C67 -29(3) . . . . ?
C49 C66 C77 C68 -71(6) . . . . ?
C49 C66 C77 C69 166(2) . . . . ?
C49 C66 C77 C51 162.5(15) . . . . ?
C49 C67 C68 C69 19.8(17) . . . . ?
C49 C67 C68 C77 -1(3) . . . . ?
C49 C67 C68 C51 18(2) . . . . ?
C49 C67 C77 C66 17.3(15) . . . . ?
C49 C67 C77 C68 180(2) . . . . ?
C49 C67 C77 C69 63(6) . . . . ?
C49 C67 C77 C51 40(4) . . . . ?
C49 C68 C69 C46 6.7(6) . . . . ?
C49 C68 C69 C50 6.0(16) . . . . ?
C49 C68 C69 C77 -8(2) . . . . ?
C49 C68 C77 C66 31(3) . . . . ?
C49 C68 C77 C67 0(2) . . . . ?
C49 C68 C77 C69 162(5) . . . . ?
C49 C68 C77 C51 160(4) . . . . ?
C49 C68 C51 C46 12(4) . . . . ?
C49 C68 C51 C50 11(2) . . . . ?
C49 C68 C51 C77 -8.6(17) . . . . ?
C49 C77 C51 C46 1.8(19) . . . . ?
C49 C77 C51 C68 166(3) . . . . ?
C49 C77 C51 C50 0.0 . . . . ?
C77 C66 C67 C68 8.0(13) . . . . ?
C77 C66 C67 C49 -94(3) . . . . ?
C77 C66 C47 C46 -7.9(11) . . . . ?
C77 C66 C47 C65 -19(3) . . . . ?
C77 C66 C47 C50 -8.3(8) . . . . ?
C77 C66 C47 C48 155(2) . . . . ?
C77 C66 C48 C65 -32(3) . . . . ?
C77 C66 C48 C47 -33(3) . . . . ?
C77 C66 C48 C49 56(3) . . . . ?
C77 C66 C49 C65 -27(3) . . . . ?
C77 C66 C49 C67 62(3) . . . . ?
C77 C66 C49 C68 9.3(11) . . . . ?
C77 C66 C49 C48 -90(4) . . . . ?
C77 C67 C68 C69 20(3) . . . . ?
C77 C67 C68 C49 1(3) . . . . ?
C77 C67 C68 C51 19(2) . . . . ?
C77 C67 C49 C65 -34(3) . . . . ?
C77 C67 C49 C66 -88(3) . . . . ?
C77 C67 C49 C68 -0.2(11) . . . . ?
C77 C67 C49 C48 -66(5) . . . . ?
C77 C68 C69 C46 15(2) . . . . ?
C77 C68 C69 C50 14(2) . . . . ?
C77 C68 C49 C65 -27(5) . . . . ?
C77 C68 C49 C66 -49(6) . . . . ?
C77 C68 C49 C67 179(5) . . . . ?
C77 C68 C49 C48 -27(5) . . . . ?
C77 C68 C51 C46 21(5) . . . . ?
C77 C68 C51 C50 19(4) . . . . ?
C77 C69 C50 C45 -178.8(9) . . . . ?
C77 C69 C50 C65 7(2) . . . . ?
C77 C69 C50 C47 3(3) . . . . ?
C77 C69 C50 C51 -16(12) . . . . ?
C51 C46 C65 C66 3(2) . . . . ?
C51 C46 C65 C50 -174(7) . . . . ?
C51 C46 C65 C47 -168(3) . . . . ?
C51 C46 C65 C48 -17(3) . . . . ?
C51 C46 C65 C49 -4(2) . . . . ?
C51 C46 C69 C68 -30(18) . . . . ?
C51 C46 C69 C50 142(32) . . . . ?
C51 C46 C69 C77 -24(18) . . . . ?
C51 C46 C47 C65 15(4) . . . . ?
C51 C46 C47 C66 10(3) . . . . ?
C51 C46 C47 C50 -172(8) . . . . ?
C51 C46 C47 C48 4(4) . . . . ?
C51 C68 C69 C46 7(5) . . . . ?
C51 C68 C69 C50 7(4) . . . . ?
C51 C68 C69 C77 -7(4) . . . . ?
C51 C68 C49 C65 -8.8(13) . . . . ?
C51 C68 C49 C66 -31(2) . . . . ?
C51 C68 C49 C67 -163(2) . . . . ?
C51 C68 C49 C48 -8.5(18) . . . . ?
C51 C68 C49 C77 18(4) . . . . ?
C51 C68 C77 C66 -128(5) . . . . ?
C51 C68 C77 C67 -160(2) . . . . ?
C51 C68 C77 C69 1.9(10) . . . . ?
C51 C68 C77 C49 -160(4) . . . . ?
C51 C50 C47 C46 5(5) . . . . ?
C51 C50 C47 C65 11.3(17) . . . . ?
C51 C50 C47 C66 6.4(6) . . . . ?
C51 C50 C47 C48 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.295 -0.212 0.500 694.0 255.4 ?
2 0.219 0.863 0.036 15.4 0.0 ?
3 0.424 0.290 0.833 8.2 0.0 ?
4 0.576 0.710 0.167 8.2 0.0 ?
5 0.781 0.137 0.964 15.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.695
