# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_MC-1
_database_code_depnum_ccdc_archive 'CCDC 1445058'
_audit_update_record             
;
2016-01-03 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
 Calculated sin(theta_max)/wavelength =  0.4152    
RESPONSE: the crystal was weakly diffracting
;
_vrf_PLAT606_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure
RESPONSE: Only the low temperature and the synchrotron radiation 
 allowed to obtain the details of this spherical coordination 
 structure. The counteranions and solvent molecules are likely 
 highly disodered in the void of the unit cell and only some 
 residuals could be interpreted as oxygen atoms. The intensity 
 data were treated with program Squeezed (of Platon Package).
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C336 H312 N48 Pd6, O38'
_chemical_formula_sum            'C336 H312 N48 O38 Pd6'
_chemical_formula_weight         6268.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0039 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0075 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.8028 1.1676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0131 0.0072 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   33.231(3)
_cell_length_b                   33.231(3)
_cell_length_c                   28.780(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31782(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3931
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      16.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.655
_exptl_crystal_F_000             6488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.770
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Pilatus 2M detector'
_diffrn_measurement_method       'rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29461
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.939
_diffrn_reflns_theta_max         18.643
_diffrn_reflns_theta_full        18.643
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             4703
_reflns_number_gt                3326
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1821P)²+0.6890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4703
_refine_ls_number_parameters     506
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2563
_refine_ls_wR_factor_gt          0.2384
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.34002(4) 0.22819(4) 0.0000 0.1545(7) Uani 1 2 d S TU P . .
Pd2 Pd 0.5000 0.5000 0.35174(6) 0.1628(8) Uani 1 4 d S TU P . .
N2 N 0.3025(3) 0.2488(3) 0.0493(3) 0.145(3) Uani 1 1 d . U . . .
N4 N 0.4418(3) 0.4873(3) 0.3561(3) 0.159(3) Uani 1 1 d . U . . .
C21 C 0.3035(4) 0.2894(4) 0.0623(4) 0.198(5) Uani 1 1 d . U . . .
H21 H 0.3210 0.3076 0.0467 0.238 Uiso 1 1 calc R U . . .
C31 C 0.4194(4) 0.4814(3) 0.3175(5) 0.166(3) Uani 1 1 d . U . . .
H31 H 0.4325 0.4846 0.2884 0.199 Uiso 1 1 calc R U . . .
C20 C 0.2777(4) 0.2268(4) 0.0688(4) 0.175(4) Uani 1 1 d . U . . .
H20 H 0.2779 0.1994 0.0595 0.211 Uiso 1 1 calc R U . . .
C28 C 0.3592(4) 0.4690(3) 0.3603(4) 0.171(3) Uani 1 1 d . U . . .
C25 C 0.3153(4) 0.4586(4) 0.3624(4) 0.167(4) Uani 1 1 d . U . . .
C32 C 0.3798(4) 0.4714(4) 0.3165(4) 0.188(4) Uani 1 1 d . U . . .
H32 H 0.3663 0.4662 0.2880 0.225 Uiso 1 1 calc R U . . .
C23 C 0.2591(5) 0.4458(6) 0.4087(5) 0.271(8) Uani 1 1 d . U . . .
H23 H 0.2491 0.4418 0.4393 0.326 Uiso 1 1 calc R U . . .
C24 C 0.2965(5) 0.4583(6) 0.4020(5) 0.274(9) Uani 1 1 d . U . . .
H24 H 0.3109 0.4679 0.4283 0.329 Uiso 1 1 calc R U . . .
C19 C 0.2488(3) 0.2373(4) 0.1032(3) 0.157(3) Uani 1 1 d . U . . .
H19 H 0.2297 0.2188 0.1156 0.189 Uiso 1 1 calc R U . . .
C18 C 0.2510(3) 0.2752(4) 0.1162(3) 0.152(3) Uani 1 1 d . U . . .
C15 C 0.2230(4) 0.2919(4) 0.1537(3) 0.147(3) Uani 1 1 d . U . . .
C22 C 0.2795(4) 0.3029(4) 0.0972(5) 0.219(6) Uani 1 1 d . U . . .
H22 H 0.2816 0.3297 0.1085 0.263 Uiso 1 1 calc R U . . .
C29 C 0.3837(4) 0.4793(6) 0.3988(4) 0.252(7) Uani 1 1 d . U . . .
H29 H 0.3724 0.4809 0.4290 0.302 Uiso 1 1 calc R U . . .
N1 N 0.1728(3) 0.3157(3) 0.2236(3) 0.148(3) Uani 1 1 d . U . . .
N3 N 0.2353(3) 0.4388(3) 0.3710(3) 0.182(3) Uani 1 1 d . U . . .
C4 C 0.1704(4) 0.4197(4) 0.3358(4) 0.167(3) Uani 1 1 d . U . . .
C13 C 0.1603(3) 0.2841(3) 0.1973(4) 0.153(3) Uani 1 1 d . U . . .
H13 H 0.1355 0.2707 0.2030 0.184 Uiso 1 1 calc R U . . .
C10 C 0.1939(4) 0.4280(5) 0.3814(4) 0.237(6) Uani 1 1 d . U . . .
H10A H 0.1808 0.4502 0.3986 0.285 Uiso 1 1 calc R U . . .
H10B H 0.1934 0.4037 0.4013 0.285 Uiso 1 1 calc R U . . .
C17 C 0.2056(4) 0.3395(4) 0.2153(4) 0.182(4) Uani 1 1 d . U . . .
H17 H 0.2103 0.3638 0.2320 0.218 Uiso 1 1 calc R U . . .
C26 C 0.2919(4) 0.4518(5) 0.3252(4) 0.232(7) Uani 1 1 d . U . . .
H26 H 0.3032 0.4541 0.2950 0.278 Uiso 1 1 calc R U . . .
C14 C 0.1856(4) 0.2729(4) 0.1623(4) 0.173(4) Uani 1 1 d . U . . .
H14 H 0.1777 0.2513 0.1427 0.208 Uiso 1 1 calc R U . . .
C16 C 0.2324(3) 0.3255(3) 0.1799(4) 0.169(4) Uani 1 1 d . U . . .
H16 H 0.2569 0.3394 0.1743 0.203 Uiso 1 1 calc R U . . .
C27 C 0.2521(4) 0.4414(5) 0.3296(5) 0.261(8) Uani 1 1 d . U . . .
H27 H 0.2365 0.4361 0.3026 0.313 Uiso 1 1 calc R U . . .
C8 C 0.1449(3) 0.3242(3) 0.2633(3) 0.151(3) Uani 1 1 d . U . . .
H8A H 0.1519 0.3065 0.2898 0.181 Uiso 1 1 calc R U . . .
H8B H 0.1170 0.3180 0.2539 0.181 Uiso 1 1 calc R U . . .
C3 C 0.1722(3) 0.3777(4) 0.3188(3) 0.148(3) Uani 1 1 d . U . . .
C2 C 0.1475(3) 0.3695(3) 0.2793(3) 0.136(3) Uani 1 1 d . U . . .
C9 C 0.1953(3) 0.3456(3) 0.3432(4) 0.181(4) Uani 1 1 d . U . . .
H9A H 0.2102 0.3574 0.3692 0.271 Uiso 1 1 calc R U . . .
H9B H 0.1766 0.3251 0.3550 0.271 Uiso 1 1 calc R U . . .
H9C H 0.2142 0.3331 0.3214 0.271 Uiso 1 1 calc R U . . .
C1 C 0.1263(3) 0.3985(4) 0.2554(4) 0.143(3) Uani 1 1 d . U . . .
C7 C 0.1032(3) 0.3866(4) 0.2115(4) 0.186(4) Uani 1 1 d . U . . .
H7A H 0.1077 0.3580 0.2050 0.279 Uiso 1 1 calc R U . . .
H7B H 0.0744 0.3914 0.2162 0.279 Uiso 1 1 calc R U . . .
H7C H 0.1128 0.4028 0.1852 0.279 Uiso 1 1 calc R U . . .
C6 C 0.1243(4) 0.4372(5) 0.2710(5) 0.178(4) Uani 1 1 d . U . . .
N5 N 0.1226(3) 0.4963(3) 0.2158(3) 0.173(4) Uani 1 1 d . U . . .
C33 C 0.0996(3) 0.5229(3) 0.1987(4) 0.146(3) Uani 1 1 d . U . . .
H33 H 0.0726 0.5255 0.2090 0.176 Uiso 1 1 calc R U . . .
C5 C 0.1475(4) 0.4481(4) 0.3088(6) 0.181(4) Uani 1 1 d . U . . .
C11 C 0.1508(4) 0.4901(4) 0.3286(6) 0.274(7) Uani 1 1 d . U . . .
H11A H 0.1691 0.4898 0.3553 0.411 Uiso 1 1 calc R U . . .
H11B H 0.1614 0.5083 0.3048 0.411 Uiso 1 1 calc R U . . .
H11C H 0.1242 0.4993 0.3386 0.411 Uiso 1 1 calc R U . . .
C12 C 0.0988(3) 0.4676(4) 0.2504(5) 0.243(6) Uani 1 1 d . U . . .
H12A H 0.0867 0.4841 0.2755 0.292 Uiso 1 1 calc R U . . .
H12B H 0.0766 0.4543 0.2334 0.292 Uiso 1 1 calc R U . . .
C35 C 0.1571(4) 0.5434(3) 0.1525(4) 0.148(3) Uani 1 1 d . U . . .
C34 C 0.1159(3) 0.5497(3) 0.1624(3) 0.149(3) Uani 1 1 d . U . . .
H34 H 0.1001 0.5695 0.1470 0.179 Uiso 1 1 calc R U . . .
C39 C 0.1598(4) 0.4940(5) 0.2055(6) 0.290(10) Uani 1 1 d . U . . .
H39 H 0.1766 0.4781 0.2249 0.348 Uiso 1 1 calc R U . . .
C40 C 0.1722(4) 0.5734(3) 0.1137(4) 0.141(3) Uani 1 1 d . U . . .
C41 C 0.1504(3) 0.6003(3) 0.0922(4) 0.155(3) Uani 1 1 d . U . . .
H41 H 0.1228 0.6032 0.1001 0.186 Uiso 1 1 calc R U . . .
C42 C 0.1675(4) 0.6253(4) 0.0569(4) 0.177(4) Uani 1 1 d . U . . .
H42 H 0.1514 0.6434 0.0393 0.213 Uiso 1 1 calc R U . . .
C44 C 0.2124(4) 0.5727(4) 0.1056(5) 0.216(6) Uani 1 1 d . U . . .
H44 H 0.2279 0.5540 0.1231 0.259 Uiso 1 1 calc R U . . .
N6 N 0.2067(3) 0.6221(3) 0.0499(3) 0.160(3) Uani 1 1 d . U . . .
C43 C 0.2342(5) 0.5982(5) 0.0722(5) 0.229(6) Uani 1 1 d . U . . .
H43 H 0.2624 0.5981 0.0669 0.274 Uiso 1 1 calc R U . . .
C30 C 0.4247(4) 0.4870(4) 0.3921(5) 0.218(6) Uani 1 1 d . U . . .
H30 H 0.4402 0.4926 0.4191 0.261 Uiso 1 1 calc R U . . .
C36 C 0.1775(4) 0.5134(4) 0.1679(6) 0.254(8) Uani 1 1 d . U . . .
H36 H 0.2024 0.5052 0.1548 0.305 Uiso 1 1 calc R U . . .
O1S O 0.2358(3) 0.4316(3) 0.2189(3) 0.224(3) Uani 1 1 d . U . . .
O2S O 0.3000(7) 0.3739(7) 0.0000 0.358(10) Uani 1 2 d S TU P . .
O3S O 0.3847(4) 0.3166(5) 0.1310(5) 0.340(7) Uani 1 1 d . U . . .
O4S O 0.2997(10) 0.3480(11) 0.2974(14) 0.356(18) Uani 0.5 1 d . U P . .
O4S2 O 0.2837(11) 0.3342(15) 0.2682(14) 0.40(2) Uani 0.5 1 d . U P . .
O5S O 0.1979(16) 0.5214(15) 0.0000 0.34(2) Uani 0.5 2 d S TU P . .
O5S2 O 0.1711(18) 0.502(2) 0.0000 0.46(4) Uani 0.5 2 d S TU P . .
O6S O 0.3890(3) 0.3105(4) 0.0000 0.209(4) Uani 1 2 d S TU P . .
O7S O 0.5000 0.5000 0.2466(8) 0.272(8) Uani 1 4 d S TU P . .


_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 N2 2.009(8) . ?
Pd1 N2 2.009(8) 10 ?
Pd1 N6 2.038(9) 3_655 ?
Pd1 N6 2.038(9) 12_655 ?
Pd2 N4 1.985(9) 2_665 ?
Pd2 N4 1.985(9) 4_565 ?
Pd2 N4 1.985(9) 3_655 ?
Pd2 N4 1.985(9) . ?
N2 C20 1.237(12) . ?
N2 C21 1.402(14) . ?
N4 C30 1.182(12) . ?
N4 C31 1.352(12) . ?
C21 C22 1.359(14) . ?
C31 C32 1.355(13) . ?
C20 C19 1.424(13) . ?
C28 C29 1.415(15) . ?
C28 C32 1.439(15) . ?
C28 C25 1.502(15) . ?
C25 C24 1.297(15) . ?
C25 C26 1.342(14) . ?
C23 C24 1.326(18) . ?
C23 N3 1.364(16) . ?
C19 C18 1.314(13) . ?
C18 C22 1.429(15) . ?
C18 C15 1.529(15) . ?
C15 C16 1.383(13) . ?
C15 C14 1.416(14) . ?
C29 C30 1.399(16) . ?
N1 C13 1.357(11) . ?
N1 C17 1.370(12) . ?
N1 C8 1.498(11) . ?
N3 C27 1.318(13) . ?
N3 C10 1.453(13) . ?
C4 C5 1.440(17) . ?
C4 C3 1.481(14) . ?
C4 C10 1.552(16) . ?
C13 C14 1.364(13) . ?
C17 C16 1.431(13) . ?
C26 C27 1.374(15) . ?
C8 C2 1.576(12) . ?
C3 C2 1.428(13) . ?
C3 C9 1.489(13) . ?
C2 C1 1.379(12) . ?
C1 C6 1.362(15) . ?
C1 C7 1.530(14) . ?
C6 C5 1.381(17) . ?
C6 C12 1.448(16) . ?
N5 C33 1.269(11) . ?
N5 C39 1.273(13) . ?
N5 C12 1.589(12) . ?
C33 C34 1.477(13) . ?
C5 C11 1.512(16) . ?
C35 C36 1.285(14) . ?
C35 C34 1.414(13) . ?
C35 C40 1.578(14) . ?
C39 C36 1.390(15) . ?
C40 C41 1.306(12) . ?
C40 C44 1.354(14) . ?
C41 C42 1.430(15) . ?
C42 N6 1.322(13) . ?
C44 C43 1.475(17) . ?
N6 C43 1.372(15) . ?
N6 Pd1 2.039(9) 11_565 ?
O4S O4S2 1.10(3) . ?
O5S O5S2 1.10(4) . ?

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
N2 Pd1 N2 89.9(4) . 10 ?
N2 Pd1 N6 90.3(3) . 3_655 ?
N2 Pd1 N6 179.4(5) 10 3_655 ?
N2 Pd1 N6 179.4(5) . 12_655 ?
N2 Pd1 N6 90.3(3) 10 12_655 ?
N6 Pd1 N6 89.6(4) 3_655 12_655 ?
N4 Pd2 N4 89.77(4) 2_665 4_565 ?
N4 Pd2 N4 89.77(4) 2_665 3_655 ?
N4 Pd2 N4 172.8(6) 4_565 3_655 ?
N4 Pd2 N4 172.8(6) 2_665 . ?
N4 Pd2 N4 89.77(4) 4_565 . ?
N4 Pd2 N4 89.77(4) 3_655 . ?
C20 N2 C21 117.7(11) . . ?
C20 N2 Pd1 122.2(10) . . ?
C21 N2 Pd1 120.1(8) . . ?
C30 N4 C31 117.1(13) . . ?
C30 N4 Pd2 121.7(10) . . ?
C31 N4 Pd2 121.1(8) . . ?
C22 C21 N2 120.0(12) . . ?
N4 C31 C32 126.0(12) . . ?
N2 C20 C19 128.4(13) . . ?
C29 C28 C32 113.6(11) . . ?
C29 C28 C25 125.7(12) . . ?
C32 C28 C25 120.7(11) . . ?
C24 C25 C26 114.9(13) . . ?
C24 C25 C28 120.2(13) . . ?
C26 C25 C28 124.7(11) . . ?
C31 C32 C28 117.0(11) . . ?
C24 C23 N3 118.7(14) . . ?
C25 C24 C23 125.6(16) . . ?
C18 C19 C20 113.3(12) . . ?
C19 C18 C22 123.0(12) . . ?
C19 C18 C15 120.9(11) . . ?
C22 C18 C15 116.1(11) . . ?
C16 C15 C14 117.5(10) . . ?
C16 C15 C18 122.7(12) . . ?
C14 C15 C18 119.8(11) . . ?
C21 C22 C18 117.4(13) . . ?
C30 C29 C28 119.8(12) . . ?
C13 N1 C17 126.4(9) . . ?
C13 N1 C8 112.5(9) . . ?
C17 N1 C8 121.0(9) . . ?
C27 N3 C23 117.6(12) . . ?
C27 N3 C10 127.1(11) . . ?
C23 N3 C10 115.3(11) . . ?
C5 C4 C3 117.5(12) . . ?
C5 C4 C10 127.3(14) . . ?
C3 C4 C10 115.2(12) . . ?
N1 C13 C14 115.7(10) . . ?
N3 C10 C4 110.2(9) . . ?
N1 C17 C16 115.5(10) . . ?
C25 C26 C27 121.8(13) . . ?
C13 C14 C15 123.3(11) . . ?
C15 C16 C17 120.7(11) . . ?
N3 C27 C26 120.5(14) . . ?
N1 C8 C2 111.7(7) . . ?
C2 C3 C4 114.7(11) . . ?
C2 C3 C9 122.3(10) . . ?
C4 C3 C9 122.8(11) . . ?
C1 C2 C3 123.9(11) . . ?
C1 C2 C8 119.6(10) . . ?
C3 C2 C8 116.5(10) . . ?
C6 C1 C2 121.4(13) . . ?
C6 C1 C7 119.4(12) . . ?
C2 C1 C7 119.2(11) . . ?
C1 C6 C5 118.7(15) . . ?
C1 C6 C12 123.6(16) . . ?
C5 C6 C12 117.7(17) . . ?
C33 N5 C39 122.3(11) . . ?
C33 N5 C12 111.2(9) . . ?
C39 N5 C12 126.5(10) . . ?
N5 C33 C34 118.4(10) . . ?
C6 C5 C4 123.2(15) . . ?
C6 C5 C11 125.5(17) . . ?
C4 C5 C11 111.2(16) . . ?
C6 C12 N5 112.5(9) . . ?
C36 C35 C34 123.8(11) . . ?
C36 C35 C40 124.5(11) . . ?
C34 C35 C40 110.9(10) . . ?
C35 C34 C33 114.1(10) . . ?
N5 C39 C36 124.4(13) . . ?
C41 C40 C44 118.5(12) . . ?
C41 C40 C35 126.2(11) . . ?
C44 C40 C35 115.1(11) . . ?
C40 C41 C42 121.1(11) . . ?
N6 C42 C41 116.8(11) . . ?
C40 C44 C43 125.9(14) . . ?
C42 N6 C43 129.3(12) . . ?
C42 N6 Pd1 113.8(10) . 11_565 ?
C43 N6 Pd1 116.9(9) . 11_565 ?
N6 C43 C44 108.1(13) . . ?
N4 C30 C29 126.1(14) . . ?
C35 C36 C39 113.9(12) . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.045

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 -0.001 -0.015 19096 7203 ' '
_platon_squeeze_details          
;
;

