# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_MP1
_database_code_depnum_ccdc_archive 'CCDC 2179640'
loop_
_audit_author_name
_audit_author_address
'Prodip Howlader'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H80 N20 Pd4, 8(N O3), 2(C3 H6 O), O'
_chemical_formula_sum            'C86 H92 N28 O27 Pd4'
_chemical_formula_weight         2375.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 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 0.0039 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0075 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.2066 0.9818 '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                   16.423(3)
_cell_length_b                   18.511(4)
_cell_length_c                   22.079(4)
_cell_angle_alpha                83.12(3)
_cell_angle_beta                 71.77(3)
_cell_angle_gamma                65.34(3)
_cell_volume                     5793(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            229558
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.991
_diffrn_reflns_theta_min         0.956
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Elettra Synchrotron, Trieste (Italy)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32682
_reflns_number_total             37584
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.572
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         37584
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.042
_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)+(0.0808P)²+16.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 N13(H13A,H13B), N14(H14A,H14B), N15(H15A,H15B), N16(H16A,H16B), N17(H17A,
 H17B), N18(H18A,H18B), N19(H19A,H19B), N20(H20A,H20B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B)
3.b Me refined with riding coordinates:
 C101(H10A,H10B,H10C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C106(H10J,
 H10K,H10L)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C42(H42), C44(H44), C47(H47), C49(H49), C50(H50), C51(H51), C53(H53),
 C55(H55), C58(H58), C60(H60), C63(H63), C65(H65), C66(H66), C67(H67), C69(H69),
  C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.08601(2) 0.81266(2) 0.43469(2) 0.01727(5) Uani 1 1 d . . . . .
Pd2 Pd 0.12548(2) 0.79227(2) 0.63972(2) 0.01675(5) Uani 1 1 d . . . . .
Pd3 Pd 0.36640(2) 0.28277(2) -0.01449(2) 0.01664(5) Uani 1 1 d . . . . .
Pd4 Pd 0.77567(2) 0.03798(2) 0.00185(2) 0.01785(5) Uani 1 1 d . . . . .
N1 N -0.04393(18) 0.69356(15) 0.42763(13) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.02365(18) 0.80566(15) 0.35724(12) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.18602(19) 0.67174(15) 0.64033(12) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.24408(17) 0.79197(15) 0.57347(12) 0.0194(4) Uani 1 1 d . . . . .
N5 N 0.29779(18) 0.27354(15) 0.07820(12) 0.0197(4) Uani 1 1 d . . . . .
N6 N 0.37679(18) 0.37928(14) 0.01195(12) 0.0194(4) Uani 1 1 d . . . . .
N7 N 0.72842(19) 0.00420(15) 0.09260(12) 0.0217(5) Uani 1 1 d . . . . .
N8 N 0.80655(19) 0.11928(15) 0.03377(13) 0.0232(5) Uani 1 1 d . . . . .
N9 N 0.14407(19) 0.54663(15) 0.52081(13) 0.0211(4) Uani 1 1 d . . . . .
N10 N 0.45640(18) 0.13796(15) 0.19339(11) 0.0203(4) Uani 1 1 d . . . . .
N11 N 0.27538(18) 0.75958(15) 0.38744(12) 0.0200(4) Uani 1 1 d . . . . .
N12 N 0.60885(18) 0.34983(14) 0.06203(13) 0.0209(4) Uani 1 1 d . . . . .
N13 N -0.19552(18) 0.82402(16) 0.51349(13) 0.0223(5) Uani 1 1 d . . . . .
H13A H -0.2418 0.8187 0.5025 0.027 Uiso 1 1 calc R U . . .
H13B H -0.1767 0.7853 0.5418 0.027 Uiso 1 1 calc R U . . .
N14 N -0.13354(18) 0.93205(15) 0.44481(13) 0.0213(5) Uani 1 1 d . . . . .
H14A H -0.0944 0.9436 0.4596 0.026 Uiso 1 1 calc R U . . .
H14B H -0.1347 0.9557 0.4063 0.026 Uiso 1 1 calc R U . . .
N15 N 0.00542(19) 0.79659(16) 0.70504(12) 0.0234(5) Uani 1 1 d . . . . .
H15A H -0.0137 0.7620 0.6935 0.028 Uiso 1 1 calc R U . . .
H15B H 0.0157 0.7818 0.7437 0.028 Uiso 1 1 calc R U . . .
N16 N 0.05860(19) 0.91245(15) 0.64399(13) 0.0219(5) Uani 1 1 d . . . . .
H16A H 0.0986 0.9343 0.6449 0.026 Uiso 1 1 calc R U . . .
H16B H 0.0384 0.9305 0.6089 0.026 Uiso 1 1 calc R U . . .
N17 N 0.3573(2) 0.18751(15) -0.04410(13) 0.0225(5) Uani 1 1 d . . . . .
H17A H 0.3978 0.1418 -0.0313 0.027 Uiso 1 1 calc R U . . .
H17B H 0.2982 0.1897 -0.0266 0.027 Uiso 1 1 calc R U . . .
N18 N 0.4372(2) 0.28699(15) -0.10762(12) 0.0226(5) Uani 1 1 d . . . . .
H18A H 0.4008 0.3289 -0.1267 0.027 Uiso 1 1 calc R U . . .
H18B H 0.4900 0.2938 -0.1105 0.027 Uiso 1 1 calc R U . . .
N19 N 0.7461(2) -0.03904(16) -0.03638(13) 0.0236(5) Uani 1 1 d . . . . .
H19A H 0.7692 -0.0881 -0.0194 0.028 Uiso 1 1 calc R U . . .
H19B H 0.6830 -0.0224 -0.0272 0.028 Uiso 1 1 calc R U . . .
N20 N 0.8187(2) 0.06879(16) -0.09022(13) 0.0257(5) Uani 1 1 d . . . . .
H20A H 0.7948 0.1227 -0.0937 0.031 Uiso 1 1 calc R U . . .
H20B H 0.8823 0.0502 -0.1038 0.031 Uiso 1 1 calc R U . . .
C1 C -0.0771(2) 0.66378(19) 0.39240(15) 0.0234(5) Uani 1 1 d . . . . .
H1 H -0.1240 0.6991 0.3739 0.028 Uiso 1 1 calc R U . . .
C2 C -0.0438(2) 0.5826(2) 0.38283(17) 0.0275(6) Uani 1 1 d . . . . .
H2 H -0.0679 0.5624 0.3580 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0249(2) 0.53104(18) 0.40962(16) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.0483 0.4753 0.4032 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0595(2) 0.56155(17) 0.44615(15) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.0221(2) 0.64405(17) 0.45398(14) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.0444 0.6658 0.4789 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0145(2) 0.8252(2) 0.29832(16) 0.0297(6) Uani 1 1 d . . . . .
H6 H -0.0456 0.8428 0.2921 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0907(3) 0.8201(3) 0.24659(17) 0.0372(8) Uani 1 1 d . . . . .
H7 H 0.0826 0.8347 0.2055 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1786(2) 0.7936(2) 0.25475(16) 0.0316(7) Uani 1 1 d . . . . .
H8 H 0.2312 0.7905 0.2196 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1888(2) 0.77167(18) 0.31523(14) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.1085(2) 0.77977(17) 0.36555(14) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.1145 0.7663 0.4073 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1785(2) 0.62871(17) 0.59926(13) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.1428 0.6556 0.5706 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2212(2) 0.54563(18) 0.59710(15) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.2730(3) 0.5075(2) 0.63939(18) 0.0333(8) Uani 1 1 d . . . . .
H13 H 0.3021 0.4511 0.6399 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2816(3) 0.5526(2) 0.68073(18) 0.0344(8) Uani 1 1 d . . . . .
H14 H 0.3181 0.5274 0.7092 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2369(3) 0.6349(2) 0.68053(16) 0.0271(6) Uani 1 1 d . . . . .
H15 H 0.2424 0.6656 0.7094 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2637(2) 0.76702(17) 0.51407(13) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.2208 0.7516 0.5042 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3444(2) 0.76272(18) 0.46622(14) 0.0198(5) Uani 1 1 d . . . . .
C18 C 0.4063(2) 0.7859(2) 0.48084(16) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.4625 0.7832 0.4495 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3844(3) 0.8134(2) 0.54272(17) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.4251 0.8306 0.5536 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3033(2) 0.8153(2) 0.58785(15) 0.0259(6) Uani 1 1 d . . . . .
H20 H 0.2890 0.8334 0.6299 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2036(2) 0.3034(2) 0.10081(15) 0.0247(6) Uani 1 1 d . . . . .
H21 H 0.1672 0.3275 0.0722 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1590(2) 0.2996(2) 0.16475(16) 0.0307(7) Uani 1 1 d . . . . .
H22 H 0.0925 0.3213 0.1800 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2123(2) 0.2637(2) 0.20675(16) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.1826 0.2602 0.2508 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3094(2) 0.23324(18) 0.18337(13) 0.0201(5) Uani 1 1 d . . . . .
C25 C 0.3496(2) 0.23879(17) 0.11836(13) 0.0188(5) Uani 1 1 d . . . . .
H25 H 0.4160 0.2173 0.1018 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3063(2) 0.45136(18) 0.01474(15) 0.0226(5) Uani 1 1 d . . . . .
H26 H 0.2553 0.4571 0.0001 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3061(2) 0.51737(19) 0.03838(17) 0.0262(6) Uani 1 1 d . . . . .
H27 H 0.2555 0.5677 0.0402 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3811(2) 0.50911(18) 0.05938(16) 0.0240(6) Uani 1 1 d . . . . .
H28 H 0.3822 0.5538 0.0757 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4546(2) 0.43438(16) 0.05615(14) 0.0191(5) Uani 1 1 d . . . . .
C30 C 0.4493(2) 0.37076(17) 0.03203(14) 0.0197(5) Uani 1 1 d . . . . .
H30 H 0.4988 0.3196 0.0297 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6459(2) 0.05475(18) 0.12923(14) 0.0221(5) Uani 1 1 d . . . . .
H31 H 0.6134 0.1040 0.1119 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6066(2) 0.03743(18) 0.19163(14) 0.0224(5) Uani 1 1 d . . . . .
C33 C 0.6538(2) -0.03552(19) 0.21641(15) 0.0259(6) Uani 1 1 d . . . . .
H33 H 0.6281 -0.0497 0.2586 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7394(3) -0.08731(19) 0.17811(16) 0.0279(6) Uani 1 1 d . . . . .
H34 H 0.7732 -0.1371 0.1941 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7748(2) -0.06594(19) 0.11683(15) 0.0254(6) Uani 1 1 d . . . . .
H35 H 0.8334 -0.1015 0.0910 0.030 Uiso 1 1 calc R U . . .
C36 C 0.7430(2) 0.19453(17) 0.04505(14) 0.0198(5) Uani 1 1 d . . . . .
H36 H 0.6832 0.2080 0.0396 0.024 Uiso 1 1 calc R U . . .
C37 C 0.7612(2) 0.25352(18) 0.06443(17) 0.0246(6) Uani 1 1 d . . . . .
C38 C 0.8499(3) 0.2336(3) 0.0695(3) 0.0552(15) Uani 1 1 d . . . . .
H38 H 0.8661 0.2730 0.0804 0.066 Uiso 1 1 calc R U . . .
C39 C 0.9151(3) 0.1554(3) 0.0585(4) 0.069(2) Uani 1 1 d . . . . .
H39 H 0.9758 0.1407 0.0627 0.083 Uiso 1 1 calc R U . . .
C40 C 0.8913(3) 0.0991(2) 0.0415(3) 0.0436(10) Uani 1 1 d . . . . .
H40 H 0.9355 0.0454 0.0352 0.052 Uiso 1 1 calc R U . . .
C41 C 0.1328(2) 0.51113(17) 0.47657(14) 0.0210(5) Uani 1 1 d . . . . .
C42 C 0.1863(2) 0.43083(17) 0.45966(15) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.1759 0.4073 0.4285 0.025 Uiso 1 1 calc R U . . .
C43 C 0.2549(2) 0.38604(17) 0.48923(13) 0.0197(5) Uani 1 1 d . . . . .
C44 C 0.2656(2) 0.42224(17) 0.53592(14) 0.0204(5) Uani 1 1 d . . . . .
H44 H 0.3103 0.3927 0.5580 0.024 Uiso 1 1 calc R U . . .
C45 C 0.2100(2) 0.50218(17) 0.54997(14) 0.0205(5) Uani 1 1 d . . . . .
C46 C 0.3135(2) 0.30091(16) 0.47108(13) 0.0180(5) Uani 1 1 d . . . . .
C47 C 0.3355(2) 0.27612(16) 0.40849(13) 0.0180(5) Uani 1 1 d . . . . .
H47 H 0.3130 0.3141 0.3782 0.022 Uiso 1 1 calc R U . . .
C48 C 0.38975(19) 0.19682(16) 0.38936(12) 0.0169(4) Uani 1 1 d . . . . .
C49 C 0.4246(2) 0.14148(16) 0.43411(13) 0.0178(5) Uani 1 1 d . . . . .
H49 H 0.4629 0.0875 0.4218 0.021 Uiso 1 1 calc R U . . .
C50 C 0.4032(2) 0.16576(17) 0.49642(13) 0.0187(5) Uani 1 1 d . . . . .
H50 H 0.4265 0.1280 0.5265 0.022 Uiso 1 1 calc R U . . .
C51 C 0.3480(2) 0.24476(17) 0.51516(13) 0.0189(5) Uani 1 1 d . . . . .
H51 H 0.3337 0.2606 0.5579 0.023 Uiso 1 1 calc R U . . .
C52 C 0.3725(2) 0.19309(17) 0.22377(13) 0.0194(5) Uani 1 1 d . . . . .
C53 C 0.3468(2) 0.21248(17) 0.28796(13) 0.0191(5) Uani 1 1 d . . . . .
H53 H 0.2870 0.2521 0.3078 0.023 Uiso 1 1 calc R U . . .
C54 C 0.4103(2) 0.17281(17) 0.32271(13) 0.0184(5) Uani 1 1 d . . . . .
C55 C 0.4950(2) 0.11221(17) 0.29257(13) 0.0205(5) Uani 1 1 d . . . . .
H55 H 0.5381 0.0815 0.3155 0.025 Uiso 1 1 calc R U . . .
C56 C 0.5153(2) 0.09748(17) 0.22768(14) 0.0208(5) Uani 1 1 d . . . . .
C57 C 0.2797(2) 0.74267(18) 0.32880(14) 0.0202(5) Uani 1 1 d . . . . .
C58 C 0.3640(2) 0.70027(17) 0.28349(13) 0.0194(5) Uani 1 1 d . . . . .
H58 H 0.3644 0.6888 0.2426 0.023 Uiso 1 1 calc R U . . .
C59 C 0.4475(2) 0.67506(16) 0.29911(13) 0.0179(5) Uani 1 1 d . . . . .
C60 C 0.4435(2) 0.69659(17) 0.35865(14) 0.0202(5) Uani 1 1 d . . . . .
H60 H 0.4994 0.6831 0.3699 0.024 Uiso 1 1 calc R U . . .
C61 C 0.3566(2) 0.73816(17) 0.40133(13) 0.0191(5) Uani 1 1 d . . . . .
C62 C 0.53673(19) 0.62481(16) 0.25317(13) 0.0171(4) Uani 1 1 d . . . . .
C63 C 0.5371(2) 0.56773(16) 0.21678(13) 0.0183(5) Uani 1 1 d . . . . .
H63 H 0.4809 0.5609 0.2230 0.022 Uiso 1 1 calc R U . . .
C64 C 0.61875(19) 0.52061(16) 0.17139(13) 0.0173(5) Uani 1 1 d . . . . .
C65 C 0.7016(2) 0.53052(17) 0.16270(14) 0.0203(5) Uani 1 1 d . . . . .
H65 H 0.7578 0.4985 0.1324 0.024 Uiso 1 1 calc R U . . .
C66 C 0.7009(2) 0.58787(18) 0.19887(14) 0.0209(5) Uani 1 1 d . . . . .
H66 H 0.7568 0.5953 0.1925 0.025 Uiso 1 1 calc R U . . .
C67 C 0.6197(2) 0.63398(16) 0.24395(14) 0.0189(5) Uani 1 1 d . . . . .
H67 H 0.6207 0.6721 0.2687 0.023 Uiso 1 1 calc R U . . .
C68 C 0.5367(2) 0.42022(17) 0.07858(15) 0.0203(5) Uani 1 1 d . . . . .
C69 C 0.5371(2) 0.47734(17) 0.11408(15) 0.0202(5) Uani 1 1 d . . . . .
H69 H 0.4845 0.5267 0.1248 0.024 Uiso 1 1 calc R U . . .
C70 C 0.6158(2) 0.46081(17) 0.13359(13) 0.0188(5) Uani 1 1 d . . . . .
C71 C 0.6916(2) 0.38866(17) 0.11593(14) 0.0206(5) Uani 1 1 d . . . . .
H71 H 0.7469 0.3763 0.1276 0.025 Uiso 1 1 calc R U . . .
C72 C 0.6852(2) 0.33429(17) 0.08055(15) 0.0208(5) Uani 1 1 d . . . . .
C81 C -0.2312(2) 0.90346(19) 0.54307(15) 0.0247(6) Uani 1 1 d . . . . .
H81A H -0.1913 0.9028 0.5689 0.030 Uiso 1 1 calc R U . . .
H81B H -0.2960 0.9179 0.5714 0.030 Uiso 1 1 calc R U . . .
C82 C -0.2294(2) 0.96314(18) 0.49036(16) 0.0243(5) Uani 1 1 d . . . . .
H82A H -0.2763 0.9699 0.4685 0.029 Uiso 1 1 calc R U . . .
H82B H -0.2441 1.0154 0.5080 0.029 Uiso 1 1 calc R U . . .
C83 C -0.0692(2) 0.8790(2) 0.70968(17) 0.0288(6) Uani 1 1 d . . . . .
H83A H -0.1177 0.8874 0.7514 0.035 Uiso 1 1 calc R U . . .
H83B H -0.0994 0.8875 0.6756 0.035 Uiso 1 1 calc R U . . .
C84 C -0.0227(2) 0.9361(2) 0.70258(17) 0.0284(6) Uani 1 1 d . . . . .
H84A H -0.0675 0.9912 0.6988 0.034 Uiso 1 1 calc R U . . .
H84B H -0.0013 0.9335 0.7403 0.034 Uiso 1 1 calc R U . . .
C85 C 0.3806(3) 0.1880(2) -0.11464(15) 0.0264(6) Uani 1 1 d . . . . .
H85A H 0.3262 0.2264 -0.1282 0.032 Uiso 1 1 calc R U . . .
H85B H 0.3975 0.1346 -0.1310 0.032 Uiso 1 1 calc R U . . .
C86 C 0.4625(3) 0.21191(19) -0.14036(15) 0.0265(6) Uani 1 1 d . . . . .
H86A H 0.5194 0.1699 -0.1319 0.032 Uiso 1 1 calc R U . . .
H86B H 0.4752 0.2199 -0.1870 0.032 Uiso 1 1 calc R U . . .
C87 C 0.7889(4) -0.0432(3) -0.1061(2) 0.0505(12) Uani 1 1 d . . . . .
H87A H 0.8549 -0.0823 -0.1166 0.061 Uiso 1 1 calc R U . . .
H87B H 0.7550 -0.0613 -0.1267 0.061 Uiso 1 1 calc R U . . .
C88 C 0.7853(4) 0.0336(3) -0.1303(2) 0.0494(11) Uani 1 1 d . . . . .
H88A H 0.7203 0.0692 -0.1295 0.059 Uiso 1 1 calc R U . . .
H88B H 0.8254 0.0279 -0.1750 0.059 Uiso 1 1 calc R U . . .
N1A N 0.0453(3) 1.0379(3) 0.8383(2) 0.0510(10) Uani 1 1 d . . . . .
O1 O 0.0200(4) 0.9867(3) 0.8288(2) 0.0744(12) Uani 1 1 d . . . . .
O2 O 0.0068(3) 1.0737(3) 0.89082(17) 0.0560(9) Uani 1 1 d . . . . .
O3 O 0.1026(3) 1.0573(3) 0.79450(19) 0.0613(10) Uani 1 1 d . . . . .
N2A N 0.3459(2) 1.04804(19) 0.62735(14) 0.0302(6) Uani 1 1 d . . . . .
O4 O 0.2755(2) 1.11039(18) 0.62873(17) 0.0441(7) Uani 1 1 d . . . . .
O5 O 0.3410(2) 0.98168(16) 0.63128(15) 0.0353(6) Uani 1 1 d . . . . .
O6 O 0.42377(19) 1.04977(17) 0.62186(13) 0.0335(5) Uani 1 1 d . . . . .
N3A N 0.0888(2) 0.96146(16) 0.44948(14) 0.0255(5) Uani 1 1 d . . . . .
O7 O 0.05193(19) 0.93373(16) 0.42225(14) 0.0336(5) Uani 1 1 d . . . . .
O8 O 0.1193(2) 0.92562(17) 0.49488(13) 0.0359(6) Uani 1 1 d . . . . .
O9 O 0.0923(2) 1.02742(16) 0.43299(15) 0.0377(6) Uani 1 1 d . . . . .
N4A N -0.0847(2) 0.70297(19) 0.62585(14) 0.0293(6) Uani 1 1 d . . . . .
O10 O -0.1012(2) 0.77600(18) 0.62256(15) 0.0404(6) Uani 1 1 d . . . . .
O11 O -0.0374(2) 0.6605(2) 0.66033(15) 0.0475(8) Uani 1 1 d . . . . .
O12 O -0.1172(3) 0.67768(19) 0.59350(18) 0.0467(8) Uani 1 1 d . . . . .
N5A N 0.7964(4) -0.3051(3) 0.2728(2) 0.0629(12) Uani 1 1 d . . . . .
O13 O 0.7495(3) -0.2655(2) 0.2372(2) 0.0640(11) Uani 1 1 d . . . . .
O14 O 0.7600(3) -0.3288(3) 0.32440(18) 0.0628(10) Uani 1 1 d . . . . .
O15 O 0.8804(4) -0.3161(7) 0.2571(3) 0.183(5) Uani 1 1 d . . . . .
N6A N 0.5333(2) -0.01728(18) -0.06835(15) 0.0297(6) Uani 1 1 d . . . . .
O16 O 0.4518(2) -0.0077(2) -0.06078(16) 0.0452(7) Uani 1 1 d . . . . .
O17 O 0.5546(3) 0.04201(18) -0.07971(17) 0.0503(8) Uani 1 1 d . . . . .
O18 O 0.5951(2) -0.08404(15) -0.06409(13) 0.0334(5) Uani 1 1 d . . . . .
N7A N 1.0201(3) -0.2749(3) -0.14231(17) 0.0419(8) Uani 1 1 d . . . . .
O19 O 0.9774(4) -0.2046(2) -0.15452(19) 0.0635(11) Uani 1 1 d . . . . .
O20 O 1.0851(4) -0.3212(3) -0.1840(2) 0.0832(15) Uani 1 1 d . . . . .
O21 O 0.9948(2) -0.2987(2) -0.08707(15) 0.0450(7) Uani 1 1 d . . . . .
N10A N 1.3381(2) -0.27295(19) 0.10614(14) 0.0314(6) Uani 1 1 d . . . . .
O22 O 1.2649(3) -0.2620(3) 0.09692(18) 0.0652(12) Uani 1 1 d . . . . .
O23 O 1.3956(3) -0.33659(19) 0.1183(2) 0.0680(13) Uani 1 1 d . . . . .
O24 O 1.3571(3) -0.2130(2) 0.10414(18) 0.0569(9) Uani 1 1 d . . . . .
O1A O 0.7223(6) 0.0768(5) -0.2554(4) 0.138(3) Uani 1 1 d . U . . .
C101 C 0.6274(9) 0.0070(8) -0.2424(4) 0.131(4) Uani 1 1 d . U . . .
H10A H 0.5985 -0.0052 -0.2703 0.196 Uiso 1 1 calc R U . . .
H10B H 0.6698 -0.0427 -0.2283 0.196 Uiso 1 1 calc R U . . .
H10C H 0.5784 0.0375 -0.2052 0.196 Uiso 1 1 calc R U . . .
C102 C 0.6806(5) 0.0540(4) -0.2776(3) 0.0611(14) Uani 1 1 d . U . . .
C103 C 0.6762(6) 0.0742(4) -0.3429(3) 0.080(2) Uani 1 1 d . U . . .
H10D H 0.6389 0.0505 -0.3534 0.120 Uiso 1 1 calc R U . . .
H10E H 0.6471 0.1322 -0.3467 0.120 Uiso 1 1 calc R U . . .
H10F H 0.7397 0.0537 -0.3724 0.120 Uiso 1 1 calc R U . . .
O2A O 0.3206(8) 0.7129(6) 0.7452(5) 0.174(4) Uani 1 1 d . U . . .
C104 C 0.2817(6) 0.8464(6) 0.7750(4) 0.093(3) Uani 1 1 d . U . . .
H10G H 0.3136 0.8718 0.7903 0.140 Uiso 1 1 calc R U . . .
H10H H 0.2702 0.8708 0.7349 0.140 Uiso 1 1 calc R U . . .
H10I H 0.2219 0.8535 0.8070 0.140 Uiso 1 1 calc R U . . .
C105 C 0.3416(6) 0.7601(5) 0.7642(3) 0.078(2) Uani 1 1 d . U . . .
C106 C 0.4384(6) 0.7241(5) 0.7779(4) 0.083(2) Uani 1 1 d . U . . .
H10J H 0.4490 0.7664 0.7929 0.125 Uiso 1 1 calc R U . . .
H10K H 0.4390 0.6835 0.8108 0.125 Uiso 1 1 calc R U . . .
H10L H 0.4882 0.7000 0.7388 0.125 Uiso 1 1 calc R U . . .
O25 O 0.16338(19) 0.98726(16) 0.67485(13) 0.0323(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.026(3) . ?
Pd1 N2 2.029(3) . ?
Pd1 N13 2.030(3) . ?
Pd1 N14 2.028(3) . ?
Pd2 N3 2.029(3) . ?
Pd2 N4 2.036(3) . ?
Pd2 N15 2.023(3) . ?
Pd2 N16 2.028(3) . ?
Pd3 N5 2.030(3) . ?
Pd3 N6 2.032(2) . ?
Pd3 N17 2.029(2) . ?
Pd3 N18 2.032(3) . ?
Pd4 N7 2.035(3) . ?
Pd4 N8 2.033(3) . ?
Pd4 N19 2.025(3) . ?
Pd4 N20 2.029(3) . ?
N1 C1 1.350(4) . ?
N1 C5 1.338(4) . ?
N2 C6 1.346(4) . ?
N2 C10 1.337(4) . ?
N3 C11 1.341(4) . ?
N3 C15 1.339(4) . ?
N4 C16 1.339(4) . ?
N4 C20 1.344(4) . ?
N5 C21 1.348(4) . ?
N5 C25 1.343(4) . ?
N6 C26 1.346(4) . ?
N6 C30 1.341(4) . ?
N7 C31 1.343(4) . ?
N7 C35 1.347(4) . ?
N8 C36 1.341(4) . ?
N8 C40 1.345(5) . ?
N9 C41 1.337(4) . ?
N9 C45 1.353(4) . ?
N10 C52 1.342(4) . ?
N10 C56 1.337(4) . ?
N11 C57 1.341(4) . ?
N11 C61 1.347(4) . ?
N12 C68 1.338(4) . ?
N12 C72 1.346(4) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 C81 1.484(4) . ?
N14 H14A 0.9100 . ?
N14 H14B 0.9100 . ?
N14 C82 1.488(4) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C83 1.496(5) . ?
N16 H16A 0.9100 . ?
N16 H16B 0.9100 . ?
N16 C84 1.488(4) . ?
N17 H17A 0.9100 . ?
N17 H17B 0.9100 . ?
N17 C85 1.483(4) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C86 1.483(4) . ?
N19 H19A 0.9100 . ?
N19 H19B 0.9100 . ?
N19 C87 1.476(5) . ?
N20 H20A 0.9100 . ?
N20 H20B 0.9100 . ?
N20 C88 1.500(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 C5 1.398(4) . ?
C4 C41 1.480(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 C10 1.397(4) . ?
C9 C57 1.477(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.399(4) . ?
C12 C13 1.389(4) . ?
C12 C45 1.486(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 C18 1.388(4) . ?
C17 C61 1.483(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 C25 1.391(4) . ?
C24 C52 1.484(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(4) . ?
C29 C30 1.394(4) . ?
C29 C68 1.492(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(4) . ?
C32 C33 1.392(4) . ?
C32 C56 1.481(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.390(4) . ?
C37 C38 1.383(5) . ?
C37 C72 1.488(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 C44 1.385(4) . ?
C43 C46 1.488(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(4) . ?
C46 C47 1.397(4) . ?
C46 C51 1.400(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(4) . ?
C48 C49 1.406(4) . ?
C48 C54 1.482(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(4) . ?
C54 C55 1.390(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.399(4) . ?
C57 C58 1.396(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(4) . ?
C59 C60 1.393(4) . ?
C59 C62 1.483(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(4) . ?
C62 C63 1.399(4) . ?
C62 C67 1.393(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(4) . ?
C64 C65 1.399(4) . ?
C64 C70 1.488(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(4) . ?
C70 C71 1.385(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.401(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.510(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.511(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.441(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1A O1 1.242(6) . ?
N1A O2 1.249(6) . ?
N1A O3 1.256(6) . ?
N2A O4 1.242(4) . ?
N2A O5 1.255(4) . ?
N2A O6 1.260(4) . ?
N3A O7 1.246(4) . ?
N3A O8 1.255(4) . ?
N3A O9 1.252(4) . ?
N4A O10 1.261(4) . ?
N4A O11 1.232(4) . ?
N4A O12 1.241(4) . ?
N5A O13 1.232(6) . ?
N5A O14 1.233(6) . ?
N5A O15 1.244(8) . ?
N6A O16 1.232(4) . ?
N6A O17 1.261(4) . ?
N6A O18 1.246(4) . ?
N7A O19 1.237(6) . ?
N7A O20 1.238(6) . ?
N7A O21 1.250(4) . ?
N10A O22 1.212(5) . ?
N10A O23 1.227(4) . ?
N10A O24 1.265(5) . ?
O1A C102 1.179(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.475(9) . ?
C102 C103 1.462(9) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
O2A C105 1.219(8) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 C105 1.487(13) . ?
C105 C106 1.560(11) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 88.62(11) . . ?
N1 Pd1 N13 93.65(11) . . ?
N1 Pd1 N14 177.39(11) . . ?
N2 Pd1 N13 177.44(10) . . ?
N14 Pd1 N2 93.95(11) . . ?
N14 Pd1 N13 83.78(11) . . ?
N3 Pd2 N4 89.20(11) . . ?
N15 Pd2 N3 92.73(11) . . ?
N15 Pd2 N4 178.04(11) . . ?
N15 Pd2 N16 83.78(11) . . ?
N16 Pd2 N3 176.44(10) . . ?
N16 Pd2 N4 94.28(11) . . ?
N5 Pd3 N6 87.58(10) . . ?
N5 Pd3 N18 177.61(10) . . ?
N17 Pd3 N5 94.35(11) . . ?
N17 Pd3 N6 178.02(10) . . ?
N17 Pd3 N18 83.61(11) . . ?
N18 Pd3 N6 94.47(11) . . ?
N8 Pd4 N7 91.21(11) . . ?
N19 Pd4 N7 92.97(11) . . ?
N19 Pd4 N8 175.71(11) . . ?
N19 Pd4 N20 83.92(11) . . ?
N20 Pd4 N7 176.73(11) . . ?
N20 Pd4 N8 91.89(12) . . ?
C1 N1 Pd1 120.2(2) . . ?
C5 N1 Pd1 120.0(2) . . ?
C5 N1 C1 119.7(3) . . ?
C6 N2 Pd1 122.8(2) . . ?
C10 N2 Pd1 118.1(2) . . ?
C10 N2 C6 119.1(3) . . ?
C11 N3 Pd2 120.6(2) . . ?
C15 N3 Pd2 119.6(2) . . ?
C15 N3 C11 119.7(3) . . ?
C16 N4 Pd2 118.66(19) . . ?
C16 N4 C20 119.4(3) . . ?
C20 N4 Pd2 121.9(2) . . ?
C21 N5 Pd3 122.7(2) . . ?
C25 N5 Pd3 117.6(2) . . ?
C25 N5 C21 119.6(3) . . ?
C26 N6 Pd3 119.6(2) . . ?
C30 N6 Pd3 120.5(2) . . ?
C30 N6 C26 119.6(3) . . ?
C31 N7 Pd4 117.4(2) . . ?
C31 N7 C35 119.2(3) . . ?
C35 N7 Pd4 123.4(2) . . ?
C36 N8 Pd4 119.8(2) . . ?
C36 N8 C40 119.6(3) . . ?
C40 N8 Pd4 120.7(2) . . ?
C41 N9 C45 117.8(3) . . ?
C56 N10 C52 117.8(3) . . ?
C57 N11 C61 117.9(3) . . ?
C68 N12 C72 117.9(3) . . ?
Pd1 N13 H13A 109.9 . . ?
Pd1 N13 H13B 109.9 . . ?
H13A N13 H13B 108.3 . . ?
C81 N13 Pd1 109.00(18) . . ?
C81 N13 H13A 109.9 . . ?
C81 N13 H13B 109.9 . . ?
Pd1 N14 H14A 109.8 . . ?
Pd1 N14 H14B 109.8 . . ?
H14A N14 H14B 108.2 . . ?
C82 N14 Pd1 109.60(18) . . ?
C82 N14 H14A 109.8 . . ?
C82 N14 H14B 109.8 . . ?
Pd2 N15 H15A 109.6 . . ?
Pd2 N15 H15B 109.6 . . ?
H15A N15 H15B 108.2 . . ?
C83 N15 Pd2 110.06(19) . . ?
C83 N15 H15A 109.6 . . ?
C83 N15 H15B 109.6 . . ?
Pd2 N16 H16A 109.9 . . ?
Pd2 N16 H16B 109.9 . . ?
H16A N16 H16B 108.3 . . ?
C84 N16 Pd2 109.09(19) . . ?
C84 N16 H16A 109.9 . . ?
C84 N16 H16B 109.9 . . ?
Pd3 N17 H17A 109.9 . . ?
Pd3 N17 H17B 109.9 . . ?
H17A N17 H17B 108.3 . . ?
C85 N17 Pd3 109.08(18) . . ?
C85 N17 H17A 109.9 . . ?
C85 N17 H17B 109.9 . . ?
Pd3 N18 H18A 109.8 . . ?
Pd3 N18 H18B 109.8 . . ?
H18A N18 H18B 108.2 . . ?
C86 N18 Pd3 109.49(18) . . ?
C86 N18 H18A 109.8 . . ?
C86 N18 H18B 109.8 . . ?
Pd4 N19 H19A 109.8 . . ?
Pd4 N19 H19B 109.8 . . ?
H19A N19 H19B 108.3 . . ?
C87 N19 Pd4 109.3(2) . . ?
C87 N19 H19A 109.8 . . ?
C87 N19 H19B 109.8 . . ?
Pd4 N20 H20A 110.0 . . ?
Pd4 N20 H20B 110.0 . . ?
H20A N20 H20B 108.4 . . ?
C88 N20 Pd4 108.6(2) . . ?
C88 N20 H20A 110.0 . . ?
C88 N20 H20B 110.0 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.1(3) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C41 123.4(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C41 119.0(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 H6 119.4 . . ?
N2 C6 C7 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 118.1(3) . . ?
C8 C9 C57 123.0(3) . . ?
C10 C9 C57 118.9(3) . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 H11 118.9 . . ?
N3 C11 C12 122.3(3) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C45 119.1(3) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C45 123.0(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.1(3) . . ?
N3 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N4 C16 H16 118.7 . . ?
N4 C16 C17 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C61 118.0(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 C61 123.6(3) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
N4 C20 C19 121.3(3) . . ?
N4 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N5 C21 H21 119.3 . . ?
N5 C21 C22 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C52 123.5(3) . . ?
C25 C24 C52 118.1(3) . . ?
N5 C25 C24 122.1(3) . . ?
N5 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N6 C26 H26 119.2 . . ?
N6 C26 C27 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C68 122.6(3) . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 C68 119.3(2) . . ?
N6 C30 C29 122.2(3) . . ?
N6 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N7 C31 H31 118.9 . . ?
N7 C31 C32 122.2(3) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 118.6(3) . . ?
C31 C32 C56 117.7(3) . . ?
C33 C32 C56 123.7(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
N7 C35 C34 121.6(3) . . ?
N7 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
N8 C36 H36 118.8 . . ?
N8 C36 C37 122.5(3) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C72 119.5(3) . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C72 122.5(3) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
N8 C40 C39 120.9(3) . . ?
N8 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N9 C41 C4 116.2(3) . . ?
N9 C41 C42 122.7(3) . . ?
C42 C41 C4 121.1(3) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C46 119.8(3) . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 C46 121.7(3) . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(3) . . ?
C45 C44 H44 120.5 . . ?
N9 C45 C12 115.2(3) . . ?
N9 C45 C44 122.9(3) . . ?
C44 C45 C12 121.8(3) . . ?
C47 C46 C43 119.5(2) . . ?
C47 C46 C51 118.9(3) . . ?
C51 C46 C43 121.6(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(2) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 118.7(2) . . ?
C47 C48 C54 119.8(2) . . ?
C49 C48 C54 121.4(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
N10 C52 C24 114.9(2) . . ?
N10 C52 C53 122.9(3) . . ?
C53 C52 C24 122.2(3) . . ?
C52 C53 H53 120.5 . . ?
C52 C53 C54 118.9(3) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C48 120.8(3) . . ?
C55 C54 C48 120.8(3) . . ?
C55 C54 C53 118.4(3) . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.6(3) . . ?
C56 C55 H55 120.7 . . ?
N10 C56 C32 115.4(3) . . ?
N10 C56 C55 123.2(3) . . ?
C55 C56 C32 121.4(3) . . ?
N11 C57 C9 115.4(3) . . ?
N11 C57 C58 122.7(3) . . ?
C58 C57 C9 121.9(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.1(3) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 C60 118.2(3) . . ?
C58 C59 C62 119.5(2) . . ?
C60 C59 C62 122.3(3) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(3) . . ?
C61 C60 H60 120.5 . . ?
N11 C61 C17 113.8(3) . . ?
N11 C61 C60 122.9(3) . . ?
C60 C61 C17 123.4(3) . . ?
C63 C62 C59 119.0(2) . . ?
C67 C62 C59 122.1(2) . . ?
C67 C62 C63 118.9(3) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(2) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 119.2(3) . . ?
C63 C64 C70 119.4(2) . . ?
C65 C64 C70 121.4(3) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.5(3) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.8(3) . . ?
C67 C66 H66 119.6 . . ?
C62 C67 H67 119.8 . . ?
C66 C67 C62 120.3(3) . . ?
C66 C67 H67 119.8 . . ?
N12 C68 C29 115.5(3) . . ?
N12 C68 C69 123.1(3) . . ?
C69 C68 C29 121.4(3) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 C68 118.8(3) . . ?
C70 C69 H69 120.6 . . ?
C69 C70 C64 120.3(3) . . ?
C71 C70 C64 121.0(3) . . ?
C71 C70 C69 118.7(3) . . ?
C70 C71 H71 120.6 . . ?
C70 C71 C72 118.8(3) . . ?
C72 C71 H71 120.6 . . ?
N12 C72 C37 116.0(2) . . ?
N12 C72 C71 122.7(3) . . ?
C71 C72 C37 121.2(3) . . ?
N13 C81 H81A 110.1 . . ?
N13 C81 H81B 110.1 . . ?
N13 C81 C82 108.1(3) . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 H81A 110.1 . . ?
C82 C81 H81B 110.1 . . ?
N14 C82 C81 107.2(3) . . ?
N14 C82 H82A 110.3 . . ?
N14 C82 H82B 110.3 . . ?
C81 C82 H82A 110.3 . . ?
C81 C82 H82B 110.3 . . ?
H82A C82 H82B 108.5 . . ?
N15 C83 H83A 110.2 . . ?
N15 C83 H83B 110.2 . . ?
N15 C83 C84 107.4(3) . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 H83A 110.2 . . ?
C84 C83 H83B 110.2 . . ?
N16 C84 C83 107.6(3) . . ?
N16 C84 H84A 110.2 . . ?
N16 C84 H84B 110.2 . . ?
C83 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
N17 C85 H85A 110.2 . . ?
N17 C85 H85B 110.2 . . ?
N17 C85 C86 107.5(3) . . ?
H85A C85 H85B 108.5 . . ?
C86 C85 H85A 110.2 . . ?
C86 C85 H85B 110.2 . . ?
N18 C86 C85 107.4(3) . . ?
N18 C86 H86A 110.2 . . ?
N18 C86 H86B 110.2 . . ?
C85 C86 H86A 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
N19 C87 H87A 109.6 . . ?
N19 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
C88 C87 N19 110.5(4) . . ?
C88 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
N20 C88 H88A 109.7 . . ?
N20 C88 H88B 109.7 . . ?
C87 C88 N20 109.8(4) . . ?
C87 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
O1 N1A O2 118.1(5) . . ?
O1 N1A O3 120.8(5) . . ?
O2 N1A O3 120.9(5) . . ?
O4 N2A O5 120.6(3) . . ?
O4 N2A O6 121.0(3) . . ?
O5 N2A O6 118.5(3) . . ?
O7 N3A O8 121.0(3) . . ?
O7 N3A O9 119.7(3) . . ?
O9 N3A O8 119.3(3) . . ?
O11 N4A O10 119.0(3) . . ?
O11 N4A O12 123.5(4) . . ?
O12 N4A O10 117.5(3) . . ?
O13 N5A O14 121.1(5) . . ?
O13 N5A O15 118.0(6) . . ?
O14 N5A O15 120.8(6) . . ?
O16 N6A O17 119.4(3) . . ?
O16 N6A O18 121.7(3) . . ?
O18 N6A O17 118.9(3) . . ?
O19 N7A O20 121.1(4) . . ?
O19 N7A O21 118.5(4) . . ?
O20 N7A O21 120.4(5) . . ?
O22 N10A O23 126.4(4) . . ?
O22 N10A O24 117.3(4) . . ?
O23 N10A O24 116.3(4) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
O1A C102 C101 123.8(7) . . ?
O1A C102 C103 120.5(7) . . ?
C103 C102 C101 115.7(6) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C105 C104 H10G 109.5 . . ?
C105 C104 H10H 109.5 . . ?
C105 C104 H10I 109.5 . . ?
O2A C105 C104 124.6(9) . . ?
O2A C105 C106 115.5(9) . . ?
C104 C105 C106 119.9(6) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 174.9(3) . . . . ?
Pd1 N1 C5 C4 -174.5(2) . . . . ?
Pd1 N2 C6 C7 179.7(3) . . . . ?
Pd1 N2 C10 C9 179.1(2) . . . . ?
Pd1 N13 C81 C82 39.9(3) . . . . ?
Pd1 N14 C82 C81 39.0(3) . . . . ?
Pd2 N3 C11 C12 178.3(2) . . . . ?
Pd2 N3 C15 C14 -178.0(3) . . . . ?
Pd2 N4 C16 C17 -178.2(2) . . . . ?
Pd2 N4 C20 C19 178.8(3) . . . . ?
Pd2 N15 C83 C84 -37.2(3) . . . . ?
Pd2 N16 C84 C83 -41.4(3) . . . . ?
Pd3 N5 C21 C22 -176.7(3) . . . . ?
Pd3 N5 C25 C24 176.6(2) . . . . ?
Pd3 N6 C26 C27 173.6(2) . . . . ?
Pd3 N6 C30 C29 -173.9(2) . . . . ?
Pd3 N17 C85 C86 40.8(3) . . . . ?
Pd3 N18 C86 C85 39.0(3) . . . . ?
Pd4 N7 C31 C32 179.3(2) . . . . ?
Pd4 N7 C35 C34 -178.5(3) . . . . ?
Pd4 N8 C36 C37 -177.3(2) . . . . ?
Pd4 N8 C40 C39 175.1(5) . . . . ?
Pd4 N19 C87 C88 -35.8(5) . . . . ?
Pd4 N20 C88 C87 -35.9(5) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
N2 C6 C7 C8 0.8(6) . . . . ?
N3 C11 C12 C13 0.0(5) . . . . ?
N3 C11 C12 C45 -179.7(3) . . . . ?
N4 C16 C17 C18 -0.5(5) . . . . ?
N4 C16 C17 C61 -176.9(3) . . . . ?
N5 C21 C22 C23 -0.5(6) . . . . ?
N6 C26 C27 C28 0.4(5) . . . . ?
N7 C31 C32 C33 -1.2(5) . . . . ?
N7 C31 C32 C56 -180.0(3) . . . . ?
N8 C36 C37 C38 2.7(6) . . . . ?
N8 C36 C37 C72 -175.6(3) . . . . ?
N9 C41 C42 C43 -0.9(5) . . . . ?
N10 C52 C53 C54 -0.4(4) . . . . ?
N11 C57 C58 C59 -0.8(4) . . . . ?
N12 C68 C69 C70 -0.2(5) . . . . ?
N13 C81 C82 N14 -51.8(3) . . . . ?
N15 C83 C84 N16 51.3(4) . . . . ?
N17 C85 C86 N18 -52.5(3) . . . . ?
N19 C87 C88 N20 47.6(6) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C41 -179.9(3) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C3 C4 C41 N9 -165.9(3) . . . . ?
C3 C4 C41 C42 13.7(5) . . . . ?
C4 C41 C42 C43 179.5(3) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
C5 C4 C41 N9 14.0(4) . . . . ?
C5 C4 C41 C42 -166.4(3) . . . . ?
C6 N2 C10 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C7 C8 C9 C57 180.0(4) . . . . ?
C8 C9 C10 N2 1.8(5) . . . . ?
C8 C9 C57 N11 149.2(3) . . . . ?
C8 C9 C57 C58 -31.1(5) . . . . ?
C9 C57 C58 C59 179.5(3) . . . . ?
C10 N2 C6 C7 -1.0(5) . . . . ?
C10 C9 C57 N11 -28.8(4) . . . . ?
C10 C9 C57 C58 150.9(3) . . . . ?
C11 N3 C15 C14 -0.4(5) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C11 C12 C45 N9 -12.1(4) . . . . ?
C11 C12 C45 C44 166.1(3) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C13 C12 C45 N9 168.3(3) . . . . ?
C13 C12 C45 C44 -13.5(5) . . . . ?
C13 C14 C15 N3 -0.8(6) . . . . ?
C15 N3 C11 C12 0.8(5) . . . . ?
C16 N4 C20 C19 -0.5(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C16 C17 C61 N11 30.9(4) . . . . ?
C16 C17 C61 C60 -148.8(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C18 C17 C61 N11 -145.3(3) . . . . ?
C18 C17 C61 C60 35.0(5) . . . . ?
C18 C19 C20 N4 -0.7(6) . . . . ?
C20 N4 C16 C17 1.2(5) . . . . ?
C21 N5 C25 C24 -0.9(4) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C22 C23 C24 C52 -179.3(3) . . . . ?
C23 C24 C25 N5 1.1(4) . . . . ?
C23 C24 C52 N10 150.9(3) . . . . ?
C23 C24 C52 C53 -30.1(5) . . . . ?
C24 C52 C53 C54 -179.3(3) . . . . ?
C25 N5 C21 C22 0.6(5) . . . . ?
C25 C24 C52 N10 -27.4(4) . . . . ?
C25 C24 C52 C53 151.6(3) . . . . ?
C26 N6 C30 C29 0.2(4) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C27 C28 C29 C68 -179.0(3) . . . . ?
C28 C29 C30 N6 0.2(4) . . . . ?
C28 C29 C68 N12 -168.4(3) . . . . ?
C28 C29 C68 C69 11.4(5) . . . . ?
C29 C68 C69 C70 -179.9(3) . . . . ?
C30 N6 C26 C27 -0.5(5) . . . . ?
C30 C29 C68 N12 12.9(4) . . . . ?
C30 C29 C68 C69 -167.4(3) . . . . ?
C31 N7 C35 C34 0.5(5) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C31 C32 C56 N10 35.3(4) . . . . ?
C31 C32 C56 C55 -142.1(3) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C32 C56 N10 -143.4(3) . . . . ?
C33 C32 C56 C55 39.2(5) . . . . ?
C33 C34 C35 N7 -0.2(5) . . . . ?
C35 N7 C31 C32 0.2(5) . . . . ?
C36 N8 C40 C39 -2.5(7) . . . . ?
C36 C37 C38 C39 -3.4(8) . . . . ?
C36 C37 C72 N12 -14.0(5) . . . . ?
C36 C37 C72 C71 162.7(3) . . . . ?
C37 C38 C39 C40 1.3(11) . . . . ?
C38 C37 C72 N12 167.7(4) . . . . ?
C38 C37 C72 C71 -15.6(6) . . . . ?
C38 C39 C40 N8 1.7(10) . . . . ?
C40 N8 C36 C37 0.3(5) . . . . ?
C41 N9 C45 C12 178.1(3) . . . . ?
C41 N9 C45 C44 0.0(5) . . . . ?
C41 C4 C5 N1 179.6(3) . . . . ?
C41 C42 C43 C44 2.0(4) . . . . ?
C41 C42 C43 C46 -179.0(3) . . . . ?
C42 C43 C44 C45 -2.2(4) . . . . ?
C42 C43 C46 C47 32.1(4) . . . . ?
C42 C43 C46 C51 -148.3(3) . . . . ?
C43 C44 C45 N9 1.2(5) . . . . ?
C43 C44 C45 C12 -176.8(3) . . . . ?
C43 C46 C47 C48 -179.6(3) . . . . ?
C43 C46 C51 C50 -179.5(3) . . . . ?
C44 C43 C46 C47 -148.9(3) . . . . ?
C44 C43 C46 C51 30.6(4) . . . . ?
C45 N9 C41 C4 179.5(3) . . . . ?
C45 N9 C41 C42 -0.1(5) . . . . ?
C45 C12 C13 C14 178.5(4) . . . . ?
C46 C43 C44 C45 178.9(3) . . . . ?
C46 C47 C48 C49 -1.6(4) . . . . ?
C46 C47 C48 C54 179.1(3) . . . . ?
C47 C46 C51 C50 0.0(4) . . . . ?
C47 C48 C49 C50 1.4(4) . . . . ?
C47 C48 C54 C53 -30.8(4) . . . . ?
C47 C48 C54 C55 146.7(3) . . . . ?
C48 C49 C50 C51 -0.6(4) . . . . ?
C48 C54 C55 C56 -173.2(3) . . . . ?
C49 C48 C54 C53 149.9(3) . . . . ?
C49 C48 C54 C55 -32.6(4) . . . . ?
C49 C50 C51 C46 -0.2(4) . . . . ?
C51 C46 C47 C48 0.9(4) . . . . ?
C52 N10 C56 C32 179.9(3) . . . . ?
C52 N10 C56 C55 -2.7(4) . . . . ?
C52 C24 C25 N5 179.5(3) . . . . ?
C52 C53 C54 C48 174.0(2) . . . . ?
C52 C53 C54 C55 -3.5(4) . . . . ?
C53 C54 C55 C56 4.3(4) . . . . ?
C54 C48 C49 C50 -179.3(3) . . . . ?
C54 C55 C56 N10 -1.2(4) . . . . ?
C54 C55 C56 C32 176.0(3) . . . . ?
C56 N10 C52 C24 -177.5(3) . . . . ?
C56 N10 C52 C53 3.5(4) . . . . ?
C56 C32 C33 C34 -179.9(3) . . . . ?
C57 N11 C61 C17 177.4(3) . . . . ?
C57 N11 C61 C60 -2.9(4) . . . . ?
C57 C9 C10 N2 180.0(3) . . . . ?
C57 C58 C59 C60 -2.9(4) . . . . ?
C57 C58 C59 C62 175.4(3) . . . . ?
C58 C59 C60 C61 3.7(4) . . . . ?
C58 C59 C62 C63 -36.7(4) . . . . ?
C58 C59 C62 C67 141.7(3) . . . . ?
C59 C60 C61 N11 -0.8(4) . . . . ?
C59 C60 C61 C17 178.9(3) . . . . ?
C59 C62 C63 C64 178.0(3) . . . . ?
C59 C62 C67 C66 -177.6(3) . . . . ?
C60 C59 C62 C63 141.6(3) . . . . ?
C60 C59 C62 C67 -40.1(4) . . . . ?
C61 N11 C57 C9 -176.6(3) . . . . ?
C61 N11 C57 C58 3.7(4) . . . . ?
C61 C17 C18 C19 175.4(3) . . . . ?
C62 C59 C60 C61 -174.6(3) . . . . ?
C62 C63 C64 C65 0.5(4) . . . . ?
C62 C63 C64 C70 -179.8(3) . . . . ?
C63 C62 C67 C66 0.8(4) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C63 C64 C70 C69 36.6(4) . . . . ?
C63 C64 C70 C71 -144.8(3) . . . . ?
C64 C65 C66 C67 1.1(4) . . . . ?
C64 C70 C71 C72 179.8(3) . . . . ?
C65 C64 C70 C69 -143.6(3) . . . . ?
C65 C64 C70 C71 35.0(4) . . . . ?
C65 C66 C67 C62 -1.1(4) . . . . ?
C67 C62 C63 C64 -0.5(4) . . . . ?
C68 N12 C72 C37 176.5(3) . . . . ?
C68 N12 C72 C71 -0.2(5) . . . . ?
C68 C29 C30 N6 179.0(3) . . . . ?
C68 C69 C70 C64 179.8(3) . . . . ?
C68 C69 C70 C71 1.2(4) . . . . ?
C69 C70 C71 C72 -1.6(4) . . . . ?
C70 C64 C65 C66 179.5(3) . . . . ?
C70 C71 C72 N12 1.2(5) . . . . ?
C70 C71 C72 C37 -175.3(3) . . . . ?
C72 N12 C68 C29 179.4(3) . . . . ?
C72 N12 C68 C69 -0.3(5) . . . . ?
C72 C37 C38 C39 174.9(5) . . . . ?

_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 -0.043 0.199 0.477 15.9 10.9 ?
2 -0.906 0.500 -0.906 1149.6 303.1 ?
3 0.043 0.801 0.523 15.9 11.4 ?
4 0.448 0.173 0.690 34.2 9.8 ?
5 0.442 0.841 -0.012 15.0 11.5 ?
6 0.500 0.000 0.500 14.4 0.0 ?
7 0.552 0.827 0.310 34.2 9.8 ?
8 0.558 0.159 0.012 15.0 11.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
