# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_c2
_database_code_depnum_ccdc_archive 'CCDC 1048711'
_audit_update_record             
;
2015-08-30 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H104 N17 O7 Pd2'
_chemical_formula_weight         2205.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   13.7980(14)
_cell_length_b                   32.546(4)
_cell_length_c                   13.7267(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.330(10)
_cell_angle_gamma                90
_cell_volume                     6064.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             2278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.871
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12514
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         73.628
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9026
_reflns_number_gt                6584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.994

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.55(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9026
_refine_ls_number_parameters     685
_refine_ls_number_restraints     2331
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.3275
_refine_ls_wR_factor_gt          0.2797
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.169
_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 0.5000 0.38829(5) 0.0000 0.0582(5) Uani 1 2 d S T P . .
Pd2 Pd 0.5000 0.18067(5) 0.0000 0.0582(5) Uani 1 2 d S T P . .
N1_1 N 0.6009(14) 0.3875(5) 0.1257(13) 0.106(6) Uani 1 1 d D U . . .
N2_1 N 0.6647(13) 0.3704(5) 0.2793(10) 0.099(5) Uani 1 1 d D U . . .
N3_1 N 0.4263(14) 0.1795(5) 0.1121(12) 0.087(5) Uani 1 1 d D U . . .
N4_1 N 0.3980(10) 0.1960(5) 0.2635(9) 0.087(4) Uani 1 1 d D U . . .
C1_1 C 0.6056(12) 0.3586(6) 0.1965(11) 0.088(5) Uani 1 1 d D U . . .
H1_1 H 0.5721 0.3336 0.1887 0.106 Uiso 1 1 calc R U . . .
C2_1 C 0.662(2) 0.4198(6) 0.1634(15) 0.105(8) Uani 1 1 d D U . . .
C3_1 C 0.668(2) 0.4595(6) 0.132(2) 0.137(10) Uani 1 1 d D U . . .
H3_1 H 0.6252 0.4708 0.0786 0.165 Uiso 1 1 calc R U . . .
C4_1 C 0.748(3) 0.4813(11) 0.187(2) 0.175(13) Uani 1 1 d D U . . .
H4_1 H 0.7795 0.5013 0.1560 0.210 Uiso 1 1 calc R U . . .
C5_1 C 0.779(2) 0.4734(9) 0.286(2) 0.128(9) Uani 1 1 d D U . . .
H5_1 H 0.8035 0.4945 0.3296 0.154 Uiso 1 1 calc R U . . .
C6_1 C 0.773(2) 0.4336(8) 0.321(2) 0.141(10) Uani 1 1 d D U . . .
H6_1 H 0.8111 0.4243 0.3798 0.169 Uiso 1 1 calc R U . . .
C7_1 C 0.7056(19) 0.4089(7) 0.2595(13) 0.111(7) Uani 1 1 d D U . . .
C8_1 C 0.691(2) 0.3501(9) 0.3805(12) 0.135(8) Uani 1 1 d D U . . .
H8A_1 H 0.6876 0.3698 0.4329 0.162 Uiso 1 1 calc R U . . .
H8B_1 H 0.7572 0.3388 0.3900 0.162 Uiso 1 1 calc R U . . .
C9_1 C 0.6118(14) 0.3148(5) 0.3799(7) 0.095(4) Uani 1 1 d D U . . .
C10_1 C 0.5122(14) 0.3235(5) 0.3734(9) 0.097(4) Uani 1 1 d D U . . .
C11_1 C 0.4401(13) 0.2923(5) 0.3700(12) 0.098(4) Uani 1 1 d D U . . .
C12_1 C 0.4705(14) 0.2517(6) 0.3725(15) 0.095(4) Uani 1 1 d D U . . .
C13_1 C 0.5717(14) 0.2420(5) 0.3838(18) 0.101(5) Uani 1 1 d D U . . .
C14_1 C 0.6408(14) 0.2736(5) 0.3856(15) 0.102(5) Uani 1 1 d D U . . .
C15_1 C 0.7397(17) 0.2611(9) 0.3992(18) 0.129(7) Uani 1 1 d D U . . .
H15_1 H 0.7886 0.2809 0.4017 0.154 Uiso 1 1 calc R U . . .
C16_1 C 0.766(3) 0.2204(9) 0.409(3) 0.159(10) Uani 1 1 d D U . . .
H16_1 H 0.8329 0.2138 0.4200 0.191 Uiso 1 1 calc R U . . .
C17_1 C 0.698(2) 0.1883(11) 0.404(2) 0.151(9) Uani 1 1 d D U . . .
H17_1 H 0.7163 0.1608 0.4083 0.181 Uiso 1 1 calc R U . . .
C18_1 C 0.601(2) 0.2005(7) 0.3906(16) 0.122(7) Uani 1 1 d D U . . .
H18_1 H 0.5523 0.1804 0.3862 0.147 Uiso 1 1 calc R U . . .
C19_1 C 0.3411(16) 0.3040(8) 0.3650(14) 0.122(6) Uani 1 1 d D U . . .
H19_1 H 0.2929 0.2837 0.3605 0.146 Uiso 1 1 calc R U . . .
C20_1 C 0.314(2) 0.3449(8) 0.367(2) 0.149(9) Uani 1 1 d D U . . .
H20_1 H 0.2482 0.3521 0.3649 0.179 Uiso 1 1 calc R U . . .
C21_1 C 0.386(2) 0.3745(10) 0.3707(18) 0.144(9) Uani 1 1 d D U . . .
H21_1 H 0.3674 0.4021 0.3698 0.173 Uiso 1 1 calc R U . . .
C22_1 C 0.484(2) 0.3650(7) 0.3762(14) 0.123(6) Uani 1 1 d D U . . .
H22_1 H 0.5312 0.3857 0.3817 0.148 Uiso 1 1 calc R U . . .
C23_1 C 0.3930(17) 0.2162(8) 0.3626(13) 0.124(7) Uani 1 1 d D U . . .
H23A_1 H 0.4095 0.1967 0.4164 0.149 Uiso 1 1 calc R U . . .
H23B_1 H 0.3275 0.2270 0.3632 0.149 Uiso 1 1 calc R U . . .
C24_1 C 0.4400(14) 0.2068(6) 0.1872(11) 0.079(4) Uani 1 1 d D U . . .
H24_1 H 0.4755 0.2310 0.1858 0.094 Uiso 1 1 calc R U . . .
C25_1 C 0.3521(19) 0.1582(6) 0.2356(14) 0.099(6) Uani 1 1 d D U . . .
C26_1 C 0.287(2) 0.1340(8) 0.2856(19) 0.122(8) Uani 1 1 d D U . . .
H26_1 H 0.2662 0.1424 0.3432 0.147 Uiso 1 1 calc R U . . .
C27_1 C 0.260(3) 0.0974(8) 0.2383(19) 0.133(10) Uani 1 1 d D U . . .
H27_1 H 0.2195 0.0797 0.2661 0.159 Uiso 1 1 calc R U . . .
C28_1 C 0.290(3) 0.0855(8) 0.151(2) 0.132(9) Uani 1 1 d D U . . .
H28_1 H 0.2730 0.0592 0.1276 0.158 Uiso 1 1 calc R U . . .
C29_1 C 0.342(2) 0.1096(6) 0.0982(17) 0.103(6) Uani 1 1 d D U . . .
H29_1 H 0.3591 0.1012 0.0387 0.123 Uiso 1 1 calc R U . . .
C30_1 C 0.3674(19) 0.1474(5) 0.1398(14) 0.088(5) Uani 1 1 d D U . . .
N1_2 N 0.6099(13) 0.3881(5) -0.0766(13) 0.098(5) Uani 1 1 d D U . . .
N2_2 N 0.7586(10) 0.3726(5) -0.1067(13) 0.099(4) Uani 1 1 d D U . . .
N3_2 N 0.6239(13) 0.1792(6) 0.1003(14) 0.105(6) Uani 1 1 d D U . . .
N4_2 N 0.7839(10) 0.1962(6) 0.1546(13) 0.109(5) Uani 1 1 d D U . . .
C1_2 C 0.6841(11) 0.3613(6) -0.0627(12) 0.088(4) Uani 1 1 d D U . . .
H1_2 H 0.6840 0.3372 -0.0262 0.105 Uiso 1 1 calc R U . . .
C2_2 C 0.6348(13) 0.4195(5) -0.1365(13) 0.076(4) Uani 1 1 d D U . . .
C3_2 C 0.594(2) 0.4573(6) -0.1603(18) 0.109(6) Uani 1 1 d D U . . .
H3_2 H 0.5403 0.4667 -0.1351 0.131 Uiso 1 1 calc R U . . .
C4_2 C 0.639(2) 0.4807(8) -0.224(2) 0.133(8) Uani 1 1 d D U . . .
H4_2 H 0.6068 0.5044 -0.2507 0.159 Uiso 1 1 calc R U . . .
C5_2 C 0.728(2) 0.4704(9) -0.249(2) 0.124(8) Uani 1 1 d D U . . .
H5_2 H 0.7546 0.4871 -0.2928 0.149 Uiso 1 1 calc R U . . .
C6_2 C 0.7775(18) 0.4357(7) -0.2112(16) 0.109(6) Uani 1 1 d D U . . .
H6_2 H 0.8401 0.4294 -0.2229 0.131 Uiso 1 1 calc R U . . .
C7_2 C 0.7282(12) 0.4105(6) -0.1541(12) 0.090(4) Uani 1 1 d D U . . .
C8_2 C 0.8596(13) 0.3542(9) -0.107(2) 0.129(7) Uani 1 1 d D U . . .
H8A_2 H 0.9108 0.3743 -0.0859 0.155 Uiso 1 1 calc R U . . .
H8B_2 H 0.8649 0.3450 -0.1734 0.155 Uiso 1 1 calc R U . . .
C9_2 C 0.8691(8) 0.3172(7) -0.0341(15) 0.115(5) Uani 1 1 d D U . . .
C10_2 C 0.8799(10) 0.3237(7) 0.0678(15) 0.123(6) Uani 1 1 d D U . . .
C11_2 C 0.8862(13) 0.2912(7) 0.1347(13) 0.118(5) Uani 1 1 d D U . . .
C12_2 C 0.8853(14) 0.2509(7) 0.1010(16) 0.121(5) Uani 1 1 d D U . . .
C13_2 C 0.8765(13) 0.2439(7) -0.0002(16) 0.115(5) Uani 1 1 d D U . . .
C14_2 C 0.8680(12) 0.2769(7) -0.0680(15) 0.121(5) Uani 1 1 d D U . . .
C15_2 C 0.8559(15) 0.2650(10) -0.1680(18) 0.147(8) Uani 1 1 d D U . . .
H15_2 H 0.8465 0.2854 -0.2163 0.176 Uiso 1 1 calc R U . . .
C16_2 C 0.857(2) 0.2244(11) -0.198(3) 0.181(11) Uani 1 1 d D U . . .
H16_2 H 0.8507 0.2188 -0.2654 0.217 Uiso 1 1 calc R U . . .
C17_2 C 0.868(3) 0.1913(12) -0.132(3) 0.187(12) Uani 1 1 d D U . . .
H17_2 H 0.8706 0.1641 -0.1516 0.224 Uiso 1 1 calc R U . . .
C18_2 C 0.8744(16) 0.2028(8) -0.032(3) 0.154(8) Uani 1 1 d D U . . .
H18_2 H 0.8775 0.1822 0.0156 0.185 Uiso 1 1 calc R U . . .
C19_2 C 0.9073(19) 0.3000(11) 0.2364(15) 0.150(9) Uani 1 1 d D U . . .
H19_2 H 0.9223 0.2787 0.2819 0.180 Uiso 1 1 calc R U . . .
C20_2 C 0.906(3) 0.3401(11) 0.269(2) 0.172(11) Uani 1 1 d D U . . .
H20_2 H 0.9197 0.3463 0.3364 0.207 Uiso 1 1 calc R U . . .
C21_2 C 0.883(3) 0.3708(12) 0.198(2) 0.195(13) Uani 1 1 d D U . . .
H21_2 H 0.8621 0.3963 0.2168 0.234 Uiso 1 1 calc R U . . .
C22_2 C 0.8921(18) 0.3643(8) 0.101(2) 0.138(7) Uani 1 1 d D U . . .
H22_2 H 0.9052 0.3855 0.0600 0.165 Uiso 1 1 calc R U . . .
C23_2 C 0.8877(15) 0.2148(10) 0.181(2) 0.156(9) Uani 1 1 d D U . . .
H23A_2 H 0.9379 0.1947 0.1747 0.187 Uiso 1 1 calc R U . . .
H23B_2 H 0.8997 0.2257 0.2479 0.187 Uiso 1 1 calc R U . . .
C24_2 C 0.6987(10) 0.2061(6) 0.0982(16) 0.089(5) Uani 1 1 d D U . . .
H24_2 H 0.6907 0.2298 0.0597 0.107 Uiso 1 1 calc R U . . .
C25_2 C 0.7627(11) 0.1575(6) 0.1944(15) 0.093(5) Uani 1 1 d D U . . .
C26_2 C 0.8341(18) 0.1319(8) 0.2561(18) 0.126(7) Uani 1 1 d D U . . .
H26_2 H 0.8991 0.1393 0.2797 0.151 Uiso 1 1 calc R U . . .
C27_2 C 0.7927(19) 0.0949(8) 0.275(2) 0.129(8) Uani 1 1 d D U . . .
H27_2 H 0.8308 0.0762 0.3169 0.154 Uiso 1 1 calc R U . . .
C28_2 C 0.698(2) 0.0843(7) 0.235(2) 0.143(10) Uani 1 1 d D U . . .
H28_2 H 0.6788 0.0576 0.2475 0.172 Uiso 1 1 calc R U . . .
C29_2 C 0.6265(18) 0.1083(6) 0.179(2) 0.113(7) Uani 1 1 d D U . . .
H29_2 H 0.5616 0.1002 0.1572 0.136 Uiso 1 1 calc R U . . .
C30_2 C 0.6650(11) 0.1462(5) 0.1602(13) 0.075(4) Uani 1 1 d D U . . .
N1_3 N 0.5000 0.2823(6) 0.0000 0.052(3) Uiso 1 2 d DS . P . .
O1A_3 O 0.504(6) 0.2794(17) 0.091(2) 0.065(11) Uiso 0.244(17) 1 d D . P A 1
O2A_3 O 0.418(3) 0.2797(14) -0.059(5) 0.045(8) Uiso 0.244(17) 1 d D . P A 1
O3A_3 O 0.577(3) 0.2871(19) -0.037(5) 0.051(8) Uiso 0.244(17) 1 d D . P A 1
O1B_3 O 0.541(5) 0.2871(19) -0.075(4) 0.056(8) Uiso 0.256(17) 1 d D . P A 2
O2B_3 O 0.4084(19) 0.2779(14) -0.011(6) 0.058(10) Uiso 0.256(17) 1 d D . P A 2
O3B_3 O 0.553(5) 0.2785(13) 0.086(3) 0.050(9) Uiso 0.256(17) 1 d D . P A 2
O1_4 O 0.5000 0.5258(16) 0.0000 0.25(2) Uiso 1 2 d DS U P . .
O2_4 O 0.5000 0.6093(13) 0.0000 0.167(16) Uiso 1 2 d DS U P . .
C1A_4 C 0.411(3) 0.5453(14) 0.013(8) 0.19(2) Uiso 0.55(7) 1 d D U P B 1
H1AA_4 H 0.3783 0.5294 0.0580 0.226 Uiso 0.55(7) 1 calc R U P B 1
H1AB_4 H 0.3663 0.5481 -0.0495 0.226 Uiso 0.55(7) 1 calc R U P B 1
C2A_4 C 0.441(5) 0.5867(13) 0.057(5) 0.132(17) Uiso 0.55(7) 1 d D U P B 1
H2AA_4 H 0.3818 0.6024 0.0608 0.158 Uiso 0.55(7) 1 calc R U P B 1
H2AB_4 H 0.4770 0.5831 0.1235 0.158 Uiso 0.55(7) 1 calc R U P B 1
C1B_4 C 0.451(5) 0.5499(14) 0.066(5) 0.125(18) Uiso 0.45(7) 1 d D U P B 2
H1BA_4 H 0.4468 0.5341 0.1247 0.150 Uiso 0.45(7) 1 calc R U P B 2
H1BB_4 H 0.3849 0.5567 0.0329 0.150 Uiso 0.45(7) 1 calc R U P B 2
C2B_4 C 0.509(7) 0.5890(15) 0.094(3) 0.15(2) Uiso 0.45(7) 1 d D U P B 2
H2BA_4 H 0.4791 0.6051 0.1409 0.179 Uiso 0.45(7) 1 calc R U P B 2
H2BB_4 H 0.5767 0.5832 0.1228 0.179 Uiso 0.45(7) 1 calc R U P B 2
O1_5 O 0.5000 -0.0436(16) 0.0000 0.20(2) Uiso 1 2 d DS U P . .
C1_5 C 0.525(5) -0.0257(12) -0.092(3) 0.22(2) Uiso 1 1 d D U . . .
H1A_5 H 0.4977 -0.0425 -0.1482 0.264 Uiso 1 1 calc R U . . .
H1B_5 H 0.5957 -0.0244 -0.0868 0.264 Uiso 1 1 calc R U . . .
O2_5 O 0.5000 0.0345(11) 0.0000 0.146(11) Uiso 1 2 d DS U P . .
C2_5 C 0.481(4) 0.0171(12) -0.103(2) 0.200(18) Uiso 1 1 d D U . . .
H2A_5 H 0.5130 0.0336 -0.1471 0.240 Uiso 1 1 calc R U . . .
H2B_5 H 0.4109 0.0160 -0.1293 0.240 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1_2 1.994(14) . ?
Pd1 N1_2 1.994(14) 2_655 ?
Pd1 N1_1 2.013(16) 2_655 ?
Pd1 N1_1 2.013(16) . ?
Pd2 N3_1 1.991(14) 2_655 ?
Pd2 N3_1 1.991(14) . ?
Pd2 N3_2 1.995(13) . ?
Pd2 N3_2 1.995(13) 2_655 ?
N1_1 C1_1 1.346(17) . ?
N1_1 C2_1 1.387(16) . ?
N2_1 C1_1 1.332(16) . ?
N2_1 C7_1 1.419(17) . ?
N2_1 C8_1 1.522(18) . ?
N3_1 C24_1 1.349(16) . ?
N3_1 C30_1 1.418(16) . ?
N4_1 C24_1 1.332(16) . ?
N4_1 C25_1 1.406(17) . ?
N4_1 C23_1 1.524(19) . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.373(16) . ?
C2_1 C7_1 1.396(16) . ?
C3_1 C4_1 1.406(17) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.381(17) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.386(17) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.397(16) . ?
C6_1 H6_1 0.9300 . ?
C8_1 C9_1 1.59(3) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8B_1 0.9700 . ?
C9_1 C10_1 1.391(15) . ?
C9_1 C14_1 1.396(16) . ?
C10_1 C22_1 1.407(16) . ?
C10_1 C11_1 1.418(15) . ?
C11_1 C12_1 1.384(15) . ?
C11_1 C19_1 1.407(16) . ?
C12_1 C13_1 1.414(15) . ?
C12_1 C23_1 1.56(3) . ?
C13_1 C14_1 1.401(15) . ?
C13_1 C18_1 1.407(16) . ?
C14_1 C15_1 1.403(16) . ?
C15_1 C16_1 1.374(17) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.403(17) . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.374(17) . ?
C17_1 H17_1 0.9300 . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.385(17) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.381(17) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.381(17) . ?
C21_1 H21_1 0.9300 . ?
C22_1 H22_1 0.9300 . ?
C23_1 H23A_1 0.9700 . ?
C23_1 H23B_1 0.9700 . ?
C24_1 H24_1 0.9300 . ?
C25_1 C30_1 1.413(15) . ?
C25_1 C26_1 1.45(2) . ?
C26_1 C27_1 1.376(17) . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.386(17) . ?
C27_1 H27_1 0.9300 . ?
C28_1 C29_1 1.362(16) . ?
C28_1 H28_1 0.9300 . ?
C29_1 C30_1 1.374(16) . ?
C29_1 H29_1 0.9300 . ?
N1_2 C1_2 1.333(17) . ?
N1_2 C2_2 1.393(16) . ?
N2_2 C1_2 1.334(16) . ?
N2_2 C7_2 1.422(17) . ?
N2_2 C8_2 1.518(18) . ?
N3_2 C24_2 1.355(17) . ?
N3_2 C30_2 1.410(16) . ?
N4_2 C24_2 1.326(16) . ?
N4_2 C25_2 1.424(17) . ?
N4_2 C23_2 1.538(19) . ?
C1_2 H1_2 0.9300 . ?
C2_2 C3_2 1.365(16) . ?
C2_2 C7_2 1.385(15) . ?
C3_2 C4_2 1.380(16) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.380(17) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.377(17) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.393(15) . ?
C6_2 H6_2 0.9300 . ?
C8_2 C9_2 1.56(3) . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8B_2 0.9700 . ?
C9_2 C14_2 1.390(16) . ?
C9_2 C10_2 1.395(16) . ?
C10_2 C11_2 1.393(16) . ?
C10_2 C22_2 1.398(17) . ?
C11_2 C12_2 1.392(16) . ?
C11_2 C19_2 1.403(16) . ?
C12_2 C13_2 1.391(16) . ?
C12_2 C23_2 1.60(3) . ?
C13_2 C18_2 1.404(16) . ?
C13_2 C14_2 1.413(16) . ?
C14_2 C15_2 1.407(16) . ?
C15_2 C16_2 1.387(17) . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.402(17) . ?
C16_2 H16_2 0.9300 . ?
C17_2 C18_2 1.408(17) . ?
C17_2 H17_2 0.9300 . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.381(17) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.393(17) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.377(17) . ?
C21_2 H21_2 0.9300 . ?
C22_2 H22_2 0.9300 . ?
C23_2 H23A_2 0.9700 . ?
C23_2 H23B_2 0.9700 . ?
C24_2 H24_2 0.9300 . ?
C25_2 C30_2 1.394(15) . ?
C25_2 C26_2 1.44(2) . ?
C26_2 C27_2 1.378(17) . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.373(17) . ?
C27_2 H27_2 0.9300 . ?
C28_2 C29_2 1.376(16) . ?
C28_2 H28_2 0.9300 . ?
C29_2 C30_2 1.386(16) . ?
C29_2 H29_2 0.9300 . ?
N1_3 O1A_3 1.25(3) 2_655 ?
N1_3 O1A_3 1.25(3) . ?
N1_3 O2B_3 1.25(3) 2_655 ?
N1_3 O2B_3 1.25(3) . ?
N1_3 O3A_3 1.27(2) . ?
N1_3 O3A_3 1.27(2) 2_655 ?
N1_3 O2A_3 1.27(2) 2_655 ?
N1_3 O2A_3 1.27(2) . ?
N1_3 O1B_3 1.27(2) 2_655 ?
N1_3 O1B_3 1.27(3) . ?
N1_3 O3B_3 1.28(2) 2_655 ?
N1_3 O3B_3 1.28(2) . ?
O1A_3 O2A_3 1.24(4) 2_655 ?
O1A_3 O3A_3 1.25(5) 2_655 ?
O2A_3 O1A_3 1.24(4) 2_655 ?
O2A_3 O3A_3 1.33(4) 2_655 ?
O3A_3 O1A_3 1.25(5) 2_655 ?
O3A_3 O2A_3 1.33(4) 2_655 ?
O1B_3 O2B_3 1.30(5) 2_655 ?
O1B_3 O3B_3 1.31(4) 2_655 ?
O2B_3 O3B_3 1.24(4) 2_655 ?
O2B_3 O1B_3 1.30(5) 2_655 ?
O3B_3 O2B_3 1.24(4) 2_655 ?
O3B_3 O1B_3 1.31(4) 2_655 ?
O1_4 C1A_4 1.42(3) . ?
O1_4 C1A_4 1.42(3) 2_655 ?
O1_4 C1B_4 1.45(2) 2_655 ?
O1_4 C1B_4 1.45(2) . ?
O2_4 C2A_4 1.43(2) 2_655 ?
O2_4 C2A_4 1.43(2) . ?
O2_4 C2B_4 1.44(3) 2_655 ?
O2_4 C2B_4 1.44(3) . ?
C1A_4 C2A_4 1.50(2) . ?
C1A_4 H1AA_4 0.9700 . ?
C1A_4 H1AB_4 0.9700 . ?
C2A_4 H2AA_4 0.9700 . ?
C2A_4 H2AB_4 0.9700 . ?
C1B_4 C2B_4 1.51(2) . ?
C1B_4 H1BA_4 0.9700 . ?
C1B_4 H1BB_4 0.9700 . ?
C2B_4 H2BA_4 0.9700 . ?
C2B_4 H2BB_4 0.9700 . ?
O1_5 C1_5 1.48(2) . ?
O1_5 C1_5 1.48(2) 2_655 ?
C1_5 C2_5 1.51(2) . ?
C1_5 H1A_5 0.9700 . ?
C1_5 H1B_5 0.9700 . ?
O2_5 C2_5 1.50(2) . ?
O2_5 C2_5 1.50(2) 2_655 ?
C2_5 H2A_5 0.9700 . ?
C2_5 H2B_5 0.9700 . ?

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_2 Pd1 N1_2 179.6(10) . 2_655 ?
N1_2 Pd1 N1_1 91.3(8) . 2_655 ?
N1_2 Pd1 N1_1 88.7(8) 2_655 2_655 ?
N1_2 Pd1 N1_1 88.7(8) . . ?
N1_2 Pd1 N1_1 91.3(8) 2_655 . ?
N1_1 Pd1 N1_1 178.5(10) 2_655 . ?
N3_1 Pd2 N3_1 177.8(10) 2_655 . ?
N3_1 Pd2 N3_2 92.3(9) 2_655 . ?
N3_1 Pd2 N3_2 87.7(9) . . ?
N3_1 Pd2 N3_2 87.7(9) 2_655 2_655 ?
N3_1 Pd2 N3_2 92.3(9) . 2_655 ?
N3_2 Pd2 N3_2 177.3(11) . 2_655 ?
C1_1 N1_1 C2_1 108.2(15) . . ?
C1_1 N1_1 Pd1 124.4(13) . . ?
C2_1 N1_1 Pd1 126.1(13) . . ?
C1_1 N2_1 C7_1 107.2(14) . . ?
C1_1 N2_1 C8_1 131.5(17) . . ?
C7_1 N2_1 C8_1 121.3(15) . . ?
C24_1 N3_1 C30_1 106.8(13) . . ?
C24_1 N3_1 Pd2 123.9(12) . . ?
C30_1 N3_1 Pd2 128.2(12) . . ?
C24_1 N4_1 C25_1 104.7(13) . . ?
C24_1 N4_1 C23_1 133.2(16) . . ?
C25_1 N4_1 C23_1 122.1(15) . . ?
N2_1 C1_1 N1_1 110.9(16) . . ?
N2_1 C1_1 H1_1 124.6 . . ?
N1_1 C1_1 H1_1 124.6 . . ?
C3_1 C2_1 N1_1 131.8(17) . . ?
C3_1 C2_1 C7_1 119.9(18) . . ?
N1_1 C2_1 C7_1 106.9(14) . . ?
C2_1 C3_1 C4_1 113(2) . . ?
C2_1 C3_1 H3_1 123.4 . . ?
C4_1 C3_1 H3_1 123.4 . . ?
C5_1 C4_1 C3_1 121(3) . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C4_1 C5_1 C6_1 119(3) . . ?
C4_1 C5_1 H5_1 120.5 . . ?
C6_1 C5_1 H5_1 120.5 . . ?
C5_1 C6_1 C7_1 114(2) . . ?
C5_1 C6_1 H6_1 123.1 . . ?
C7_1 C6_1 H6_1 123.1 . . ?
C2_1 C7_1 C6_1 123.7(18) . . ?
C2_1 C7_1 N2_1 106.6(14) . . ?
C6_1 C7_1 N2_1 129.7(18) . . ?
N2_1 C8_1 C9_1 104.9(13) . . ?
N2_1 C8_1 H8A_1 110.8 . . ?
C9_1 C8_1 H8A_1 110.8 . . ?
N2_1 C8_1 H8B_1 110.8 . . ?
C9_1 C8_1 H8B_1 110.8 . . ?
H8A_1 C8_1 H8B_1 108.8 . . ?
C10_1 C9_1 C14_1 118.1(17) . . ?
C10_1 C9_1 C8_1 121.6(18) . . ?
C14_1 C9_1 C8_1 120.3(18) . . ?
C9_1 C10_1 C22_1 118.0(19) . . ?
C9_1 C10_1 C11_1 122.4(15) . . ?
C22_1 C10_1 C11_1 119.6(18) . . ?
C12_1 C11_1 C19_1 123.1(18) . . ?
C12_1 C11_1 C10_1 118.4(15) . . ?
C19_1 C11_1 C10_1 118.5(18) . . ?
C11_1 C12_1 C13_1 120.4(17) . . ?
C11_1 C12_1 C23_1 120.2(17) . . ?
C13_1 C12_1 C23_1 119.4(17) . . ?
C14_1 C13_1 C18_1 121.3(19) . . ?
C14_1 C13_1 C12_1 119.5(16) . . ?
C18_1 C13_1 C12_1 119.2(19) . . ?
C9_1 C14_1 C13_1 121.1(16) . . ?
C9_1 C14_1 C15_1 123.3(19) . . ?
C13_1 C14_1 C15_1 115.5(18) . . ?
C16_1 C15_1 C14_1 122(3) . . ?
C16_1 C15_1 H15_1 119.0 . . ?
C14_1 C15_1 H15_1 119.0 . . ?
C15_1 C16_1 C17_1 123(3) . . ?
C15_1 C16_1 H16_1 118.4 . . ?
C17_1 C16_1 H16_1 118.4 . . ?
C18_1 C17_1 C16_1 115(3) . . ?
C18_1 C17_1 H17_1 122.5 . . ?
C16_1 C17_1 H17_1 122.5 . . ?
C17_1 C18_1 C13_1 123(3) . . ?
C17_1 C18_1 H18_1 118.5 . . ?
C13_1 C18_1 H18_1 118.5 . . ?
C20_1 C19_1 C11_1 122(2) . . ?
C20_1 C19_1 H19_1 119.2 . . ?
C11_1 C19_1 H19_1 119.2 . . ?
C21_1 C20_1 C19_1 118(3) . . ?
C21_1 C20_1 H20_1 120.8 . . ?
C19_1 C20_1 H20_1 120.8 . . ?
C20_1 C21_1 C22_1 123(3) . . ?
C20_1 C21_1 H21_1 118.7 . . ?
C22_1 C21_1 H21_1 118.7 . . ?
C21_1 C22_1 C10_1 119(2) . . ?
C21_1 C22_1 H22_1 120.4 . . ?
C10_1 C22_1 H22_1 120.4 . . ?
N4_1 C23_1 C12_1 104.9(16) . . ?
N4_1 C23_1 H23A_1 110.8 . . ?
C12_1 C23_1 H23A_1 110.8 . . ?
N4_1 C23_1 H23B_1 110.8 . . ?
C12_1 C23_1 H23B_1 110.8 . . ?
H23A_1 C23_1 H23B_1 108.9 . . ?
N4_1 C24_1 N3_1 114.0(15) . . ?
N4_1 C24_1 H24_1 123.0 . . ?
N3_1 C24_1 H24_1 123.0 . . ?
N4_1 C25_1 C30_1 109.7(13) . . ?
N4_1 C25_1 C26_1 129.1(16) . . ?
C30_1 C25_1 C26_1 120.8(16) . . ?
C27_1 C26_1 C25_1 112.6(19) . . ?
C27_1 C26_1 H26_1 123.7 . . ?
C25_1 C26_1 H26_1 123.7 . . ?
C26_1 C27_1 C28_1 123(2) . . ?
C26_1 C27_1 H27_1 118.3 . . ?
C28_1 C27_1 H27_1 118.3 . . ?
C29_1 C28_1 C27_1 125(2) . . ?
C29_1 C28_1 H28_1 117.7 . . ?
C27_1 C28_1 H28_1 117.7 . . ?
C28_1 C29_1 C30_1 114.3(19) . . ?
C28_1 C29_1 H29_1 122.8 . . ?
C30_1 C29_1 H29_1 122.8 . . ?
C29_1 C30_1 C25_1 122.7(15) . . ?
C29_1 C30_1 N3_1 131.6(16) . . ?
C25_1 C30_1 N3_1 104.7(13) . . ?
C1_2 N1_2 C2_2 107.5(14) . . ?
C1_2 N1_2 Pd1 124.3(12) . . ?
C2_2 N1_2 Pd1 126.9(12) . . ?
C1_2 N2_2 C7_2 105.0(14) . . ?
C1_2 N2_2 C8_2 132.6(17) . . ?
C7_2 N2_2 C8_2 122.3(15) . . ?
C24_2 N3_2 C30_2 106.0(14) . . ?
C24_2 N3_2 Pd2 122.1(12) . . ?
C30_2 N3_2 Pd2 128.7(12) . . ?
C24_2 N4_2 C25_2 102.5(14) . . ?
C24_2 N4_2 C23_2 137.1(18) . . ?
C25_2 N4_2 C23_2 120.4(16) . . ?
N1_2 C1_2 N2_2 112.8(17) . . ?
N1_2 C1_2 H1_2 123.6 . . ?
N2_2 C1_2 H1_2 123.6 . . ?
C3_2 C2_2 C7_2 120.1(16) . . ?
C3_2 C2_2 N1_2 132.0(16) . . ?
C7_2 C2_2 N1_2 106.4(14) . . ?
C2_2 C3_2 C4_2 116(2) . . ?
C2_2 C3_2 H3_2 121.9 . . ?
C4_2 C3_2 H3_2 121.9 . . ?
C5_2 C4_2 C3_2 123(2) . . ?
C5_2 C4_2 H4_2 118.6 . . ?
C3_2 C4_2 H4_2 118.6 . . ?
C6_2 C5_2 C4_2 121(2) . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C7_2 116(2) . . ?
C5_2 C6_2 H6_2 122.0 . . ?
C7_2 C6_2 H6_2 122.0 . . ?
C2_2 C7_2 C6_2 122.4(17) . . ?
C2_2 C7_2 N2_2 108.2(13) . . ?
C6_2 C7_2 N2_2 129.4(17) . . ?
N2_2 C8_2 C9_2 105.7(13) . . ?
N2_2 C8_2 H8A_2 110.6 . . ?
C9_2 C8_2 H8A_2 110.6 . . ?
N2_2 C8_2 H8B_2 110.6 . . ?
C9_2 C8_2 H8B_2 110.6 . . ?
H8A_2 C8_2 H8B_2 108.7 . . ?
C14_2 C9_2 C10_2 118(2) . . ?
C14_2 C9_2 C8_2 121.1(19) . . ?
C10_2 C9_2 C8_2 121(2) . . ?
C11_2 C10_2 C9_2 122.0(19) . . ?
C11_2 C10_2 C22_2 121(2) . . ?
C9_2 C10_2 C22_2 117(2) . . ?
C12_2 C11_2 C10_2 120.0(17) . . ?
C12_2 C11_2 C19_2 121(2) . . ?
C10_2 C11_2 C19_2 119(2) . . ?
C13_2 C12_2 C11_2 119(2) . . ?
C13_2 C12_2 C23_2 124(2) . . ?
C11_2 C12_2 C23_2 117.6(19) . . ?
C12_2 C13_2 C18_2 117(2) . . ?
C12_2 C13_2 C14_2 121.1(19) . . ?
C18_2 C13_2 C14_2 122(2) . . ?
C9_2 C14_2 C15_2 125(2) . . ?
C9_2 C14_2 C13_2 120.1(18) . . ?
C15_2 C14_2 C13_2 114(2) . . ?
C16_2 C15_2 C14_2 123(3) . . ?
C16_2 C15_2 H15_2 118.4 . . ?
C14_2 C15_2 H15_2 118.4 . . ?
C15_2 C16_2 C17_2 123(3) . . ?
C15_2 C16_2 H16_2 118.5 . . ?
C17_2 C16_2 H16_2 118.5 . . ?
C16_2 C17_2 C18_2 114(3) . . ?
C16_2 C17_2 H17_2 122.9 . . ?
C18_2 C17_2 H17_2 122.9 . . ?
C13_2 C18_2 C17_2 123(3) . . ?
C13_2 C18_2 H18_2 118.4 . . ?
C17_2 C18_2 H18_2 118.4 . . ?
C20_2 C19_2 C11_2 120(3) . . ?
C20_2 C19_2 H19_2 119.9 . . ?
C11_2 C19_2 H19_2 119.9 . . ?
C19_2 C20_2 C21_2 118(3) . . ?
C19_2 C20_2 H20_2 121.1 . . ?
C21_2 C20_2 H20_2 121.1 . . ?
C22_2 C21_2 C20_2 121(3) . . ?
C22_2 C21_2 H21_2 119.3 . . ?
C20_2 C21_2 H21_2 119.3 . . ?
C21_2 C22_2 C10_2 116(3) . . ?
C21_2 C22_2 H22_2 122.1 . . ?
C10_2 C22_2 H22_2 122.1 . . ?
N4_2 C23_2 C12_2 102.9(17) . . ?
N4_2 C23_2 H23A_2 111.2 . . ?
C12_2 C23_2 H23A_2 111.2 . . ?
N4_2 C23_2 H23B_2 111.2 . . ?
C12_2 C23_2 H23B_2 111.2 . . ?
H23A_2 C23_2 H23B_2 109.1 . . ?
N4_2 C24_2 N3_2 115.4(16) . . ?
N4_2 C24_2 H24_2 122.3 . . ?
N3_2 C24_2 H24_2 122.3 . . ?
C30_2 C25_2 N4_2 110.9(13) . . ?
C30_2 C25_2 C26_2 124.2(18) . . ?
N4_2 C25_2 C26_2 124.8(17) . . ?
C27_2 C26_2 C25_2 111(2) . . ?
C27_2 C26_2 H26_2 124.6 . . ?
C25_2 C26_2 H26_2 124.6 . . ?
C28_2 C27_2 C26_2 123(2) . . ?
C28_2 C27_2 H27_2 118.6 . . ?
C26_2 C27_2 H27_2 118.6 . . ?
C27_2 C28_2 C29_2 128(2) . . ?
C27_2 C28_2 H28_2 116.0 . . ?
C29_2 C28_2 H28_2 116.0 . . ?
C28_2 C29_2 C30_2 111(2) . . ?
C28_2 C29_2 H29_2 124.7 . . ?
C30_2 C29_2 H29_2 124.7 . . ?
C29_2 C30_2 C25_2 123.5(16) . . ?
C29_2 C30_2 N3_2 131.3(16) . . ?
C25_2 C30_2 N3_2 105.0(13) . . ?
O1A_3 N1_3 O1A_3 171(5) 2_655 . ?
O2B_3 N1_3 O2B_3 167(4) 2_655 . ?
O1A_3 N1_3 O3A_3 59.7(18) 2_655 . ?
O1A_3 N1_3 O3A_3 121.6(15) . . ?
O1A_3 N1_3 O3A_3 121.6(15) 2_655 2_655 ?
O1A_3 N1_3 O3A_3 59.7(18) . 2_655 ?
O3A_3 N1_3 O3A_3 166(5) . 2_655 ?
O1A_3 N1_3 O2A_3 120.2(15) 2_655 2_655 ?
O1A_3 N1_3 O2A_3 59.1(16) . 2_655 ?
O3A_3 N1_3 O2A_3 62.9(15) . 2_655 ?
O3A_3 N1_3 O2A_3 118.2(14) 2_655 2_655 ?
O1A_3 N1_3 O2A_3 59.1(16) 2_655 . ?
O1A_3 N1_3 O2A_3 120.2(15) . . ?
O3A_3 N1_3 O2A_3 118.2(14) . . ?
O3A_3 N1_3 O2A_3 62.9(15) 2_655 . ?
O2A_3 N1_3 O2A_3 172(4) 2_655 . ?
O2B_3 N1_3 O1B_3 120.2(14) 2_655 2_655 ?
O2B_3 N1_3 O1B_3 61.7(17) . 2_655 ?
O2B_3 N1_3 O1B_3 61.7(17) 2_655 . ?
O2B_3 N1_3 O1B_3 120.2(14) . . ?
O1B_3 N1_3 O1B_3 166(5) 2_655 . ?
O2B_3 N1_3 O3B_3 120.1(14) 2_655 2_655 ?
O2B_3 N1_3 O3B_3 58.4(15) . 2_655 ?
O1B_3 N1_3 O3B_3 119.4(14) 2_655 2_655 ?
O1B_3 N1_3 O3B_3 62.1(16) . 2_655 ?
O2B_3 N1_3 O3B_3 58.4(15) 2_655 . ?
O2B_3 N1_3 O3B_3 120.1(14) . . ?
O1B_3 N1_3 O3B_3 62.1(16) 2_655 . ?
O1B_3 N1_3 O3B_3 119.4(14) . . ?
O3B_3 N1_3 O3B_3 169(4) 2_655 . ?
O2A_3 O1A_3 N1_3 61.4(12) 2_655 . ?
O2A_3 O1A_3 O3A_3 122(2) 2_655 2_655 ?
N1_3 O1A_3 O3A_3 61.0(13) . 2_655 ?
O1A_3 O2A_3 N1_3 59.5(12) 2_655 . ?
O1A_3 O2A_3 O3A_3 118(2) 2_655 2_655 ?
N1_3 O2A_3 O3A_3 58.5(11) . 2_655 ?
O1A_3 O3A_3 N1_3 59.3(13) 2_655 . ?
O1A_3 O3A_3 O2A_3 116(3) 2_655 2_655 ?
N1_3 O3A_3 O2A_3 58.7(11) . 2_655 ?
N1_3 O1B_3 O2B_3 58.5(12) . 2_655 ?
N1_3 O1B_3 O3B_3 59.1(11) . 2_655 ?
O2B_3 O1B_3 O3B_3 114(3) 2_655 2_655 ?
O3B_3 O2B_3 N1_3 61.7(12) 2_655 . ?
O3B_3 O2B_3 O1B_3 121(2) 2_655 2_655 ?
N1_3 O2B_3 O1B_3 59.9(12) . 2_655 ?
O2B_3 O3B_3 N1_3 59.9(11) 2_655 . ?
O2B_3 O3B_3 O1B_3 118(2) 2_655 2_655 ?
N1_3 O3B_3 O1B_3 58.8(11) . 2_655 ?
C1A_4 O1_4 C1A_4 127(5) . 2_655 ?
C1B_4 O1_4 C1B_4 114(5) 2_655 . ?
C2A_4 O2_4 C2A_4 118(5) 2_655 . ?
C2B_4 O2_4 C2B_4 125(5) 2_655 . ?
O1_4 C1A_4 C2A_4 106(3) . . ?
O1_4 C1A_4 H1AA_4 110.6 . . ?
C2A_4 C1A_4 H1AA_4 110.6 . . ?
O1_4 C1A_4 H1AB_4 110.6 . . ?
C2A_4 C1A_4 H1AB_4 110.6 . . ?
H1AA_4 C1A_4 H1AB_4 108.8 . . ?
O2_4 C2A_4 C1A_4 113(3) . . ?
O2_4 C2A_4 H2AA_4 109.0 . . ?
C1A_4 C2A_4 H2AA_4 109.0 . . ?
O2_4 C2A_4 H2AB_4 109.0 . . ?
C1A_4 C2A_4 H2AB_4 109.0 . . ?
H2AA_4 C2A_4 H2AB_4 107.8 . . ?
O1_4 C1B_4 C2B_4 110(3) . . ?
O1_4 C1B_4 H1BA_4 109.7 . . ?
C2B_4 C1B_4 H1BA_4 109.7 . . ?
O1_4 C1B_4 H1BB_4 109.7 . . ?
C2B_4 C1B_4 H1BB_4 109.7 . . ?
H1BA_4 C1B_4 H1BB_4 108.2 . . ?
O2_4 C2B_4 C1B_4 101(3) . . ?
O2_4 C2B_4 H2BA_4 111.5 . . ?
C1B_4 C2B_4 H2BA_4 111.5 . . ?
O2_4 C2B_4 H2BB_4 111.5 . . ?
C1B_4 C2B_4 H2BB_4 111.5 . . ?
H2BA_4 C2B_4 H2BB_4 109.3 . . ?
C1_5 O1_5 C1_5 134(5) . 2_655 ?
O1_5 C1_5 C2_5 108(3) . . ?
O1_5 C1_5 H1A_5 110.2 . . ?
C2_5 C1_5 H1A_5 110.2 . . ?
O1_5 C1_5 H1B_5 110.2 . . ?
C2_5 C1_5 H1B_5 110.2 . . ?
H1A_5 C1_5 H1B_5 108.5 . . ?
C2_5 O2_5 C2_5 136(4) . 2_655 ?
O2_5 C2_5 C1_5 104(3) . . ?
O2_5 C2_5 H2A_5 110.9 . . ?
C1_5 C2_5 H2A_5 110.9 . . ?
O2_5 C2_5 H2B_5 110.9 . . ?
C1_5 C2_5 H2B_5 110.9 . . ?
H2A_5 C2_5 H2B_5 108.9 . . ?

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
C7_1 N2_1 C1_1 N1_1 -3.3(15) . . . . ?
C8_1 N2_1 C1_1 N1_1 177(2) . . . . ?
C2_1 N1_1 C1_1 N2_1 1.1(17) . . . . ?
Pd1 N1_1 C1_1 N2_1 -166.4(15) . . . . ?
C1_1 N1_1 C2_1 C3_1 -165(3) . . . . ?
Pd1 N1_1 C2_1 C3_1 3(5) . . . . ?
C1_1 N1_1 C2_1 C7_1 2(3) . . . . ?
Pd1 N1_1 C2_1 C7_1 169(2) . . . . ?
N1_1 C2_1 C3_1 C4_1 -174(3) . . . . ?
C7_1 C2_1 C3_1 C4_1 21(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -32(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 34(6) . . . . ?
C4_1 C5_1 C6_1 C7_1 -22(5) . . . . ?
C3_1 C2_1 C7_1 C6_1 -13(5) . . . . ?
N1_1 C2_1 C7_1 C6_1 179(3) . . . . ?
C3_1 C2_1 C7_1 N2_1 165(3) . . . . ?
N1_1 C2_1 C7_1 N2_1 -3(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 12(5) . . . . ?
C5_1 C6_1 C7_1 N2_1 -165(3) . . . . ?
C1_1 N2_1 C7_1 C2_1 4(3) . . . . ?
C8_1 N2_1 C7_1 C2_1 -176(2) . . . . ?
C1_1 N2_1 C7_1 C6_1 -178(3) . . . . ?
C8_1 N2_1 C7_1 C6_1 1(4) . . . . ?
C1_1 N2_1 C8_1 C9_1 -14(3) . . . . ?
C7_1 N2_1 C8_1 C9_1 166(2) . . . . ?
N2_1 C8_1 C9_1 C10_1 -64.4(17) . . . . ?
N2_1 C8_1 C9_1 C14_1 115(2) . . . . ?
C14_1 C9_1 C10_1 C22_1 174.7(16) . . . . ?
C8_1 C9_1 C10_1 C22_1 -5.6(12) . . . . ?
C14_1 C9_1 C10_1 C11_1 -1.5(15) . . . . ?
C8_1 C9_1 C10_1 C11_1 178.2(11) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1(2) . . . . ?
C22_1 C10_1 C11_1 C12_1 -176.7(17) . . . . ?
C9_1 C10_1 C11_1 C19_1 179.0(12) . . . . ?
C22_1 C10_1 C11_1 C19_1 3(2) . . . . ?
C19_1 C11_1 C12_1 C13_1 -176.1(19) . . . . ?
C10_1 C11_1 C12_1 C13_1 3(3) . . . . ?
C19_1 C11_1 C12_1 C23_1 4(3) . . . . ?
C10_1 C11_1 C12_1 C23_1 -176.4(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 -4(3) . . . . ?
C23_1 C12_1 C13_1 C14_1 175.5(19) . . . . ?
C11_1 C12_1 C13_1 C18_1 177(2) . . . . ?
C23_1 C12_1 C13_1 C18_1 -3(3) . . . . ?
C10_1 C9_1 C14_1 C13_1 1(2) . . . . ?
C8_1 C9_1 C14_1 C13_1 -179.1(17) . . . . ?
C10_1 C9_1 C14_1 C15_1 -175.5(17) . . . . ?
C8_1 C9_1 C14_1 C15_1 5(2) . . . . ?
C18_1 C13_1 C14_1 C9_1 -179.3(19) . . . . ?
C12_1 C13_1 C14_1 C9_1 2(3) . . . . ?
C18_1 C13_1 C14_1 C15_1 -3(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 179(2) . . . . ?
C9_1 C14_1 C15_1 C16_1 177(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 1(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 2(5) . . . . ?
C15_1 C16_1 C17_1 C18_1 -2(5) . . . . ?
C16_1 C17_1 C18_1 C13_1 0(4) . . . . ?
C14_1 C13_1 C18_1 C17_1 3(4) . . . . ?
C12_1 C13_1 C18_1 C17_1 -179(2) . . . . ?
C12_1 C11_1 C19_1 C20_1 177(2) . . . . ?
C10_1 C11_1 C19_1 C20_1 -2(3) . . . . ?
C11_1 C19_1 C20_1 C21_1 2(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 -2(4) . . . . ?
C20_1 C21_1 C22_1 C10_1 3(4) . . . . ?
C9_1 C10_1 C22_1 C21_1 -179.4(16) . . . . ?
C11_1 C10_1 C22_1 C21_1 -3(3) . . . . ?
C24_1 N4_1 C23_1 C12_1 -12.1(18) . . . . ?
C25_1 N4_1 C23_1 C12_1 168(2) . . . . ?
C11_1 C12_1 C23_1 N4_1 112.7(18) . . . . ?
C13_1 C12_1 C23_1 N4_1 -67(2) . . . . ?
C25_1 N4_1 C24_1 N3_1 0(2) . . . . ?
C23_1 N4_1 C24_1 N3_1 -180.0(8) . . . . ?
C30_1 N3_1 C24_1 N4_1 1(3) . . . . ?
Pd2 N3_1 C24_1 N4_1 -167.5(13) . . . . ?
C24_1 N4_1 C25_1 C30_1 -1(3) . . . . ?
C23_1 N4_1 C25_1 C30_1 178.9(16) . . . . ?
C24_1 N4_1 C25_1 C26_1 -173(3) . . . . ?
C23_1 N4_1 C25_1 C26_1 6(4) . . . . ?
N4_1 C25_1 C26_1 C27_1 -177(3) . . . . ?
C30_1 C25_1 C26_1 C27_1 11(4) . . . . ?
C25_1 C26_1 C27_1 C28_1 -1(5) . . . . ?
C26_1 C27_1 C28_1 C29_1 -6(6) . . . . ?
C27_1 C28_1 C29_1 C30_1 2(5) . . . . ?
C28_1 C29_1 C30_1 C25_1 8(4) . . . . ?
C28_1 C29_1 C30_1 N3_1 175(3) . . . . ?
N4_1 C25_1 C30_1 C29_1 171(2) . . . . ?
C26_1 C25_1 C30_1 C29_1 -15(4) . . . . ?
N4_1 C25_1 C30_1 N3_1 2(3) . . . . ?
C26_1 C25_1 C30_1 N3_1 175(3) . . . . ?
C24_1 N3_1 C30_1 C29_1 -170(3) . . . . ?
Pd2 N3_1 C30_1 C29_1 -2(4) . . . . ?
C24_1 N3_1 C30_1 C25_1 -2(3) . . . . ?
Pd2 N3_1 C30_1 C25_1 166.5(17) . . . . ?
C2_2 N1_2 C1_2 N2_2 1.5(12) . . . . ?
Pd1 N1_2 C1_2 N2_2 -166.2(14) . . . . ?
C7_2 N2_2 C1_2 N1_2 -0.4(11) . . . . ?
C8_2 N2_2 C1_2 N1_2 176(2) . . . . ?
C1_2 N1_2 C2_2 C3_2 -168(2) . . . . ?
Pd1 N1_2 C2_2 C3_2 0(3) . . . . ?
C1_2 N1_2 C2_2 C7_2 -2.0(18) . . . . ?
Pd1 N1_2 C2_2 C7_2 165.4(14) . . . . ?
C7_2 C2_2 C3_2 C4_2 16(4) . . . . ?
N1_2 C2_2 C3_2 C4_2 -179(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -11(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 0(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 6(4) . . . . ?
C3_2 C2_2 C7_2 C6_2 -12(3) . . . . ?
N1_2 C2_2 C7_2 C6_2 -179.4(19) . . . . ?
C3_2 C2_2 C7_2 N2_2 169.6(19) . . . . ?
N1_2 C2_2 C7_2 N2_2 2(2) . . . . ?
C5_2 C6_2 C7_2 C2_2 0(3) . . . . ?
C5_2 C6_2 C7_2 N2_2 179(2) . . . . ?
C1_2 N2_2 C7_2 C2_2 -0.8(17) . . . . ?
C8_2 N2_2 C7_2 C2_2 -177.6(19) . . . . ?
C1_2 N2_2 C7_2 C6_2 -179.6(19) . . . . ?
C8_2 N2_2 C7_2 C6_2 4(3) . . . . ?
C1_2 N2_2 C8_2 C9_2 -5(3) . . . . ?
C7_2 N2_2 C8_2 C9_2 171.1(17) . . . . ?
N2_2 C8_2 C9_2 C14_2 109.8(19) . . . . ?
N2_2 C8_2 C9_2 C10_2 -70.8(17) . . . . ?
C14_2 C9_2 C10_2 C11_2 -2.1(16) . . . . ?
C8_2 C9_2 C10_2 C11_2 178.5(13) . . . . ?
C14_2 C9_2 C10_2 C22_2 172.9(17) . . . . ?
C8_2 C9_2 C10_2 C22_2 -6.5(15) . . . . ?
C9_2 C10_2 C11_2 C12_2 2(2) . . . . ?
C22_2 C10_2 C11_2 C12_2 -173(2) . . . . ?
C9_2 C10_2 C11_2 C19_2 173.4(15) . . . . ?
C22_2 C10_2 C11_2 C19_2 -1(3) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1(3) . . . . ?
C19_2 C11_2 C12_2 C13_2 -171.9(19) . . . . ?
C10_2 C11_2 C12_2 C23_2 -177.2(16) . . . . ?
C19_2 C11_2 C12_2 C23_2 12(3) . . . . ?
C11_2 C12_2 C13_2 C18_2 -179.1(18) . . . . ?
C23_2 C12_2 C13_2 C18_2 -3(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 0(3) . . . . ?
C23_2 C12_2 C13_2 C14_2 175.6(17) . . . . ?
C10_2 C9_2 C14_2 C15_2 178.7(15) . . . . ?
C8_2 C9_2 C14_2 C15_2 -2(2) . . . . ?
C10_2 C9_2 C14_2 C13_2 1(2) . . . . ?
C8_2 C9_2 C14_2 C13_2 -179.9(13) . . . . ?
C12_2 C13_2 C14_2 C9_2 1(3) . . . . ?
C18_2 C13_2 C14_2 C9_2 179.2(16) . . . . ?
C12_2 C13_2 C14_2 C15_2 -177.6(17) . . . . ?
C18_2 C13_2 C14_2 C15_2 1(3) . . . . ?
C9_2 C14_2 C15_2 C16_2 179(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 -3(3) . . . . ?
C14_2 C15_2 C16_2 C17_2 2(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 2(5) . . . . ?
C12_2 C13_2 C18_2 C17_2 -179(2) . . . . ?
C14_2 C13_2 C18_2 C17_2 3(3) . . . . ?
C16_2 C17_2 C18_2 C13_2 -4(4) . . . . ?
C12_2 C11_2 C19_2 C20_2 -179(3) . . . . ?
C10_2 C11_2 C19_2 C20_2 10(4) . . . . ?
C11_2 C19_2 C20_2 C21_2 0(5) . . . . ?
C19_2 C20_2 C21_2 C22_2 -20(6) . . . . ?
C20_2 C21_2 C22_2 C10_2 28(5) . . . . ?
C11_2 C10_2 C22_2 C21_2 -17(3) . . . . ?
C9_2 C10_2 C22_2 C21_2 168(2) . . . . ?
C24_2 N4_2 C23_2 C12_2 -12(2) . . . . ?
C25_2 N4_2 C23_2 C12_2 166(2) . . . . ?
C13_2 C12_2 C23_2 N4_2 -66(2) . . . . ?
C11_2 C12_2 C23_2 N4_2 110.3(18) . . . . ?
C25_2 N4_2 C24_2 N3_2 3(3) . . . . ?
C23_2 N4_2 C24_2 N3_2 -178.5(8) . . . . ?
C30_2 N3_2 C24_2 N4_2 -4(3) . . . . ?
Pd2 N3_2 C24_2 N4_2 -165.6(15) . . . . ?
C24_2 N4_2 C25_2 C30_2 0(2) . . . . ?
C23_2 N4_2 C25_2 C30_2 -179.4(14) . . . . ?
C24_2 N4_2 C25_2 C26_2 175(2) . . . . ?
C23_2 N4_2 C25_2 C26_2 -4(3) . . . . ?
C30_2 C25_2 C26_2 C27_2 1(4) . . . . ?
N4_2 C25_2 C26_2 C27_2 -175(2) . . . . ?
C25_2 C26_2 C27_2 C28_2 3(4) . . . . ?
C26_2 C27_2 C28_2 C29_2 -6(6) . . . . ?
C27_2 C28_2 C29_2 C30_2 4(5) . . . . ?
C28_2 C29_2 C30_2 C25_2 0(4) . . . . ?
C28_2 C29_2 C30_2 N3_2 174(3) . . . . ?
N4_2 C25_2 C30_2 C29_2 174(2) . . . . ?
C26_2 C25_2 C30_2 C29_2 -2(4) . . . . ?
N4_2 C25_2 C30_2 N3_2 -2(2) . . . . ?
C26_2 C25_2 C30_2 N3_2 -178(2) . . . . ?
C24_2 N3_2 C30_2 C29_2 -172(3) . . . . ?
Pd2 N3_2 C30_2 C29_2 -12(4) . . . . ?
C24_2 N3_2 C30_2 C25_2 3(2) . . . . ?
Pd2 N3_2 C30_2 C25_2 163.2(18) . . . . ?
O2B_3 N1_3 O1A_3 O2A_3 5(4) 2_655 . . 2_655 ?
O2B_3 N1_3 O1A_3 O2A_3 172(3) . . . 2_655 ?
O3A_3 N1_3 O1A_3 O2A_3 -7(5) . . . 2_655 ?
O3A_3 N1_3 O1A_3 O2A_3 -171(5) 2_655 . . 2_655 ?
O2A_3 N1_3 O1A_3 O2A_3 171(5) . . . 2_655 ?
O1B_3 N1_3 O1A_3 O2A_3 -160(8) 2_655 . . 2_655 ?
O1B_3 N1_3 O1A_3 O2A_3 -8(9) . . . 2_655 ?
O3B_3 N1_3 O1A_3 O2A_3 161(5) 2_655 . . 2_655 ?
O3B_3 N1_3 O1A_3 O2A_3 2(5) . . . 2_655 ?
O2B_3 N1_3 O1A_3 O3A_3 176(4) 2_655 . . 2_655 ?
O2B_3 N1_3 O1A_3 O3A_3 -17(4) . . . 2_655 ?
O3A_3 N1_3 O1A_3 O3A_3 164(6) . . . 2_655 ?
O2A_3 N1_3 O1A_3 O3A_3 171(5) 2_655 . . 2_655 ?
O2A_3 N1_3 O1A_3 O3A_3 -18(6) . . . 2_655 ?
O1B_3 N1_3 O1A_3 O3A_3 11(7) 2_655 . . 2_655 ?
O1B_3 N1_3 O1A_3 O3A_3 163(6) . . . 2_655 ?
O3B_3 N1_3 O1A_3 O3A_3 -28(7) 2_655 . . 2_655 ?
O3B_3 N1_3 O1A_3 O3A_3 173(9) . . . 2_655 ?
O1A_3 N1_3 O2A_3 O1A_3 -170(6) . . . 2_655 ?
O2B_3 N1_3 O2A_3 O1A_3 -15(6) 2_655 . . 2_655 ?
O2B_3 N1_3 O2A_3 O1A_3 -171(7) . . . 2_655 ?
O3A_3 N1_3 O2A_3 O1A_3 9(5) . . . 2_655 ?
O3A_3 N1_3 O2A_3 O1A_3 173(5) 2_655 . . 2_655 ?
O1B_3 N1_3 O2A_3 O1A_3 176(4) 2_655 . . 2_655 ?
O1B_3 N1_3 O2A_3 O1A_3 10(4) . . . 2_655 ?
O3B_3 N1_3 O2A_3 O1A_3 -2(7) 2_655 . . 2_655 ?
O3B_3 N1_3 O2A_3 O1A_3 -158(5) . . . 2_655 ?
O1A_3 N1_3 O2A_3 O3A_3 -173(5) 2_655 . . 2_655 ?
O1A_3 N1_3 O2A_3 O3A_3 17(6) . . . 2_655 ?
O2B_3 N1_3 O2A_3 O3A_3 172(5) 2_655 . . 2_655 ?
O2B_3 N1_3 O2A_3 O3A_3 16(5) . . . 2_655 ?
O3A_3 N1_3 O2A_3 O3A_3 -164(6) . . . 2_655 ?
O1B_3 N1_3 O2A_3 O3A_3 3(5) 2_655 . . 2_655 ?
O1B_3 N1_3 O2A_3 O3A_3 -163(4) . . . 2_655 ?
O3B_3 N1_3 O2A_3 O3A_3 -175(8) 2_655 . . 2_655 ?
O3B_3 N1_3 O2A_3 O3A_3 29(7) . . . 2_655 ?
O1A_3 N1_3 O3A_3 O1A_3 170(6) . . . 2_655 ?
O2B_3 N1_3 O3A_3 O1A_3 147(8) 2_655 . . 2_655 ?
O2B_3 N1_3 O3A_3 O1A_3 -8(9) . . . 2_655 ?
O3A_3 N1_3 O3A_3 O1A_3 -99(4) 2_655 . . 2_655 ?
O2A_3 N1_3 O3A_3 O1A_3 163(5) 2_655 . . 2_655 ?
O2A_3 N1_3 O3A_3 O1A_3 -9(5) . . . 2_655 ?
O1B_3 N1_3 O3A_3 O1A_3 -165(5) 2_655 . . 2_655 ?
O1B_3 N1_3 O3A_3 O1A_3 -11(7) . . . 2_655 ?
O3B_3 N1_3 O3A_3 O1A_3 -4(5) 2_655 . . 2_655 ?
O3B_3 N1_3 O3A_3 O1A_3 165(4) . . . 2_655 ?
O1A_3 N1_3 O3A_3 O2A_3 -163(5) 2_655 . . 2_655 ?
O1A_3 N1_3 O3A_3 O2A_3 7(5) . . . 2_655 ?
O2B_3 N1_3 O3A_3 O2A_3 -16(5) 2_655 . . 2_655 ?
O2B_3 N1_3 O3A_3 O2A_3 -171(6) . . . 2_655 ?
O3A_3 N1_3 O3A_3 O2A_3 98(3) 2_655 . . 2_655 ?
O2A_3 N1_3 O3A_3 O2A_3 -171(5) . . . 2_655 ?
O1B_3 N1_3 O3A_3 O2A_3 32(6) 2_655 . . 2_655 ?
O1B_3 N1_3 O3A_3 O2A_3 -174(10) . . . 2_655 ?
O3B_3 N1_3 O3A_3 O2A_3 -167(3) 2_655 . . 2_655 ?
O3B_3 N1_3 O3A_3 O2A_3 2(4) . . . 2_655 ?
O1A_3 N1_3 O1B_3 O2B_3 -148(8) 2_655 . . 2_655 ?
O1A_3 N1_3 O1B_3 O2B_3 15(9) . . . 2_655 ?
O2B_3 N1_3 O1B_3 O2B_3 -165(5) . . . 2_655 ?
O3A_3 N1_3 O1B_3 O2B_3 14(7) . . . 2_655 ?
O3A_3 N1_3 O1B_3 O2B_3 167(5) 2_655 . . 2_655 ?
O2A_3 N1_3 O1B_3 O2B_3 8(4) 2_655 . . 2_655 ?
O2A_3 N1_3 O1B_3 O2B_3 -164(3) . . . 2_655 ?
O1B_3 N1_3 O1B_3 O2B_3 101(3) 2_655 . . 2_655 ?
O3B_3 N1_3 O1B_3 O2B_3 -158(5) 2_655 . . 2_655 ?
O3B_3 N1_3 O1B_3 O2B_3 9(4) . . . 2_655 ?
O1A_3 N1_3 O1B_3 O3B_3 11(6) 2_655 . . 2_655 ?
O1A_3 N1_3 O1B_3 O3B_3 174(7) . . . 2_655 ?
O2B_3 N1_3 O1B_3 O3B_3 158(5) 2_655 . . 2_655 ?
O2B_3 N1_3 O1B_3 O3B_3 -6(4) . . . 2_655 ?
O3A_3 N1_3 O1B_3 O3B_3 172(10) . . . 2_655 ?
O3A_3 N1_3 O1B_3 O3B_3 -34(6) 2_655 . . 2_655 ?
O2A_3 N1_3 O1B_3 O3B_3 166(3) 2_655 . . 2_655 ?
O2A_3 N1_3 O1B_3 O3B_3 -6(4) . . . 2_655 ?
O1B_3 N1_3 O1B_3 O3B_3 -100(3) 2_655 . . 2_655 ?
O3B_3 N1_3 O1B_3 O3B_3 167(4) . . . 2_655 ?
O1A_3 N1_3 O2B_3 O3B_3 -2(4) 2_655 . . 2_655 ?
O1A_3 N1_3 O2B_3 O3B_3 -173(3) . . . 2_655 ?
O2B_3 N1_3 O2B_3 O3B_3 -88(3) 2_655 . . 2_655 ?
O3A_3 N1_3 O2B_3 O3B_3 5(8) . . . 2_655 ?
O3A_3 N1_3 O2B_3 O3B_3 158(7) 2_655 . . 2_655 ?
O2A_3 N1_3 O2B_3 O3B_3 -160(5) 2_655 . . 2_655 ?
O2A_3 N1_3 O2B_3 O3B_3 6(6) . . . 2_655 ?
O1B_3 N1_3 O2B_3 O3B_3 171(4) 2_655 . . 2_655 ?
O1B_3 N1_3 O2B_3 O3B_3 7(4) . . . 2_655 ?
O3B_3 N1_3 O2B_3 O3B_3 -167(5) . . . 2_655 ?
O1A_3 N1_3 O2B_3 O1B_3 -173(4) 2_655 . . 2_655 ?
O1A_3 N1_3 O2B_3 O1B_3 16(4) . . . 2_655 ?
O2B_3 N1_3 O2B_3 O1B_3 102(3) 2_655 . . 2_655 ?
O3A_3 N1_3 O2B_3 O1B_3 -166(6) . . . 2_655 ?
O3A_3 N1_3 O2B_3 O1B_3 -12(6) 2_655 . . 2_655 ?
O2A_3 N1_3 O2B_3 O1B_3 29(6) 2_655 . . 2_655 ?
O2A_3 N1_3 O2B_3 O1B_3 -165(8) . . . 2_655 ?
O1B_3 N1_3 O2B_3 O1B_3 -164(6) . . . 2_655 ?
O3B_3 N1_3 O2B_3 O1B_3 -171(4) 2_655 . . 2_655 ?
O3B_3 N1_3 O2B_3 O1B_3 22(5) . . . 2_655 ?
O1A_3 N1_3 O3B_3 O2B_3 12(6) 2_655 . . 2_655 ?
O1A_3 N1_3 O3B_3 O2B_3 176(7) . . . 2_655 ?
O2B_3 N1_3 O3B_3 O2B_3 165(5) . . . 2_655 ?
O3A_3 N1_3 O3B_3 O2B_3 -12(4) . . . 2_655 ?
O3A_3 N1_3 O3B_3 O2B_3 -178(4) 2_655 . . 2_655 ?
O2A_3 N1_3 O3B_3 O2B_3 -7(6) 2_655 . . 2_655 ?
O2A_3 N1_3 O3B_3 O2B_3 157(5) . . . 2_655 ?
O1B_3 N1_3 O3B_3 O2B_3 -174(4) 2_655 . . 2_655 ?
O1B_3 N1_3 O3B_3 O2B_3 -9(5) . . . 2_655 ?
O3B_3 N1_3 O3B_3 O2B_3 86(3) 2_655 . . 2_655 ?
O1A_3 N1_3 O3B_3 O1B_3 -174(6) 2_655 . . 2_655 ?
O1A_3 N1_3 O3B_3 O1B_3 -10(6) . . . 2_655 ?
O2B_3 N1_3 O3B_3 O1B_3 174(4) 2_655 . . 2_655 ?
O2B_3 N1_3 O3B_3 O1B_3 -22(5) . . . 2_655 ?
O3A_3 N1_3 O3B_3 O1B_3 162(4) . . . 2_655 ?
O3A_3 N1_3 O3B_3 O1B_3 -4(5) 2_655 . . 2_655 ?
O2A_3 N1_3 O3B_3 O1B_3 167(8) 2_655 . . 2_655 ?
O2A_3 N1_3 O3B_3 O1B_3 -30(7) . . . 2_655 ?
O1B_3 N1_3 O3B_3 O1B_3 164(6) . . . 2_655 ?
O3B_3 N1_3 O3B_3 O1B_3 -101(3) 2_655 . . 2_655 ?
C1A_4 O1_4 C1A_4 C2A_4 -26(3) 2_655 . . . ?
C1B_4 O1_4 C1A_4 C2A_4 -60(6) 2_655 . . . ?
C1B_4 O1_4 C1A_4 C2A_4 44(4) . . . . ?
C2A_4 O2_4 C2A_4 C1A_4 -28(4) 2_655 . . . ?
C2B_4 O2_4 C2A_4 C1A_4 14(6) 2_655 . . . ?
C2B_4 O2_4 C2A_4 C1A_4 -111(6) . . . . ?
O1_4 C1A_4 C2A_4 O2_4 53(8) . . . . ?
C1A_4 O1_4 C1B_4 C2B_4 -124(7) . . . . ?
C1A_4 O1_4 C1B_4 C2B_4 3(6) 2_655 . . . ?
C1B_4 O1_4 C1B_4 C2B_4 -34(3) 2_655 . . . ?
C2A_4 O2_4 C2B_4 C1B_4 -71(5) 2_655 . . . ?
C2A_4 O2_4 C2B_4 C1B_4 43(3) . . . . ?
C2B_4 O2_4 C2B_4 C1B_4 -30(3) 2_655 . . . ?
O1_4 C1B_4 C2B_4 O2_4 64(7) . . . . ?
C1_5 O1_5 C1_5 C2_5 -24(3) 2_655 . . . ?
C2_5 O2_5 C2_5 C1_5 -23(3) 2_655 . . . ?
O1_5 C1_5 C2_5 O2_5 41(6) . . . . ?

_refine_diff_density_max         2.931
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.191

_shelxl_version_number           2013-4



