# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_spm23jc04
_database_code_depnum_ccdc_archive 'CCDC 2300816'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C78 H101 N22 Pd4), 16[NO3H2OH2O]'
_chemical_formula_sum            'C156 H266 N60 O80 Pd8'
_chemical_formula_weight         5113.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 N12 H30 Pd O6'
_chemical_oxdiff_usercomment     'DRP 235 NO3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   21.8333(4)
_cell_length_b                   21.8629(3)
_cell_length_c                   30.2029(6)
_cell_angle_alpha                87.8618(14)
_cell_angle_beta                 77.0258(15)
_cell_angle_gamma                82.1629(14)
_cell_volume                     13917.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    60434
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2120
_cell_measurement_theta_min      1.8440
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.78a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5260
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            269222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -12.00   0.50  180.00    --   -4.80 124.00 162.00   66
  2  ω    -71.00 -32.00   0.50  180.00    --   -4.80 147.00 -33.00   78
  3  ω     51.00  77.00   0.50  180.00    --    3.16  57.00-120.00   52
  4  ω    -18.00  40.00   0.50  180.00    --    3.16  57.00-120.00  116
  5  ω     41.00  74.00   0.50  180.00    --    3.16  57.00 -30.00   66
  6  ω     -1.00  37.00   0.50  180.00    --    3.16 -99.00 120.00   76
  7  ω    -17.00  39.00   0.50  180.00    --    3.16  57.00 -30.00  112
  8  ω    -66.00  29.00   0.50  180.00    --    3.16 -77.00 150.00  190
  9  ω      1.00  39.00   0.50  180.00    --    3.16 -99.00 -60.00   76
 10  ω    -25.00  31.00   0.50  180.00    --    3.16  19.00 -60.00  112
 11  ω     60.00  85.00   0.50  180.00    --    3.16  19.00 -60.00   50
 12  ω     17.00  43.00   0.50  180.00    --    3.16 -99.00   0.00   52
 13  ω    -53.00  33.00   0.50  180.00    --    3.16 -77.00 -90.00  172
 14  ω    -72.00   3.00   0.50  180.00    --    3.16 -57.00  30.00  150
 15  ω     -5.00  20.00   0.50  180.00    --   -4.80  57.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256708000
_diffrn_orient_matrix_UB_12      0.0143115000
_diffrn_orient_matrix_UB_13      -0.0128072000
_diffrn_orient_matrix_UB_21      0.0094364000
_diffrn_orient_matrix_UB_22      0.0056717000
_diffrn_orient_matrix_UB_23      0.0203002000
_diffrn_orient_matrix_UB_31      0.0195687000
_diffrn_orient_matrix_UB_32      -0.0289061000
_diffrn_orient_matrix_UB_33      -0.0021684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31518
_reflns_number_total             49608
_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 1.171.42.78a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.78a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.78a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.647
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1903
_refine_ls_number_reflns         49608
_refine_ls_number_restraints     1253
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1768P)²+62.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.3153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C21
 2.5 with sigma of 0.02
 H7B-H26B
 1.6 with sigma of 0.02
 N192-C7
 1.43 with sigma of 0.02
 N192-C26
 1.58 with sigma of 0.02
 N192-C31
 1.58 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.02 and sigma
for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C179(H17D,H17E), C180(H18A,H18B), C45(H45A,H45B), C163(H16G,
 H16H), C164(H16L,H16M), C160(H16Q,H16R), C197(H19D,H19E), C2(H2A,H2B),
 C14(H14A,H14B), C3(H3A,H3B), C1(H1A,H1B), C7(H7A,H7B), C28(H28A,H28B),
 C23(H23A,H23B), C102(H10D,H10E)
4.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C90(H90), C62(H62), C125(H125), C86(H86), C84(H84), C107(H107),
 C109(H109), C147(H147), C94(H94), C75(H75), C70(H70), C56(H56), C63(H63),
 C12(H12), C99(H99), C33(H33), C60(H60), C103(H103), C17(H17), C146(H146),
 C10(H10), C106(H106), C19(H19), C110(H110), C92(H92), C143(H143), C81(H81),
 C73(H73), C132(H132), C27(H27), C112(H112), C38(H38), C104(H104), C115(H115),
 C141(H141), C41(H41), C97(H97), C52(H52), C121(H121), C24(H24), C58(H58),
 C127(H127), C50(H50), C78(H78), C113(H113), C67(H67), C124(H124), C82(H82),
 C72(H72), C32(H32), C116(H116), C39(H39), C65(H65), C64(H64), C30(H30),
 C29(H29), C25(H25), C130(H130), C119(H119), C136(H136), C144(H144), C68(H68),
 C42(H42), C96(H96), C138(H138), C150(H150), C128(H128), C149(H149), C36(H36),
 C79(H79), C134(H134), C139(H139), C35(H35)
4.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C168(H16A,H16B,H16C), C152(H15A,
 H15B,H15C), C202(H20A,H20B,H20C), C167(H16D,H16E,H16F), C159(H15D,H15E,H15F),
 C171(H17A,H17B,H17C), C185(H18C,H18D,H18E), C161(H16I,H16J,H16K), C184(H18F,
 H18G,H18H), C183(H18I,H18J,H18K), C153(H15G,H15H,H15I), C195(H19A,H19B,H19C),
 C169(H16N,H16O,H16P), C182(H18L,H18M,H18N), C196(H19F,H19G,H19H), C166(H16S,
 H16T,H16U), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C15(H15J,H15K,H15L), C54(H54A,
 H54B,H54C), C43(H43A,H43B,H43C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C),
 C66(H66A,H66B,H66C), C69(H69A,H69B,H69C), C40(H40A,H40B,H40C), C100(H10A,H10B,
 H10C), C26(H26A,H26B,H26C)
;
_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 0.52939(3) 0.60589(3) 0.30250(2) 0.04700(18) Uani 1 1 d . U . . .
Pd2 Pd 0.98655(3) 0.54322(3) -0.21482(2) 0.05031(19) Uani 1 1 d . U . . .
Pd3 Pd 0.78090(3) 0.19688(3) 0.10910(3) 0.0525(2) Uani 1 1 d . U . . .
Pd4 Pd 0.20691(4) 0.45127(3) 0.41046(2) 0.0552(2) Uani 1 1 d . U . . .
Pd5 Pd -0.01017(4) -0.17455(3) 0.22148(3) 0.0557(2) Uani 1 1 d . U . . .
Pd6 Pd 0.75981(4) 0.91263(3) -0.05640(2) 0.0541(2) Uani 1 1 d . U . . .
Pd7 Pd 0.47692(4) 0.04841(4) 0.27339(3) 0.0597(2) Uani 1 1 d . U . . .
Pd8 Pd 0.29352(4) -0.26464(3) 0.63098(3) 0.0634(2) Uani 1 1 d . U . . .
N23 N 0.5423(3) 0.6487(3) 0.2411(2) 0.0462(17) Uani 1 1 d . U . . .
N43 N 1.0245(4) 0.5488(4) -0.2825(3) 0.060(2) Uani 1 1 d . U . . .
N40 N 0.9500(4) 0.5372(4) -0.1477(3) 0.059(2) Uani 1 1 d . U . . .
N63 N 0.1103(4) -0.0831(3) 0.2746(3) 0.0516(18) Uani 1 1 d . U . . .
N102 N 0.7037(4) 0.2082(3) 0.0818(3) 0.060(2) Uani 1 1 d . U . . .
N100 N 0.6038(4) 0.2228(3) 0.0756(3) 0.057(2) Uani 1 1 d . U . . .
N28 N 0.7037(4) 0.8062(3) 0.0573(3) 0.057(2) Uani 1 1 d . U . . .
N66 N 0.3029(4) 0.0087(3) 0.2557(3) 0.059(2) Uani 1 1 d . U . . .
N126 N 0.2205(4) 0.3764(3) 0.4491(2) 0.0513(18) Uani 1 1 d . U . . .
N114 N 0.4875(4) 0.5423(4) 0.2755(3) 0.0541(19) Uani 1 1 d . U . . .
N88 N 0.3367(4) 0.4275(3) 0.2221(3) 0.0538(19) Uani 1 1 d . U . . .
N61 N 0.8363(4) 0.4757(4) 0.0060(3) 0.064(2) Uani 1 1 d . U . . .
N145 N 0.0721(4) 0.1675(3) 0.7190(3) 0.065(2) Uani 1 1 d . U . . .
N98 N 0.3272(4) 0.0983(4) 0.0653(3) 0.060(2) Uani 1 1 d . U . . .
N26 N 0.7312(4) 0.8773(3) 0.0073(3) 0.0507(18) Uani 1 1 d . U . . .
N105 N 0.1042(4) 0.4334(3) 0.2228(3) 0.0541(19) Uani 1 1 d . U . . .
N95 N 0.4041(4) 0.1450(3) 0.0781(3) 0.0523(19) Uani 1 1 d . U . . .
N31 N 0.7891(4) 0.2874(3) 0.0945(3) 0.058(2) Uani 1 1 d . U . . .
N151 N 0.7737(4) 0.1056(4) 0.1239(3) 0.064(2) Uani 1 1 d . U . . .
N77 N 0.1695(4) 0.3940(4) 0.3750(3) 0.063(2) Uani 1 1 d . U . . .
N1 N 0.0492(4) -0.1424(4) 0.2536(3) 0.061(2) Uani 1 1 d . U . . .
N142 N 0.4582(4) -0.0027(4) 0.3311(3) 0.067(2) Uani 1 1 d . U . . .
N21 N 0.5889(4) 0.6784(3) 0.1724(3) 0.059(2) Uani 1 1 d . U . . .
N46 N 0.0301(4) 0.2529(4) 0.3376(3) 0.059(2) Uani 1 1 d . U . . .
N117 N 0.1971(5) 0.2035(4) 0.5632(3) 0.068(2) Uani 1 1 d . U . . .
N158 N 0.5172(4) 0.5626(4) 0.3658(3) 0.062(2) Uani 1 1 d . U . . .
C22 C 0.5943(4) 0.6398(4) 0.2103(3) 0.048(2) Uani 1 1 d . U . . .
H22 H 0.630663 0.611730 0.212777 0.058 Uiso 1 1 calc R U . . .
N69 N 0.4009(4) 0.0206(4) 0.2568(3) 0.069(2) Uani 1 1 d . U . . .
N74 N -0.1991(4) 0.2466(3) 0.3531(3) 0.062(2) Uani 1 1 d . U . . .
C101 C 0.6425(5) 0.2205(4) 0.1036(4) 0.056(2) Uani 1 1 d . U . . .
N162 N 0.8497(4) 0.9235(5) -0.0487(3) 0.072(2) Uani 1 1 d . U . . .
N140 N 0.4103(4) -0.0271(4) 0.3996(3) 0.067(2) Uani 1 1 d . U . . .
C90 C 0.4058(4) 0.2358(4) 0.1211(3) 0.051(2) Uani 1 1 d . U . . .
H90 H 0.361678 0.236329 0.133200 0.061 Uiso 1 1 calc R U . . .
C91 C 0.4397(4) 0.2798(4) 0.1339(3) 0.048(2) Uani 1 1 d . U . . .
C111 C 0.4312(4) 0.4580(4) 0.2361(3) 0.049(2) Uani 1 1 d . U . . .
N170 N 0.5689(4) 0.6691(4) 0.3299(3) 0.063(2) Uani 1 1 d . U . . .
C62 C 0.0630(5) -0.0844(4) 0.2535(3) 0.054(2) Uani 1 1 d . U . . .
H62 H 0.042354 -0.049623 0.240342 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7988(4) 0.4107(4) 0.0672(3) 0.049(2) Uani 1 1 d . U . . .
C55 C 0.1417(5) -0.0297(4) 0.2767(3) 0.050(2) Uani 1 1 d . U . . .
N135 N 0.2917(4) -0.2101(4) 0.5761(3) 0.068(2) Uani 1 1 d . U . . .
N176 N 0.0550(5) -0.1829(5) 0.1604(3) 0.083(3) Uani 1 1 d . U . . .
C125 C 0.2703(5) 0.3321(5) 0.4370(3) 0.061(3) Uani 1 1 d . U . . .
H125 H 0.302829 0.339498 0.411430 0.073 Uiso 1 1 calc R U . . .
C86 C 0.4332(4) 0.3685(4) 0.1866(3) 0.052(2) Uani 1 1 d . U . . .
H86 H 0.477995 0.361941 0.182924 0.062 Uiso 1 1 calc R U . . .
N165 N 0.7904(5) 0.9484(5) -0.1200(3) 0.080(3) Uani 1 1 d . U . . .
C87 C 0.3995(4) 0.4161(4) 0.2134(3) 0.055(2) Uani 1 1 d . U . . .
C84 C 0.3381(4) 0.3419(4) 0.1739(3) 0.052(2) Uani 1 1 d . U . . .
H84 H 0.314873 0.316533 0.160944 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8367(5) 0.5330(4) -0.0131(3) 0.063(3) Uani 1 1 d . U . . .
N137 N 0.2933(5) -0.1341(4) 0.5262(3) 0.076(3) Uani 1 1 d . U . . .
C107 C 0.1953(5) 0.3600(4) 0.2092(3) 0.056(2) Uani 1 1 d . U . . .
H107 H 0.213284 0.318139 0.203691 0.067 Uiso 1 1 calc R U . . .
C59 C 0.2378(5) 0.0137(4) 0.2676(3) 0.056(2) Uani 1 1 d . U . . .
C109 C 0.2047(4) 0.4646(4) 0.2199(4) 0.057(2) Uani 1 1 d . U . . .
H109 H 0.228815 0.496716 0.222725 0.068 Uiso 1 1 calc R U . . .
C53 C 0.0931(5) 0.2442(4) 0.3310(4) 0.056(2) Uani 1 1 d . U . . .
C147 C 0.1567(5) 0.1097(5) 0.6661(4) 0.065(3) Uani 1 1 d . U . . .
H147 H 0.185416 0.072894 0.659030 0.078 Uiso 1 1 calc R U . . .
N2 N 1.0784(4) 0.5198(6) -0.2058(4) 0.088(3) Uani 1 1 d . U . . .
C94 C 0.5041(4) 0.1851(4) 0.0737(3) 0.049(2) Uani 1 1 d . U . . .
H94 H 0.525917 0.153324 0.053248 0.059 Uiso 1 1 calc R U . . .
C75 C -0.1637(5) 0.2765(5) 0.3730(4) 0.064(3) Uani 1 1 d . U . . .
H75 H -0.185111 0.308354 0.393528 0.077 Uiso 1 1 calc R U . . .
C93 C 0.5369(5) 0.2284(4) 0.0890(3) 0.060(3) Uani 1 1 d . U . . .
C9 C 0.8007(5) 0.4714(5) 0.0496(3) 0.056(2) Uani 1 1 d . U . . .
C108 C 0.2357(5) 0.4058(4) 0.2115(3) 0.057(2) Uani 1 1 d . U . . .
C37 C 0.8750(5) 0.5356(5) -0.0586(3) 0.060(3) Uani 1 1 d . U . . .
C70 C 0.3404(5) 0.0405(5) 0.2713(3) 0.058(2) Uani 1 1 d . U . . .
H70 H 0.325161 0.074620 0.291212 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1050(5) 0.0279(4) 0.2899(3) 0.053(2) Uani 1 1 d . U . . .
H56 H 0.060066 0.031669 0.298209 0.064 Uiso 1 1 calc R U . . .
C83 C 0.3051(4) 0.3910(5) 0.2019(4) 0.055(2) Uani 1 1 d . U . . .
C20 C 0.6933(5) 0.7468(4) 0.0776(3) 0.056(2) Uani 1 1 d . U . . .
C63 C 0.6448(5) 0.7425(4) 0.1146(3) 0.057(2) Uani 1 1 d . U . . .
H63 H 0.618156 0.778367 0.127597 0.068 Uiso 1 1 calc R U . . .
C57 C 0.1376(5) 0.0802(4) 0.2902(3) 0.050(2) Uani 1 1 d . U . . .
C12 C 0.7994(5) 0.5862(4) 0.0091(3) 0.060(3) Uani 1 1 d . U . . .
H12 H 0.798742 0.624749 -0.006488 0.072 Uiso 1 1 calc R U . . .
C99 C 0.3433(5) 0.1493(4) 0.0800(3) 0.053(2) Uani 1 1 d . U . . .
H99 H 0.313940 0.184710 0.090591 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7686(5) 0.3939(4) 0.1108(3) 0.056(2) Uani 1 1 d . U . . .
H33 H 0.750466 0.424657 0.133060 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2062(5) -0.0361(4) 0.2673(3) 0.053(2) Uani 1 1 d . U . . .
H60 H 0.229671 -0.075775 0.260394 0.064 Uiso 1 1 calc R U . . .
C89 C 0.4407(5) 0.1903(4) 0.0891(3) 0.049(2) Uani 1 1 d . U . . .
N177 N 0.2446(5) 0.5079(4) 0.4470(3) 0.062(2) Uani 1 1 d . U . . .
N178 N 0.4894(5) 0.1102(5) 0.2184(3) 0.082(3) Uani 1 1 d . U . . .
C49 C -0.0003(6) 0.2060(4) 0.3291(4) 0.066(3) Uani 1 1 d . U . . .
C80 C 0.1218(5) 0.2974(4) 0.3441(4) 0.059(2) Uani 1 1 d . U . . .
C103 C 0.7005(6) 0.2024(5) 0.0358(4) 0.068(3) Uani 1 1 d . U . . .
H103 H 0.735886 0.195207 0.010846 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6745(5) 0.6306(4) 0.1125(3) 0.053(2) Uani 1 1 d . U . . .
H17 H 0.667283 0.590402 0.123828 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6351(5) 0.6829(4) 0.1332(3) 0.056(2) Uani 1 1 d . U . . .
C146 C 0.1173(5) 0.1164(5) 0.7075(3) 0.065(3) Uani 1 1 d . U . . .
H146 H 0.120716 0.084813 0.729567 0.078 Uiso 1 1 calc R U . . .
C85 C 0.4052(4) 0.3291(4) 0.1645(3) 0.049(2) Uani 1 1 d . U . . .
C10 C 0.7653(5) 0.5230(4) 0.0731(3) 0.057(2) Uani 1 1 d . U . . .
H10 H 0.741492 0.518129 0.103224 0.068 Uiso 1 1 calc R U . . .
C106 C 0.1342(4) 0.3751(4) 0.2148(3) 0.053(2) Uani 1 1 d . U . . .
H106 H 0.109222 0.343295 0.213090 0.064 Uiso 1 1 calc R U . . .
C76 C -0.0995(5) 0.2656(5) 0.3666(4) 0.065(3) Uani 1 1 d . U . . .
C11 C 0.7645(5) 0.5828(5) 0.0526(4) 0.059(2) Uani 1 1 d . U . . .
C19 C 0.7334(5) 0.6958(4) 0.0577(3) 0.058(2) Uani 1 1 d . U . . .
H19 H 0.767097 0.700157 0.032235 0.070 Uiso 1 1 calc R U . . .
C110 C 0.1418(5) 0.4788(5) 0.2244(4) 0.060(3) Uani 1 1 d . U . . .
H110 H 0.122899 0.520538 0.228796 0.071 Uiso 1 1 calc R U . . .
C92 C 0.5034(4) 0.2755(4) 0.1177(3) 0.048(2) Uani 1 1 d . U . . .
H92 H 0.525738 0.305815 0.126251 0.057 Uiso 1 1 calc R U . . .
C143 C 0.4825(6) -0.0609(5) 0.3407(3) 0.071(3) Uani 1 1 d . U . . .
H143 H 0.514035 -0.086954 0.320475 0.085 Uiso 1 1 calc R U . . .
N181 N 0.5580(5) 0.0751(6) 0.2861(4) 0.088(3) Uani 1 1 d . U . . .
C81 C 0.1853(6) 0.3057(5) 0.3261(4) 0.067(3) Uani 1 1 d . U . . .
H81 H 0.212644 0.279204 0.303684 0.080 Uiso 1 1 calc R U . . .
C73 C -0.1683(5) 0.2011(4) 0.3247(4) 0.062(3) Uani 1 1 d . U . . .
H73 H -0.192495 0.176957 0.311525 0.074 Uiso 1 1 calc R U . . .
C120 C 0.2651(5) 0.0923(5) 0.5231(3) 0.063(3) Uani 1 1 d . U . . .
C132 C 0.3368(5) 0.0298(5) 0.4609(3) 0.057(2) Uani 1 1 d . U . . .
H132 H 0.346393 0.066646 0.444790 0.069 Uiso 1 1 calc R U . . .
N191 N 0.1915(6) 0.5277(5) 0.3713(4) 0.085(3) Uani 1 1 d . U . . .
C27 C 0.7285(5) 0.8173(4) 0.0150(3) 0.050(2) Uani 1 1 d . U . . .
H27 H 0.742928 0.786380 -0.007617 0.061 Uiso 1 1 calc R U . . .
C122 C 0.1935(5) 0.1521(4) 0.5860(4) 0.058(2) Uani 1 1 d . U . . .
C112 C 0.3966(5) 0.5153(5) 0.2536(3) 0.062(3) Uani 1 1 d . U . . .
H112 H 0.353814 0.526282 0.251331 0.074 Uiso 1 1 calc R U . . .
N192 N 0.3886(5) -0.2827(5) 0.6153(4) 0.085(3) Uani 1 1 d D U . . .
N193 N 0.2945(5) -0.3230(4) 0.6849(4) 0.083(3) Uani 1 1 d . U . . .
C38 C 0.8999(5) 0.5881(5) -0.0780(3) 0.066(3) Uani 1 1 d . U . . .
H38 H 0.892622 0.624474 -0.060293 0.079 Uiso 1 1 calc R U . . .
C104 C 0.6412(5) 0.2084(5) 0.0332(4) 0.065(3) Uani 1 1 d . U . . .
H104 H 0.626196 0.203655 0.006475 0.078 Uiso 1 1 calc R U . . .
C115 C 0.5217(4) 0.4891(4) 0.2580(3) 0.055(2) Uani 1 1 d . U . . .
H115 H 0.565372 0.480287 0.258503 0.066 Uiso 1 1 calc R U . . .
C141 C 0.4130(5) 0.0166(5) 0.3667(3) 0.059(2) Uani 1 1 d . U . . .
H141 H 0.386527 0.055178 0.368712 0.071 Uiso 1 1 calc R U . . .
C41 C 0.9243(5) 0.4847(5) -0.1290(4) 0.067(3) Uani 1 1 d . U . . .
H41 H 0.930574 0.449146 -0.147479 0.080 Uiso 1 1 calc R U . . .
C97 C 0.3810(5) 0.0594(5) 0.0559(4) 0.067(3) Uani 1 1 d . U . . .
H97 H 0.384013 0.018699 0.044849 0.080 Uiso 1 1 calc R U . . .
C52 C 0.1300(5) 0.1894(4) 0.3158(3) 0.055(2) Uani 1 1 d . U . . .
H52 H 0.174791 0.185063 0.312172 0.066 Uiso 1 1 calc R U . . .
C121 C 0.2276(5) 0.0962(5) 0.5684(3) 0.065(3) Uani 1 1 d . U . . .
H121 H 0.225775 0.060091 0.586896 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5010(5) 0.6929(4) 0.2253(3) 0.061(3) Uani 1 1 d . U . . .
H24 H 0.459832 0.708788 0.241669 0.073 Uiso 1 1 calc R U . . .
C58 C 0.2032(5) 0.0713(4) 0.2787(3) 0.053(2) Uani 1 1 d . U . . .
H58 H 0.225333 0.105858 0.278430 0.064 Uiso 1 1 calc R U . . .
C71 C -0.0686(4) 0.2199(4) 0.3361(4) 0.053(2) Uani 1 1 d . U . . .
N194 N 0.8577(5) 0.1831(4) 0.1382(3) 0.073(2) Uani 1 1 d . U . . .
C51 C 0.0997(5) 0.1391(4) 0.3057(3) 0.053(2) Uani 1 1 d . U . . .
C131 C 0.3655(5) -0.0276(5) 0.4402(3) 0.061(3) Uani 1 1 d . U . . .
C127 C 0.1727(5) 0.3635(5) 0.4854(4) 0.069(3) Uani 1 1 d . U . . .
H127 H 0.136361 0.393100 0.494743 0.083 Uiso 1 1 calc R U . . .
C50 C 0.0364(5) 0.1487(4) 0.3103(4) 0.060(3) Uani 1 1 d . U . . .
H50 H 0.015464 0.117614 0.301113 0.072 Uiso 1 1 calc R U . . .
C78 C 0.1099(6) 0.3854(5) 0.3900(5) 0.076(3) Uani 1 1 d . U . . .
H78 H 0.083998 0.413930 0.411622 0.092 Uiso 1 1 calc R U . . .
C113 C 0.4259(5) 0.5539(4) 0.2735(3) 0.058(2) Uani 1 1 d . U . . .
H113 H 0.401833 0.590893 0.286700 0.069 Uiso 1 1 calc R U . . .
C67 C 0.3424(6) -0.0341(6) 0.2285(4) 0.076(3) Uani 1 1 d . U . . .
H67 H 0.330071 -0.065058 0.212323 0.091 Uiso 1 1 calc R U . . .
C124 C 0.2763(5) 0.2773(5) 0.4593(3) 0.060(2) Uani 1 1 d . U . . .
H124 H 0.313570 0.248611 0.450327 0.072 Uiso 1 1 calc R U . . .
C148 C 0.1555(5) 0.1572(5) 0.6334(3) 0.064(3) Uani 1 1 d . U . . .
C82 C 0.2050(6) 0.3560(5) 0.3438(3) 0.068(3) Uani 1 1 d . U . . .
H82 H 0.247624 0.363446 0.332352 0.081 Uiso 1 1 calc R U . . .
C72 C -0.1046(5) 0.1881(4) 0.3140(4) 0.065(3) Uani 1 1 d . U . . .
H72 H -0.084356 0.157867 0.291833 0.078 Uiso 1 1 calc R U . . .
C32 C 0.7655(5) 0.3345(4) 0.1211(3) 0.060(3) Uani 1 1 d . U . . .
H32 H 0.743568 0.325409 0.150978 0.073 Uiso 1 1 calc R U . . .
C116 C 0.4921(5) 0.4473(4) 0.2391(4) 0.061(3) Uani 1 1 d . U . . .
H116 H 0.516261 0.409431 0.227748 0.073 Uiso 1 1 calc R U . . .
C39 C 0.9348(5) 0.5893(5) -0.1223(3) 0.061(3) Uani 1 1 d . U . . .
H39 H 0.948351 0.626855 -0.135010 0.073 Uiso 1 1 calc R U . . .
C65 C 0.0907(5) -0.1772(5) 0.2756(4) 0.066(3) Uani 1 1 d . U . . .
H65 H 0.091720 -0.220327 0.281324 0.079 Uiso 1 1 calc R U . . .
C118 C 0.2324(5) 0.2024(5) 0.5189(4) 0.064(3) Uani 1 1 d . U . . .
C64 C 0.1296(6) -0.1415(5) 0.2877(5) 0.080(3) Uani 1 1 d . U . . .
H64 H 0.163458 -0.154358 0.302431 0.097 Uiso 1 1 calc R U . . .
C44 C 1.0936(5) 0.5229(7) -0.2889(4) 0.080(3) Uani 1 1 d . U . . .
H44A H 1.098256 0.477816 -0.293894 0.096 Uiso 1 1 calc R U . . .
H44B H 1.118018 0.541613 -0.316445 0.096 Uiso 1 1 calc R U . . .
C30 C 0.7051(5) 0.9044(5) 0.0469(4) 0.066(3) Uani 1 1 d . U . . .
H30 H 0.699651 0.947626 0.052039 0.079 Uiso 1 1 calc R U . . .
C123 C 0.2278(5) 0.2627(5) 0.4957(3) 0.063(3) Uani 1 1 d . U . . .
N201 N -0.0683(5) -0.2122(5) 0.1882(3) 0.076(3) Uani 1 1 d . U . . .
C29 C 0.6879(6) 0.8621(5) 0.0781(4) 0.068(3) Uani 1 1 d . U . . .
H29 H 0.668170 0.869356 0.109190 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5282(5) 0.7102(5) 0.1829(4) 0.069(3) Uani 1 1 d . U . . .
H25 H 0.509300 0.738869 0.163831 0.082 Uiso 1 1 calc R U . . .
C130 C 0.3507(6) -0.0792(5) 0.4618(4) 0.073(3) Uani 1 1 d . U . . .
H130 H 0.369387 -0.118164 0.448987 0.087 Uiso 1 1 calc R U . . .
C119 C 0.2642(5) 0.1502(5) 0.4994(3) 0.066(3) Uani 1 1 d . U . . .
H119 H 0.287100 0.151607 0.468744 0.079 Uiso 1 1 calc R U . . .
C136 C 0.2984(5) -0.1518(5) 0.5683(4) 0.071(3) Uani 1 1 d . U . . .
H136 H 0.305971 -0.125096 0.590036 0.085 Uiso 1 1 calc R U . . .
C129 C 0.3080(6) -0.0759(5) 0.5030(4) 0.078(3) Uani 1 1 d . U . . .
C47 C 0.9965(5) 0.5160(5) -0.3116(4) 0.066(3) Uani 1 1 d . U . . .
H47A H 1.005188 0.471464 -0.306215 0.100 Uiso 1 1 calc R U . . .
H47B H 1.014700 0.525430 -0.343421 0.100 Uiso 1 1 calc R U . . .
H47C H 0.950580 0.528603 -0.305005 0.100 Uiso 1 1 calc R U . . .
C18 C 0.7228(5) 0.6378(4) 0.0764(3) 0.053(2) Uani 1 1 d . U . . .
C144 C 0.4559(6) -0.0754(5) 0.3818(4) 0.087(4) Uani 1 1 d . U . . .
H144 H 0.465941 -0.112875 0.397143 0.105 Uiso 1 1 calc R U . . .
C68 C 0.4036(6) -0.0254(5) 0.2281(4) 0.077(3) Uani 1 1 d . U . . .
H68 H 0.441071 -0.047823 0.210721 0.093 Uiso 1 1 calc R U . . .
C48 C 1.0188(6) 0.6162(5) -0.2979(4) 0.083(4) Uani 1 1 d . U . . .
H48A H 0.975363 0.629746 -0.301281 0.125 Uiso 1 1 calc R U . . .
H48B H 1.048460 0.620335 -0.327101 0.125 Uiso 1 1 calc R U . . .
H48C H 1.028747 0.641805 -0.275184 0.125 Uiso 1 1 calc R U . . .
C42 C 0.8907(6) 0.4822(5) -0.0856(4) 0.077(3) Uani 1 1 d . U . . .
H42 H 0.877609 0.444188 -0.073238 0.093 Uiso 1 1 calc R U . . .
C133 C 0.2955(6) 0.0351(5) 0.5033(4) 0.070(3) Uani 1 1 d . U . . .
C168 C 0.8423(6) 0.9729(6) -0.0138(4) 0.081(3) Uani 1 1 d . U . . .
H16A H 0.822247 1.011724 -0.024527 0.121 Uiso 1 1 calc R U . . .
H16B H 0.884053 0.978499 -0.008975 0.121 Uiso 1 1 calc R U . . .
H16C H 0.815651 0.960485 0.014899 0.121 Uiso 1 1 calc R U . . .
C96 C 0.4302(5) 0.0844(4) 0.0638(4) 0.069(3) Uani 1 1 d . U . . .
H96 H 0.472890 0.065655 0.060643 0.083 Uiso 1 1 calc R U . . .
C138 C 0.2796(8) -0.1851(7) 0.5047(5) 0.101(4) Uani 1 1 d . U . . .
H138 H 0.272203 -0.186220 0.474955 0.121 Uiso 1 1 calc R U . . .
C150 C 0.0705(6) 0.2116(5) 0.6860(4) 0.070(3) Uani 1 1 d . U . . .
H150 H 0.040575 0.247589 0.693088 0.084 Uiso 1 1 calc R U . . .
C128 C 0.1778(5) 0.3084(5) 0.5079(3) 0.064(3) Uani 1 1 d . U . . .
H128 H 0.144912 0.301332 0.533300 0.076 Uiso 1 1 calc R U . . .
C149 C 0.1100(6) 0.2074(5) 0.6424(4) 0.080(3) Uani 1 1 d . U . . .
H149 H 0.105368 0.238287 0.619977 0.096 Uiso 1 1 calc R U . . .
C36 C 0.8216(6) 0.3003(4) 0.0531(4) 0.074(3) Uani 1 1 d . U . . .
H36 H 0.842768 0.267156 0.033636 0.089 Uiso 1 1 calc R U . . .
C79 C 0.0829(6) 0.3394(5) 0.3771(5) 0.075(3) Uani 1 1 d . U . . .
H79 H 0.039705 0.335084 0.389390 0.090 Uiso 1 1 calc R U . . .
C152 C 0.7922(8) 0.0680(6) 0.0791(5) 0.108(5) Uani 1 1 d . U . . .
H15A H 0.754672 0.068189 0.066259 0.161 Uiso 1 1 calc R U . . .
H15B H 0.808548 0.025338 0.085423 0.161 Uiso 1 1 calc R U . . .
H15C H 0.824871 0.086719 0.057248 0.161 Uiso 1 1 calc R U . . .
C179 C 0.5569(6) 0.1239(7) 0.2154(5) 0.092(4) Uani 1 1 d . U . . .
H17D H 0.586785 0.091384 0.196994 0.110 Uiso 1 1 calc R U . . .
H17E H 0.562195 0.163684 0.199268 0.110 Uiso 1 1 calc R U . . .
C180 C 0.5734(6) 0.1269(7) 0.2574(4) 0.087(4) Uani 1 1 d . U . . .
H18A H 0.550911 0.165279 0.273073 0.105 Uiso 1 1 calc R U . . .
H18B H 0.619507 0.128877 0.252265 0.105 Uiso 1 1 calc R U . . .
C202 C -0.1238(7) -0.1717(7) 0.1875(4) 0.098(4) Uani 1 1 d . U . . .
H20A H -0.150520 -0.167702 0.218226 0.146 Uiso 1 1 calc R U . . .
H20B H -0.147010 -0.188079 0.167278 0.146 Uiso 1 1 calc R U . . .
H20C H -0.112595 -0.131144 0.176316 0.146 Uiso 1 1 calc R U . . .
C134 C 0.2795(6) -0.0229(5) 0.5247(4) 0.072(3) Uani 1 1 d . U . . .
H134 H 0.249938 -0.023639 0.553001 0.087 Uiso 1 1 calc R U . . .
C167 C 0.8100(8) 0.8954(8) -0.1548(5) 0.111(5) Uani 1 1 d . U . . .
H16D H 0.847081 0.868839 -0.148642 0.167 Uiso 1 1 calc R U . . .
H16E H 0.820437 0.912741 -0.185547 0.167 Uiso 1 1 calc R U . . .
H16F H 0.774800 0.871098 -0.152275 0.167 Uiso 1 1 calc R U . . .
C159 C 0.4473(7) 0.5543(8) 0.3842(4) 0.103(5) Uani 1 1 d . U . . .
H15D H 0.420352 0.592869 0.380120 0.155 Uiso 1 1 calc R U . . .
H15E H 0.440380 0.543776 0.416654 0.155 Uiso 1 1 calc R U . . .
H15F H 0.436423 0.521082 0.367727 0.155 Uiso 1 1 calc R U . . .
C139 C 0.2791(7) -0.2310(6) 0.5345(4) 0.087(4) Uani 1 1 d . U . . .
H139 H 0.271600 -0.271668 0.529408 0.104 Uiso 1 1 calc R U . . .
C171 C 0.6310(6) 0.6819(7) 0.3031(5) 0.093(4) Uani 1 1 d . U . . .
H17A H 0.626724 0.696531 0.272733 0.139 Uiso 1 1 calc R U . . .
H17B H 0.661202 0.643948 0.300396 0.139 Uiso 1 1 calc R U . . .
H17C H 0.646404 0.713567 0.318258 0.139 Uiso 1 1 calc R U . . .
C185 C 0.4448(6) 0.1668(6) 0.2324(5) 0.090(4) Uani 1 1 d . U . . .
H18C H 0.401178 0.156845 0.239064 0.135 Uiso 1 1 calc R U . . .
H18D H 0.450030 0.197504 0.207852 0.135 Uiso 1 1 calc R U . . .
H18E H 0.453446 0.183587 0.259700 0.135 Uiso 1 1 calc R U . . .
C45 C 1.1187(7) 0.5330(9) -0.2531(5) 0.109(5) Uani 1 1 d . U . . .
H45A H 1.126385 0.576725 -0.254161 0.131 Uiso 1 1 calc R U . . .
H45B H 1.160417 0.507143 -0.256788 0.131 Uiso 1 1 calc R U . . .
C163 C 0.8872(6) 0.9389(7) -0.0922(5) 0.095(4) Uani 1 1 d . U . . .
H16G H 0.905395 0.900581 -0.109478 0.114 Uiso 1 1 calc R U . . .
H16H H 0.922649 0.960009 -0.087756 0.114 Uiso 1 1 calc R U . . .
C35 C 0.8256(6) 0.3600(5) 0.0377(4) 0.084(4) Uani 1 1 d . U . . .
H35 H 0.846439 0.367386 0.007241 0.101 Uiso 1 1 calc R U . . .
C161 C 0.5613(7) 0.5082(6) 0.3650(4) 0.099(5) Uani 1 1 d . U . . .
H16I H 0.551237 0.477024 0.346191 0.149 Uiso 1 1 calc R U . . .
H16J H 0.558844 0.492197 0.395955 0.149 Uiso 1 1 calc R U . . .
H16K H 0.604274 0.517950 0.352115 0.149 Uiso 1 1 calc R U . . .
C184 C 0.4793(8) 0.0870(7) 0.1758(4) 0.103(5) Uani 1 1 d . U . . .
H18F H 0.507046 0.048061 0.167659 0.154 Uiso 1 1 calc R U . . .
H18G H 0.489185 0.117450 0.151484 0.154 Uiso 1 1 calc R U . . .
H18H H 0.434966 0.080082 0.179916 0.154 Uiso 1 1 calc R U . . .
C183 C 0.6112(5) 0.0187(8) 0.2699(6) 0.121(6) Uani 1 1 d . U . . .
H18I H 0.591342 -0.017124 0.264569 0.181 Uiso 1 1 calc R U . . .
H18J H 0.635530 0.008508 0.293354 0.181 Uiso 1 1 calc R U . . .
H18K H 0.639675 0.029813 0.241611 0.181 Uiso 1 1 calc R U . . .
C164 C 0.8477(6) 0.9799(7) -0.1186(4) 0.089(4) Uani 1 1 d . U . . .
H16L H 0.872308 0.986265 -0.149823 0.107 Uiso 1 1 calc R U . . .
H16M H 0.834052 1.020672 -0.103772 0.107 Uiso 1 1 calc R U . . .
C153 C 0.7123(8) 0.0940(6) 0.1466(7) 0.127(6) Uani 1 1 d . U . . .
H15G H 0.696672 0.121833 0.172622 0.191 Uiso 1 1 calc R U . . .
H15H H 0.713929 0.051105 0.157392 0.191 Uiso 1 1 calc R U . . .
H15I H 0.683637 0.101139 0.125668 0.191 Uiso 1 1 calc R U . . .
C195 C 0.8374(7) 0.2152(8) 0.1837(5) 0.107(5) Uani 1 1 d . U . . .
H19A H 0.814287 0.256107 0.180013 0.160 Uiso 1 1 calc R U . . .
H19B H 0.874902 0.219679 0.195359 0.160 Uiso 1 1 calc R U . . .
H19C H 0.809720 0.190591 0.205132 0.160 Uiso 1 1 calc R U . . .
C169 C 0.8864(7) 0.8680(6) -0.0284(5) 0.092(4) Uani 1 1 d . U . . .
H16N H 0.860396 0.855621 0.000516 0.139 Uiso 1 1 calc R U . . .
H16O H 0.925979 0.879745 -0.023300 0.139 Uiso 1 1 calc R U . . .
H16P H 0.896132 0.833306 -0.049627 0.139 Uiso 1 1 calc R U . . .
C182 C 0.5536(8) 0.0909(8) 0.3339(5) 0.107(5) Uani 1 1 d . U . . .
H18L H 0.591792 0.108148 0.336430 0.161 Uiso 1 1 calc R U . . .
H18M H 0.549696 0.053630 0.352833 0.161 Uiso 1 1 calc R U . . .
H18N H 0.516235 0.121462 0.344252 0.161 Uiso 1 1 calc R U . . .
C160 C 0.5329(8) 0.6095(6) 0.3966(4) 0.097(4) Uani 1 1 d . U . . .
H16Q H 0.493734 0.637090 0.409988 0.116 Uiso 1 1 calc R U . . .
H16R H 0.548738 0.587289 0.421838 0.116 Uiso 1 1 calc R U . . .
C197 C 0.8701(9) 0.1151(8) 0.1422(7) 0.120(5) Uani 1 1 d . U . . .
H19D H 0.898274 0.099127 0.113450 0.144 Uiso 1 1 calc R U . . .
H19E H 0.893740 0.105332 0.166548 0.144 Uiso 1 1 calc R U . . .
C196 C 0.9180(7) 0.2066(9) 0.1085(6) 0.112(5) Uani 1 1 d . U . . .
H19F H 0.947827 0.211494 0.127558 0.169 Uiso 1 1 calc R U . . .
H19G H 0.906069 0.246425 0.094673 0.169 Uiso 1 1 calc R U . . .
H19H H 0.938038 0.176581 0.084522 0.169 Uiso 1 1 calc R U . . .
C166 C 0.7401(7) 0.9936(7) -0.1340(5) 0.103(5) Uani 1 1 d . U . . .
H16S H 0.705396 0.971846 -0.138076 0.154 Uiso 1 1 calc R U . . .
H16T H 0.758192 1.013494 -0.162677 0.154 Uiso 1 1 calc R U . . .
H16U H 0.723872 1.024998 -0.110443 0.154 Uiso 1 1 calc R U . . .
C8 C 0.1989(8) 0.5144(8) 0.4936(5) 0.123(6) Uani 1 1 d . U . . .
H8A H 0.177030 0.556692 0.497179 0.184 Uiso 1 1 calc R U . . .
H8B H 0.222770 0.505056 0.517429 0.184 Uiso 1 1 calc R U . . .
H8C H 0.167714 0.485478 0.495934 0.184 Uiso 1 1 calc R U . . .
C2 C 0.2527(9) 0.5633(7) 0.4230(6) 0.122(6) Uani 1 1 d . U . . .
H2A H 0.296473 0.559815 0.404183 0.147 Uiso 1 1 calc R U . . .
H2B H 0.247944 0.596979 0.444958 0.147 Uiso 1 1 calc R U . . .
C5 C 0.3078(8) 0.4821(9) 0.4538(8) 0.141(7) Uani 1 1 d . U . . .
H5A H 0.306026 0.475827 0.486328 0.212 Uiso 1 1 calc R U . . .
H5B H 0.338284 0.510758 0.441396 0.212 Uiso 1 1 calc R U . . .
H5C H 0.321229 0.442405 0.438111 0.212 Uiso 1 1 calc R U . . .
C14 C 0.3675(8) -0.3412(8) 0.6811(5) 0.123(6) Uani 1 1 d . U . . .
H14A H 0.381049 -0.314217 0.701694 0.148 Uiso 1 1 calc R U . . .
H14B H 0.374365 -0.384085 0.692541 0.148 Uiso 1 1 calc R U . . .
C15 C 0.2710(8) -0.2948(7) 0.7297(5) 0.113(5) Uani 1 1 d D U . . .
H15J H 0.297982 -0.263895 0.733546 0.169 Uiso 1 1 calc R U . . .
H15K H 0.272065 -0.326722 0.753259 0.169 Uiso 1 1 calc R U . . .
H15L H 0.227394 -0.274831 0.732297 0.169 Uiso 1 1 calc R U . . .
C3 C 0.2069(11) 0.5805(7) 0.3925(7) 0.139(7) Uani 1 1 d . U . . .
H3A H 0.167323 0.603039 0.410599 0.167 Uiso 1 1 calc R U . . .
H3B H 0.225464 0.608911 0.368425 0.167 Uiso 1 1 calc R U . . .
C1 C 0.5763(9) 0.6433(8) 0.3741(5) 0.112(5) Uani 1 1 d . U . . .
H1A H 0.618115 0.617486 0.369518 0.134 Uiso 1 1 calc R U . . .
H1B H 0.577563 0.678041 0.393848 0.134 Uiso 1 1 calc R U . . .
C54 C 1.0922(7) 0.5486(12) -0.1689(6) 0.148(8) Uani 1 1 d . U . . .
H54A H 1.084818 0.593534 -0.172696 0.222 Uiso 1 1 calc R U . . .
H54B H 1.136679 0.535921 -0.167883 0.222 Uiso 1 1 calc R U . . .
H54C H 1.064755 0.536413 -0.140566 0.222 Uiso 1 1 calc R U . . .
C43 C 1.0849(8) 0.4412(8) -0.1992(6) 0.130(7) Uani 1 1 d . U . . .
H43A H 1.060049 0.430826 -0.169322 0.195 Uiso 1 1 calc R U . . .
H43B H 1.129560 0.424527 -0.201594 0.195 Uiso 1 1 calc R U . . .
H43C H 1.069003 0.423235 -0.222979 0.195 Uiso 1 1 calc R U . . .
C21 C 0.2586(13) -0.3797(7) 0.6824(7) 0.182(10) Uani 1 1 d D U . . .
H21A H 0.277103 -0.401539 0.653814 0.273 Uiso 1 1 calc R U . . .
H21B H 0.213700 -0.365251 0.683906 0.273 Uiso 1 1 calc R U . . .
H21C H 0.262636 -0.407677 0.708020 0.273 Uiso 1 1 calc R U . . .
C31 C 0.4201(7) -0.2255(7) 0.6198(8) 0.131(6) Uani 1 1 d D U . . .
H31A H 0.387534 -0.189510 0.626563 0.197 Uiso 1 1 calc R U . . .
H31B H 0.450051 -0.218386 0.591243 0.197 Uiso 1 1 calc R U . . .
H31C H 0.442796 -0.231999 0.644472 0.197 Uiso 1 1 calc R U . . .
C4 C 0.1316(12) 0.5431(10) 0.3644(9) 0.177(10) Uani 1 1 d . U . . .
H4A H 0.119379 0.508489 0.350045 0.266 Uiso 1 1 calc R U . . .
H4B H 0.101882 0.552304 0.393579 0.266 Uiso 1 1 calc R U . . .
H4C H 0.130439 0.579496 0.344484 0.266 Uiso 1 1 calc R U . . .
C6 C 0.2429(14) 0.5184(8) 0.3273(7) 0.188(10) Uani 1 1 d . U . . .
H6A H 0.284422 0.507476 0.334812 0.282 Uiso 1 1 calc R U . . .
H6B H 0.234298 0.485045 0.309687 0.282 Uiso 1 1 calc R U . . .
H6C H 0.242709 0.556650 0.309373 0.282 Uiso 1 1 calc R U . . .
C7 C 0.4085(11) -0.3377(11) 0.6366(10) 0.195(10) Uani 1 1 d D U . . .
H7A H 0.452927 -0.338283 0.639355 0.234 Uiso 1 1 calc R U . . .
H7B H 0.406441 -0.373648 0.618223 0.234 Uiso 1 1 calc DR U . . .
C28 C 0.0225(10) -0.2037(11) 0.1281(5) 0.146(7) Uani 1 1 d . U . . .
H28A H 0.017529 -0.169893 0.105942 0.175 Uiso 1 1 calc R U . . .
H28B H 0.050003 -0.238876 0.111209 0.175 Uiso 1 1 calc R U . . .
C66 C 0.0699(11) -0.1197(8) 0.1419(6) 0.161(9) Uani 1 1 d . U . . .
H66A H 0.049049 -0.088122 0.164553 0.241 Uiso 1 1 calc R U . . .
H66B H 0.054348 -0.111127 0.113985 0.241 Uiso 1 1 calc R U . . .
H66C H 0.115837 -0.118978 0.135262 0.241 Uiso 1 1 calc R U . . .
C69 C -0.0825(10) -0.2724(7) 0.2065(8) 0.145(8) Uani 1 1 d . U . . .
H69A H -0.055162 -0.304776 0.187059 0.218 Uiso 1 1 calc R U . . .
H69B H -0.127046 -0.276039 0.207328 0.218 Uiso 1 1 calc R U . . .
H69C H -0.075059 -0.276946 0.237286 0.218 Uiso 1 1 calc R U . . .
C40 C 0.1007(10) -0.2313(11) 0.1612(7) 0.185(11) Uani 1 1 d . U . . .
H40A H 0.123814 -0.224425 0.184531 0.278 Uiso 1 1 calc R U . . .
H40B H 0.130163 -0.235261 0.131493 0.278 Uiso 1 1 calc R U . . .
H40C H 0.081064 -0.269267 0.168355 0.278 Uiso 1 1 calc R U . . .
C23 C -0.0332(10) -0.2207(12) 0.1448(7) 0.158(8) Uani 1 1 d . U . . .
H23A H -0.028106 -0.265690 0.139358 0.189 Uiso 1 1 calc R U . . .
H23B H -0.060879 -0.201311 0.124883 0.189 Uiso 1 1 calc R U . . .
C100 C 0.5240(8) 0.7333(7) 0.3341(7) 0.126(6) Uani 1 1 d . U . . .
H10A H 0.525498 0.751519 0.303776 0.189 Uiso 1 1 calc R U . . .
H10B H 0.538325 0.761419 0.352979 0.189 Uiso 1 1 calc R U . . .
H10C H 0.480348 0.726543 0.348089 0.189 Uiso 1 1 calc R U . . .
C26 C 0.4168(9) -0.3040(13) 0.5680(6) 0.189(11) Uani 1 1 d D U . . .
H26A H 0.384221 -0.297892 0.550041 0.283 Uiso 1 1 calc R U . . .
H26B H 0.433450 -0.347942 0.568388 0.283 Uiso 1 1 calc DR U . . .
H26C H 0.451381 -0.280224 0.554382 0.283 Uiso 1 1 calc R U . . .
C102 C 0.8227(7) 0.0860(6) 0.1507(6) 0.093(4) Uani 1 1 d . U . . .
H10D H 0.802362 0.090656 0.183367 0.112 Uiso 1 1 calc R U . . .
H10E H 0.837827 0.041602 0.145128 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N23 2.026(7) . ?
Pd1 N114 2.048(8) . ?
Pd1 N158 2.081(8) . ?
Pd1 N170 2.019(8) . ?
Pd2 N43 2.031(8) . ?
Pd2 N40 2.013(7) . ?
Pd2 N105 2.044(8) 2_665 ?
Pd2 N2 2.076(9) . ?
Pd3 N102 2.020(9) . ?
Pd3 N31 2.034(7) . ?
Pd3 N151 2.049(8) . ?
Pd3 N194 2.043(10) . ?
Pd4 N126 2.002(7) . ?
Pd4 N77 2.038(8) . ?
Pd4 N177 2.053(8) . ?
Pd4 N191 2.045(10) . ?
Pd5 N145 1.990(10) 2_556 ?
Pd5 N1 1.995(8) . ?
Pd5 N176 2.059(9) . ?
Pd5 N201 2.053(9) . ?
Pd6 N98 2.024(9) 2_665 ?
Pd6 N26 2.042(7) . ?
Pd6 N162 2.073(9) . ?
Pd6 N165 2.049(9) . ?
Pd7 N142 2.029(9) . ?
Pd7 N69 2.011(8) . ?
Pd7 N178 2.095(10) . ?
Pd7 N181 2.056(11) . ?
Pd8 N74 1.997(9) 2_556 ?
Pd8 N135 2.011(9) . ?
Pd8 N192 2.010(10) . ?
Pd8 N193 2.034(9) . ?
N23 C22 1.294(11) . ?
N23 C24 1.376(12) . ?
N43 C44 1.511(14) . ?
N43 C47 1.439(13) . ?
N43 C48 1.526(14) . ?
N40 C41 1.391(13) . ?
N40 C39 1.358(13) . ?
N63 C62 1.334(13) . ?
N63 C55 1.440(11) . ?
N63 C64 1.363(13) . ?
N102 C101 1.346(12) . ?
N102 C103 1.418(14) . ?
N100 C101 1.320(13) . ?
N100 C93 1.413(12) . ?
N100 C104 1.376(12) . ?
N28 C20 1.440(11) . ?
N28 C27 1.297(12) . ?
N28 C29 1.361(13) . ?
N66 C59 1.375(13) . ?
N66 C70 1.317(12) . ?
N66 C67 1.346(13) . ?
N126 C125 1.347(13) . ?
N126 C127 1.383(12) . ?
N114 C115 1.350(12) . ?
N114 C113 1.349(13) . ?
N88 C87 1.328(12) . ?
N88 C83 1.363(12) . ?
N61 C13 1.359(12) . ?
N61 C9 1.378(12) . ?
N145 C146 1.384(13) . ?
N145 C150 1.362(14) . ?
N98 C99 1.333(11) . ?
N98 C97 1.334(13) . ?
N26 C27 1.330(11) . ?
N26 C30 1.326(12) . ?
N105 C106 1.355(11) . ?
N105 C110 1.379(12) . ?
N95 C99 1.306(12) . ?
N95 C89 1.447(11) . ?
N95 C96 1.411(11) . ?
N31 C32 1.304(12) . ?
N31 C36 1.332(12) . ?
N151 C152 1.556(16) . ?
N151 C153 1.415(16) . ?
N151 C102 1.489(16) . ?
N77 C78 1.314(15) . ?
N77 C82 1.317(13) . ?
N1 C62 1.344(11) . ?
N1 C65 1.371(13) . ?
N142 C143 1.357(14) . ?
N142 C141 1.324(13) . ?
N21 C22 1.414(12) . ?
N21 C16 1.382(12) . ?
N21 C25 1.385(13) . ?
N46 C53 1.334(13) . ?
N46 C49 1.355(12) . ?
N117 C122 1.297(13) . ?
N117 C118 1.383(13) . ?
N158 C159 1.536(15) . ?
N158 C161 1.422(15) . ?
N158 C160 1.531(15) . ?
C22 H22 0.9500 . ?
N69 C70 1.313(13) . ?
N69 C68 1.338(14) . ?
N74 C75 1.328(14) . ?
N74 C73 1.340(12) . ?
N162 C168 1.505(15) . ?
N162 C163 1.438(16) . ?
N162 C169 1.546(16) . ?
N140 C141 1.351(13) . ?
N140 C131 1.385(12) . ?
N140 C144 1.382(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.405(12) . ?
C90 C89 1.427(13) . ?
C91 C85 1.457(12) . ?
C91 C92 1.357(12) . ?
C111 C87 1.491(12) . ?
C111 C112 1.426(13) . ?
C111 C116 1.341(13) . ?
N170 C171 1.470(14) . ?
N170 C1 1.463(17) . ?
N170 C100 1.591(16) . ?
C62 H62 0.9500 . ?
C34 C9 1.412(13) . ?
C34 C33 1.394(13) . ?
C34 C35 1.424(13) . ?
C55 C56 1.416(13) . ?
C55 C60 1.363(13) . ?
N135 C136 1.310(13) . ?
N135 C139 1.445(15) . ?
N176 C28 1.45(2) . ?
N176 C66 1.520(18) . ?
N176 C40 1.35(2) . ?
C125 H125 0.9500 . ?
C125 C124 1.359(14) . ?
C86 H86 0.9500 . ?
C86 C87 1.366(13) . ?
C86 C85 1.389(13) . ?
N165 C167 1.544(17) . ?
N165 C164 1.517(15) . ?
N165 C166 1.497(17) . ?
C84 H84 0.9500 . ?
C84 C83 1.402(13) . ?
C84 C85 1.417(12) . ?
C13 C37 1.443(13) . ?
C13 C12 1.422(14) . ?
N137 C136 1.339(15) . ?
N137 C129 1.468(14) . ?
N137 C138 1.409(17) . ?
C107 H107 0.9500 . ?
C107 C108 1.435(13) . ?
C107 C106 1.304(13) . ?
C59 C60 1.366(13) . ?
C59 C58 1.389(13) . ?
C109 H109 0.9500 . ?
C109 C108 1.373(13) . ?
C109 C110 1.344(13) . ?
C53 C80 1.498(13) . ?
C53 C52 1.381(13) . ?
C147 H147 0.9500 . ?
C147 C146 1.349(14) . ?
C147 C148 1.407(14) . ?
N2 C45 1.541(16) . ?
N2 C54 1.409(19) . ?
N2 C43 1.71(2) . ?
C94 H94 0.9500 . ?
C94 C93 1.409(13) . ?
C94 C89 1.348(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.359(15) . ?
C93 C92 1.388(12) . ?
C9 C10 1.396(13) . ?
C108 C83 1.471(13) . ?
C37 C38 1.390(14) . ?
C37 C42 1.408(15) . ?
C70 H70 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.427(12) . ?
C20 C63 1.368(13) . ?
C20 C19 1.385(13) . ?
C63 H63 0.9500 . ?
C63 C16 1.423(12) . ?
C57 C58 1.384(14) . ?
C57 C51 1.464(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(13) . ?
C99 H99 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.332(13) . ?
C60 H60 0.9500 . ?
N177 C8 1.528(16) . ?
N177 C2 1.400(17) . ?
N177 C5 1.474(19) . ?
N178 C179 1.525(15) . ?
N178 C185 1.479(17) . ?
N178 C184 1.472(17) . ?
C49 C71 1.450(15) . ?
C49 C50 1.452(13) . ?
C80 C81 1.404(15) . ?
C80 C79 1.427(15) . ?
C103 H103 0.9500 . ?
C103 C104 1.304(16) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(13) . ?
C17 C18 1.357(12) . ?
C146 H146 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.425(13) . ?
C106 H106 0.9500 . ?
C76 C71 1.382(14) . ?
C11 C18 1.505(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(13) . ?
C110 H110 0.9500 . ?
C92 H92 0.9500 . ?
C143 H143 0.9500 . ?
C143 C144 1.294(15) . ?
N181 C180 1.429(16) . ?
N181 C183 1.584(18) . ?
N181 C182 1.478(18) . ?
C81 H81 0.9500 . ?
C81 C82 1.402(14) . ?
C73 H73 0.9500 . ?
C73 C72 1.349(14) . ?
C120 C121 1.425(13) . ?
C120 C119 1.433(15) . ?
C120 C133 1.419(15) . ?
C132 H132 0.9500 . ?
C132 C131 1.424(14) . ?
C132 C133 1.389(13) . ?
N191 C3 1.456(16) . ?
N191 C4 1.37(2) . ?
N191 C6 1.53(2) . ?
C27 H27 0.9500 . ?
C122 C121 1.399(14) . ?
C122 C148 1.485(14) . ?
C112 H112 0.9500 . ?
C112 C113 1.357(13) . ?
N192 C31 1.531(14) . ?
N192 C7 1.405(16) . ?
N192 C26 1.487(14) . ?
N193 C14 1.569(19) . ?
N193 C15 1.461(17) . ?
N193 C21 1.566(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(13) . ?
C104 H104 0.9500 . ?
C115 H115 0.9500 . ?
C115 C116 1.395(13) . ?
C141 H141 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.356(15) . ?
C97 H97 0.9500 . ?
C97 C96 1.342(15) . ?
C52 H52 0.9500 . ?
C52 C51 1.433(13) . ?
C121 H121 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.349(15) . ?
C58 H58 0.9500 . ?
C71 C72 1.401(14) . ?
N194 C195 1.514(18) . ?
N194 C197 1.480(18) . ?
N194 C196 1.556(15) . ?
C51 C50 1.346(13) . ?
C131 C130 1.325(15) . ?
C127 H127 0.9500 . ?
C127 C128 1.364(14) . ?
C50 H50 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.344(15) . ?
C113 H113 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.374(16) . ?
C124 H124 0.9500 . ?
C124 C123 1.405(13) . ?
C148 C149 1.367(15) . ?
C82 H82 0.9500 . ?
C72 H72 0.9500 . ?
C32 H32 0.9500 . ?
C116 H116 0.9500 . ?
C39 H39 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.346(15) . ?
C118 C123 1.471(15) . ?
C118 C119 1.335(15) . ?
C64 H64 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.354(19) . ?
C30 H30 0.9500 . ?
C30 C29 1.327(14) . ?
C123 C128 1.369(15) . ?
N201 C202 1.404(16) . ?
N201 C69 1.45(2) . ?
N201 C23 1.37(2) . ?
C29 H29 0.9500 . ?
C25 H25 0.9500 . ?
C130 H130 0.9500 . ?
C130 C129 1.373(15) . ?
C119 H119 0.9500 . ?
C136 H136 0.9500 . ?
C129 C134 1.356(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C144 H144 0.9500 . ?
C68 H68 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C42 H42 0.9500 . ?
C133 C134 1.451(15) . ?
C168 H16A 0.9800 . ?
C168 H16B 0.9800 . ?
C168 H16C 0.9800 . ?
C96 H96 0.9500 . ?
C138 H138 0.9500 . ?
C138 C139 1.323(18) . ?
C150 H150 0.9500 . ?
C150 C149 1.402(15) . ?
C128 H128 0.9500 . ?
C149 H149 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.377(15) . ?
C79 H79 0.9500 . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C179 H17D 0.9900 . ?
C179 H17E 0.9900 . ?
C179 C180 1.401(19) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C134 H134 0.9500 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C139 H139 0.9500 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C185 H18C 0.9800 . ?
C185 H18D 0.9800 . ?
C185 H18E 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C163 C164 1.494(19) . ?
C35 H35 0.9500 . ?
C161 H16I 0.9800 . ?
C161 H16J 0.9800 . ?
C161 H16K 0.9800 . ?
C184 H18F 0.9800 . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C164 H16L 0.9900 . ?
C164 H16M 0.9900 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C169 H16N 0.9800 . ?
C169 H16O 0.9800 . ?
C169 H16P 0.9800 . ?
C182 H18L 0.9800 . ?
C182 H18M 0.9800 . ?
C182 H18N 0.9800 . ?
C160 H16Q 0.9900 . ?
C160 H16R 0.9900 . ?
C160 C1 1.332(19) . ?
C197 H19D 0.9900 . ?
C197 H19E 0.9900 . ?
C197 C102 1.261(19) . ?
C196 H19F 0.9800 . ?
C196 H19G 0.9800 . ?
C196 H19H 0.9800 . ?
C166 H16S 0.9800 . ?
C166 H16T 0.9800 . ?
C166 H16U 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.51(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C7 1.45(3) . ?
C15 H15J 0.9800 . ?
C15 H15K 0.9800 . ?
C15 H15L 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C23 1.31(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C102 H10D 0.9900 . ?
C102 H10E 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
N23 Pd1 N114 87.5(3) . . ?
N23 Pd1 N158 179.2(3) . . ?
N114 Pd1 N158 93.3(3) . . ?
N170 Pd1 N23 93.0(3) . . ?
N170 Pd1 N114 178.9(3) . . ?
N170 Pd1 N158 86.3(3) . . ?
N43 Pd2 N105 93.3(3) . 2_665 ?
N43 Pd2 N2 87.4(4) . . ?
N40 Pd2 N43 179.3(3) . . ?
N40 Pd2 N105 87.4(3) . 2_665 ?
N40 Pd2 N2 91.9(4) . . ?
N105 Pd2 N2 179.2(4) 2_665 . ?
N102 Pd3 N31 87.6(3) . . ?
N102 Pd3 N151 93.1(3) . . ?
N102 Pd3 N194 178.0(3) . . ?
N31 Pd3 N151 179.3(4) . . ?
N31 Pd3 N194 94.1(4) . . ?
N194 Pd3 N151 85.2(3) . . ?
N126 Pd4 N77 84.1(3) . . ?
N126 Pd4 N177 95.0(3) . . ?
N126 Pd4 N191 179.1(4) . . ?
N77 Pd4 N177 179.0(3) . . ?
N77 Pd4 N191 95.4(4) . . ?
N191 Pd4 N177 85.5(4) . . ?
N145 Pd5 N1 85.9(3) 2_556 . ?
N145 Pd5 N176 179.0(4) 2_556 . ?
N145 Pd5 N201 95.0(4) 2_556 . ?
N1 Pd5 N176 93.5(4) . . ?
N1 Pd5 N201 176.9(4) . . ?
N201 Pd5 N176 85.4(4) . . ?
N98 Pd6 N26 86.1(3) 2_665 . ?
N98 Pd6 N162 178.8(4) 2_665 . ?
N98 Pd6 N165 95.1(4) 2_665 . ?
N26 Pd6 N162 95.0(3) . . ?
N26 Pd6 N165 178.8(4) . . ?
N165 Pd6 N162 83.8(4) . . ?
N142 Pd7 N178 173.0(4) . . ?
N142 Pd7 N181 94.6(4) . . ?
N69 Pd7 N142 87.9(4) . . ?
N69 Pd7 N178 92.3(4) . . ?
N69 Pd7 N181 176.2(4) . . ?
N181 Pd7 N178 85.6(4) . . ?
N74 Pd8 N135 87.5(4) 2_556 . ?
N74 Pd8 N192 179.7(4) 2_556 . ?
N74 Pd8 N193 92.1(4) 2_556 . ?
N135 Pd8 N192 92.7(4) . . ?
N135 Pd8 N193 177.4(4) . . ?
N192 Pd8 N193 87.7(5) . . ?
C22 N23 Pd1 123.6(6) . . ?
C22 N23 C24 108.2(7) . . ?
C24 N23 Pd1 128.1(6) . . ?
C44 N43 Pd2 106.1(6) . . ?
C44 N43 C48 109.7(9) . . ?
C47 N43 Pd2 116.0(7) . . ?
C47 N43 C44 108.6(9) . . ?
C47 N43 C48 106.7(9) . . ?
C48 N43 Pd2 109.8(7) . . ?
C41 N40 Pd2 120.8(7) . . ?
C39 N40 Pd2 119.5(7) . . ?
C39 N40 C41 117.5(8) . . ?
C62 N63 C55 124.5(8) . . ?
C62 N63 C64 109.1(8) . . ?
C64 N63 C55 125.8(9) . . ?
C101 N102 Pd3 127.7(7) . . ?
C101 N102 C103 103.5(9) . . ?
C103 N102 Pd3 128.7(7) . . ?
C101 N100 C93 125.0(9) . . ?
C101 N100 C104 106.5(8) . . ?
C104 N100 C93 127.7(9) . . ?
C27 N28 C20 126.7(8) . . ?
C27 N28 C29 106.2(8) . . ?
C29 N28 C20 127.0(8) . . ?
C70 N66 C59 127.9(8) . . ?
C70 N66 C67 104.8(9) . . ?
C67 N66 C59 127.0(9) . . ?
C125 N126 Pd4 122.3(6) . . ?
C125 N126 C127 117.1(8) . . ?
C127 N126 Pd4 119.8(7) . . ?
C115 N114 Pd1 120.5(7) . . ?
C113 N114 Pd1 120.6(6) . . ?
C113 N114 C115 118.9(8) . . ?
C87 N88 C83 117.8(8) . . ?
C13 N61 C9 117.1(8) . . ?
C146 N145 Pd5 122.5(7) . 2_556 ?
C150 N145 Pd5 121.7(7) . 2_556 ?
C150 N145 C146 115.7(9) . . ?
C99 N98 Pd6 125.8(7) . 2_665 ?
C99 N98 C97 104.9(9) . . ?
C97 N98 Pd6 129.2(7) . 2_665 ?
C27 N26 Pd6 122.4(6) . . ?
C30 N26 Pd6 131.6(7) . . ?
C30 N26 C27 105.4(8) . . ?
C106 N105 Pd2 120.9(6) . 2_665 ?
C106 N105 C110 116.8(8) . . ?
C110 N105 Pd2 120.1(6) . 2_665 ?
C99 N95 C89 129.5(8) . . ?
C99 N95 C96 106.7(8) . . ?
C96 N95 C89 123.7(8) . . ?
C32 N31 Pd3 127.2(6) . . ?
C32 N31 C36 116.2(8) . . ?
C36 N31 Pd3 116.6(6) . . ?
C152 N151 Pd3 109.3(8) . . ?
C153 N151 Pd3 114.0(7) . . ?
C153 N151 C152 107.6(12) . . ?
C153 N151 C102 113.1(12) . . ?
C102 N151 Pd3 104.8(7) . . ?
C102 N151 C152 107.9(10) . . ?
C78 N77 Pd4 118.3(7) . . ?
C78 N77 C82 117.8(9) . . ?
C82 N77 Pd4 122.4(8) . . ?
C62 N1 Pd5 127.7(8) . . ?
C62 N1 C65 105.6(8) . . ?
C65 N1 Pd5 126.2(6) . . ?
C143 N142 Pd7 130.5(7) . . ?
C141 N142 Pd7 122.1(7) . . ?
C141 N142 C143 107.2(8) . . ?
C16 N21 C22 126.5(8) . . ?
C16 N21 C25 127.8(9) . . ?
C25 N21 C22 105.7(8) . . ?
C53 N46 C49 119.2(9) . . ?
C122 N117 C118 119.2(9) . . ?
C159 N158 Pd1 110.6(7) . . ?
C161 N158 Pd1 111.2(7) . . ?
C161 N158 C159 115.5(11) . . ?
C161 N158 C160 108.1(11) . . ?
C160 N158 Pd1 104.0(7) . . ?
C160 N158 C159 106.6(10) . . ?
N23 C22 N21 109.6(8) . . ?
N23 C22 H22 125.2 . . ?
N21 C22 H22 125.2 . . ?
C70 N69 Pd7 129.7(8) . . ?
C70 N69 C68 105.8(9) . . ?
C68 N69 Pd7 124.5(8) . . ?
C75 N74 Pd8 120.9(7) . 2_556 ?
C75 N74 C73 116.4(10) . . ?
C73 N74 Pd8 122.4(7) . 2_556 ?
N100 C101 N102 112.0(9) . . ?
C168 N162 Pd6 107.6(7) . . ?
C168 N162 C169 102.5(9) . . ?
C163 N162 Pd6 108.6(7) . . ?
C163 N162 C168 112.8(10) . . ?
C163 N162 C169 108.7(10) . . ?
C169 N162 Pd6 116.6(8) . . ?
C141 N140 C131 127.3(9) . . ?
C141 N140 C144 105.7(9) . . ?
C144 N140 C131 126.4(10) . . ?
C91 C90 H90 121.5 . . ?
C91 C90 C89 117.1(8) . . ?
C89 C90 H90 121.5 . . ?
C90 C91 C85 118.7(8) . . ?
C92 C91 C90 119.5(8) . . ?
C92 C91 C85 121.8(8) . . ?
C112 C111 C87 118.9(8) . . ?
C116 C111 C87 124.4(8) . . ?
C116 C111 C112 116.5(8) . . ?
C171 N170 Pd1 114.6(7) . . ?
C171 N170 C100 106.0(11) . . ?
C1 N170 Pd1 105.0(8) . . ?
C1 N170 C171 109.3(11) . . ?
C1 N170 C100 112.7(12) . . ?
C100 N170 Pd1 109.4(8) . . ?
N63 C62 N1 109.4(9) . . ?
N63 C62 H62 125.3 . . ?
N1 C62 H62 125.3 . . ?
C9 C34 C35 119.0(9) . . ?
C33 C34 C9 126.5(8) . . ?
C33 C34 C35 114.3(8) . . ?
C56 C55 N63 119.6(8) . . ?
C60 C55 N63 119.3(8) . . ?
C60 C55 C56 121.1(8) . . ?
C136 N135 Pd8 132.5(9) . . ?
C136 N135 C139 104.3(10) . . ?
C139 N135 Pd8 123.2(7) . . ?
C28 N176 Pd5 106.0(9) . . ?
C28 N176 C66 102.9(14) . . ?
C66 N176 Pd5 110.5(9) . . ?
C40 N176 Pd5 111.0(11) . . ?
C40 N176 C28 101.7(17) . . ?
C40 N176 C66 122.7(16) . . ?
N126 C125 H125 118.3 . . ?
N126 C125 C124 123.4(9) . . ?
C124 C125 H125 118.3 . . ?
C87 C86 H86 118.4 . . ?
C87 C86 C85 123.1(8) . . ?
C85 C86 H86 118.5 . . ?
C167 N165 Pd6 109.3(8) . . ?
C164 N165 Pd6 107.0(7) . . ?
C164 N165 C167 109.5(11) . . ?
C166 N165 Pd6 112.1(8) . . ?
C166 N165 C167 108.6(11) . . ?
C166 N165 C164 110.2(9) . . ?
N88 C87 C111 115.2(8) . . ?
N88 C87 C86 123.1(8) . . ?
C86 C87 C111 121.7(8) . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.9(8) . . ?
C85 C84 H84 119.1 . . ?
N61 C13 C37 115.4(9) . . ?
N61 C13 C12 122.4(9) . . ?
C12 C13 C37 122.1(9) . . ?
C136 N137 C129 127.6(10) . . ?
C136 N137 C138 107.7(10) . . ?
C138 N137 C129 124.1(10) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C106 C107 C108 120.7(9) . . ?
N66 C59 C58 119.0(9) . . ?
C60 C59 N66 121.8(9) . . ?
C60 C59 C58 119.1(9) . . ?
C108 C109 H109 118.5 . . ?
C110 C109 H109 118.5 . . ?
C110 C109 C108 123.0(9) . . ?
N46 C53 C80 115.1(8) . . ?
N46 C53 C52 123.5(9) . . ?
C52 C53 C80 121.3(9) . . ?
C146 C147 H147 119.9 . . ?
C146 C147 C148 120.2(10) . . ?
C148 C147 H147 119.9 . . ?
C45 N2 Pd2 102.4(8) . . ?
C45 N2 C43 107.0(11) . . ?
C54 N2 Pd2 115.1(9) . . ?
C54 N2 C45 116.0(13) . . ?
C54 N2 C43 111.7(13) . . ?
C43 N2 Pd2 103.3(8) . . ?
C93 C94 H94 121.1 . . ?
C89 C94 H94 121.1 . . ?
C89 C94 C93 117.9(8) . . ?
N74 C75 H75 117.1 . . ?
N74 C75 C76 125.9(10) . . ?
C76 C75 H75 117.1 . . ?
C94 C93 N100 119.8(8) . . ?
C92 C93 N100 120.6(9) . . ?
C92 C93 C94 119.6(9) . . ?
N61 C9 C34 115.2(9) . . ?
N61 C9 C10 122.0(9) . . ?
C10 C9 C34 122.7(8) . . ?
C107 C108 C83 121.9(8) . . ?
C109 C108 C107 114.7(9) . . ?
C109 C108 C83 123.2(9) . . ?
C38 C37 C13 124.1(10) . . ?
C38 C37 C42 116.3(9) . . ?
C42 C37 C13 119.6(9) . . ?
N66 C70 H70 123.3 . . ?
N69 C70 N66 113.5(9) . . ?
N69 C70 H70 123.3 . . ?
C55 C56 H56 120.9 . . ?
C55 C56 C57 118.1(9) . . ?
C57 C56 H56 120.9 . . ?
N88 C83 C84 120.8(8) . . ?
N88 C83 C108 116.4(8) . . ?
C84 C83 C108 122.8(8) . . ?
C63 C20 N28 119.9(8) . . ?
C63 C20 C19 122.8(8) . . ?
C19 C20 N28 117.3(8) . . ?
C20 C63 H63 120.9 . . ?
C20 C63 C16 118.3(8) . . ?
C16 C63 H63 120.9 . . ?
C56 C57 C51 118.0(9) . . ?
C58 C57 C56 118.0(8) . . ?
C58 C57 C51 123.8(8) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(9) . . ?
C11 C12 H12 119.5 . . ?
N98 C99 H99 123.9 . . ?
N95 C99 N98 112.1(9) . . ?
N95 C99 H99 123.9 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(8) . . ?
C32 C33 H33 120.2 . . ?
C55 C60 C59 121.1(9) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C90 C89 N95 115.0(8) . . ?
C94 C89 N95 121.3(8) . . ?
C94 C89 C90 123.3(8) . . ?
C8 N177 Pd4 105.5(7) . . ?
C2 N177 Pd4 108.9(9) . . ?
C2 N177 C8 115.2(12) . . ?
C2 N177 C5 105.9(13) . . ?
C5 N177 Pd4 113.3(8) . . ?
C5 N177 C8 108.2(13) . . ?
C179 N178 Pd7 101.9(8) . . ?
C185 N178 Pd7 106.9(7) . . ?
C185 N178 C179 109.0(10) . . ?
C184 N178 Pd7 115.0(8) . . ?
C184 N178 C179 113.8(11) . . ?
C184 N178 C185 109.7(11) . . ?
N46 C49 C71 115.5(9) . . ?
N46 C49 C50 119.6(10) . . ?
C71 C49 C50 124.6(9) . . ?
C81 C80 C53 122.3(9) . . ?
C81 C80 C79 119.9(9) . . ?
C79 C80 C53 117.8(10) . . ?
N102 C103 H103 125.5 . . ?
C104 C103 N102 109.0(9) . . ?
C104 C103 H103 125.5 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.6(8) . . ?
N21 C16 C63 118.7(8) . . ?
N21 C16 C17 121.8(8) . . ?
C17 C16 C63 119.5(8) . . ?
N145 C146 H146 118.7 . . ?
C147 C146 N145 122.6(10) . . ?
C147 C146 H146 118.7 . . ?
C86 C85 C91 124.7(8) . . ?
C86 C85 C84 113.3(8) . . ?
C84 C85 C91 122.0(8) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(9) . . ?
C11 C10 H10 119.6 . . ?
N105 C106 H106 118.0 . . ?
C107 C106 N105 124.0(9) . . ?
C107 C106 H106 118.0 . . ?
C75 C76 C71 116.7(10) . . ?
C12 C11 C10 116.4(9) . . ?
C12 C11 C18 122.2(9) . . ?
C10 C11 C18 121.2(8) . . ?
C20 C19 H19 121.1 . . ?
C20 C19 C18 117.9(8) . . ?
C18 C19 H19 121.1 . . ?
N105 C110 H110 119.6 . . ?
C109 C110 N105 120.7(9) . . ?
C109 C110 H110 119.6 . . ?
C91 C92 C93 122.4(8) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
N142 C143 H143 125.3 . . ?
C144 C143 N142 109.3(10) . . ?
C144 C143 H143 125.3 . . ?
C180 N181 Pd7 108.0(8) . . ?
C180 N181 C183 108.1(11) . . ?
C180 N181 C182 109.7(12) . . ?
C183 N181 Pd7 104.6(8) . . ?
C182 N181 Pd7 114.5(8) . . ?
C182 N181 C183 111.6(12) . . ?
C80 C81 H81 122.7 . . ?
C82 C81 C80 114.7(10) . . ?
C82 C81 H81 122.7 . . ?
N74 C73 H73 118.5 . . ?
N74 C73 C72 123.0(10) . . ?
C72 C73 H73 118.5 . . ?
C121 C120 C119 113.4(9) . . ?
C133 C120 C121 122.1(10) . . ?
C133 C120 C119 124.4(9) . . ?
C131 C132 H132 118.0 . . ?
C133 C132 H132 118.0 . . ?
C133 C132 C131 124.0(9) . . ?
C3 N191 Pd4 108.3(10) . . ?
C3 N191 C6 104.0(14) . . ?
C4 N191 Pd4 117.1(11) . . ?
C4 N191 C3 107.0(15) . . ?
C4 N191 C6 113.9(17) . . ?
C6 N191 Pd4 105.7(10) . . ?
N28 C27 N26 111.6(8) . . ?
N28 C27 H27 124.2 . . ?
N26 C27 H27 124.2 . . ?
N117 C122 C121 122.1(9) . . ?
N117 C122 C148 115.9(9) . . ?
C121 C122 C148 121.8(9) . . ?
C111 C112 H112 120.5 . . ?
C113 C112 C111 118.9(10) . . ?
C113 C112 H112 120.5 . . ?
C31 N192 Pd8 111.9(8) . . ?
C7 N192 Pd8 110.2(12) . . ?
C7 N192 C31 118.3(15) . . ?
C7 N192 C26 96.0(16) . . ?
C26 N192 Pd8 115.2(10) . . ?
C26 N192 C31 104.3(15) . . ?
C14 N193 Pd8 101.6(8) . . ?
C15 N193 Pd8 115.7(8) . . ?
C15 N193 C14 104.7(11) . . ?
C15 N193 C21 108.8(12) . . ?
C21 N193 Pd8 112.4(9) . . ?
C21 N193 C14 113.3(13) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(10) . . ?
C39 C38 H38 118.9 . . ?
N100 C104 H104 125.6 . . ?
C103 C104 N100 108.8(10) . . ?
C103 C104 H104 125.6 . . ?
N114 C115 H115 120.4 . . ?
N114 C115 C116 119.1(9) . . ?
C116 C115 H115 120.4 . . ?
N142 C141 N140 109.3(9) . . ?
N142 C141 H141 125.4 . . ?
N140 C141 H141 125.4 . . ?
N40 C41 H41 118.6 . . ?
C42 C41 N40 122.7(10) . . ?
C42 C41 H41 118.6 . . ?
N98 C97 H97 124.0 . . ?
N98 C97 C96 112.1(9) . . ?
C96 C97 H97 124.0 . . ?
C53 C52 H52 120.6 . . ?
C53 C52 C51 118.9(9) . . ?
C51 C52 H52 120.6 . . ?
C120 C121 H121 119.4 . . ?
C122 C121 C120 121.2(10) . . ?
C122 C121 H121 119.4 . . ?
N23 C24 H24 125.3 . . ?
C25 C24 N23 109.4(8) . . ?
C25 C24 H24 125.3 . . ?
C59 C58 H58 118.8 . . ?
C57 C58 C59 122.4(9) . . ?
C57 C58 H58 118.8 . . ?
C76 C71 C49 118.4(9) . . ?
C76 C71 C72 118.8(9) . . ?
C72 C71 C49 122.8(9) . . ?
C195 N194 Pd3 106.3(8) . . ?
C195 N194 C196 111.5(11) . . ?
C197 N194 Pd3 103.5(9) . . ?
C197 N194 C195 113.1(12) . . ?
C197 N194 C196 108.5(12) . . ?
C196 N194 Pd3 113.7(8) . . ?
C52 C51 C57 120.1(9) . . ?
C50 C51 C57 122.2(8) . . ?
C50 C51 C52 117.7(8) . . ?
N140 C131 C132 118.7(9) . . ?
C130 C131 N140 122.9(10) . . ?
C130 C131 C132 118.2(9) . . ?
N126 C127 H127 119.9 . . ?
C128 C127 N126 120.2(10) . . ?
C128 C127 H127 119.9 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(9) . . ?
C51 C50 H50 119.7 . . ?
N77 C78 H78 117.5 . . ?
N77 C78 C79 124.9(11) . . ?
C79 C78 H78 117.5 . . ?
N114 C113 C112 123.2(9) . . ?
N114 C113 H113 118.4 . . ?
C112 C113 H113 118.4 . . ?
N66 C67 H67 125.8 . . ?
N66 C67 C68 108.3(10) . . ?
C68 C67 H67 125.8 . . ?
C125 C124 H124 119.8 . . ?
C125 C124 C123 120.4(10) . . ?
C123 C124 H124 119.8 . . ?
C147 C148 C122 124.0(9) . . ?
C149 C148 C147 119.3(10) . . ?
C149 C148 C122 115.9(10) . . ?
N77 C82 C81 125.4(11) . . ?
N77 C82 H82 117.3 . . ?
C81 C82 H82 117.3 . . ?
C73 C72 C71 119.1(10) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
N31 C32 C33 127.1(9) . . ?
N31 C32 H32 116.5 . . ?
C33 C32 H32 116.5 . . ?
C111 C116 C115 123.2(9) . . ?
C111 C116 H116 118.4 . . ?
C115 C116 H116 118.4 . . ?
N40 C39 C38 120.7(9) . . ?
N40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
N1 C65 H65 124.9 . . ?
C64 C65 N1 110.2(9) . . ?
C64 C65 H65 124.9 . . ?
N117 C118 C123 113.5(9) . . ?
C119 C118 N117 121.8(10) . . ?
C119 C118 C123 124.6(9) . . ?
N63 C64 H64 127.2 . . ?
C65 C64 N63 105.5(10) . . ?
C65 C64 H64 127.2 . . ?
N43 C44 H44A 108.9 . . ?
N43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 N43 113.4(11) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
N26 C30 H30 125.2 . . ?
N26 C30 C29 109.6(9) . . ?
C29 C30 H30 125.2 . . ?
C124 C123 C118 121.0(9) . . ?
C128 C123 C124 115.4(10) . . ?
C128 C123 C118 123.6(9) . . ?
C202 N201 Pd5 111.6(9) . . ?
C202 N201 C69 111.6(12) . . ?
C69 N201 Pd5 112.4(9) . . ?
C23 N201 Pd5 104.3(9) . . ?
C23 N201 C202 109.1(14) . . ?
C23 N201 C69 107.6(15) . . ?
N28 C29 H29 126.5 . . ?
C30 C29 N28 107.1(10) . . ?
C30 C29 H29 126.5 . . ?
N21 C25 H25 126.5 . . ?
C24 C25 N21 107.0(9) . . ?
C24 C25 H25 126.5 . . ?
C131 C130 H130 120.2 . . ?
C131 C130 C129 119.6(11) . . ?
C129 C130 H130 120.2 . . ?
C120 C119 H119 118.9 . . ?
C118 C119 C120 122.2(9) . . ?
C118 C119 H119 118.9 . . ?
N135 C136 N137 112.2(11) . . ?
N135 C136 H136 123.9 . . ?
N137 C136 H136 123.9 . . ?
C130 C129 N137 117.9(10) . . ?
C134 C129 N137 117.0(10) . . ?
C134 C129 C130 125.0(11) . . ?
N43 C47 H47A 109.5 . . ?
N43 C47 H47B 109.5 . . ?
N43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C18 C11 121.0(8) . . ?
C17 C18 C19 122.0(8) . . ?
C19 C18 C11 116.9(8) . . ?
N140 C144 H144 125.8 . . ?
C143 C144 N140 108.4(11) . . ?
C143 C144 H144 125.8 . . ?
N69 C68 C67 107.4(10) . . ?
N69 C68 H68 126.3 . . ?
C67 C68 H68 126.3 . . ?
N43 C48 H48A 109.5 . . ?
N43 C48 H48B 109.5 . . ?
N43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(10) . . ?
C41 C42 H42 119.9 . . ?
C120 C133 C134 120.7(9) . . ?
C132 C133 C120 123.9(10) . . ?
C132 C133 C134 115.1(10) . . ?
N162 C168 H16A 109.5 . . ?
N162 C168 H16B 109.5 . . ?
N162 C168 H16C 109.5 . . ?
H16A C168 H16B 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
N95 C96 H96 128.0 . . ?
C97 C96 N95 104.0(9) . . ?
C97 C96 H96 128.0 . . ?
N137 C138 H138 127.1 . . ?
C139 C138 N137 105.8(12) . . ?
C139 C138 H138 127.1 . . ?
N145 C150 H150 117.8 . . ?
N145 C150 C149 124.5(10) . . ?
C149 C150 H150 117.8 . . ?
C127 C128 C123 123.4(10) . . ?
C127 C128 H128 118.3 . . ?
C123 C128 H128 118.3 . . ?
C148 C149 C150 117.4(11) . . ?
C148 C149 H149 121.3 . . ?
C150 C149 H149 121.3 . . ?
N31 C36 H36 118.9 . . ?
N31 C36 C35 122.1(9) . . ?
C35 C36 H36 118.9 . . ?
C80 C79 H79 121.3 . . ?
C78 C79 C80 117.3(11) . . ?
C78 C79 H79 121.3 . . ?
N151 C152 H15A 109.5 . . ?
N151 C152 H15B 109.5 . . ?
N151 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
N178 C179 H17D 108.6 . . ?
N178 C179 H17E 108.6 . . ?
H17D C179 H17E 107.6 . . ?
C180 C179 N178 114.7(11) . . ?
C180 C179 H17D 108.6 . . ?
C180 C179 H17E 108.6 . . ?
N181 C180 H18A 109.1 . . ?
N181 C180 H18B 109.1 . . ?
C179 C180 N181 112.4(11) . . ?
C179 C180 H18A 109.1 . . ?
C179 C180 H18B 109.1 . . ?
H18A C180 H18B 107.8 . . ?
N201 C202 H20A 109.5 . . ?
N201 C202 H20B 109.5 . . ?
N201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C129 C134 C133 118.0(10) . . ?
C129 C134 H134 121.0 . . ?
C133 C134 H134 121.0 . . ?
N165 C167 H16D 109.5 . . ?
N165 C167 H16E 109.5 . . ?
N165 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
N158 C159 H15D 109.5 . . ?
N158 C159 H15E 109.5 . . ?
N158 C159 H15F 109.5 . . ?
H15D C159 H15E 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
N135 C139 H139 125.1 . . ?
C138 C139 N135 109.9(11) . . ?
C138 C139 H139 125.1 . . ?
N170 C171 H17A 109.5 . . ?
N170 C171 H17B 109.5 . . ?
N170 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
N178 C185 H18C 109.5 . . ?
N178 C185 H18D 109.5 . . ?
N178 C185 H18E 109.5 . . ?
H18C C185 H18D 109.5 . . ?
H18C C185 H18E 109.5 . . ?
H18D C185 H18E 109.5 . . ?
N2 C45 H45A 108.3 . . ?
N2 C45 H45B 108.3 . . ?
C44 C45 N2 115.8(12) . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
N162 C163 H16G 109.5 . . ?
N162 C163 H16H 109.5 . . ?
N162 C163 C164 110.7(11) . . ?
H16G C163 H16H 108.1 . . ?
C164 C163 H16G 109.5 . . ?
C164 C163 H16H 109.5 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(10) . . ?
C36 C35 H35 119.8 . . ?
N158 C161 H16I 109.5 . . ?
N158 C161 H16J 109.5 . . ?
N158 C161 H16K 109.5 . . ?
H16I C161 H16J 109.5 . . ?
H16I C161 H16K 109.5 . . ?
H16J C161 H16K 109.5 . . ?
N178 C184 H18F 109.5 . . ?
N178 C184 H18G 109.5 . . ?
N178 C184 H18H 109.5 . . ?
H18F C184 H18G 109.5 . . ?
H18F C184 H18H 109.5 . . ?
H18G C184 H18H 109.5 . . ?
N181 C183 H18I 109.5 . . ?
N181 C183 H18J 109.5 . . ?
N181 C183 H18K 109.5 . . ?
H18I C183 H18J 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
N165 C164 H16L 110.3 . . ?
N165 C164 H16M 110.3 . . ?
C163 C164 N165 107.3(10) . . ?
C163 C164 H16L 110.3 . . ?
C163 C164 H16M 110.3 . . ?
H16L C164 H16M 108.5 . . ?
N151 C153 H15G 109.5 . . ?
N151 C153 H15H 109.5 . . ?
N151 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
N194 C195 H19A 109.5 . . ?
N194 C195 H19B 109.5 . . ?
N194 C195 H19C 109.5 . . ?
H19A C195 H19B 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
N162 C169 H16N 109.5 . . ?
N162 C169 H16O 109.5 . . ?
N162 C169 H16P 109.5 . . ?
H16N C169 H16O 109.5 . . ?
H16N C169 H16P 109.5 . . ?
H16O C169 H16P 109.5 . . ?
N181 C182 H18L 109.5 . . ?
N181 C182 H18M 109.5 . . ?
N181 C182 H18N 109.5 . . ?
H18L C182 H18M 109.5 . . ?
H18L C182 H18N 109.5 . . ?
H18M C182 H18N 109.5 . . ?
N158 C160 H16Q 109.2 . . ?
N158 C160 H16R 109.2 . . ?
H16Q C160 H16R 107.9 . . ?
C1 C160 N158 111.9(12) . . ?
C1 C160 H16Q 109.2 . . ?
C1 C160 H16R 109.2 . . ?
N194 C197 H19D 108.0 . . ?
N194 C197 H19E 108.0 . . ?
H19D C197 H19E 107.2 . . ?
C102 C197 N194 117.2(15) . . ?
C102 C197 H19D 108.0 . . ?
C102 C197 H19E 108.0 . . ?
N194 C196 H19F 109.5 . . ?
N194 C196 H19G 109.5 . . ?
N194 C196 H19H 109.5 . . ?
H19F C196 H19G 109.5 . . ?
H19F C196 H19H 109.5 . . ?
H19G C196 H19H 109.5 . . ?
N165 C166 H16S 109.5 . . ?
N165 C166 H16T 109.5 . . ?
N165 C166 H16U 109.5 . . ?
H16S C166 H16T 109.5 . . ?
H16S C166 H16U 109.5 . . ?
H16T C166 H16U 109.5 . . ?
N177 C8 H8A 109.5 . . ?
N177 C8 H8B 109.5 . . ?
N177 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N177 C2 H2A 108.7 . . ?
N177 C2 H2B 108.7 . . ?
N177 C2 C3 114.2(13) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N177 C5 H5A 109.5 . . ?
N177 C5 H5B 109.5 . . ?
N177 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N193 C14 H14A 108.0 . . ?
N193 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C7 C14 N193 117.2(13) . . ?
C7 C14 H14A 108.0 . . ?
C7 C14 H14B 108.0 . . ?
N193 C15 H15J 109.5 . . ?
N193 C15 H15K 109.5 . . ?
N193 C15 H15L 109.5 . . ?
H15J C15 H15K 109.5 . . ?
H15J C15 H15L 109.5 . . ?
H15K C15 H15L 109.5 . . ?
N191 C3 C2 113.5(14) . . ?
N191 C3 H3A 108.9 . . ?
N191 C3 H3B 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N170 C1 H1A 107.8 . . ?
N170 C1 H1B 107.8 . . ?
C160 C1 N170 118.2(14) . . ?
C160 C1 H1A 107.8 . . ?
C160 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N193 C21 H21A 109.5 . . ?
N193 C21 H21B 109.5 . . ?
N193 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N192 C31 H31A 109.5 . . ?
N192 C31 H31B 109.5 . . ?
N192 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N191 C4 H4A 109.5 . . ?
N191 C4 H4B 109.5 . . ?
N191 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N191 C6 H6A 109.5 . . ?
N191 C6 H6B 109.5 . . ?
N191 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N192 C7 C14 108.7(19) . . ?
N192 C7 H7A 109.9 . . ?
N192 C7 H7B 110.0 . . ?
C14 C7 H7A 109.9 . . ?
C14 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N176 C28 H28A 108.1 . . ?
N176 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C23 C28 N176 116.6(14) . . ?
C23 C28 H28A 108.1 . . ?
C23 C28 H28B 108.1 . . ?
N176 C66 H66A 109.5 . . ?
N176 C66 H66B 109.5 . . ?
N176 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N201 C69 H69A 109.5 . . ?
N201 C69 H69B 109.5 . . ?
N201 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N176 C40 H40A 109.5 . . ?
N176 C40 H40B 109.5 . . ?
N176 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N201 C23 H23A 105.6 . . ?
N201 C23 H23B 105.6 . . ?
C28 C23 N201 126.8(15) . . ?
C28 C23 H23A 105.6 . . ?
C28 C23 H23B 105.6 . . ?
H23A C23 H23B 106.1 . . ?
N170 C100 H10A 109.5 . . ?
N170 C100 H10B 109.5 . . ?
N170 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N192 C26 H26A 109.5 . . ?
N192 C26 H26B 109.5 . . ?
N192 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N151 C102 H10D 108.4 . . ?
N151 C102 H10E 108.4 . . ?
C197 C102 N151 115.6(14) . . ?
C197 C102 H10D 108.4 . . ?
C197 C102 H10E 108.4 . . ?
H10D C102 H10E 107.4 . . ?

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 N23 C22 N21 -177.5(6) . . . . ?
Pd1 N23 C24 C25 178.9(7) . . . . ?
Pd1 N114 C115 C116 -178.8(7) . . . . ?
Pd1 N114 C113 C112 175.9(8) . . . . ?
Pd1 N158 C160 C1 -31.4(16) . . . . ?
Pd1 N170 C1 C160 -33.6(18) . . . . ?
Pd2 N43 C44 C45 -31.9(14) . . . . ?
Pd2 N40 C41 C42 -169.6(9) . . . . ?
Pd2 N40 C39 C38 168.8(8) . . . . ?
Pd2 N105 C106 C107 164.1(8) 2_665 . . . ?
Pd2 N105 C110 C109 -165.7(8) 2_665 . . . ?
Pd2 N2 C45 C44 -33.3(17) . . . . ?
Pd3 N102 C101 N100 -177.7(6) . . . . ?
Pd3 N102 C103 C104 174.7(7) . . . . ?
Pd3 N31 C32 C33 -177.0(9) . . . . ?
Pd3 N31 C36 C35 173.9(11) . . . . ?
Pd3 N151 C102 C197 -28.4(17) . . . . ?
Pd3 N194 C197 C102 -35(2) . . . . ?
Pd4 N126 C125 C124 -171.2(8) . . . . ?
Pd4 N126 C127 C128 170.6(9) . . . . ?
Pd4 N77 C78 C79 -164.0(10) . . . . ?
Pd4 N77 C82 C81 163.7(9) . . . . ?
Pd4 N177 C2 C3 28.1(18) . . . . ?
Pd4 N191 C3 C2 24(2) . . . . ?
Pd5 N145 C146 C147 175.7(9) 2_556 . . . ?
Pd5 N145 C150 C149 -175.6(10) 2_556 . . . ?
Pd5 N1 C62 N63 -172.6(6) . . . . ?
Pd5 N1 C65 C64 171.2(9) . . . . ?
Pd5 N176 C28 C23 -10(3) . . . . ?
Pd5 N201 C23 C28 -5(3) . . . . ?
Pd6 N98 C99 N95 -173.6(6) 2_665 . . . ?
Pd6 N98 C97 C96 176.0(8) 2_665 . . . ?
Pd6 N26 C27 N28 -174.3(7) . . . . ?
Pd6 N26 C30 C29 172.7(8) . . . . ?
Pd6 N162 C163 C164 36.8(13) . . . . ?
Pd6 N165 C164 C163 41.9(13) . . . . ?
Pd7 N142 C143 C144 -178.9(10) . . . . ?
Pd7 N142 C141 N140 178.7(7) . . . . ?
Pd7 N69 C70 N66 -175.4(7) . . . . ?
Pd7 N69 C68 C67 174.9(8) . . . . ?
Pd7 N178 C179 C180 -36.4(14) . . . . ?
Pd7 N181 C180 C179 -33.5(15) . . . . ?
Pd8 N74 C75 C76 176.2(8) 2_556 . . . ?
Pd8 N74 C73 C72 -179.4(8) 2_556 . . . ?
Pd8 N135 C136 N137 -179.6(8) . . . . ?
Pd8 N135 C139 C138 178.7(10) . . . . ?
Pd8 N192 C7 C14 -37(2) . . . . ?
Pd8 N193 C14 C7 -26(2) . . . . ?
N23 C24 C25 N21 -2.7(13) . . . . ?
N43 C44 C45 N2 45.7(19) . . . . ?
N40 C41 C42 C37 6.3(19) . . . . ?
N63 C55 C56 C57 -178.1(8) . . . . ?
N63 C55 C60 C59 178.0(9) . . . . ?
N102 C103 C104 N100 4.4(12) . . . . ?
N100 C93 C92 C91 -175.2(9) . . . . ?
N28 C20 C63 C16 178.7(9) . . . . ?
N28 C20 C19 C18 -178.4(9) . . . . ?
N66 C59 C60 C55 -176.2(9) . . . . ?
N66 C59 C58 C57 178.8(9) . . . . ?
N66 C67 C68 N69 3.1(15) . . . . ?
N126 C125 C124 C123 3.5(17) . . . . ?
N126 C127 C128 C123 -1.9(18) . . . . ?
N114 C115 C116 C111 2.1(16) . . . . ?
N61 C13 C37 C38 -156.6(11) . . . . ?
N61 C13 C37 C42 21.5(16) . . . . ?
N61 C13 C12 C11 4.8(18) . . . . ?
N61 C9 C10 C11 0.2(16) . . . . ?
N145 C150 C149 C148 -4(2) . . . . ?
N98 C97 C96 N95 -2.0(14) . . . . ?
N26 C30 C29 N28 0.0(14) . . . . ?
N31 C36 C35 C34 5(2) . . . . ?
N77 C78 C79 C80 -1.0(19) . . . . ?
N1 C65 C64 N63 2.2(14) . . . . ?
N142 C143 C144 N140 3.0(16) . . . . ?
N46 C53 C80 C81 -157.8(10) . . . . ?
N46 C53 C80 C79 24.2(14) . . . . ?
N46 C53 C52 C51 1.1(16) . . . . ?
N46 C49 C71 C76 -25.9(14) . . . . ?
N46 C49 C71 C72 155.4(10) . . . . ?
N46 C49 C50 C51 7.1(17) . . . . ?
N117 C122 C121 C120 -4.0(18) . . . . ?
N117 C122 C148 C147 -166.2(11) . . . . ?
N117 C122 C148 C149 24.3(16) . . . . ?
N117 C118 C123 C124 155.1(10) . . . . ?
N117 C118 C123 C128 -23.9(16) . . . . ?
N117 C118 C119 C120 -1.4(18) . . . . ?
N158 C160 C1 N170 46(2) . . . . ?
C22 N23 C24 C25 1.9(12) . . . . ?
C22 N21 C16 C63 -136.8(10) . . . . ?
C22 N21 C16 C17 40.4(15) . . . . ?
C22 N21 C25 C24 2.4(12) . . . . ?
N74 C75 C76 C71 1.0(17) . . . . ?
N74 C73 C72 C71 5.3(16) . . . . ?
C101 N102 C103 C104 -2.6(11) . . . . ?
C101 N100 C93 C94 -126.0(10) . . . . ?
C101 N100 C93 C92 53.0(14) . . . . ?
C101 N100 C104 C103 -4.5(11) . . . . ?
N162 C163 C164 N165 -53.1(15) . . . . ?
N140 C131 C130 C129 176.8(11) . . . . ?
C90 C91 C85 C86 167.4(10) . . . . ?
C90 C91 C85 C84 -13.8(14) . . . . ?
C90 C91 C92 C93 -0.8(15) . . . . ?
C91 C90 C89 N95 178.2(8) . . . . ?
C91 C90 C89 C94 5.1(14) . . . . ?
C111 C112 C113 N114 3.7(16) . . . . ?
C62 N63 C55 C56 49.3(13) . . . . ?
C62 N63 C55 C60 -132.7(10) . . . . ?
C62 N63 C64 C65 -2.5(13) . . . . ?
C62 N1 C65 C64 -1.1(13) . . . . ?
C34 C9 C10 C11 -174.8(10) . . . . ?
C34 C33 C32 N31 1.4(18) . . . . ?
C55 N63 C62 N1 173.4(8) . . . . ?
C55 N63 C64 C65 -173.9(10) . . . . ?
C55 C56 C57 C58 -1.5(13) . . . . ?
C55 C56 C57 C51 -177.4(8) . . . . ?
N176 C28 C23 N201 11(4) . . . . ?
C125 N126 C127 C128 1.2(16) . . . . ?
C125 C124 C123 C118 177.2(10) . . . . ?
C125 C124 C123 C128 -3.8(16) . . . . ?
C87 N88 C83 C84 1.8(15) . . . . ?
C87 N88 C83 C108 -178.7(9) . . . . ?
C87 C111 C112 C113 -178.8(9) . . . . ?
C87 C111 C116 C115 175.8(10) . . . . ?
C87 C86 C85 C91 176.7(10) . . . . ?
C87 C86 C85 C84 -2.2(14) . . . . ?
C13 N61 C9 C34 176.7(10) . . . . ?
C13 N61 C9 C10 1.4(16) . . . . ?
C13 C37 C38 C39 -178.0(11) . . . . ?
C13 C37 C42 C41 177.1(11) . . . . ?
C13 C12 C11 C10 -3.0(16) . . . . ?
C13 C12 C11 C18 -177.7(10) . . . . ?
N137 C129 C134 C133 177.3(11) . . . . ?
N137 C138 C139 N135 0.8(16) . . . . ?
C107 C108 C83 N88 -153.8(10) . . . . ?
C107 C108 C83 C84 25.7(16) . . . . ?
C59 N66 C70 N69 173.1(10) . . . . ?
C59 N66 C67 C68 -175.6(11) . . . . ?
C109 C108 C83 N88 31.0(15) . . . . ?
C109 C108 C83 C84 -149.5(11) . . . . ?
C53 N46 C49 C71 -178.6(9) . . . . ?
C53 N46 C49 C50 -3.9(15) . . . . ?
C53 C80 C81 C82 -176.9(9) . . . . ?
C53 C80 C79 C78 177.2(10) . . . . ?
C53 C52 C51 C57 -179.1(9) . . . . ?
C53 C52 C51 C50 2.0(15) . . . . ?
C147 C148 C149 C150 6.0(18) . . . . ?
C94 C93 C92 C91 3.8(16) . . . . ?
C75 N74 C73 C72 -4.3(15) . . . . ?
C75 C76 C71 C49 -178.7(9) . . . . ?
C75 C76 C71 C72 0.0(15) . . . . ?
C93 N100 C101 N102 173.0(8) . . . . ?
C93 N100 C104 C103 -174.4(9) . . . . ?
C93 C94 C89 N95 -175.0(9) . . . . ?
C93 C94 C89 C90 -2.2(14) . . . . ?
C9 N61 C13 C37 179.4(10) . . . . ?
C9 N61 C13 C12 -3.8(17) . . . . ?
C9 C34 C33 C32 173.2(10) . . . . ?
C9 C34 C35 C36 -176.5(12) . . . . ?
C9 C10 C11 C12 0.6(16) . . . . ?
C9 C10 C11 C18 175.4(10) . . . . ?
C108 C107 C106 N105 0.1(16) . . . . ?
C108 C109 C110 N105 3.1(17) . . . . ?
C37 C13 C12 C11 -178.6(11) . . . . ?
C37 C38 C39 N40 -4.6(17) . . . . ?
C70 N66 C59 C60 -148.2(10) . . . . ?
C70 N66 C59 C58 34.1(15) . . . . ?
C70 N66 C67 C68 -1.2(13) . . . . ?
C70 N69 C68 C67 -3.6(14) . . . . ?
C56 C55 C60 C59 -3.9(15) . . . . ?
C56 C57 C58 C59 -0.9(14) . . . . ?
C56 C57 C51 C52 166.9(9) . . . . ?
C56 C57 C51 C50 -14.3(14) . . . . ?
C83 N88 C87 C111 179.4(9) . . . . ?
C83 N88 C87 C86 -2.3(15) . . . . ?
C83 C84 C85 C91 -177.3(9) . . . . ?
C83 C84 C85 C86 1.7(14) . . . . ?
C20 N28 C27 N26 179.8(9) . . . . ?
C20 N28 C29 C30 -179.1(10) . . . . ?
C20 C63 C16 N21 175.8(10) . . . . ?
C20 C63 C16 C17 -1.4(16) . . . . ?
C20 C19 C18 C17 0.7(16) . . . . ?
C20 C19 C18 C11 176.5(10) . . . . ?
C63 C20 C19 C18 0.7(16) . . . . ?
C57 C51 C50 C49 175.2(10) . . . . ?
C12 C13 C37 C38 26.6(18) . . . . ?
C12 C13 C37 C42 -155.3(12) . . . . ?
C12 C11 C18 C17 159.0(10) . . . . ?
C12 C11 C18 C19 -16.8(16) . . . . ?
C99 N98 C97 C96 -0.4(13) . . . . ?
C99 N95 C89 C90 25.3(14) . . . . ?
C99 N95 C89 C94 -161.4(10) . . . . ?
C99 N95 C96 C97 3.7(12) . . . . ?
C33 C34 C9 N61 177.1(10) . . . . ?
C33 C34 C9 C10 -7.6(17) . . . . ?
C33 C34 C35 C36 -1.1(18) . . . . ?
C60 C55 C56 C57 3.9(14) . . . . ?
C60 C59 C58 C57 1.0(15) . . . . ?
C89 N95 C99 N98 177.6(9) . . . . ?
C89 N95 C96 C97 -178.0(9) . . . . ?
C89 C90 C91 C85 176.6(8) . . . . ?
C89 C90 C91 C92 -3.4(14) . . . . ?
C89 C94 C93 N100 176.8(9) . . . . ?
C89 C94 C93 C92 -2.2(15) . . . . ?
N177 C2 C3 N191 -36(2) . . . . ?
N178 C179 C180 N181 49.4(18) . . . . ?
C49 N46 C53 C80 -176.4(9) . . . . ?
C49 N46 C53 C52 -0.1(16) . . . . ?
C49 C71 C72 C73 175.7(10) . . . . ?
C80 C53 C52 C51 177.3(9) . . . . ?
C80 C81 C82 N77 0.5(17) . . . . ?
C103 N102 C101 N100 -0.3(10) . . . . ?
C16 N21 C22 N23 178.7(9) . . . . ?
C16 N21 C25 C24 -177.6(10) . . . . ?
C16 C17 C18 C11 -178.1(10) . . . . ?
C16 C17 C18 C19 -2.5(16) . . . . ?
C146 N145 C150 C149 1.2(17) . . . . ?
C146 C147 C148 C122 -175.3(11) . . . . ?
C146 C147 C148 C149 -6.1(18) . . . . ?
C85 C91 C92 C93 179.2(9) . . . . ?
C85 C86 C87 N88 2.7(17) . . . . ?
C85 C86 C87 C111 -179.2(9) . . . . ?
C85 C84 C83 N88 -1.6(16) . . . . ?
C85 C84 C83 C108 178.9(10) . . . . ?
C10 C11 C18 C17 -15.5(16) . . . . ?
C10 C11 C18 C19 168.7(10) . . . . ?
C106 N105 C110 C109 -2.4(15) . . . . ?
C106 C107 C108 C109 0.4(15) . . . . ?
C106 C107 C108 C83 -175.2(10) . . . . ?
C76 C71 C72 C73 -3.0(15) . . . . ?
C19 C20 C63 C16 -0.3(16) . . . . ?
C110 N105 C106 C107 0.9(15) . . . . ?
C110 C109 C108 C107 -2.0(16) . . . . ?
C110 C109 C108 C83 173.6(10) . . . . ?
C92 C91 C85 C86 -12.6(15) . . . . ?
C92 C91 C85 C84 166.3(9) . . . . ?
C143 N142 C141 N140 3.1(13) . . . . ?
C81 C80 C79 C78 -0.9(17) . . . . ?
C73 N74 C75 C76 1.0(16) . . . . ?
C120 C133 C134 C129 176.9(12) . . . . ?
C132 C131 C130 C129 0.6(18) . . . . ?
C132 C133 C134 C129 3.2(18) . . . . ?
C27 N28 C20 C63 -151.4(11) . . . . ?
C27 N28 C20 C19 27.7(16) . . . . ?
C27 N28 C29 C30 -0.9(13) . . . . ?
C27 N26 C30 C29 0.9(13) . . . . ?
C122 N117 C118 C123 174.8(10) . . . . ?
C122 N117 C118 C119 -1.7(17) . . . . ?
C122 C148 C149 C150 176.0(11) . . . . ?
C112 C111 C87 N88 -17.7(14) . . . . ?
C112 C111 C87 C86 164.0(10) . . . . ?
C112 C111 C116 C115 -0.2(16) . . . . ?
N193 C14 C7 N192 43(3) . . . . ?
C38 C37 C42 C41 -4.6(18) . . . . ?
C104 N100 C101 N102 2.9(11) . . . . ?
C104 N100 C93 C94 42.1(15) . . . . ?
C104 N100 C93 C92 -138.9(11) . . . . ?
C115 N114 C113 C112 -1.8(15) . . . . ?
C141 N142 C143 C144 -3.8(15) . . . . ?
C141 N140 C131 C132 -31.0(16) . . . . ?
C141 N140 C131 C130 152.8(12) . . . . ?
C141 N140 C144 C143 -1.0(15) . . . . ?
C41 N40 C39 C38 5.8(15) . . . . ?
C97 N98 C99 N95 3.0(11) . . . . ?
C52 C53 C80 C81 25.7(16) . . . . ?
C52 C53 C80 C79 -152.3(10) . . . . ?
C52 C51 C50 C49 -5.9(16) . . . . ?
C121 C120 C119 C118 1.6(17) . . . . ?
C121 C120 C133 C132 -174.2(11) . . . . ?
C121 C120 C133 C134 12.6(19) . . . . ?
C121 C122 C148 C147 8.7(17) . . . . ?
C121 C122 C148 C149 -160.8(11) . . . . ?
C24 N23 C22 N21 -0.3(10) . . . . ?
C58 C59 C60 C55 1.5(15) . . . . ?
C58 C57 C51 C52 -8.7(15) . . . . ?
C58 C57 C51 C50 170.1(10) . . . . ?
C71 C49 C50 C51 -178.7(10) . . . . ?
N194 C197 C102 N151 45(2) . . . . ?
C51 C57 C58 C59 174.8(9) . . . . ?
C131 N140 C141 N142 -172.8(10) . . . . ?
C131 N140 C144 C143 170.5(11) . . . . ?
C131 C132 C133 C120 -177.5(11) . . . . ?
C131 C132 C133 C134 -4.0(17) . . . . ?
C131 C130 C129 N137 -179.3(11) . . . . ?
C131 C130 C129 C134 -1(2) . . . . ?
C127 N126 C125 C124 -2.1(15) . . . . ?
C50 C49 C71 C76 159.7(11) . . . . ?
C50 C49 C71 C72 -19.0(17) . . . . ?
C78 N77 C82 C81 -2.2(17) . . . . ?
C113 N114 C115 C116 -1.1(14) . . . . ?
C67 N66 C59 C60 24.9(17) . . . . ?
C67 N66 C59 C58 -152.9(11) . . . . ?
C67 N66 C70 N69 -1.1(12) . . . . ?
C124 C123 C128 C127 3.1(17) . . . . ?
C148 C147 C146 N145 3.6(18) . . . . ?
C148 C122 C121 C120 -178.6(10) . . . . ?
C82 N77 C78 C79 2.5(19) . . . . ?
C32 N31 C36 C35 -5.4(19) . . . . ?
C116 C111 C87 N88 166.4(10) . . . . ?
C116 C111 C87 C86 -11.8(16) . . . . ?
C116 C111 C112 C113 -2.6(15) . . . . ?
C39 N40 C41 C42 -6.8(16) . . . . ?
C65 N1 C62 N63 -0.5(11) . . . . ?
C118 N117 C122 C121 4.3(17) . . . . ?
C118 N117 C122 C148 179.2(10) . . . . ?
C118 C123 C128 C127 -177.9(11) . . . . ?
C64 N63 C62 N1 1.9(12) . . . . ?
C64 N63 C55 C56 -140.7(11) . . . . ?
C64 N63 C55 C60 37.4(15) . . . . ?
C30 N26 C27 N28 -1.6(12) . . . . ?
C123 C118 C119 C120 -177.4(11) . . . . ?
C29 N28 C20 C63 26.4(16) . . . . ?
C29 N28 C20 C19 -154.5(11) . . . . ?
C29 N28 C27 N26 1.6(12) . . . . ?
C25 N21 C22 N23 -1.3(11) . . . . ?
C25 N21 C16 C63 43.2(16) . . . . ?
C25 N21 C16 C17 -139.7(11) . . . . ?
C130 C129 C134 C133 -1(2) . . . . ?
C119 C120 C121 C122 0.9(16) . . . . ?
C119 C120 C133 C132 11(2) . . . . ?
C119 C120 C133 C134 -162.1(11) . . . . ?
C119 C118 C123 C124 -28.6(17) . . . . ?
C119 C118 C123 C128 152.5(12) . . . . ?
C136 N135 C139 C138 0.6(15) . . . . ?
C136 N137 C129 C130 124.2(13) . . . . ?
C136 N137 C129 C134 -54.0(18) . . . . ?
C136 N137 C138 C139 -1.9(16) . . . . ?
C129 N137 C136 N135 -169.4(10) . . . . ?
C129 N137 C138 C139 170.2(12) . . . . ?
C47 N43 C44 C45 -157.2(13) . . . . ?
C18 C17 C16 N21 -174.3(10) . . . . ?
C18 C17 C16 C63 2.8(16) . . . . ?
C144 N140 C141 N142 -1.4(13) . . . . ?
C144 N140 C131 C132 159.3(12) . . . . ?
C144 N140 C131 C130 -16.9(19) . . . . ?
C68 N69 C70 N66 3.0(13) . . . . ?
C48 N43 C44 C45 86.6(14) . . . . ?
C42 C37 C38 C39 3.8(17) . . . . ?
C133 C120 C121 C122 -174.4(11) . . . . ?
C133 C120 C119 C118 176.8(12) . . . . ?
C133 C132 C131 N140 -174.2(11) . . . . ?
C133 C132 C131 C130 2.2(18) . . . . ?
C168 N162 C163 C164 -82.4(13) . . . . ?
C96 N95 C99 N98 -4.3(12) . . . . ?
C96 N95 C89 C90 -152.5(10) . . . . ?
C96 N95 C89 C94 20.8(14) . . . . ?
C138 N137 C136 N135 2.4(14) . . . . ?
C138 N137 C129 C130 -46.3(19) . . . . ?
C138 N137 C129 C134 135.6(14) . . . . ?
C150 N145 C146 C147 -1.1(16) . . . . ?
C36 N31 C32 C33 2.3(18) . . . . ?
C79 C80 C81 C82 1.1(15) . . . . ?
C152 N151 C102 C197 88.1(17) . . . . ?
C202 N201 C23 C28 114(3) . . . . ?
C167 N165 C164 C163 -76.5(14) . . . . ?
C159 N158 C160 C1 -148.3(15) . . . . ?
C139 N135 C136 N137 -1.8(13) . . . . ?
C171 N170 C1 C160 -157.0(15) . . . . ?
C185 N178 C179 C180 76.3(15) . . . . ?
C35 C34 C9 N61 -8.0(15) . . . . ?
C35 C34 C9 C10 167.3(11) . . . . ?
C35 C34 C33 C32 -1.9(16) . . . . ?
C161 N158 C160 C1 86.8(16) . . . . ?
C184 N178 C179 C180 -160.8(13) . . . . ?
C183 N181 C180 C179 79.1(14) . . . . ?
C153 N151 C102 C197 -153.1(16) . . . . ?
C195 N194 C197 C102 80(2) . . . . ?
C169 N162 C163 C164 164.6(11) . . . . ?
C182 N181 C180 C179 -158.9(13) . . . . ?
C196 N194 C197 C102 -155.9(17) . . . . ?
C166 N165 C164 C163 164.0(12) . . . . ?
C8 N177 C2 C3 -90.2(17) . . . . ?
C5 N177 C2 C3 150.3(16) . . . . ?
C15 N193 C14 C7 -146.5(19) . . . . ?
C54 N2 C45 C44 -159.6(16) . . . . ?
C43 N2 C45 C44 75.0(16) . . . . ?
C21 N193 C14 C7 95(2) . . . . ?
C31 N192 C7 C14 93(2) . . . . ?
C4 N191 C3 C2 150.8(19) . . . . ?
C6 N191 C3 C2 -88.3(19) . . . . ?
C66 N176 C28 C23 -126(2) . . . . ?
C69 N201 C23 C28 -124(3) . . . . ?
C40 N176 C28 C23 106(3) . . . . ?
C100 N170 C1 C160 85.4(18) . . . . ?
C26 N192 C7 C14 -157(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1905 electrons were 
found per unit cell. 
This was included in the formula as
16NO3 anions and 32 H2O solvent molecules per Asymmetric Unit.
;
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 -0.052 -0.184 -0.293 7981.2 1905.2 '32 NO3H2OH2O'

_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 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.879
