# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Pd(TPPP-OH)
_database_code_depnum_ccdc_archive 'CCDC 2290735'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;Universite de Bourgogne
France
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_smtbx_masks_special_details     ?
_audit_creation_date             2022-04-01
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source_power             0.1
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(C40)=Sof(H40)=Sof(C44)=Sof(H44)=Sof(C43)=Sof(H43)=Sof(C41)=Sof(H41)=1-
 FVAR(1)
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=
 Sof(H41A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C2(H2), C26(H26), C12(H12A), C7(H7A), C32(H32), C28(H28),
 C23(H23), C34(H34), C22(H22), C31(H31), C29(H29), C8(H8A), C25(H25), C17(H17),
 C18(H18), C43A(H43A), C44A(H44A), C40A(H40A), C41A(H41A), C3(H3A), C35(H35),
 C13(H13), C40(H40), C44(H44), C43(H43), C41(H41)
3.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8), O7(H7), O6(H6), O12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H45 N6 O12 P4 Pd'
_chemical_formula_moiety         'C44 H29 N4 O12 P4 Pd, 2(C2 H8 N)'
_chemical_formula_weight         1128.18
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0368(4)
_cell_length_b                   13.9158(5)
_cell_length_c                   18.0430(6)
_cell_angle_alpha                69.419(2)
_cell_angle_beta                 81.680(2)
_cell_angle_gamma                78.062(2)
_cell_volume                     2988.85(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    110.0(1)
_cell_measurement_reflns_used    9795
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.04
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of water and DMF  by slow evaporation'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0780 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.8378.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.939
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      110.0(1)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_source_target            Mo
_diffrn_source_voltage           20.0
_diffrn_source_current           5.0
_diffrn_detector                 'CCD Plate'
_diffrn_detector_type            APEX2
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            175832
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_theta_min         1.209
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10535
_reflns_number_gt                8528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+21.2275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10535
_refine_ls_number_parameters     666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
P P 0.1023 0.0942 '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'

_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_
_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 0.78419(3) 0.45171(3) 0.56837(2) 0.01769(12) Uani 1 1 d . . . . .
P1 P 0.37142(11) 0.96305(12) 0.16918(8) 0.0260(3) Uani 1 1 d . . . . .
P4 P 1.20379(11) 0.25257(12) 0.15375(9) 0.0277(3) Uani 1 1 d . . . . .
P3 P 1.21824(11) -0.05702(12) 0.95426(9) 0.0300(4) Uani 1 1 d . . . . .
P2 P 0.25923(12) 0.58640(13) 0.96392(10) 0.0313(4) Uani 1 1 d . . . . .
O3 O 0.2590(3) 0.9777(3) 0.2118(2) 0.0322(10) Uani 1 1 d . . . . .
H3 H 0.226109 1.037039 0.188232 0.048 Uiso 1 1 calc R U . . .
O9 O 1.3293(3) -0.0648(3) 0.9163(3) 0.0355(10) Uani 1 1 d . . . . .
O8 O 1.1721(3) -0.1576(3) 0.9827(3) 0.0352(10) Uani 1 1 d . . . . .
H8 H 1.201671 -0.195607 0.955751 0.053 Uiso 1 1 calc R U . . .
O4 O 0.1526(3) 0.5934(4) 0.9386(3) 0.0408(11) Uani 1 1 d . . . . .
O7 O 1.2086(3) -0.0146(4) 1.0244(2) 0.0357(10) Uani 1 1 d . . . . .
H7 H 1.257175 -0.047556 1.054290 0.054 Uiso 1 1 calc R U . . .
O10 O 1.1859(3) 0.3434(3) 0.0777(2) 0.0350(10) Uani 1 1 d . . . . .
O6 O 0.2804(4) 0.4977(4) 1.0438(2) 0.0433(12) Uani 1 1 d . . . . .
H6 H 0.265033 0.442831 1.042096 0.065 Uiso 1 1 calc R U . . .
O12 O 1.3232(3) 0.2261(4) 0.1690(3) 0.0422(11) Uani 1 1 d . . . . .
H12 H 1.345083 0.162538 0.176483 0.063 Uiso 1 1 calc R U . . .
O5 O 0.2855(3) 0.6816(4) 0.9750(3) 0.0541(14) Uani 1 1 d . . . . .
O2 O 0.4186(3) 1.0608(3) 0.1441(2) 0.0301(9) Uani 1 1 d . . . . .
O11 O 1.1613(3) 0.1590(3) 0.1566(2) 0.0317(9) Uani 1 1 d . . . . .
O1 O 0.3695(3) 0.9229(3) 0.1013(2) 0.0354(10) Uani 1 1 d . . . . .
N3 N 0.7723(3) 0.3984(3) 0.6882(2) 0.0168(9) Uani 1 1 d . . . . .
N1 N 0.7942(3) 0.5035(3) 0.4484(3) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.9250(4) 0.3581(3) 0.5671(2) 0.0222(10) Uani 1 1 d . . . . .
N2 N 0.6420(3) 0.5449(3) 0.5692(2) 0.0194(9) Uani 1 1 d . . . . .
C21 C 0.5658(4) 0.7122(4) 0.3626(3) 0.0222(12) Uani 1 1 d . . . . .
C4 C 0.7214(4) 0.5754(4) 0.4004(3) 0.0184(11) Uani 1 1 d . . . . .
C5 C 0.6300(4) 0.6323(4) 0.4256(3) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.8701(4) 0.4654(4) 0.3995(3) 0.0215(11) Uani 1 1 d . . . . .
C36 C 1.1323(4) 0.0408(4) 0.8850(3) 0.0231(12) Uani 1 1 d . . . . .
C11 C 0.6908(4) 0.4262(4) 0.7381(3) 0.0167(10) Uani 1 1 d . . . . .
C20 C 0.9602(4) 0.3923(4) 0.4233(3) 0.0238(12) Uani 1 1 d . . . . .
C27 C 0.5188(4) 0.5171(4) 0.7772(3) 0.0209(11) Uani 1 1 d . . . . .
C37 C 1.1680(4) 0.1303(4) 0.8355(3) 0.0269(13) Uani 1 1 d . . . . .
H37 H 1.236658 0.140089 0.839647 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9857(4) 0.3457(4) 0.5012(3) 0.0249(12) Uani 1 1 d . . . . .
C33 C 1.0058(4) 0.1938(4) 0.7731(3) 0.0219(11) Uani 1 1 d . . . . .
C10 C 0.6000(4) 0.4996(4) 0.7145(3) 0.0193(11) Uani 1 1 d . . . . .
C15 C 0.9397(4) 0.2743(4) 0.7112(3) 0.0201(11) Uani 1 1 d . . . . .
C38 C 1.1058(4) 0.2061(4) 0.7801(3) 0.0260(12) Uani 1 1 d . . . . .
H38 H 1.132059 0.267083 0.746629 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8428(4) 0.5157(5) 0.3194(3) 0.0289(13) Uani 1 1 d . . . . .
H2 H 0.881603 0.503433 0.273865 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4681(4) 0.6981(4) 0.3500(3) 0.0264(12) Uani 1 1 d . . . . .
H26 H 0.441773 0.636305 0.381479 0.032 Uiso 1 1 calc R U . . .
C42 C 1.1396(4) 0.2943(4) 0.2354(3) 0.0261(12) Uani 1 1 d . . . . .
C12 C 0.7121(4) 0.3685(4) 0.8186(3) 0.0216(11) Uani 1 1 d . . . . .
H12A H 0.668170 0.373618 0.864321 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5004(5) 0.6735(5) 0.5306(3) 0.0354(15) Uani 1 1 d . . . . .
H7A H 0.452785 0.727328 0.497641 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5385(4) 0.5544(5) 0.8345(3) 0.0282(13) Uani 1 1 d . . . . .
H32 H 0.606842 0.567976 0.834914 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4173(4) 0.4994(5) 0.7784(3) 0.0298(13) Uani 1 1 d . . . . .
H28 H 0.401405 0.473410 0.740004 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5449(5) 0.8756(5) 0.2562(4) 0.0330(14) Uani 1 1 d . . . . .
H23 H 0.572586 0.936132 0.223588 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9681(4) 0.1042(4) 0.8236(3) 0.0271(13) Uani 1 1 d . . . . .
H34 H 0.899094 0.094727 0.820041 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6040(5) 0.8013(5) 0.3147(4) 0.0347(15) Uani 1 1 d . . . . .
H22 H 0.671221 0.811556 0.321929 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8429(4) 0.3233(4) 0.7365(3) 0.0181(11) Uani 1 1 d . . . . .
C31 C 0.4622(4) 0.5719(5) 0.8903(4) 0.0331(14) Uani 1 1 d . . . . .
H31 H 0.479497 0.595637 0.929534 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3386(4) 0.5188(5) 0.8348(3) 0.0310(13) Uani 1 1 d . . . . .
H29 H 0.269782 0.506350 0.834279 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4910(5) 0.6358(5) 0.6102(4) 0.0358(15) Uani 1 1 d . . . . .
H8A H 0.435248 0.658058 0.643807 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4080(5) 0.7741(5) 0.2912(4) 0.0317(14) Uani 1 1 d . . . . .
H25 H 0.340740 0.764431 0.283547 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0752(5) 0.2396(5) 0.6050(4) 0.0373(16) Uani 1 1 d . . . . .
H17 H 1.126708 0.190427 0.637339 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0791(5) 0.2728(5) 0.5253(3) 0.0395(17) Uani 1 1 d . . . . .
H18 H 1.134355 0.251405 0.491028 0.047 Uiso 1 1 calc R U . . .
C43A C 1.1429(6) 0.3906(7) 0.2389(5) 0.0260(19) Uani 0.734(10) 1 d . . P A 1
H43A H 1.183597 0.435335 0.198735 0.031 Uiso 0.734(10) 1 calc R U P A 1
C44A C 1.0871(6) 0.4245(7) 0.3007(5) 0.0246(19) Uani 0.734(10) 1 d . . P A 1
H44A H 1.089288 0.491747 0.301806 0.030 Uiso 0.734(10) 1 calc R U P A 1
C40A C 1.0344(8) 0.2572(7) 0.3612(5) 0.041(3) Uani 0.734(10) 1 d . . P A 1
H40A H 0.999747 0.209738 0.404045 0.049 Uiso 0.734(10) 1 calc R U P A 1
C41A C 1.0905(7) 0.2251(6) 0.3001(5) 0.038(2) Uani 0.734(10) 1 d . . P A 1
H41A H 1.095406 0.155097 0.302323 0.046 Uiso 0.734(10) 1 calc R U P A 1
C3 C 0.7526(4) 0.5834(5) 0.3195(3) 0.0266(12) Uani 1 1 d . . . . .
H3A H 0.716560 0.628044 0.274465 0.032 Uiso 1 1 calc R U . . .
C16 C 0.9784(4) 0.2926(4) 0.6319(3) 0.0215(11) Uani 1 1 d . . . . .
C35 C 1.0315(4) 0.0291(5) 0.8789(4) 0.0298(13) Uani 1 1 d . . . . .
H35 H 1.005192 -0.031498 0.913275 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3601(4) 0.5566(4) 0.8920(3) 0.0255(12) Uani 1 1 d . . . . .
C6 C 0.5963(4) 0.6173(4) 0.5043(3) 0.0262(12) Uani 1 1 d . . . . .
C39 C 1.0289(5) 0.3585(4) 0.3599(3) 0.0262(12) Uani 1 1 d . . . . .
C13 C 0.8054(4) 0.3054(4) 0.8181(3) 0.0239(12) Uani 1 1 d . . . . .
H13 H 0.839829 0.258252 0.863216 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4477(4) 0.8640(4) 0.2441(3) 0.0224(12) Uani 1 1 d . . . . .
C9 C 0.5801(4) 0.5556(4) 0.6356(3) 0.0232(12) Uani 1 1 d . . . . .
N5 N 0.9680(4) 0.6491(4) 0.0145(3) 0.0260(10) Uani 1 1 d . . . . .
H5A H 1.030307 0.635345 -0.012979 0.031 Uiso 1 1 calc R U . . .
H5B H 0.916136 0.639462 -0.009643 0.031 Uiso 1 1 calc R U . . .
C46 C 0.9502(5) 0.7583(5) 0.0113(4) 0.0411(16) Uani 1 1 d . . . . .
H46A H 0.937651 0.804231 -0.043101 0.062 Uiso 1 1 calc R U . . .
H46B H 1.012229 0.772624 0.027764 0.062 Uiso 1 1 calc R U . . .
H46C H 0.888761 0.770853 0.047091 0.062 Uiso 1 1 calc R U . . .
C45 C 0.9698(6) 0.5753(6) 0.0967(4) 0.0474(18) Uani 1 1 d . . . . .
H45A H 0.979824 0.503901 0.095779 0.071 Uiso 1 1 calc R U . . .
H45B H 0.903091 0.590052 0.126675 0.071 Uiso 1 1 calc R U . . .
H45C H 1.027835 0.582838 0.122097 0.071 Uiso 1 1 calc R U . . .
N6 N 0.5237(3) 0.8354(4) 0.0133(3) 0.0260(10) Uani 1 1 d . . . . .
H6A H 0.466722 0.863135 0.039321 0.031 Uiso 1 1 calc R U . . .
H6B H 0.526827 0.877780 -0.038217 0.031 Uiso 1 1 calc R U . . .
C47 C 0.5096(5) 0.7328(5) 0.0163(4) 0.0341(14) Uani 1 1 d . . . . .
H47A H 0.502644 0.687674 0.071785 0.051 Uiso 1 1 calc R U . . .
H47B H 0.570618 0.702383 -0.011550 0.051 Uiso 1 1 calc R U . . .
H47C H 0.445888 0.739555 -0.009348 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6210(5) 0.8330(5) 0.0496(4) 0.0363(15) Uani 1 1 d . . . . .
H48A H 0.683178 0.809251 0.018942 0.054 Uiso 1 1 calc R U . . .
H48B H 0.619743 0.785079 0.104508 0.054 Uiso 1 1 calc R U . . .
H48C H 0.623786 0.903017 0.049212 0.054 Uiso 1 1 calc R U . . .
C40 C 0.976(2) 0.314(2) 0.3129(15) 0.039(7) Uiso 0.266(10) 1 d . . P A 2
H40 H 0.902954 0.309908 0.324333 0.047 Uiso 0.266(10) 1 calc R U P A 2
C44 C 1.119(2) 0.379(2) 0.3305(17) 0.036(7) Uiso 0.266(10) 1 d . . P A 2
H44 H 1.148532 0.420346 0.351254 0.043 Uiso 0.266(10) 1 calc R U P A 2
C43 C 1.178(2) 0.347(2) 0.2688(15) 0.030(6) Uiso 0.266(10) 1 d . . P A 2
H43 H 1.246918 0.363022 0.251740 0.035 Uiso 0.266(10) 1 calc R U P A 2
C41 C 1.0319(18) 0.2799(18) 0.2538(14) 0.032(6) Uiso 0.266(10) 1 d . . P A 2
H41 H 1.000664 0.247881 0.226122 0.039 Uiso 0.266(10) 1 calc R U P A 2


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 N3 2.018(4) . ?
Pd1 N1 2.021(4) . ?
Pd1 N4 2.022(5) . ?
Pd1 N2 2.032(4) . ?
P1 O3 1.562(4) . ?
P1 O2 1.506(4) . ?
P1 O1 1.519(4) . ?
P1 C24 1.797(5) . ?
P4 O10 1.512(4) . ?
P4 O12 1.566(4) . ?
P4 O11 1.500(4) . ?
P4 C42 1.803(5) . ?
P3 O9 1.509(4) . ?
P3 O8 1.529(4) . ?
P3 O7 1.555(5) . ?
P3 C36 1.803(5) . ?
P2 O4 1.500(4) . ?
P2 O6 1.549(5) . ?
P2 O5 1.518(5) . ?
P2 C30 1.802(5) . ?
O3 H3 0.8400 . ?
O8 H8 0.8400 . ?
O7 H7 0.8400 . ?
O6 H6 0.8400 . ?
O12 H12 0.8400 . ?
N3 C11 1.373(6) . ?
N3 C14 1.376(6) . ?
N1 C4 1.373(6) . ?
N1 C1 1.376(7) . ?
N4 C19 1.373(7) . ?
N4 C16 1.380(7) . ?
N2 C6 1.366(7) . ?
N2 C9 1.380(7) . ?
C21 C5 1.494(7) . ?
C21 C26 1.390(8) . ?
C21 C22 1.382(8) . ?
C4 C5 1.401(7) . ?
C4 C3 1.428(7) . ?
C5 C6 1.379(8) . ?
C1 C20 1.394(7) . ?
C1 C2 1.429(8) . ?
C36 C37 1.379(8) . ?
C36 C35 1.382(8) . ?
C11 C10 1.402(7) . ?
C11 C12 1.426(7) . ?
C20 C19 1.383(8) . ?
C20 C39 1.497(7) . ?
C27 C10 1.483(7) . ?
C27 C32 1.384(8) . ?
C27 C28 1.391(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(8) . ?
C19 C18 1.425(8) . ?
C33 C15 1.497(7) . ?
C33 C38 1.378(8) . ?
C33 C34 1.397(8) . ?
C10 C9 1.394(7) . ?
C15 C14 1.401(7) . ?
C15 C16 1.398(7) . ?
C38 H38 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.347(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.401(8) . ?
C42 C43A 1.373(10) . ?
C42 C41A 1.395(10) . ?
C42 C43 1.30(2) . ?
C42 C41 1.43(2) . ?
C12 H12A 0.9500 . ?
C12 C13 1.346(7) . ?
C7 H7A 0.9500 . ?
C7 C8 1.341(8) . ?
C7 C6 1.444(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.357(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(8) . ?
C23 C24 1.366(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(8) . ?
C22 H22 0.9500 . ?
C14 C13 1.433(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(8) . ?
C8 H8A 0.9500 . ?
C8 C9 1.436(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.343(8) . ?
C17 C16 1.436(8) . ?
C18 H18 0.9500 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.411(11) . ?
C44A H44A 0.9500 . ?
C44A C39 1.386(10) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.388(12) . ?
C40A C39 1.388(10) . ?
C41A H41A 0.9500 . ?
C3 H3A 0.9500 . ?
C35 H35 0.9500 . ?
C39 C40 1.52(3) . ?
C39 C44 1.26(3) . ?
C13 H13 0.9500 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C46 1.471(8) . ?
N5 C45 1.478(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C47 1.458(7) . ?
N6 C48 1.499(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.37(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.42(3) . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N1 178.98(18) . . ?
N3 Pd1 N4 90.25(17) . . ?
N3 Pd1 N2 89.94(16) . . ?
N1 Pd1 N4 90.03(17) . . ?
N1 Pd1 N2 89.78(16) . . ?
N4 Pd1 N2 179.45(19) . . ?
O3 P1 C24 104.2(2) . . ?
O2 P1 O3 111.4(2) . . ?
O2 P1 O1 113.3(2) . . ?
O2 P1 C24 108.3(2) . . ?
O1 P1 O3 110.6(3) . . ?
O1 P1 C24 108.6(2) . . ?
O10 P4 O12 109.7(3) . . ?
O10 P4 C42 108.1(2) . . ?
O12 P4 C42 104.3(3) . . ?
O11 P4 O10 113.7(2) . . ?
O11 P4 O12 112.3(2) . . ?
O11 P4 C42 108.2(3) . . ?
O9 P3 O8 115.4(2) . . ?
O9 P3 O7 111.1(3) . . ?
O9 P3 C36 109.6(2) . . ?
O8 P3 O7 109.0(3) . . ?
O8 P3 C36 107.6(3) . . ?
O7 P3 C36 103.4(2) . . ?
O4 P2 O6 111.8(3) . . ?
O4 P2 O5 118.4(3) . . ?
O4 P2 C30 110.2(3) . . ?
O6 P2 C30 106.2(3) . . ?
O5 P2 O6 104.8(3) . . ?
O5 P2 C30 104.6(3) . . ?
P1 O3 H3 109.5 . . ?
P3 O8 H8 109.5 . . ?
P3 O7 H7 109.5 . . ?
P2 O6 H6 109.5 . . ?
P4 O12 H12 109.5 . . ?
C11 N3 Pd1 127.4(3) . . ?
C11 N3 C14 106.0(4) . . ?
C14 N3 Pd1 126.6(3) . . ?
C4 N1 Pd1 126.6(3) . . ?
C4 N1 C1 106.9(4) . . ?
C1 N1 Pd1 126.1(3) . . ?
C19 N4 Pd1 126.5(4) . . ?
C19 N4 C16 106.3(4) . . ?
C16 N4 Pd1 127.1(3) . . ?
C6 N2 Pd1 126.0(3) . . ?
C6 N2 C9 107.3(4) . . ?
C9 N2 Pd1 126.3(3) . . ?
C26 C21 C5 121.2(5) . . ?
C22 C21 C5 120.0(5) . . ?
C22 C21 C26 118.8(5) . . ?
N1 C4 C5 126.1(5) . . ?
N1 C4 C3 109.5(5) . . ?
C5 C4 C3 124.4(5) . . ?
C4 C5 C21 117.1(5) . . ?
C6 C5 C21 119.2(5) . . ?
C6 C5 C4 123.7(5) . . ?
N1 C1 C20 126.2(5) . . ?
N1 C1 C2 108.5(5) . . ?
C20 C1 C2 125.2(5) . . ?
C37 C36 P3 119.4(4) . . ?
C37 C36 C35 118.4(5) . . ?
C35 C36 P3 122.3(4) . . ?
N3 C11 C10 125.7(5) . . ?
N3 C11 C12 109.6(4) . . ?
C10 C11 C12 124.7(5) . . ?
C1 C20 C39 116.7(5) . . ?
C19 C20 C1 124.2(5) . . ?
C19 C20 C39 119.0(5) . . ?
C32 C27 C10 122.5(5) . . ?
C32 C27 C28 117.3(5) . . ?
C28 C27 C10 120.2(5) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.3(5) . . ?
C38 C37 H37 119.4 . . ?
N4 C19 C20 126.3(5) . . ?
N4 C19 C18 109.4(5) . . ?
C20 C19 C18 124.2(5) . . ?
C38 C33 C15 120.4(5) . . ?
C38 C33 C34 118.9(5) . . ?
C34 C33 C15 120.8(5) . . ?
C11 C10 C27 118.0(4) . . ?
C9 C10 C11 124.2(5) . . ?
C9 C10 C27 117.8(5) . . ?
C14 C15 C33 118.1(5) . . ?
C16 C15 C33 117.1(5) . . ?
C16 C15 C14 124.8(5) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 H38 119.8 . . ?
C1 C2 H2 125.9 . . ?
C3 C2 C1 108.2(5) . . ?
C3 C2 H2 125.9 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C43A C42 P4 122.1(5) . . ?
C43A C42 C41A 118.0(6) . . ?
C41A C42 P4 119.8(5) . . ?
C43 C42 P4 125.3(11) . . ?
C43 C42 C41 120.3(15) . . ?
C41 C42 P4 113.6(10) . . ?
C11 C12 H12A 126.1 . . ?
C13 C12 C11 107.9(5) . . ?
C13 C12 H12A 126.1 . . ?
C8 C7 H7A 126.3 . . ?
C8 C7 C6 107.5(5) . . ?
C6 C7 H7A 126.3 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.4(5) . . ?
C31 C32 H32 119.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.7(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N3 C14 C15 126.0(5) . . ?
N3 C14 C13 109.8(4) . . ?
C15 C14 C13 124.1(5) . . ?
C32 C31 H31 118.8 . . ?
C32 C31 C30 122.4(6) . . ?
C30 C31 H31 118.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C7 C8 H8A 126.1 . . ?
C7 C8 C9 107.8(5) . . ?
C9 C8 H8A 126.1 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.3 . . ?
C18 C17 H17 126.5 . . ?
C18 C17 C16 107.0(5) . . ?
C16 C17 H17 126.5 . . ?
C19 C18 H18 126.0 . . ?
C17 C18 C19 108.1(5) . . ?
C17 C18 H18 126.0 . . ?
C42 C43A H43A 119.3 . . ?
C42 C43A C44A 121.4(7) . . ?
C44A C43A H43A 119.3 . . ?
C43A C44A H44A 120.4 . . ?
C39 C44A C43A 119.2(7) . . ?
C39 C44A H44A 120.4 . . ?
C41A C40A H40A 119.9 . . ?
C39 C40A H40A 119.9 . . ?
C39 C40A C41A 120.2(7) . . ?
C42 C41A H41A 119.5 . . ?
C40A C41A C42 120.9(7) . . ?
C40A C41A H41A 119.5 . . ?
C4 C3 H3A 126.5 . . ?
C2 C3 C4 106.9(5) . . ?
C2 C3 H3A 126.5 . . ?
N4 C16 C15 125.1(5) . . ?
N4 C16 C17 109.3(5) . . ?
C15 C16 C17 125.4(5) . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C30 P2 121.3(4) . . ?
C31 C30 C29 117.1(5) . . ?
C29 C30 P2 121.6(4) . . ?
N2 C6 C5 127.1(5) . . ?
N2 C6 C7 108.8(5) . . ?
C5 C6 C7 123.9(5) . . ?
C20 C39 C40 115.7(11) . . ?
C44A C39 C20 122.3(5) . . ?
C44A C39 C40A 119.4(6) . . ?
C40A C39 C20 118.3(6) . . ?
C44 C39 C20 128.2(13) . . ?
C44 C39 C40 114.6(16) . . ?
C12 C13 C14 106.7(5) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
C23 C24 P1 120.7(4) . . ?
C23 C24 C25 119.0(5) . . ?
C25 C24 P1 120.2(4) . . ?
N2 C9 C10 126.4(5) . . ?
N2 C9 C8 108.6(5) . . ?
C10 C9 C8 125.0(5) . . ?
H5A N5 H5B 107.8 . . ?
C46 N5 H5A 109.1 . . ?
C46 N5 H5B 109.1 . . ?
C46 N5 C45 112.5(5) . . ?
C45 N5 H5A 109.1 . . ?
C45 N5 H5B 109.1 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H6A N6 H6B 107.8 . . ?
C47 N6 H6A 108.9 . . ?
C47 N6 H6B 108.9 . . ?
C47 N6 C48 113.2(5) . . ?
C48 N6 H6A 108.9 . . ?
C48 N6 H6B 108.9 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C44 H44 117.4 . . ?
C39 C44 C43 125(2) . . ?
C43 C44 H44 117.4 . . ?
C42 C43 C44 120(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C42 C41 H41 121.3 . . ?
C40 C41 C42 117(2) . . ?
C40 C41 H41 121.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O11 0.84 1.67 2.500(5) 169.6 1_465 yes
O8 H8 O5 0.84 1.78 2.450(6) 135.8 1_645 yes
O7 H7 O1 0.84 1.70 2.513(5) 161.5 1_646 yes
O6 H6 O10 0.84 1.78 2.540(6) 149.8 1_456 yes
O12 H12 O2 0.84 1.77 2.534(6) 151.0 1_645 yes
N5 H5A O4 0.91 1.79 2.700(6) 173.7 1_654 yes
N5 H5B O10 0.91 1.86 2.750(6) 164.1 2_765 yes
N6 H6A O1 0.91 1.83 2.733(6) 169.7 . yes
N6 H6B O2 0.91 1.90 2.769(6) 160.0 2_675 yes

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 N3 C11 C10 -1.3(7) . . . . ?
Pd1 N3 C11 C12 178.5(3) . . . . ?
Pd1 N3 C14 C15 4.3(7) . . . . ?
Pd1 N3 C14 C13 -178.7(3) . . . . ?
Pd1 N1 C4 C5 5.2(8) . . . . ?
Pd1 N1 C4 C3 -174.4(4) . . . . ?
Pd1 N1 C1 C20 -7.7(8) . . . . ?
Pd1 N1 C1 C2 174.0(4) . . . . ?
Pd1 N4 C19 C20 -2.5(9) . . . . ?
Pd1 N4 C19 C18 -179.9(4) . . . . ?
Pd1 N4 C16 C15 4.8(8) . . . . ?
Pd1 N4 C16 C17 179.7(4) . . . . ?
Pd1 N2 C6 C5 8.9(9) . . . . ?
Pd1 N2 C6 C7 -174.8(4) . . . . ?
Pd1 N2 C9 C10 -4.6(8) . . . . ?
Pd1 N2 C9 C8 174.8(4) . . . . ?
P4 C42 C43A C44A 176.1(6) . . . . ?
P4 C42 C41A C40A -175.6(7) . . . . ?
P4 C42 C43 C44 177.1(18) . . . . ?
P4 C42 C41 C40 -177.0(17) . . . . ?
P3 C36 C37 C38 178.3(5) . . . . ?
P3 C36 C35 C34 -178.2(5) . . . . ?
O3 P1 C24 C23 -133.7(5) . . . . ?
O3 P1 C24 C25 46.0(5) . . . . ?
O9 P3 C36 C37 -37.6(5) . . . . ?
O9 P3 C36 C35 141.8(5) . . . . ?
O8 P3 C36 C37 -163.8(5) . . . . ?
O8 P3 C36 C35 15.6(6) . . . . ?
O4 P2 C30 C31 163.2(5) . . . . ?
O4 P2 C30 C29 -15.6(6) . . . . ?
O7 P3 C36 C37 81.0(5) . . . . ?
O7 P3 C36 C35 -99.6(5) . . . . ?
O10 P4 C42 C43A -41.1(6) . . . . ?
O10 P4 C42 C41A 143.1(6) . . . . ?
O10 P4 C42 C43 -81.5(16) . . . . ?
O10 P4 C42 C41 88.7(11) . . . . ?
O6 P2 C30 C31 -75.5(5) . . . . ?
O6 P2 C30 C29 105.7(5) . . . . ?
O12 P4 C42 C43A 75.7(6) . . . . ?
O12 P4 C42 C41A -100.1(6) . . . . ?
O12 P4 C42 C43 35.2(17) . . . . ?
O12 P4 C42 C41 -154.6(11) . . . . ?
O5 P2 C30 C31 35.0(6) . . . . ?
O5 P2 C30 C29 -143.9(5) . . . . ?
O2 P1 C24 C23 -15.0(6) . . . . ?
O2 P1 C24 C25 164.7(5) . . . . ?
O11 P4 C42 C43A -164.6(6) . . . . ?
O11 P4 C42 C41A 19.6(7) . . . . ?
O11 P4 C42 C43 154.9(16) . . . . ?
O11 P4 C42 C41 -34.9(11) . . . . ?
O1 P1 C24 C23 108.4(5) . . . . ?
O1 P1 C24 C25 -71.9(5) . . . . ?
N3 C11 C10 C27 178.3(5) . . . . ?
N3 C11 C10 C9 -0.3(9) . . . . ?
N3 C11 C12 C13 -0.4(6) . . . . ?
N3 C14 C13 C12 1.0(6) . . . . ?
N1 C4 C5 C21 175.6(5) . . . . ?
N1 C4 C5 C6 -5.4(9) . . . . ?
N1 C4 C3 C2 0.8(6) . . . . ?
N1 C1 C20 C19 1.0(9) . . . . ?
N1 C1 C20 C39 177.0(5) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
N4 C19 C18 C17 0.8(8) . . . . ?
C21 C5 C6 N2 176.8(5) . . . . ?
C21 C5 C6 C7 0.9(9) . . . . ?
C21 C26 C25 C24 1.1(9) . . . . ?
C4 N1 C1 C20 178.4(5) . . . . ?
C4 N1 C1 C2 0.1(6) . . . . ?
C4 C5 C6 N2 -2.2(10) . . . . ?
C4 C5 C6 C7 -178.0(6) . . . . ?
C5 C21 C26 C25 179.3(5) . . . . ?
C5 C21 C22 C23 180.0(6) . . . . ?
C5 C4 C3 C2 -178.9(5) . . . . ?
C1 N1 C4 C5 179.1(5) . . . . ?
C1 N1 C4 C3 -0.6(6) . . . . ?
C1 C20 C19 N4 4.5(10) . . . . ?
C1 C20 C19 C18 -178.5(6) . . . . ?
C1 C20 C39 C44A 69.3(8) . . . . ?
C1 C20 C39 C40A -111.0(7) . . . . ?
C1 C20 C39 C40 -56.3(12) . . . . ?
C1 C20 C39 C44 109(2) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C36 C37 C38 C33 0.1(9) . . . . ?
C11 N3 C14 C15 -178.1(5) . . . . ?
C11 N3 C14 C13 -1.2(6) . . . . ?
C11 C10 C9 N2 3.4(9) . . . . ?
C11 C10 C9 C8 -175.8(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C20 C1 C2 C3 -177.9(5) . . . . ?
C20 C19 C18 C17 -176.6(6) . . . . ?
C20 C39 C40 C41 -179.4(18) . . . . ?
C20 C39 C44 C43 -178(2) . . . . ?
C27 C10 C9 N2 -175.2(5) . . . . ?
C27 C10 C9 C8 5.6(9) . . . . ?
C27 C32 C31 C30 -1.8(10) . . . . ?
C27 C28 C29 C30 -0.3(10) . . . . ?
C37 C36 C35 C34 1.2(9) . . . . ?
C19 N4 C16 C15 -174.1(5) . . . . ?
C19 N4 C16 C17 0.8(6) . . . . ?
C19 C20 C39 C44A -114.4(7) . . . . ?
C19 C20 C39 C40A 65.3(9) . . . . ?
C19 C20 C39 C40 120.0(12) . . . . ?
C19 C20 C39 C44 -75(2) . . . . ?
C33 C15 C14 N3 -179.8(5) . . . . ?
C33 C15 C14 C13 3.6(8) . . . . ?
C33 C15 C16 N4 175.0(5) . . . . ?
C33 C15 C16 C17 0.9(9) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C10 C27 C32 C31 178.6(6) . . . . ?
C10 C27 C28 C29 -177.6(5) . . . . ?
C15 C33 C38 C37 -178.0(5) . . . . ?
C15 C33 C34 C35 178.1(5) . . . . ?
C15 C14 C13 C12 178.0(5) . . . . ?
C38 C33 C15 C14 -120.8(6) . . . . ?
C38 C33 C15 C16 61.2(7) . . . . ?
C38 C33 C34 C35 -0.7(9) . . . . ?
C2 C1 C20 C19 179.0(6) . . . . ?
C2 C1 C20 C39 -5.0(8) . . . . ?
C26 C21 C5 C4 109.7(6) . . . . ?
C26 C21 C5 C6 -69.3(7) . . . . ?
C26 C21 C22 C23 1.1(9) . . . . ?
C26 C25 C24 P1 -179.3(4) . . . . ?
C26 C25 C24 C23 0.4(9) . . . . ?
C42 C43A C44A C39 0.9(12) . . . . ?
C12 C11 C10 C27 -1.5(8) . . . . ?
C12 C11 C10 C9 179.9(5) . . . . ?
C7 C8 C9 N2 -1.2(8) . . . . ?
C7 C8 C9 C10 178.2(6) . . . . ?
C32 C27 C10 C11 62.0(7) . . . . ?
C32 C27 C10 C9 -119.3(6) . . . . ?
C32 C27 C28 C29 0.4(9) . . . . ?
C32 C31 C30 P2 -177.0(5) . . . . ?
C32 C31 C30 C29 1.8(9) . . . . ?
C28 C27 C10 C11 -120.2(6) . . . . ?
C28 C27 C10 C9 58.5(7) . . . . ?
C28 C27 C32 C31 0.6(9) . . . . ?
C28 C29 C30 P2 178.1(5) . . . . ?
C28 C29 C30 C31 -0.8(9) . . . . ?
C34 C33 C15 C14 60.4(7) . . . . ?
C34 C33 C15 C16 -117.7(6) . . . . ?
C34 C33 C38 C37 0.9(9) . . . . ?
C22 C21 C5 C4 -69.1(7) . . . . ?
C22 C21 C5 C6 111.9(6) . . . . ?
C22 C21 C26 C25 -1.8(9) . . . . ?
C22 C23 C24 P1 178.6(5) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C14 N3 C11 C10 -178.9(5) . . . . ?
C14 N3 C11 C12 0.9(6) . . . . ?
C14 C15 C16 N4 -2.9(9) . . . . ?
C14 C15 C16 C17 -177.0(6) . . . . ?
C8 C7 C6 N2 1.0(8) . . . . ?
C8 C7 C6 C5 177.5(6) . . . . ?
C18 C17 C16 N4 -0.3(8) . . . . ?
C18 C17 C16 C15 174.6(6) . . . . ?
C43A C42 C41A C40A 8.4(12) . . . . ?
C43A C44A C39 C20 -174.5(7) . . . . ?
C43A C44A C39 C40A 5.9(12) . . . . ?
C41A C42 C43A C44A -8.0(11) . . . . ?
C41A C40A C39 C20 174.9(8) . . . . ?
C41A C40A C39 C44A -5.5(13) . . . . ?
C3 C4 C5 C21 -4.8(8) . . . . ?
C3 C4 C5 C6 174.2(5) . . . . ?
C16 N4 C19 C20 176.4(6) . . . . ?
C16 N4 C19 C18 -1.0(7) . . . . ?
C16 C15 C14 N3 -1.9(9) . . . . ?
C16 C15 C14 C13 -178.5(5) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C35 C36 C37 C38 -1.1(9) . . . . ?
C6 N2 C9 C10 -177.6(6) . . . . ?
C6 N2 C9 C8 1.8(6) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C39 C20 C19 N4 -171.5(5) . . . . ?
C39 C20 C19 C18 5.6(9) . . . . ?
C39 C40A C41A C42 -1.8(14) . . . . ?
C39 C40 C41 C42 -4(3) . . . . ?
C39 C44 C43 C42 3(4) . . . . ?
C24 C23 C22 C21 0.4(10) . . . . ?
C9 N2 C6 C5 -178.1(6) . . . . ?
C9 N2 C6 C7 -1.7(7) . . . . ?
C40 C39 C44 C43 -13(4) . . . . ?
C44 C39 C40 C41 13(3) . . . . ?
C43 C42 C41 C40 -6(3) . . . . ?
C41 C42 C43 C44 8(3) . . . . ?

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 -0.527 0.000 0.500 777.2 318.3 '8 C3H7NO'

