# 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 
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data_wang52
_database_code_depnum_ccdc_archive 'CCDC 1498170'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_wang52              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 109 Report
RESPONSE: Due to the severe disorder, water solvents and nitrates were
 refined isotropically.
;
_vrf_PLAT202_wang52              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 122 Check
RESPONSE: Due to the severe disorder, water solvents and nitrates were
 refined isotropically.
;
_vrf_PLAT602_wang52              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Due to the severe disorder of water solvents.
;
_vrf_PLAT971_wang52              
;
PROBLEM: Check Calcd Residual Density 0.94A From Pd15 5.44 eA-3
RESPONSE: Assignment of Pd(II) ion is valid based on other experimental
data.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'M20L8 octahedral capsule'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C176 H532 N135 O209 Pd20'
_chemical_formula_weight         10013.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_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                   25.125(7)
_cell_length_b                   25.841(9)
_cell_length_c                   36.446(9)
_cell_angle_alpha                71.625(3)
_cell_angle_beta                 74.386(3)
_cell_angle_gamma                67.204(3)
_cell_volume                     20408(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      2.290
_cell_measurement_theta_max      27.136

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             10250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.970
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'omega scan'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            218154
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             91080
_reflns_number_gt                62724
_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       'Bruker APEX-II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  ?
_refine_special_details          
;
 The thermal temperature factors of nitrate ions and solvent molecules were 
 isotropically refined because of the disorder. Several restraints were 
 applied on a basis of chemical geometry of the molecules. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1398P)²+735.4786P] 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_number_reflns         91080
_refine_ls_number_parameters     3689
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1457
_refine_ls_wR_factor_ref         0.3887
_refine_ls_wR_factor_gt          0.3654
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.031
_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 0.69044(5) 0.07830(4) 0.49289(3) 0.0228(2) Uani 1 1 d . . . . .
Pd2 Pd 0.81166(5) 0.66834(5) 0.52021(4) 0.0261(2) Uani 1 1 d . . . . .
Pd3 Pd 0.82484(4) 0.46870(5) 0.64395(3) 0.0242(2) Uani 1 1 d . . . . .
Pd4 Pd 0.60341(5) 0.57581(5) 0.73503(3) 0.0244(2) Uani 1 1 d . . . . .
Pd5 Pd 0.59605(5) 0.78398(5) 0.61074(3) 0.0245(2) Uani 1 1 d . . . . .
Pd6 Pd 0.83891(5) 0.97975(5) 0.28705(3) 0.0260(2) Uani 1 1 d . . . . .
Pd7 Pd 0.86932(5) 0.19061(5) 0.42919(4) 0.0292(3) Uani 1 1 d . . . . .
Pd8 Pd 0.17398(5) 0.33825(5) 0.67111(3) 0.0276(2) Uani 1 1 d . . . . .
Pd9 Pd 1.19013(5) 0.77724(5) -0.21339(3) 0.0266(2) Uani 1 1 d . . . . .
Pd10 Pd 0.65449(5) 0.09609(5) 0.65283(3) 0.0254(2) Uani 1 1 d . . . . .
Pd11 Pd 0.38613(5) 0.46831(5) 0.79886(3) 0.0277(2) Uani 1 1 d . . . . .
Pd12 Pd 0.63966(5) 1.03762(5) 0.20910(4) 0.0303(3) Uani 1 1 d . . . . .
Pd13 Pd 0.64056(5) 1.26821(6) 0.11586(4) 0.0322(3) Uani 1 1 d . . . . .
Pd14 Pd 0.88284(5) 0.62835(5) 0.07719(4) 0.0340(3) Uani 1 1 d . . . . .
Pd15 Pd 0.85355(5) 0.17985(5) 0.59478(4) 0.0352(3) Uani 1 1 d . . . . .
Pd16 Pd 0.66521(5) 0.81910(6) 0.08612(4) 0.0318(3) Uani 1 1 d . . . . .
Pd17 Pd 0.67991(5) 1.18074(6) -0.17318(4) 0.0380(3) Uani 1 1 d . . . . .
Pd18 Pd 0.68565(5) 0.89663(6) -0.07969(4) 0.0318(3) Uani 1 1 d . . . . .
Pd19 Pd 0.89955(5) 0.70522(6) -0.09426(4) 0.0351(3) Uani 1 1 d . . . . .
Pd20 Pd 1.10752(5) 0.58965(6) 0.16424(4) 0.0350(3) Uani 1 1 d . . . . .
C1A C 0.4006(7) 0.3621(7) 0.7759(4) 0.030(3) Uani 1 1 d . . . . .
H1AA H 0.3634 0.3648 0.7920 0.036 Uiso 1 1 calc R U . . .
C2A C 0.4285(7) 0.3175(7) 0.7566(4) 0.032(3) Uani 1 1 d . . . . .
H2AA H 0.4106 0.2894 0.7607 0.038 Uiso 1 1 calc R U . . .
C3A C 0.4804(7) 0.3130(7) 0.7324(5) 0.033(3) Uani 1 1 d . . . . .
H3AA H 0.4982 0.2833 0.7185 0.040 Uiso 1 1 calc R U . . .
C4A C 0.5075(6) 0.3542(6) 0.7282(4) 0.024(3) Uani 1 1 d . . . . .
C5A C 0.4789(6) 0.3980(6) 0.7477(4) 0.029(3) Uani 1 1 d . . . . .
H5AA H 0.4965 0.4262 0.7442 0.034 Uiso 1 1 calc R U . . .
C6A C 0.5658(6) 0.3519(6) 0.7019(4) 0.026(3) Uani 1 1 d . . . . .
C7A C 0.6459(7) 0.3060(6) 0.6631(4) 0.027(3) Uani 1 1 d . . . . .
C8A C 0.6699(7) 0.3491(6) 0.6576(5) 0.030(3) Uani 1 1 d . . . . .
H8AA H 0.7057 0.3495 0.6404 0.036 Uiso 1 1 calc R U . . .
C9A C 0.6386(6) 0.3908(6) 0.6784(4) 0.024(3) Uani 1 1 d . . . . .
N4A N 0.6493(4) 0.5161(5) 0.7038(3) 0.019(2) Uani 1 1 d . U . . .
C10A C 0.7055(6) 0.5121(6) 0.6854(4) 0.023(2) Uani 1 1 d . U . . .
H10B H 0.7208 0.5400 0.6861 0.027 Uiso 1 1 calc R U . . .
C11A C 0.6298(6) 0.4765(6) 0.7004(4) 0.024(3) Uani 1 1 d . U . . .
H11B H 0.5908 0.4779 0.7123 0.029 Uiso 1 1 calc R U . . .
C12A C 0.6634(6) 0.4336(6) 0.6803(4) 0.025(3) Uani 1 1 d . U . . .
C13A C 0.7199(6) 0.4326(6) 0.6635(4) 0.028(3) Uani 1 1 d . U . . .
H13B H 0.7445 0.4038 0.6496 0.034 Uiso 1 1 calc R U . . .
N5A N 0.7401(5) 0.4707(5) 0.6663(3) 0.026(2) Uani 1 1 d . U . . .
N6A N 0.6858(5) 0.1628(5) 0.6423(3) 0.025(2) Uani 1 1 d . U . . .
C14A C 0.7426(7) 0.1560(6) 0.6228(4) 0.027(3) Uani 1 1 d . U . . .
H14B H 0.7652 0.1209 0.6150 0.032 Uiso 1 1 calc R U . . .
N7A N 0.7670(5) 0.1965(5) 0.6146(4) 0.027(2) Uani 1 1 d . U . . .
C15A C 0.6552(6) 0.2106(6) 0.6537(4) 0.023(2) Uani 1 1 d . U . . .
H15B H 0.6162 0.2155 0.6674 0.027 Uiso 1 1 calc R U . . .
C16A C 0.6790(7) 0.2551(6) 0.6462(4) 0.027(3) Uani 1 1 d . U . . .
C17A C 0.7350(6) 0.2457(6) 0.6267(4) 0.027(3) Uani 1 1 d . U . . .
H17B H 0.7523 0.2747 0.6213 0.032 Uiso 1 1 calc R U . . .
C1B C 0.2869(7) 0.3029(8) 0.6968(5) 0.039(4) Uani 1 1 d . . . . .
H1BA H 0.2628 0.3149 0.7197 0.046 Uiso 1 1 calc R U . . .
C2B C 0.3475(7) 0.2786(8) 0.6955(5) 0.039(4) Uani 1 1 d . . . . .
H2BA H 0.3647 0.2730 0.7173 0.047 Uiso 1 1 calc R U . . .
C3B C 0.3811(7) 0.2632(8) 0.6622(5) 0.038(4) Uani 1 1 d . . . . .
H3BA H 0.4224 0.2476 0.6606 0.046 Uiso 1 1 calc R U . . .
C4B C 0.3579(6) 0.2693(7) 0.6315(4) 0.027(3) Uani 1 1 d . . . . .
C5B C 0.2967(6) 0.2947(6) 0.6336(4) 0.026(3) Uani 1 1 d . . . . .
H5BA H 0.2793 0.3015 0.6116 0.031 Uiso 1 1 calc R U . . .
C6B C 0.3926(6) 0.2528(6) 0.5947(4) 0.026(3) Uani 1 1 d . . . . .
C7B C 0.4826(6) 0.2088(6) 0.5627(4) 0.024(3) Uani 1 1 d . . . . .
C8B C 0.4582(6) 0.2194(6) 0.5294(4) 0.026(3) Uani 1 1 d . . . . .
H8BA H 0.4816 0.2088 0.5060 0.031 Uiso 1 1 calc R U . . .
C9B C 0.3983(6) 0.2461(6) 0.5328(4) 0.023(3) Uani 1 1 d . . . . .
C10B C 0.6577(6) 0.1087(6) 0.5697(4) 0.027(3) Uani 1 1 d . . . . .
H10A H 0.6974 0.0860 0.5716 0.032 Uiso 1 1 calc R U . . .
C11B C 0.5837(6) 0.1529(6) 0.5331(4) 0.023(3) Uani 1 1 d . . . . .
H11A H 0.5700 0.1608 0.5094 0.028 Uiso 1 1 calc R U . . .
C12B C 0.5457(6) 0.1760(6) 0.5637(4) 0.023(3) Uani 1 1 d . . . . .
C13B C 0.5684(6) 0.1609(6) 0.5995(4) 0.027(3) Uani 1 1 d . . . . .
H13A H 0.5442 0.1746 0.6218 0.033 Uiso 1 1 calc R U . . .
C14B C 0.3075(6) 0.2762(6) 0.4430(4) 0.021(3) Uani 1 1 d . . . . .
H14A H 0.2870 0.2839 0.4224 0.025 Uiso 1 1 calc R U . . .
C15B C 0.3061(6) 0.2837(6) 0.5041(4) 0.027(3) Uani 1 1 d . . . . .
H15A H 0.2849 0.2960 0.5274 0.033 Uiso 1 1 calc R U . . .
C16B C 0.3655(6) 0.2566(6) 0.5009(4) 0.024(3) Uani 1 1 d . . . . .
C17B C 0.3944(6) 0.2402(6) 0.4664(4) 0.022(3) Uani 1 1 d . . . . .
H17A H 0.4358 0.2224 0.4627 0.026 Uiso 1 1 calc R U . . .
C1C C 0.2959(8) 0.5104(8) 0.7489(5) 0.044(4) Uani 1 1 d . . . . .
H1CA H 0.2813 0.4826 0.7685 0.052 Uiso 1 1 calc R U . . .
C2C C 0.2670(8) 0.5428(8) 0.7177(5) 0.043(4) Uani 1 1 d . . . . .
H2CA H 0.2328 0.5374 0.7156 0.051 Uiso 1 1 calc R U . . .
C3C C 0.2884(7) 0.5830(7) 0.6897(5) 0.032(3) Uani 1 1 d . . . . .
H3CA H 0.2692 0.6051 0.6678 0.039 Uiso 1 1 calc R U . . .
C4C C 0.3370(6) 0.5915(6) 0.6931(4) 0.024(3) Uani 1 1 d . . . . .
C5C C 0.3643(6) 0.5557(6) 0.7255(5) 0.030(3) Uani 1 1 d . . . . .
H5CA H 0.3991 0.5598 0.7280 0.036 Uiso 1 1 calc R U . . .
C6C C 0.3602(6) 0.6366(6) 0.6657(4) 0.024(3) Uani 1 1 d . . . . .
C7C C 0.4333(6) 0.6761(6) 0.6452(4) 0.021(3) Uani 1 1 d . . . . .
C8C C 0.4024(6) 0.7180(6) 0.6156(4) 0.025(3) Uani 1 1 d . . . . .
H8CA H 0.4181 0.7455 0.5966 0.030 Uiso 1 1 calc R U . . .
C9C C 0.3467(6) 0.7162(5) 0.6163(4) 0.023(3) Uani 1 1 d . . . . .
C10C C 0.2332(6) 0.8488(6) 0.5436(4) 0.022(3) Uani 1 1 d . . . . .
H10D H 0.2073 0.8793 0.5277 0.027 Uiso 1 1 calc R U . . .
C11C C 0.2526(6) 0.7617(6) 0.5904(4) 0.022(3) Uani 1 1 d . . . . .
H11D H 0.2401 0.7310 0.6078 0.027 Uiso 1 1 calc R U . . .
C12C C 0.3083(6) 0.7623(5) 0.5884(4) 0.020(3) Uani 1 1 d . . . . .
C13C C 0.3227(7) 0.8098(6) 0.5633(4) 0.028(3) Uani 1 1 d . . . . .
H13D H 0.3600 0.8123 0.5621 0.034 Uiso 1 1 calc R U . . .
C14C C 0.5863(6) 0.6766(6) 0.6676(4) 0.023(3) Uani 1 1 d . . . . .
H14D H 0.6203 0.6775 0.6737 0.028 Uiso 1 1 calc R U . . .
C15C C 0.5161(6) 0.6352(6) 0.6816(4) 0.026(3) Uani 1 1 d . . . . .
H15D H 0.4990 0.6067 0.6974 0.032 Uiso 1 1 calc R U . . .
C16C C 0.4884(6) 0.6770(6) 0.6508(5) 0.027(3) Uani 1 1 d . . . . .
C17C C 0.5133(6) 0.7188(6) 0.6296(4) 0.026(3) Uani 1 1 d . . . . .
H17D H 0.4953 0.7485 0.6091 0.031 Uiso 1 1 calc R U . . .
C1D C 0.8379(7) 0.5504(7) 0.3160(5) 0.035(4) Uani 1 1 d . . . . .
H1DA H 0.8418 0.5709 0.2893 0.043 Uiso 1 1 calc R U . . .
C2D C 0.8425(8) 0.4930(7) 0.3245(5) 0.043(4) Uani 1 1 d . . . . .
H2DA H 0.8506 0.4740 0.3041 0.051 Uiso 1 1 calc R U . . .
C3D C 0.8352(8) 0.4639(8) 0.3634(5) 0.039(4) Uani 1 1 d . . . . .
H3DA H 0.8371 0.4247 0.3702 0.047 Uiso 1 1 calc R U . . .
C4D C 0.8249(6) 0.4921(6) 0.3926(4) 0.026(3) Uani 1 1 d . . . . .
C5D C 0.8216(6) 0.5501(6) 0.3813(4) 0.028(3) Uani 1 1 d . . . . .
H5DA H 0.8144 0.5701 0.4009 0.034 Uiso 1 1 calc R U . . .
C6D C 0.8187(6) 0.4638(6) 0.4350(4) 0.027(3) Uani 1 1 d . . . . .
C7D C 0.8069(6) 0.4679(6) 0.4982(4) 0.024(3) Uani 1 1 d . . . . .
C8D C 0.8091(7) 0.4100(6) 0.5117(4) 0.029(3) Uani 1 1 d . . . . .
H8DA H 0.8049 0.3911 0.5388 0.035 Uiso 1 1 calc R U . . .
C9D C 0.8181(6) 0.3823(6) 0.4818(5) 0.027(3) Uani 1 1 d . . . . .
C10D C 0.8474(6) 0.2049(6) 0.5097(5) 0.031(3) Uani 1 1 d . . . . .
H10C H 0.8529 0.1649 0.5157 0.037 Uiso 1 1 calc R U . . .
C11D C 0.8356(6) 0.2910(6) 0.4637(5) 0.025(3) Uani 1 1 d . . . . .
H11C H 0.8337 0.3129 0.4374 0.030 Uiso 1 1 calc R U . . .
C12D C 0.8267(6) 0.3186(6) 0.4935(5) 0.027(3) Uani 1 1 d . . . . .
C13D C 0.8308(6) 0.2847(6) 0.5304(5) 0.025(3) Uani 1 1 d . . . . .
H13C H 0.8261 0.3024 0.5508 0.030 Uiso 1 1 calc R U . . .
C14D C 0.8042(5) 0.5622(6) 0.5745(4) 0.023(3) Uani 1 1 d . . . . .
H14C H 0.8020 0.5842 0.5917 0.028 Uiso 1 1 calc R U . . .
C15D C 0.8035(6) 0.5582(6) 0.5117(4) 0.026(3) Uani 1 1 d . . . . .
H15C H 0.8024 0.5765 0.4847 0.031 Uiso 1 1 calc R U . . .
C16D C 0.8047(6) 0.5016(5) 0.5252(4) 0.020(3) Uani 1 1 d . . . . .
C17D C 0.8068(6) 0.4775(6) 0.5645(4) 0.023(3) Uani 1 1 d . . . . .
H17C H 0.8079 0.4386 0.5749 0.027 Uiso 1 1 calc R U . . .
C1G C 0.6648(7) 1.2547(8) -0.1219(5) 0.042(4) Uani 1 1 d . . . . .
H1GA H 0.6595 1.2842 -0.1454 0.050 Uiso 1 1 calc R U . . .
C2G C 0.6598(8) 1.2702(8) -0.0871(6) 0.047(4) Uani 1 1 d . . . . .
H2GA H 0.6521 1.3092 -0.0870 0.056 Uiso 1 1 calc R U . . .
C3G C 0.6667(7) 1.2256(8) -0.0522(5) 0.040(4) Uani 1 1 d . . . . .
H3GA H 0.6640 1.2344 -0.0282 0.048 Uiso 1 1 calc R U . . .
C4G C 0.6772(7) 1.1701(8) -0.0532(5) 0.035(4) Uani 1 1 d . . . . .
C5G C 0.6821(7) 1.1592(8) -0.0894(4) 0.034(4) Uani 1 1 d . . . . .
H5GA H 0.6897 1.1207 -0.0905 0.040 Uiso 1 1 calc R U . . .
C6G C 0.6813(6) 1.1224(8) -0.0172(5) 0.032(3) Uani 1 1 d . . . . .
C7G C 0.6892(7) 1.0292(7) 0.0124(4) 0.029(3) Uani 1 1 d . . . . .
C8G C 0.6883(7) 1.0369(7) 0.0482(4) 0.032(3) Uani 1 1 d . . . . .
H8GA H 0.6932 1.0060 0.0709 0.038 Uiso 1 1 calc R U . . .
C9G C 0.6798(7) 1.0940(7) 0.0488(5) 0.032(3) Uani 1 1 d . . . . .
C10G C 0.6502(6) 1.1452(7) 0.1527(5) 0.031(3) Uani 1 1 d . . . . .
H10P H 0.6423 1.1566 0.1765 0.037 Uiso 1 1 calc R U . . .
C11G C 0.6648(6) 1.1678(8) 0.0846(5) 0.035(4) Uani 1 1 d . . . . .
H11T H 0.6681 1.1948 0.0601 0.042 Uiso 1 1 calc R U . . .
C12G C 0.6714(7) 1.1113(8) 0.0856(5) 0.034(4) Uani 1 1 d . . . . .
C13G C 0.6671(7) 1.0730(7) 0.1225(4) 0.032(3) Uani 1 1 d . . . . .
H13H H 0.6712 1.0342 0.1244 0.038 Uiso 1 1 calc R U . . .
C14G C 0.6891(6) 0.8714(7) 0.0021(4) 0.030(3) Uani 1 1 d . . . . .
H14H H 0.6889 0.8361 -0.0005 0.036 Uiso 1 1 calc R U . . .
C15G C 0.6960(6) 0.9639(7) -0.0279(5) 0.033(3) Uani 1 1 d . . . . .
H15P H 0.7002 0.9931 -0.0511 0.039 Uiso 1 1 calc R U . . .
C16G C 0.6928(6) 0.9726(7) 0.0083(4) 0.031(3) Uani 1 1 d . . . . .
C17G C 0.6872(6) 0.9286(7) 0.0408(5) 0.030(3) Uani 1 1 d . . . . .
H17H H 0.6845 0.9340 0.0659 0.037 Uiso 1 1 calc R U . . .
N1H N 1.0640(6) 0.6585(6) 0.1880(4) 0.032(3) Uani 1 1 d . U . . .
C1H C 1.0870(8) 0.6726(8) 0.2115(5) 0.037(3) Uani 1 1 d . U . . .
H1HA H 1.1242 0.6478 0.2181 0.044 Uiso 1 1 calc R U . . .
C2H C 1.0592(8) 0.7208(8) 0.2263(5) 0.042(3) Uani 1 1 d . U . . .
H2HA H 1.0764 0.7285 0.2435 0.050 Uiso 1 1 calc R U . . .
C3H C 1.0057(8) 0.7584(8) 0.2160(5) 0.037(3) Uani 1 1 d . U . . .
H3HA H 0.9862 0.7928 0.2251 0.044 Uiso 1 1 calc R U . . .
C4H C 0.9811(7) 0.7448(7) 0.1919(4) 0.033(3) Uani 1 1 d . U . . .
C5H C 1.0098(7) 0.6941(7) 0.1790(4) 0.031(3) Uani 1 1 d . U . . .
H5HA H 0.9917 0.6840 0.1638 0.037 Uiso 1 1 calc R U . . .
C6H C 0.9232(7) 0.7826(7) 0.1807(5) 0.031(3) Uani 1 1 d . . . . .
C7H C 0.8446(6) 0.8649(7) 0.1831(4) 0.024(3) Uani 1 1 d . . . . .
C8H C 0.8212(7) 0.8530(7) 0.1564(4) 0.030(3) Uani 1 1 d . . . . .
H8HA H 0.7870 0.8794 0.1461 0.036 Uiso 1 1 calc R U . . .
C9H C 0.8517(7) 0.8003(7) 0.1463(5) 0.032(3) Uani 1 1 d . . . . .
C10H C 0.7838(7) 0.7353(6) 0.0842(5) 0.029(3) Uani 1 1 d . . . . .
H10M H 0.7692 0.7218 0.0688 0.035 Uiso 1 1 calc R U . . .
C11H C 0.8593(7) 0.7266(7) 0.1128(4) 0.029(3) Uani 1 1 d . . . . .
H11Q H 0.8971 0.7063 0.1197 0.035 Uiso 1 1 calc R U . . .
C12H C 0.8273(6) 0.7783(7) 0.1241(4) 0.025(3) Uani 1 1 d . . . . .
C13H C 0.7705(7) 0.8045(7) 0.1163(5) 0.032(3) Uani 1 1 d . . . . .
H13E H 0.7456 0.8382 0.1252 0.038 Uiso 1 1 calc R U . . .
C14H C 0.7517(6) 1.0009(7) 0.2379(4) 0.030(3) Uani 1 1 d . . . . .
H14E H 0.7307 1.0313 0.2510 0.036 Uiso 1 1 calc R U . . .
C15H C 0.8365(7) 0.9259(6) 0.2265(4) 0.027(3) Uani 1 1 d . . . . .
H15M H 0.8752 0.9029 0.2309 0.033 Uiso 1 1 calc R U . . .
C16H C 0.8127(7) 0.9144(7) 0.2006(4) 0.031(3) Uani 1 1 d . . . . .
C17H C 0.7551(6) 0.9508(6) 0.1945(4) 0.028(3) Uani 1 1 d . . . . .
H17E H 0.7371 0.9454 0.1767 0.033 Uiso 1 1 calc R U . . .
C1I C 1.1820(11) 0.6613(12) 0.1202(7) 0.071(7) Uani 1 1 d . . . . .
H1IA H 1.1919 0.6541 0.1451 0.085 Uiso 1 1 calc R U . . .
C2I C 1.2100(12) 0.6904(11) 0.0881(6) 0.072(7) Uani 1 1 d . . . . .
H2IA H 1.2425 0.6987 0.0905 0.086 Uiso 1 1 calc R U . . .
C3I C 1.1923(10) 0.7079(12) 0.0526(6) 0.067(7) Uani 1 1 d . . . . .
H3IA H 1.2110 0.7297 0.0305 0.080 Uiso 1 1 calc R U . . .
C4I C 1.1446(7) 0.6925(9) 0.0494(6) 0.044(4) Uani 1 1 d . . . . .
C5I C 1.1216(7) 0.6586(7) 0.0838(5) 0.034(3) Uani 1 1 d . . . . .
H5IA H 1.0909 0.6468 0.0825 0.041 Uiso 1 1 calc R U . . .
C6I C 1.1246(7) 0.7068(7) 0.0128(5) 0.035(4) Uani 1 1 d . . . . .
C7I C 1.0543(7) 0.7103(7) -0.0181(5) 0.034(3) Uani 1 1 d . . . . .
C8I C 1.0859(7) 0.7300(7) -0.0543(5) 0.033(3) Uani 1 1 d . . . . .
H8IA H 1.0721 0.7386 -0.0781 0.040 Uiso 1 1 calc R U . . .
C9I C 1.1373(7) 0.7363(6) -0.0542(4) 0.029(3) Uani 1 1 d . . . . .
C10I C 0.9020(6) 0.6763(6) -0.0087(5) 0.028(3) Uani 1 1 d . . . . .
H10N H 0.8679 0.6673 -0.0065 0.033 Uiso 1 1 calc R U . . .
C11I C 0.9726(7) 0.6757(7) 0.0215(5) 0.032(3) Uani 1 1 d . . . . .
H11R H 0.9894 0.6659 0.0442 0.038 Uiso 1 1 calc R U . . .
C12I C 0.9993(6) 0.7001(6) -0.0151(5) 0.029(3) Uani 1 1 d . . . . .
C13I C 0.9752(6) 0.7098(7) -0.0471(5) 0.033(3) Uani 1 1 d . . . . .
H13F H 0.9936 0.7253 -0.0724 0.039 Uiso 1 1 calc R U . . .
C14I C 1.2586(6) 0.7651(6) -0.1553(4) 0.023(3) Uani 1 1 d . . . . .
H14F H 1.2866 0.7701 -0.1784 0.027 Uiso 1 1 calc R U . . .
C15I C 1.2359(7) 0.7438(7) -0.0881(5) 0.032(3) Uani 1 1 d . . . . .
H15N H 1.2469 0.7342 -0.0631 0.038 Uiso 1 1 calc R U . . .
C16I C 1.1790(6) 0.7495(7) -0.0899(5) 0.029(3) Uani 1 1 d . . . . .
C17I C 1.1666(7) 0.7631(7) -0.1277(5) 0.033(3) Uani 1 1 d . . . . .
H17F H 1.1290 0.7662 -0.1307 0.040 Uiso 1 1 calc R U . . .
C1J C 0.7943(8) 1.1970(8) -0.2013(6) 0.053(5) Uani 1 1 d . . . . .
H1JA H 0.7717 1.2366 -0.2028 0.064 Uiso 1 1 calc R U . . .
C2J C 0.8533(9) 1.1822(10) -0.2169(9) 0.084(9) Uani 1 1 d . . . . .
H2JA H 0.8703 1.2108 -0.2324 0.101 Uiso 1 1 calc R U . . .
C3J C 0.8870(9) 1.1236(10) -0.2090(9) 0.093(11) Uani 1 1 d . . . . .
H3JA H 0.9285 1.1124 -0.2159 0.111 Uiso 1 1 calc R U . . .
C4J C 0.8602(8) 1.0818(8) -0.1912(6) 0.055(6) Uani 1 1 d . . . . .
C5J C 0.8001(7) 1.1001(7) -0.1778(5) 0.033(3) Uani 1 1 d . . . . .
H5JA H 0.7813 1.0723 -0.1639 0.039 Uiso 1 1 calc R U . . .
N2J N 0.9526(6) 1.0053(6) -0.1971(5) 0.052(4) Uani 1 1 d . U . . .
C6J C 0.8960(7) 1.0189(8) -0.1810(6) 0.049(4) Uani 1 1 d . U . . .
N3J N 0.8661(6) 0.9839(6) -0.1606(5) 0.045(4) Uani 1 1 d . U . . .
C7J C 0.9829(6) 0.9491(8) -0.1918(5) 0.038(3) Uani 1 1 d . U . . .
C8J C 0.9568(7) 0.9067(7) -0.1702(5) 0.039(4) Uani 1 1 d . U . . .
H8JA H 0.9784 0.8666 -0.1657 0.047 Uiso 1 1 calc R U . . .
C9J C 0.8965(7) 0.9279(7) -0.1555(5) 0.035(3) Uani 1 1 d . U . . .
C10J C 0.8037(7) 0.8139(7) -0.0903(5) 0.034(3) Uani 1 1 d . . . . .
H10O H 0.7823 0.7887 -0.0752 0.040 Uiso 1 1 calc R U . . .
C11J C 0.8031(6) 0.9083(8) -0.1195(5) 0.033(4) Uani 1 1 d . . . . .
H11S H 0.7826 0.9487 -0.1258 0.040 Uiso 1 1 calc R U . . .
C12J C 0.8648(6) 0.8871(6) -0.1322(5) 0.030(3) Uani 1 1 d . . . . .
C13J C 0.8918(7) 0.8275(7) -0.1225(5) 0.034(3) Uani 1 1 d . . . . .
H13G H 0.9329 0.8116 -0.1303 0.041 Uiso 1 1 calc R U . . .
C14J C 1.1601(6) 0.9027(6) -0.2405(4) 0.027(3) Uani 1 1 d . . . . .
H14G H 1.2007 0.8921 -0.2510 0.032 Uiso 1 1 calc R U . . .
C15J C 1.0700(6) 0.9735(6) -0.2321(4) 0.026(3) Uani 1 1 d . . . . .
H15O H 1.0454 1.0128 -0.2371 0.031 Uiso 1 1 calc R U . . .
C16J C 1.0453(7) 0.9312(6) -0.2077(5) 0.031(3) Uani 1 1 d . . . . .
C17J C 1.0820(6) 0.8755(6) -0.2021(5) 0.030(3) Uani 1 1 d . . . . .
H17G H 1.0674 0.8454 -0.1859 0.035 Uiso 1 1 calc R U . . .
N1A N 0.4262(5) 0.4023(5) 0.7719(3) 0.026(3) Uani 1 1 d . . . . .
N2A N 0.5926(5) 0.3077(5) 0.6859(3) 0.024(2) Uani 1 1 d . . . . .
N3A N 0.5861(5) 0.3935(5) 0.7008(4) 0.025(2) Uani 1 1 d . . . . .
N1B N 0.2623(5) 0.3096(5) 0.6673(3) 0.025(3) Uani 1 1 d . . . . .
N2B N 0.3651(5) 0.2635(5) 0.5657(4) 0.025(2) Uani 1 1 d . . . . .
N3B N 0.4498(5) 0.2273(5) 0.5951(3) 0.027(3) Uani 1 1 d . . . . .
N4B N 0.6233(5) 0.1279(5) 0.6006(3) 0.018(2) Uani 1 1 d . . . . .
N5B N 0.6398(5) 0.1195(5) 0.5362(3) 0.020(2) Uani 1 1 d . . . . .
N6B N 0.2772(5) 0.2932(5) 0.4758(4) 0.024(2) Uani 1 1 d . . . . .
N7B N 0.3652(5) 0.2488(5) 0.4377(3) 0.023(2) Uani 1 1 d . . . . .
N1C N 0.3445(5) 0.5174(5) 0.7522(4) 0.029(3) Uani 1 1 d . . . . .
N2C N 0.4123(5) 0.6346(5) 0.6687(4) 0.026(3) Uani 1 1 d . . . . .
N3C N 0.3254(5) 0.6764(5) 0.6405(4) 0.025(2) Uani 1 1 d . . . . .
N4C N 0.5645(5) 0.6343(5) 0.6889(4) 0.025(2) Uani 1 1 d . . . . .
N5C N 0.5619(5) 0.7180(5) 0.6376(4) 0.023(2) Uani 1 1 d . . . . .
N6C N 0.2160(5) 0.8058(5) 0.5671(3) 0.022(2) Uani 1 1 d . . . . .
N7C N 0.2866(5) 0.8509(4) 0.5417(3) 0.018(2) Uani 1 1 d . . . . .
N1D N 0.8282(5) 0.5782(6) 0.3431(4) 0.031(3) Uani 1 1 d . . . . .
N2D N 0.8113(5) 0.4950(5) 0.4597(3) 0.026(3) Uani 1 1 d . . . . .
N3D N 0.8220(6) 0.4072(5) 0.4446(4) 0.035(3) Uani 1 1 d . . . . .
N4D N 0.8468(5) 0.2339(5) 0.4723(4) 0.031(3) Uani 1 1 d . . . . .
N5D N 0.8411(5) 0.2281(5) 0.5394(4) 0.026(3) Uani 1 1 d . . . . .
N6D N 0.8039(5) 0.5881(5) 0.5355(3) 0.023(2) Uani 1 1 d . . . . .
N7D N 0.8075(5) 0.5076(5) 0.5889(4) 0.021(2) Uani 1 1 d . . . . .
N1G N 0.6762(6) 1.2019(7) -0.1232(4) 0.040(3) Uani 1 1 d . . . . .
N2G N 0.6877(6) 1.0709(6) -0.0208(3) 0.033(3) Uani 1 1 d . . . . .
N3G N 0.6768(6) 1.1376(6) 0.0158(3) 0.032(3) Uani 1 1 d . . . . .
N4G N 0.6535(5) 1.1846(6) 0.1188(4) 0.030(3) Uani 1 1 d . . . . .
N5G N 0.6573(5) 1.0912(6) 0.1547(4) 0.030(3) Uani 1 1 d . . . . .
N6G N 0.6930(5) 0.9143(6) -0.0304(4) 0.026(3) Uani 1 1 d . . . . .
N7G N 0.6855(5) 0.8779(6) 0.0385(4) 0.029(3) Uani 1 1 d . . . . .
N2H N 0.8950(5) 0.8304(6) 0.1947(4) 0.027(3) Uani 1 1 d . . . . .
N3H N 0.9021(5) 0.7656(5) 0.1579(3) 0.027(3) Uani 1 1 d . . . . .
N4H N 0.8406(5) 0.7036(7) 0.0929(4) 0.036(3) Uani 1 1 d . . . . .
N5H N 0.7503(5) 0.7819(5) 0.0958(4) 0.029(3) Uani 1 1 d . . . . .
N6H N 0.8065(5) 0.9682(5) 0.2452(4) 0.028(3) Uani 1 1 d . . . . .
N7H N 0.7255(5) 0.9938(6) 0.2142(4) 0.028(3) Uani 1 1 d . . . . .
N1I N 1.1400(7) 0.6422(8) 0.1175(4) 0.048(4) Uani 1 1 d . . . . .
N2I N 1.0736(6) 0.6995(7) 0.0149(4) 0.039(3) Uani 1 1 d . . . . .
N3I N 1.1569(6) 0.7248(6) -0.0199(4) 0.035(3) Uani 1 1 d . . . . .
N4I N 0.9215(5) 0.6662(6) 0.0240(4) 0.031(3) Uani 1 1 d . . . . .
N5I N 0.9262(6) 0.6978(6) -0.0440(4) 0.031(3) Uani 1 1 d . . . . .
N6I N 1.2753(6) 0.7515(5) -0.1204(4) 0.033(3) Uani 1 1 d . . . . .
N7I N 1.2058(5) 0.7719(5) -0.1595(3) 0.023(2) Uani 1 1 d . . . . .
N1J N 0.7683(6) 1.1565(6) -0.1842(4) 0.039(3) Uani 1 1 d . . . . .
N4J N 0.7742(5) 0.8723(6) -0.0991(4) 0.029(3) Uani 1 1 d . . . . .
N5J N 0.8605(6) 0.7914(6) -0.1018(4) 0.032(3) Uani 1 1 d . . . . .
N6J N 1.1275(5) 0.9603(5) -0.2487(4) 0.031(3) Uani 1 1 d . . . . .
N7J N 1.1397(5) 0.8621(5) -0.2196(4) 0.028(3) Uani 1 1 d . . . . .
N11 N 0.7375(6) 0.0318(6) 0.4524(4) 0.036(3) Uani 1 1 d . U . . .
H11E H 0.7247 0.0503 0.4290 0.043 Uiso 1 1 calc R U . . .
H11F H 0.7760 0.0278 0.4488 0.043 Uiso 1 1 calc R U . . .
N12 N 0.6674(8) 0.0071(6) 0.5236(5) 0.054(5) Uani 1 1 d . U . . .
H12A H 0.6730 -0.0029 0.5489 0.065 Uiso 1 1 calc R U . . .
H12B H 0.6291 0.0138 0.5234 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7301(13) -0.0258(9) 0.4664(7) 0.074(7) Uani 1 1 d . U . . .
H11G H 0.7060 -0.0280 0.4499 0.088 Uiso 1 1 calc R U . . .
H11H H 0.7691 -0.0555 0.4626 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7055(16) -0.0386(11) 0.5036(9) 0.113(10) Uani 1 1 d . U . . .
H12C H 0.7375 -0.0629 0.5188 0.136 Uiso 1 1 calc R U . . .
H12D H 0.6824 -0.0631 0.5054 0.136 Uiso 1 1 calc R U . . .
N21 N 0.8999(6) 0.6327(6) 0.5175(5) 0.039(3) Uani 1 1 d . U . . .
H21A H 0.9085 0.6123 0.5418 0.047 Uiso 1 1 calc R U . . .
H21B H 0.9150 0.6080 0.5014 0.047 Uiso 1 1 calc R U . . .
N22 N 0.8268(6) 0.7435(6) 0.5115(5) 0.047(4) Uani 1 1 d . U . . .
H22A H 0.8251 0.7640 0.4863 0.056 Uiso 1 1 calc R U . . .
H22B H 0.7995 0.7654 0.5277 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9261(8) 0.6790(9) 0.5026(8) 0.062(5) Uani 1 1 d . U . . .
H21C H 0.9299 0.6918 0.4737 0.074 Uiso 1 1 calc R U . . .
H21D H 0.9655 0.6651 0.5097 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8869(8) 0.7271(9) 0.5206(7) 0.056(5) Uani 1 1 d . U . . .
H22C H 0.8858 0.7151 0.5494 0.067 Uiso 1 1 calc R U . . .
H22D H 0.9012 0.7605 0.5100 0.067 Uiso 1 1 calc R U . . .
C31 C 0.9148(8) 0.4091(10) 0.6915(6) 0.055(5) Uani 1 1 d . . . . .
H31A H 0.9337 0.3725 0.6828 0.066 Uiso 1 1 calc R U . . .
H31B H 0.9271 0.4035 0.7165 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9330(9) 0.4576(9) 0.6604(6) 0.048(5) Uani 1 1 d . . . . .
H32A H 0.9182 0.4930 0.6704 0.058 Uiso 1 1 calc R U . . .
H32B H 0.9762 0.4460 0.6538 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6076(15) 0.5466(11) 0.8161(7) 0.093(10) Uani 1 1 d . . . . .
H41A H 0.6365 0.5358 0.8334 0.111 Uiso 1 1 calc R U . . .
H41B H 0.5766 0.5298 0.8312 0.111 Uiso 1 1 calc R U . . .
C42 C 0.5825(13) 0.6060(10) 0.8070(7) 0.082(9) Uani 1 1 d . . . . .
H42A H 0.6116 0.6231 0.8070 0.099 Uiso 1 1 calc R U . . .
H42B H 0.5490 0.6172 0.8280 0.099 Uiso 1 1 calc R U . . .
C51 C 0.6195(15) 0.8813(13) 0.6163(11) 0.107(12) Uani 1 1 d . . . . .
H51A H 0.6525 0.8635 0.6311 0.128 Uiso 1 1 calc R U . . .
H51B H 0.6177 0.9216 0.6031 0.128 Uiso 1 1 calc R U . . .
C52 C 0.5652(11) 0.8814(10) 0.6436(8) 0.071(7) Uani 1 1 d . . . . .
H52A H 0.5316 0.9101 0.6311 0.085 Uiso 1 1 calc R U . . .
H52B H 0.5650 0.8930 0.6671 0.085 Uiso 1 1 calc R U . . .
C61 C 0.8025(8) 0.9331(8) 0.3686(5) 0.042(4) Uani 1 1 d . . . . .
H61A H 0.7987 0.8993 0.3902 0.050 Uiso 1 1 calc R U . . .
H61B H 0.7671 0.9668 0.3726 0.050 Uiso 1 1 calc R U . . .
C62 C 0.8573(9) 0.9457(8) 0.3686(6) 0.050(5) Uani 1 1 d . . . . .
H62A H 0.8520 0.9612 0.3915 0.060 Uiso 1 1 calc R U . . .
H62B H 0.8920 0.9102 0.3695 0.060 Uiso 1 1 calc R U . . .
C71 C 0.9622(7) 0.1477(9) 0.3680(6) 0.048(5) Uani 1 1 d . . . . .
H71A H 0.9832 0.1152 0.3550 0.058 Uiso 1 1 calc R U . . .
H71B H 0.9612 0.1843 0.3482 0.058 Uiso 1 1 calc R U . . .
C72 C 0.9913(9) 0.1414(10) 0.3990(8) 0.064(7) Uani 1 1 d . . . . .
H72A H 1.0289 0.1486 0.3873 0.077 Uiso 1 1 calc R U . . .
H72B H 1.0000 0.1012 0.4151 0.077 Uiso 1 1 calc R U . . .
C81 C 0.0672(8) 0.3113(10) 0.6951(11) 0.104(13) Uani 1 1 d . . . . .
H81A H 0.0438 0.3166 0.7211 0.125 Uiso 1 1 calc R U . . .
H81B H 0.0409 0.3105 0.6795 0.125 Uiso 1 1 calc R U . . .
C82 C 0.1101(9) 0.2590(10) 0.7005(10) 0.093(11) Uani 1 1 d . . . . .
H82A H 0.1026 0.2346 0.6876 0.111 Uiso 1 1 calc R U . . .
H82B H 0.1059 0.2409 0.7290 0.111 Uiso 1 1 calc R U . . .
N91 N 1.2375(7) 0.6940(7) -0.2114(5) 0.047(4) Uani 1 1 d . U . . .
H91C H 1.2752 0.6879 -0.2102 0.057 Uiso 1 1 calc R U . . .
H91D H 1.2230 0.6714 -0.1894 0.057 Uiso 1 1 calc R U . . .
N92 N 1.1776(8) 0.7745(7) -0.2639(5) 0.055(4) Uani 1 1 d . U . . .
H92C H 1.1387 0.7908 -0.2653 0.066 Uiso 1 1 calc R U . . .
H92D H 1.1969 0.7957 -0.2839 0.066 Uiso 1 1 calc R U . . .
C91 C 1.2358(13) 0.6775(10) -0.2469(8) 0.079(7) Uani 1 1 d . U . . .
H91A H 1.2753 0.6698 -0.2632 0.095 Uiso 1 1 calc R U . . .
H91B H 1.2266 0.6411 -0.2382 0.095 Uiso 1 1 calc R U . . .
C92 C 1.1980(16) 0.7162(11) -0.2686(9) 0.103(9) Uani 1 1 d . U . . .
H92A H 1.1635 0.7036 -0.2631 0.123 Uiso 1 1 calc R U . . .
H92B H 1.2158 0.7167 -0.2964 0.123 Uiso 1 1 calc R U . . .
C101 C 0.6923(11) -0.0062(9) 0.7140(7) 0.063(6) Uani 1 1 d . . . . .
H10E H 0.6959 -0.0235 0.7420 0.075 Uiso 1 1 calc R U . . .
H10F H 0.7273 -0.0277 0.6978 0.075 Uiso 1 1 calc R U . . .
C102 C 0.6362(9) -0.0082(8) 0.7058(5) 0.046(5) Uani 1 1 d . . . . .
H10G H 0.6402 -0.0485 0.7076 0.055 Uiso 1 1 calc R U . . .
H10H H 0.6022 0.0070 0.7253 0.055 Uiso 1 1 calc R U . . .
C111 C 0.4120(10) 0.4608(10) 0.8737(7) 0.059(6) Uani 1 1 d . . . . .
H11I H 0.4094 0.4377 0.9012 0.071 Uiso 1 1 calc R U . . .
H11J H 0.4443 0.4765 0.8683 0.071 Uiso 1 1 calc R U . . .
C112 C 0.3566(14) 0.5086(11) 0.8686(7) 0.085(9) Uani 1 1 d . . . . .
H11K H 0.3559 0.5401 0.8789 0.102 Uiso 1 1 calc R U . . .
H11L H 0.3237 0.4950 0.8842 0.102 Uiso 1 1 calc R U . . .
C121 C 0.5199(9) 1.0413(10) 0.2412(8) 0.066(7) Uani 1 1 d . . . . .
H12E H 0.4790 1.0662 0.2477 0.080 Uiso 1 1 calc R U . . .
H12F H 0.5194 1.0080 0.2336 0.080 Uiso 1 1 calc R U . . .
C122 C 0.5487(11) 1.0215(10) 0.2744(7) 0.068(7) Uani 1 1 d . . . . .
H12G H 0.5309 0.9954 0.2958 0.082 Uiso 1 1 calc R U . . .
H12H H 0.5449 1.0547 0.2841 0.082 Uiso 1 1 calc R U . . .
N131 N 0.6233(8) 1.3524(7) 0.1131(6) 0.062(5) Uani 1 1 d . U . . .
H13I H 0.6354 1.3549 0.1338 0.074 Uiso 1 1 calc R U . . .
H13J H 0.6445 1.3676 0.0907 0.074 Uiso 1 1 calc R U . . .
N132 N 0.5565(7) 1.2945(10) 0.1099(6) 0.073(5) Uani 1 1 d . U . . .
H13K H 0.5534 1.2850 0.0887 0.087 Uiso 1 1 calc R U . . .
H13L H 0.5356 1.2776 0.1317 0.087 Uiso 1 1 calc R U . . .
C131 C 0.5648(12) 1.3851(14) 0.1138(13) 0.112(8) Uani 1 1 d . U . . .
H13M H 0.5472 1.3928 0.1402 0.134 Uiso 1 1 calc R U . . .
H13N H 0.5609 1.4227 0.0946 0.134 Uiso 1 1 calc R U . . .
C132 C 0.5348(13) 1.3562(16) 0.1047(12) 0.119(9) Uani 1 1 d . U . . .
H13O H 0.5303 1.3734 0.0769 0.142 Uiso 1 1 calc R U . . .
H13P H 0.4949 1.3662 0.1204 0.142 Uiso 1 1 calc R U . . .
C141 C 0.9157(12) 0.5056(9) 0.1011(8) 0.074(7) Uani 1 1 d . . . . .
H14I H 0.9487 0.4943 0.1152 0.089 Uiso 1 1 calc R U . . .
H14J H 0.9169 0.4710 0.0942 0.089 Uiso 1 1 calc R U . . .
C142 C 0.8592(17) 0.5281(12) 0.1266(10) 0.121(15) Uani 1 1 d . . . . .
H14K H 0.8268 0.5287 0.1158 0.145 Uiso 1 1 calc R U . . .
H14L H 0.8592 0.5019 0.1531 0.145 Uiso 1 1 calc R U . . .
C151 C 0.9280(13) 0.1363(13) 0.6539(11) 0.099(11) Uani 1 1 d . . . . .
H15E H 0.9423 0.1071 0.6775 0.119 Uiso 1 1 calc R U . . .
H15F H 0.9235 0.1750 0.6561 0.119 Uiso 1 1 calc R U . . .
C152 C 0.9684(12) 0.1225(12) 0.6172(11) 0.097(11) Uani 1 1 d . . . . .
H15G H 0.9765 0.0818 0.6175 0.116 Uiso 1 1 calc R U . . .
H15H H 1.0060 0.1277 0.6158 0.116 Uiso 1 1 calc R U . . .
N161 N 0.5807(7) 0.8499(8) 0.0795(5) 0.054(4) Uani 1 1 d . U . . .
H16A H 0.5626 0.8842 0.0866 0.064 Uiso 1 1 calc R U . . .
H16B H 0.5784 0.8562 0.0539 0.064 Uiso 1 1 calc R U . . .
N162 N 0.6381(7) 0.7624(7) 0.1334(5) 0.046(4) Uani 1 1 d . U . . .
H16C H 0.6506 0.7269 0.1282 0.056 Uiso 1 1 calc R U . . .
H16D H 0.6529 0.7591 0.1545 0.056 Uiso 1 1 calc R U . . .
C161 C 0.5507(9) 0.8082(12) 0.1040(6) 0.066(5) Uani 1 1 d . U . . .
H16E H 0.5077 0.8277 0.1084 0.079 Uiso 1 1 calc R U . . .
H16F H 0.5597 0.7767 0.0911 0.079 Uiso 1 1 calc R U . . .
C162 C 0.5728(9) 0.7852(12) 0.1415(6) 0.063(5) Uani 1 1 d . U . . .
H16G H 0.5573 0.7539 0.1581 0.076 Uiso 1 1 calc R U . . .
H16H H 0.5595 0.8162 0.1557 0.076 Uiso 1 1 calc R U . . .
C171 C 0.5740(10) 1.1882(11) -0.1954(8) 0.071(7) Uani 1 1 d . . . . .
H17I H 0.5342 1.2133 -0.2006 0.085 Uiso 1 1 calc R U . . .
H17J H 0.5740 1.1481 -0.1840 0.085 Uiso 1 1 calc R U . . .
C172 C 0.6170(10) 1.1915(10) -0.2322(7) 0.061(6) Uani 1 1 d . . . . .
H17K H 0.6105 1.1730 -0.2499 0.073 Uiso 1 1 calc R U . . .
H17L H 0.6121 1.2324 -0.2458 0.073 Uiso 1 1 calc R U . . .
C181 C 0.5708(8) 0.9103(9) -0.0908(6) 0.047(5) Uani 1 1 d . . . . .
H18A H 0.5343 0.9014 -0.0780 0.056 Uiso 1 1 calc R U . . .
H18B H 0.5612 0.9470 -0.1111 0.056 Uiso 1 1 calc R U . . .
C182 C 0.6144(10) 0.8620(14) -0.1092(7) 0.080(9) Uani 1 1 d . . . . .
H18C H 0.6005 0.8606 -0.1317 0.096 Uiso 1 1 calc R U . . .
H18D H 0.6195 0.8244 -0.0898 0.096 Uiso 1 1 calc R U . . .
C191 C 0.9461(13) 0.6116(10) -0.1306(8) 0.080(9) Uani 1 1 d . . . . .
H19A H 0.9536 0.5703 -0.1284 0.096 Uiso 1 1 calc R U . . .
H19B H 0.9808 0.6217 -0.1470 0.096 Uiso 1 1 calc R U . . .
C192 C 0.8944(11) 0.6473(8) -0.1487(8) 0.064(6) Uani 1 1 d . . . . .
H19C H 0.8618 0.6317 -0.1360 0.076 Uiso 1 1 calc R U . . .
H19D H 0.9030 0.6476 -0.1769 0.076 Uiso 1 1 calc R U . . .
C201 C 1.1463(10) 0.4681(9) 0.1691(8) 0.067(7) Uani 1 1 d . . . . .
H20A H 1.1779 0.4520 0.1850 0.081 Uiso 1 1 calc R U . . .
H20B H 1.1510 0.4394 0.1547 0.081 Uiso 1 1 calc R U . . .
C202 C 1.0884(11) 0.4806(9) 0.1947(7) 0.061(6) Uani 1 1 d . . . . .
H20C H 1.0571 0.4895 0.1797 0.073 Uiso 1 1 calc R U . . .
H20D H 1.0871 0.4469 0.2169 0.073 Uiso 1 1 calc R U . . .
N31 N 0.8510(5) 0.4254(6) 0.6970(4) 0.031(3) Uani 1 1 d . . . . .
H31C H 0.8338 0.4484 0.7143 0.037 Uiso 1 1 calc R U . . .
H31D H 0.8401 0.3932 0.7068 0.037 Uiso 1 1 calc R U . . .
N32 N 0.9088(6) 0.4684(6) 0.6264(4) 0.038(3) Uani 1 1 d . . . . .
H32C H 0.9302 0.4405 0.6130 0.045 Uiso 1 1 calc R U . . .
H32D H 0.9097 0.5032 0.6103 0.045 Uiso 1 1 calc R U . . .
N41 N 0.6363(6) 0.5208(6) 0.7832(4) 0.034(3) Uani 1 1 d . . . . .
H41C H 0.6302 0.4866 0.7879 0.041 Uiso 1 1 calc R U . . .
H41D H 0.6756 0.5137 0.7795 0.041 Uiso 1 1 calc R U . . .
N42 N 0.5623(6) 0.6304(6) 0.7699(5) 0.041(3) Uani 1 1 d . . . . .
H42C H 0.5692 0.6644 0.7583 0.049 Uiso 1 1 calc R U . . .
H42D H 0.5230 0.6376 0.7737 0.049 Uiso 1 1 calc R U . . .
N51 N 0.6302(8) 0.8496(6) 0.5869(5) 0.051(4) Uani 1 1 d . . . . .
H51C H 0.6694 0.8349 0.5786 0.061 Uiso 1 1 calc R U . . .
H51D H 0.6132 0.8738 0.5659 0.061 Uiso 1 1 calc R U . . .
N52 N 0.5589(6) 0.8239(6) 0.6554(5) 0.040(3) Uani 1 1 d . . . . .
H52C H 0.5203 0.8274 0.6622 0.048 Uiso 1 1 calc R U . . .
H52D H 0.5766 0.8024 0.6767 0.048 Uiso 1 1 calc R U . . .
N61 N 0.8082(6) 0.9210(6) 0.3299(4) 0.034(3) Uani 1 1 d . . . . .
H61C H 0.7727 0.9236 0.3262 0.041 Uiso 1 1 calc R U . . .
H61D H 0.8334 0.8847 0.3293 0.041 Uiso 1 1 calc R U . . .
N62 N 0.8642(6) 0.9885(6) 0.3322(4) 0.031(3) Uani 1 1 d . . . . .
H62C H 0.9026 0.9861 0.3253 0.037 Uiso 1 1 calc R U . . .
H62D H 0.8431 1.0243 0.3364 0.037 Uiso 1 1 calc R U . . .
N71 N 0.9013(6) 0.1477(6) 0.3864(5) 0.041(4) Uani 1 1 d . . . . .
H71C H 0.9014 0.1106 0.3965 0.050 Uiso 1 1 calc R U . . .
H71D H 0.8778 0.1647 0.3677 0.050 Uiso 1 1 calc R U . . .
N72 N 0.9554(6) 0.1819(7) 0.4247(6) 0.049(4) Uani 1 1 d . . . . .
H72C H 0.9608 0.2169 0.4142 0.059 Uiso 1 1 calc R U . . .
H72D H 0.9661 0.1676 0.4489 0.059 Uiso 1 1 calc R U . . .
N81 N 0.0860(5) 0.3610(6) 0.6760(4) 0.040(3) Uani 1 1 d . . . . .
H81C H 0.0677 0.3884 0.6901 0.048 Uiso 1 1 calc R U . . .
H81D H 0.0758 0.3763 0.6517 0.048 Uiso 1 1 calc R U . . .
N82 N 0.1707(6) 0.2567(6) 0.6866(4) 0.034(3) Uani 1 1 d . . . . .
H82C H 0.1857 0.2406 0.6656 0.041 Uiso 1 1 calc R U . . .
H82D H 0.1924 0.2346 0.7058 0.041 Uiso 1 1 calc R U . . .
N101 N 0.6867(7) 0.0554(6) 0.7037(4) 0.044(4) Uani 1 1 d . . . . .
H10I H 0.7224 0.0588 0.7010 0.053 Uiso 1 1 calc R U . . .
H10J H 0.6622 0.0723 0.7232 0.053 Uiso 1 1 calc R U . . .
N102 N 0.6274(7) 0.0276(6) 0.6658(4) 0.041(3) Uani 1 1 d . . . . .
H10K H 0.5888 0.0402 0.6641 0.049 Uiso 1 1 calc R U . . .
H10L H 0.6478 0.0057 0.6480 0.049 Uiso 1 1 calc R U . . .
N111 N 0.4247(7) 0.4235(6) 0.8471(4) 0.043(4) Uani 1 1 d . . . . .
H11M H 0.4114 0.3933 0.8599 0.052 Uiso 1 1 calc R U . . .
H11N H 0.4642 0.4090 0.8395 0.052 Uiso 1 1 calc R U . . .
N112 N 0.3485(6) 0.5316(5) 0.8273(4) 0.034(3) Uani 1 1 d . . . . .
H11O H 0.3648 0.5600 0.8157 0.041 Uiso 1 1 calc R U . . .
H11P H 0.3096 0.5471 0.8260 0.041 Uiso 1 1 calc R U . . .
N121 N 0.5529(6) 1.0747(7) 0.2084(5) 0.047(4) Uani 1 1 d . . . . .
H12I H 0.5409 1.1116 0.2108 0.056 Uiso 1 1 calc R U . . .
H12J H 0.5452 1.0757 0.1851 0.056 Uiso 1 1 calc R U . . .
N122 N 0.6138(7) 0.9890(8) 0.2613(4) 0.051(4) Uani 1 1 d . . . . .
H12K H 0.6183 0.9535 0.2588 0.062 Uiso 1 1 calc R U . . .
H12L H 0.6355 0.9843 0.2792 0.062 Uiso 1 1 calc R U . . .
N141 N 0.9212(7) 0.5507(6) 0.0656(5) 0.047(4) Uani 1 1 d . . . . .
H14M H 0.9042 0.5485 0.0473 0.056 Uiso 1 1 calc R U . . .
H14N H 0.9597 0.5454 0.0557 0.056 Uiso 1 1 calc R U . . .
N142 N 0.8496(8) 0.5852(7) 0.1295(5) 0.057(5) Uani 1 1 d . . . . .
H14O H 0.8677 0.5833 0.1487 0.068 Uiso 1 1 calc R U . . .
H14P H 0.8106 0.6039 0.1357 0.068 Uiso 1 1 calc R U . . .
N151 N 0.8710(9) 0.1343(8) 0.6489(6) 0.068(6) Uani 1 1 d . . . . .
H15I H 0.8414 0.1494 0.6673 0.082 Uiso 1 1 calc R U . . .
H15J H 0.8738 0.0970 0.6523 0.082 Uiso 1 1 calc R U . . .
N152 N 0.9400(7) 0.1631(7) 0.5809(7) 0.066(6) Uani 1 1 d . . . . .
H15K H 0.9546 0.1457 0.5604 0.079 Uiso 1 1 calc R U . . .
H15L H 0.9483 0.1966 0.5736 0.079 Uiso 1 1 calc R U . . .
N171 N 0.5918(7) 1.2077(10) -0.1687(7) 0.081(7) Uani 1 1 d . . . . .
H17M H 0.5759 1.1941 -0.1436 0.098 Uiso 1 1 calc R U . . .
H17N H 0.5777 1.2470 -0.1740 0.098 Uiso 1 1 calc R U . . .
N172 N 0.6771(7) 1.1614(7) -0.2227(4) 0.044(4) Uani 1 1 d . . . . .
H17O H 0.7035 1.1731 -0.2430 0.053 Uiso 1 1 calc R U . . .
H17P H 0.6864 1.1225 -0.2187 0.053 Uiso 1 1 calc R U . . .
N181 N 0.5984(5) 0.9152(8) -0.0616(5) 0.044(4) Uani 1 1 d . . . . .
H18E H 0.5914 0.8904 -0.0383 0.052 Uiso 1 1 calc R U . . .
H18F H 0.5823 0.9517 -0.0579 0.052 Uiso 1 1 calc R U . . .
N182 N 0.6700(7) 0.8741(9) -0.1223(5) 0.054(5) Uani 1 1 d . . . . .
H18G H 0.6678 0.9033 -0.1444 0.065 Uiso 1 1 calc R U . . .
H18H H 0.6996 0.8421 -0.1280 0.065 Uiso 1 1 calc R U . . .
N191 N 0.9364(7) 0.6217(7) -0.0917(6) 0.053(4) Uani 1 1 d . . . . .
H19E H 0.9712 0.6083 -0.0830 0.063 Uiso 1 1 calc R U . . .
H19F H 0.9128 0.6023 -0.0745 0.063 Uiso 1 1 calc R U . . .
N192 N 0.8777(8) 0.7072(7) -0.1437(5) 0.052(4) Uani 1 1 d . . . . .
H19G H 0.8384 0.7250 -0.1429 0.062 Uiso 1 1 calc R U . . .
H19H H 0.8962 0.7279 -0.1646 0.062 Uiso 1 1 calc R U . . .
N201 N 1.1497(7) 0.5206(7) 0.1422(5) 0.045(4) Uani 1 1 d . . . . .
H20E H 1.1345 0.5255 0.1208 0.054 Uiso 1 1 calc R U . . .
H20F H 1.1880 0.5179 0.1340 0.054 Uiso 1 1 calc R U . . .
N202 N 1.0801(6) 0.5310(7) 0.2092(5) 0.052(4) Uani 1 1 d . . . . .
H20G H 1.1011 0.5197 0.2289 0.062 Uiso 1 1 calc R U . . .
H20H H 1.0416 0.5470 0.2189 0.062 Uiso 1 1 calc R U . . .
N1N N 0.8348(6) 0.8162(6) 0.9966(4) 0.040(3) Uiso 1 1 d . . . . .
O2N O 0.8412(8) 0.8554(8) 0.9673(5) 0.078(5) Uiso 1 1 d . . . . .
O3N O 0.8553(9) 0.8092(9) 1.0266(6) 0.090(6) Uiso 1 1 d . . . . .
O4N O 0.8069(6) 0.7862(6) 0.9972(4) 0.049(3) Uiso 1 1 d . . . . .
N5N N 0.5156(7) 0.1697(7) 0.7134(5) 0.042(3) Uiso 1 1 d . . . . .
O6N O 0.5284(6) 0.2023(6) 0.6813(4) 0.055(3) Uiso 1 1 d . . . . .
O7N O 0.4668(7) 0.1808(7) 0.7351(5) 0.063(4) Uiso 1 1 d . . . . .
O8N O 0.5548(12) 0.1276(11) 0.7250(8) 0.122(8) Uiso 1 1 d . . . . .
N9N N 0.0522(8) 0.7292(8) 0.8446(5) 0.054(4) Uiso 1 1 d . . . . .
O10N O 0.0340(5) 0.7688(5) 0.8622(4) 0.043(3) Uiso 1 1 d . . . . .
O11N O 0.1034(9) 0.7121(8) 0.8288(6) 0.083(5) Uiso 1 1 d . . . . .
O12N O 0.0217(14) 0.7006(14) 0.8462(10) 0.154(11) Uiso 1 1 d . . . . .
N13N N 0.8011(6) 0.1259(6) 0.3515(4) 0.038(3) Uiso 1 1 d . . . . .
O14N O 0.7869(5) 0.1143(5) 0.3252(4) 0.044(3) Uiso 1 1 d . . . . .
O15N O 0.8019(6) 0.1762(5) 0.3473(4) 0.046(3) Uiso 1 1 d . . . . .
O16N O 0.8135(6) 0.0894(6) 0.3828(4) 0.047(3) Uiso 1 1 d . . . . .
N17N N 0.5490(6) 0.1392(6) 0.4411(4) 0.033(3) Uiso 1 1 d . . . . .
O18N O 0.5408(5) 0.1850(4) 0.4479(3) 0.030(2) Uiso 1 1 d . . . . .
O19N O 0.5117(6) 0.1359(6) 0.4251(4) 0.051(3) Uiso 1 1 d . . . . .
O20N O 0.5927(7) 0.0970(7) 0.4478(5) 0.065(4) Uiso 1 1 d . . . . .
N21N N 0.2496(7) 0.1929(7) 0.7636(5) 0.053(4) Uiso 1 1 d D . . . .
O22N O 0.2510(7) 0.1680(6) 0.7391(4) 0.066(4) Uiso 1 1 d D . . . .
O23N O 0.2893(7) 0.1732(7) 0.7841(5) 0.067(4) Uiso 1 1 d D . . . .
O24N O 0.2101(7) 0.2425(7) 0.7674(5) 0.076(5) Uiso 1 1 d D . . . .
N25N N 0.8457(7) 0.3244(7) 0.3474(5) 0.049(4) Uiso 1 1 d . . . . .
O26N O 0.8113(6) 0.3353(6) 0.3766(4) 0.055(3) Uiso 1 1 d . . . . .
O27N O 0.8555(7) 0.3658(7) 0.3178(5) 0.067(4) Uiso 1 1 d . . . . .
O28N O 0.8728(10) 0.2736(10) 0.3441(7) 0.102(6) Uiso 1 1 d . . . . .
N29N N 0.5584(9) 1.0147(9) -0.0042(6) 0.069(5) Uiso 1 1 d . . . . .
O30N O 0.5650(7) 0.9631(7) 0.0161(5) 0.066(4) Uiso 1 1 d . . . . .
O31N O 0.5472(7) 1.0526(7) 0.0139(5) 0.068(4) Uiso 1 1 d . . . . .
O32N O 0.5614(10) 1.0306(9) -0.0406(7) 0.098(6) Uiso 1 1 d . . . . .
N33N N 0.8498(6) 0.3216(6) 0.6196(4) 0.032(3) Uiso 1 1 d . . . . .
O34N O 0.8030(5) 0.3417(4) 0.6059(3) 0.031(2) Uiso 1 1 d . . . . .
O35N O 0.8603(6) 0.3481(5) 0.6379(4) 0.045(3) Uiso 1 1 d . . . . .
O36N O 0.8859(6) 0.2754(6) 0.6139(4) 0.048(3) Uiso 1 1 d . . . . .
N37N N 0.7984(7) 0.0937(7) 0.1582(5) 0.043(3) Uiso 1 1 d . . . . .
O38N O 0.7608(6) 0.1095(5) 0.1860(4) 0.045(3) Uiso 1 1 d . . . . .
O39N O 0.7871(8) 0.1131(8) 0.1245(6) 0.079(5) Uiso 1 1 d . . . . .
O40N O 0.8457(10) 0.0541(10) 0.1666(7) 0.101(6) Uiso 1 1 d . . . . .
N41N N 0.9728(10) 0.0573(10) 0.2979(7) 0.078(6) Uiso 1 1 d . . . . .
O42N O 0.9231(9) 0.0953(9) 0.2987(6) 0.093(6) Uiso 1 1 d . . . . .
O43N O 0.9815(9) 0.0045(9) 0.3068(6) 0.088(5) Uiso 1 1 d . . . . .
O44N O 1.0137(10) 0.0814(10) 0.2794(7) 0.107(7) Uiso 1 1 d . . . . .
N45N N 0.7601(10) 1.2340(10) -0.2882(7) 0.077(6) Uiso 1 1 d . . . . .
O46N O 0.7636(8) 1.1871(8) -0.2889(5) 0.077(5) Uiso 1 1 d . . . . .
O47N O 0.7204(9) 1.2651(8) -0.2684(6) 0.084(5) Uiso 1 1 d . . . . .
O48N O 0.7996(10) 1.2553(10) -0.3091(7) 0.107(7) Uiso 1 1 d . . . . .
N49N N 1.0581(14) 0.5017(9) 0.4970(6) 0.049(8) Uiso 0.5 1 d D . P A 1
O50N O 1.0670(8) 0.5040(7) 0.4618(4) 0.019(4) Uiso 0.5 1 d D . P A 1
O51N O 1.0631(12) 0.4554(9) 0.5228(7) 0.051(6) Uiso 0.5 1 d D . P A 1
O52N O 1.0452(12) 0.5476(10) 0.5110(7) 0.055(7) Uiso 0.5 1 d D . P A 1
N49P N 1.060(2) 0.4650(13) 0.5618(7) 0.079(12) Uiso 0.5 1 d D . P B 2
O50P O 1.0595(18) 0.5118(13) 0.5377(9) 0.089(11) Uiso 0.5 1 d D . P B 2
O51P O 1.0680(19) 0.4210(14) 0.5504(10) 0.100(13) Uiso 0.5 1 d D . P B 2
O52P O 1.0552(9) 0.4592(9) 0.5999(6) 0.033(5) Uiso 0.5 1 d D . P B 2
N53N N 0.3957(11) 0.6700(11) 0.7823(8) 0.086(7) Uiso 1 1 d . . . . .
O54N O 0.3557(7) 0.6548(7) 0.8064(5) 0.064(4) Uiso 1 1 d . . . . .
O55N O 0.4339(10) 0.6771(10) 0.7949(7) 0.102(7) Uiso 1 1 d . . . . .
O56N O 0.4029(10) 0.6760(10) 0.7482(8) 0.109(7) Uiso 1 1 d . . . . .
N57N N 1.2850(13) 0.6233(12) 0.1945(9) 0.099(8) Uiso 1 1 d . . . . .
O58N O 1.2377(9) 0.6649(9) 0.1923(6) 0.087(5) Uiso 1 1 d . . . . .
O59N O 1.3107(11) 0.6022(11) 0.2235(8) 0.119(8) Uiso 1 1 d . . . . .
O60N O 1.3082(12) 0.6035(12) 0.1618(8) 0.128(9) Uiso 1 1 d . . . . .
N65N N 0.9647(9) 0.3049(9) 0.4393(7) 0.070(5) Uiso 1 1 d . . . . .
N61N N 0.6462(5) 0.9229(5) 0.1520(4) 0.029(3) Uiso 1 1 d . . . . .
O62N O 0.6917(5) 0.9343(5) 0.1323(3) 0.033(2) Uiso 1 1 d . . . . .
O63N O 0.6341(5) 0.8839(5) 0.1475(4) 0.040(3) Uiso 1 1 d . . . . .
O64N O 0.6137(5) 0.9521(5) 0.1755(3) 0.039(3) Uiso 1 1 d . . . . .
O66N O 0.9572(8) 0.3493(8) 0.4501(6) 0.083(5) Uiso 1 1 d . . . . .
O67N O 0.9727(10) 0.2576(10) 0.4649(7) 0.104(7) Uiso 1 1 d . . . . .
O68N O 0.9585(11) 0.3091(11) 0.4025(8) 0.116(8) Uiso 1 1 d . . . . .
N69N N 0.7498(9) 0.6562(9) 0.6490(6) 0.065(5) Uiso 1 1 d . . . . .
O70N O 0.7104(7) 0.7013(7) 0.6480(5) 0.067(4) Uiso 1 1 d . . . . .
O71N O 0.7530(11) 0.6171(11) 0.6758(8) 0.117(8) Uiso 1 1 d . . . . .
O72N O 0.7856(8) 0.6574(8) 0.6187(6) 0.080(5) Uiso 1 1 d . . . . .
N73N N 0.5025(7) 0.5112(7) 0.7785(5) 0.045(4) Uiso 1 1 d . . . . .
O74N O 0.4963(6) 0.5210(5) 0.7451(4) 0.045(3) Uiso 1 1 d . . . . .
O75N O 0.5374(7) 0.4633(7) 0.7943(5) 0.071(4) Uiso 1 1 d . . . . .
O76N O 0.4768(7) 0.5485(7) 0.7974(5) 0.069(4) Uiso 1 1 d . . . . .
N77N N 0.6503(10) 1.0497(12) -0.1258(10) 0.143(12) Uiso 1 1 d D . . . .
O78N O 0.7000(6) 1.0368(6) -0.1179(4) 0.057(4) Uiso 1 1 d D . . . .
O79N O 0.6272(15) 1.0122(14) -0.1203(13) 0.223(18) Uiso 1 1 d D . . . .
O80N O 0.6109(10) 1.1004(10) -0.1199(8) 0.135(9) Uiso 1 1 d D . . . .
O82N O 0.8125(9) 0.5476(9) 0.2274(6) 0.088(5) Uiso 1 1 d . . . . .
O83N O 0.7294(9) 0.6130(9) 0.2431(6) 0.092(6) Uiso 1 1 d . . . . .
O84N O 0.7946(10) 0.6402(10) 0.1996(7) 0.108(7) Uiso 1 1 d . . . . .
N85N N 0.7140(10) 0.8426(9) 0.4646(7) 0.073(6) Uiso 1 1 d . . . . .
N81N N 0.7803(8) 0.5971(8) 0.2240(6) 0.057(4) Uiso 1 1 d . . . . .
O86N O 0.6980(7) 0.8368(7) 0.4999(5) 0.067(4) Uiso 1 1 d . . . . .
O87N O 0.6808(11) 0.8507(10) 0.4449(7) 0.112(7) Uiso 1 1 d . . . . .
O88N O 0.7682(15) 0.8351(14) 0.4491(10) 0.156(11) Uiso 1 1 d . . . . .
N89N N 0.7481(8) 0.7154(7) 0.9845(5) 0.052(4) Uiso 1 1 d . . . . .
O90N O 0.7450(7) 0.6934(7) 1.0206(5) 0.071(4) Uiso 1 1 d . . . . .
O91N O 0.7045(7) 0.7623(7) 0.9758(5) 0.069(4) Uiso 1 1 d . . . . .
O92N O 0.7863(8) 0.6963(8) 0.9599(5) 0.077(5) Uiso 1 1 d . . . . .
N93N N 0.7045(6) 0.2225(6) 0.5323(4) 0.033(3) Uiso 1 1 d . . . . .
O94N O 0.7410(5) 0.1730(5) 0.5369(4) 0.042(3) Uiso 1 1 d . . . . .
O95N O 0.6636(8) 0.2383(7) 0.5584(5) 0.073(5) Uiso 1 1 d . . . . .
O96N O 0.7097(8) 0.2569(8) 0.4992(5) 0.075(5) Uiso 1 1 d . . . . .
N1M N 0.9870(8) 0.5946(8) 0.1295(5) 0.053(4) Uiso 1 1 d . . . . .
O2M O 0.9926(6) 0.6398(6) 0.1116(4) 0.052(3) Uiso 1 1 d . . . . .
O3M O 1.0155(8) 0.5487(8) 0.1191(5) 0.077(5) Uiso 1 1 d . . . . .
O4M O 0.9534(10) 0.5864(10) 0.1642(7) 0.102(6) Uiso 1 1 d . . . . .
N5M N 0.5060(12) 0.0669(11) 0.6293(8) 0.089(7) Uiso 1 1 d . . . . .
O6M O 0.4630(10) 0.0911(10) 0.6060(7) 0.108(7) Uiso 1 1 d . . . . .
O7M O 0.5003(10) 0.0830(10) 0.6583(7) 0.100(6) Uiso 1 1 d . . . . .
O8M O 0.5508(11) 0.0382(10) 0.6084(7) 0.111(7) Uiso 1 1 d . . . . .
N9M N 0.6717(8) 0.1485(8) 0.2525(6) 0.055(4) Uiso 1 1 d . . . . .
O10M O 0.7031(9) 0.1201(9) 0.2748(6) 0.092(6) Uiso 1 1 d . . . . .
O11M O 0.6395(8) 0.1259(7) 0.2486(5) 0.073(4) Uiso 1 1 d . . . . .
O12M O 0.6520(11) 0.1971(11) 0.2293(8) 0.117(8) Uiso 1 1 d . . . . .
N13M N 0.6610(6) 0.5958(5) 0.5979(4) 0.030(3) Uiso 1 1 d . . . . .
O14M O 0.6851(5) 0.6121(5) 0.6151(4) 0.042(3) Uiso 1 1 d . . . . .
O15M O 0.6598(8) 0.6150(8) 0.5632(5) 0.077(5) Uiso 1 1 d . . . . .
O16M O 0.6401(9) 0.5577(9) 0.6155(6) 0.090(6) Uiso 1 1 d . . . . .
N17M N 0.6717(14) 1.3177(16) 0.0116(10) 0.113(9) Uiso 1 1 d . . . . .
O18M O 0.6892(9) 1.2739(10) 0.0216(6) 0.088(6) Uiso 1 1 d . . . . .
O19M O 0.6531(11) 1.3420(10) -0.0268(7) 0.113(7) Uiso 1 1 d . . . . .
O20M O 0.681(2) 1.359(2) 0.0181(13) 0.221(18) Uiso 1 1 d . . . . .
N21M N 0.9769(8) 0.8568(8) 0.2776(5) 0.052(4) Uiso 1 1 d . . . . .
O22M O 1.0211(7) 0.8114(7) 0.2798(5) 0.065(4) Uiso 1 1 d . . . . .
O23M O 0.9642(7) 0.8889(7) 0.2461(5) 0.063(4) Uiso 1 1 d . . . . .
O24M O 0.9553(18) 0.8725(17) 0.3062(12) 0.194(15) Uiso 1 1 d . . . . .
N25M N 0.5007(13) 1.2173(13) 0.1994(9) 0.100(8) Uiso 1 1 d . . . . .
O26M O 0.4987(10) 1.1852(10) 0.2335(7) 0.106(7) Uiso 1 1 d . . . . .
O27M O 0.5238(10) 1.1977(10) 0.1696(7) 0.102(6) Uiso 1 1 d . . . . .
O28M O 0.4776(19) 1.2730(19) 0.1932(12) 0.204(16) Uiso 1 1 d . . . . .
N29M N 0.5081(18) 1.2986(19) -0.1045(14) 0.154(14) Uiso 1 1 d . . . . .
O30M O 0.5432(12) 1.2377(12) -0.0938(8) 0.130(9) Uiso 1 1 d . . . . .
O31M O 0.4963(14) 1.3189(14) -0.0765(10) 0.154(11) Uiso 1 1 d . . . . .
O32M O 0.5172(15) 1.3105(15) -0.1489(11) 0.167(12) Uiso 1 1 d . . . . .
N33M N 0.8349(9) 0.6797(9) 0.4209(6) 0.063(5) Uiso 1 1 d . U . . .
O34M O 0.7996(6) 0.6551(6) 0.4280(4) 0.047(3) Uiso 1 1 d . U . . .
O35M O 0.8188(12) 0.7239(12) 0.4369(8) 0.128(8) Uiso 1 1 d . U . . .
O36M O 0.8791(19) 0.6711(18) 0.4010(13) 0.203(15) Uiso 1 1 d . U . . .
N37M N 0.7626(11) 1.3791(11) 0.0981(8) 0.087(7) Uiso 1 1 d . . . . .
O38M O 0.7369(7) 1.3615(7) 0.1302(5) 0.062(4) Uiso 1 1 d . . . . .
O39M O 0.7399(11) 1.3849(10) 0.0685(7) 0.110(7) Uiso 1 1 d . . . . .
O40M O 0.8096(15) 1.3902(14) 0.0958(10) 0.160(11) Uiso 1 1 d . . . . .
N41M N 1.2155(14) 0.4866(14) 0.2405(9) 0.105(8) Uiso 1 1 d . . . . .
O42M O 1.2353(12) 0.5209(12) 0.2409(8) 0.126(8) Uiso 1 1 d . . . . .
O43M O 1.1652(9) 0.4852(9) 0.2603(6) 0.090(6) Uiso 1 1 d . . . . .
O44M O 1.2507(17) 0.4401(17) 0.2263(11) 0.187(14) Uiso 1 1 d . . . . .
N45M N 1.0412(12) 0.5562(11) -0.0082(8) 0.088(7) Uiso 1 1 d . . . . .
O46M O 1.0003(8) 0.5656(7) -0.0228(5) 0.072(4) Uiso 1 1 d . . . . .
O47M O 1.0395(10) 0.5464(9) 0.0283(7) 0.098(6) Uiso 1 1 d . . . . .
O48M O 1.0927(18) 0.5579(17) -0.0314(12) 0.198(15) Uiso 1 1 d . . . . .
N49M N 0.8141(15) 0.0525(18) 0.5585(8) 0.064(10) Uiso 0.5 1 d D U P C 1
O50M O 0.8009(15) 0.0428(16) 0.5312(9) 0.068(9) Uiso 0.5 1 d D U P C 1
O51M O 0.7896(12) 0.0411(12) 0.5932(7) 0.056(7) Uiso 0.5 1 d D U P C 1
O52M O 0.8597(15) 0.0694(19) 0.5532(11) 0.092(12) Uiso 0.5 1 d D U P C 1
N49Q N 0.8310(14) 0.0584(17) 0.5440(8) 0.058(9) Uiso 0.5 1 d D U P D 2
O50Q O 0.7942(15) 0.0345(17) 0.5489(11) 0.077(11) Uiso 0.5 1 d D U P D 2
O51Q O 0.8645(11) 0.0685(12) 0.5124(7) 0.052(7) Uiso 0.5 1 d D U P D 2
O52Q O 0.8442(15) 0.0676(16) 0.5737(8) 0.076(10) Uiso 0.5 1 d D U P D 2
N53M N 0.3032(9) 0.3765(9) 0.8713(6) 0.065(5) Uiso 1 1 d . . . . .
O54M O 0.3523(10) 0.3497(9) 0.8768(6) 0.095(6) Uiso 1 1 d . . . . .
O55M O 0.2703(15) 0.3527(15) 0.8732(10) 0.162(12) Uiso 1 1 d . . . . .
O56M O 0.2890(15) 0.4227(15) 0.8462(10) 0.162(12) Uiso 1 1 d . . . . .
N57M N 0.7420(14) -0.0630(15) 0.6001(10) 0.076(11) Uiso 0.5 1 d D U P . .
O58M O 0.6964(9) -0.0226(9) 0.6007(6) 0.032(5) Uiso 0.5 1 d D U P . .
O59M O 0.770(2) -0.085(3) 0.6281(16) 0.20(3) Uiso 0.5 1 d D U P . .
O60M O 0.762(2) -0.089(2) 0.5708(13) 0.135(18) Uiso 0.5 1 d D U P . .
N61M N 0.7211(11) 1.0092(11) -0.2051(11) 0.065(10) Uiso 0.5 1 d D . P . .
O62M O 0.7320(12) 0.9558(10) -0.1928(9) 0.060(7) Uiso 0.5 1 d D . P . .
O63M O 0.7575(12) 1.0351(12) -0.2227(9) 0.071(9) Uiso 0.5 1 d D . P . .
O64M O 0.6669(12) 1.0440(13) -0.2112(11) 0.087(11) Uiso 0.5 1 d D . P . .
O1 O 0.6946(6) 0.0783(6) 0.3783(4) 0.057(4) Uiso 1 1 d . . . . .
O2 O 0.9095(6) 0.5872(6) 0.6000(4) 0.056(3) Uiso 1 1 d . . . . .
O3 O 0.4977(6) 0.9336(6) 0.1246(4) 0.056(3) Uiso 1 1 d . . . . .
O4 O 0.5731(6) 1.0006(6) 0.0903(4) 0.054(3) Uiso 1 1 d . . . . .
O5 O 0.6880(7) 0.9512(7) 0.3198(5) 0.063(4) Uiso 1 1 d . . . . .
O6 O 0.3143(7) 0.2602(7) 0.7997(5) 0.061(4) Uiso 1 1 d . . . . .
O7 O 0.5817(7) 0.8236(7) 0.0067(5) 0.062(4) Uiso 1 1 d . . . . .
O8 O 0.8222(7) 0.3236(7) 0.7297(5) 0.066(4) Uiso 1 1 d . . . . .
O9 O 0.9926(7) 0.3644(7) 0.6028(5) 0.070(4) Uiso 1 1 d . . . . .
O10 O 0.9908(8) 0.2532(8) 0.6423(5) 0.075(5) Uiso 1 1 d . . . . .
O11 O 0.7611(8) 0.7949(7) 0.5789(5) 0.073(5) Uiso 1 1 d . . . . .
O12 O 0.5084(8) 0.9276(8) 0.2001(5) 0.079(5) Uiso 1 1 d . . . . .
O13 O 1.0735(7) 0.6250(7) 0.4518(5) 0.070(4) Uiso 1 1 d . . . . .
O14 O 0.3581(8) 0.1387(8) 0.6574(6) 0.080(5) Uiso 1 1 d . . . . .
O15 O 0.2457(8) 0.1884(7) 0.6315(5) 0.074(5) Uiso 1 1 d . . . . .
O16 O 0.9713(8) 0.2613(8) 0.5360(6) 0.083(5) Uiso 1 1 d . . . . .
O17 O 0.4346(7) 0.8815(7) 0.6771(5) 0.071(4) Uiso 1 1 d . . . . .
O18 O 0.6294(8) 0.0211(8) 0.3693(5) 0.079(5) Uiso 1 1 d . . . . .
O19 O 0.4854(8) 0.7497(8) 0.7189(6) 0.083(5) Uiso 1 1 d . . . . .
O20 O 0.2159(10) 0.5791(9) 0.8314(7) 0.101(6) Uiso 1 1 d . . . . .
O21 O 0.8886(8) 0.8005(8) 0.3828(6) 0.084(5) Uiso 1 1 d . . . . .
O22 O 0.8887(9) 0.6485(9) 0.2281(6) 0.094(6) Uiso 1 1 d . . . . .
O23 O 0.8095(8) 0.0485(8) 0.6803(6) 0.084(5) Uiso 1 1 d . . . . .
O24 O 0.5379(9) 1.0866(9) 0.1306(6) 0.092(6) Uiso 1 1 d . . . . .
O25 O 0.0221(9) 0.4372(8) 0.7300(6) 0.087(5) Uiso 1 1 d . . . . .
O26 O 0.9847(9) 0.1271(9) 0.5042(6) 0.096(6) Uiso 1 1 d . . . . .
O27 O 0.8604(10) -0.0017(10) 0.4617(7) 0.105(7) Uiso 1 1 d . . . . .
O28 O 0.7504(11) 0.7543(10) -0.1290(7) 0.113(7) Uiso 1 1 d . . . . .
O29 O 0.6753(10) 0.2339(9) 0.2998(7) 0.100(6) Uiso 1 1 d . . . . .
O30 O 0.5310(10) 1.1774(9) -0.0199(6) 0.098(6) Uiso 1 1 d . . . . .
O31 O 1.3834(9) 0.6704(9) 0.2096(6) 0.090(6) Uiso 1 1 d . . . . .
O32 O 0.5386(10) 0.6571(10) 0.5597(7) 0.106(7) Uiso 1 1 d . . . . .
O33 O 0.9240(13) 0.8197(13) 0.4421(9) 0.139(10) Uiso 1 1 d . . . . .
O34 O 0.6787(10) 0.4769(10) 0.5702(7) 0.106(7) Uiso 1 1 d . . . . .
O35 O 0.8259(10) 0.5775(10) 1.0212(7) 0.102(7) Uiso 1 1 d . . . . .
O36 O 0.6980(11) 0.3615(11) 0.5619(7) 0.117(8) Uiso 1 1 d . . . . .
O37 O 1.0988(11) 0.1184(10) 0.5060(7) 0.114(7) Uiso 1 1 d . . . . .
O38 O 0.9691(11) 0.1893(11) 0.2415(8) 0.122(8) Uiso 1 1 d . . . . .
O39 O 0.9813(10) 0.4322(10) 0.3852(7) 0.104(7) Uiso 1 1 d . . . . .
O40 O 1.1328(12) 0.5363(12) 0.0614(8) 0.131(9) Uiso 1 1 d . . . . .
O41 O 0.9223(11) 0.7971(11) -0.2033(8) 0.122(8) Uiso 1 1 d . . . . .
O42 O 0.7996(12) 0.9885(11) 0.1036(8) 0.124(8) Uiso 1 1 d . . . . .
O43 O 0.9604(13) 0.8409(12) 0.9433(9) 0.138(9) Uiso 1 1 d . . . . .
O44 O 1.0494(12) 0.8733(11) -0.1104(8) 0.127(8) Uiso 1 1 d . . . . .
O45 O 0.5457(13) 0.5315(13) 0.5262(9) 0.146(10) Uiso 1 1 d . . . . .
O46 O 0.7013(16) 0.4047(15) 0.4191(11) 0.174(13) Uiso 1 1 d . . . . .
O47 O 1.1298(13) 0.3865(12) 0.2973(9) 0.137(9) Uiso 1 1 d . . . . .
O48 O 0.1111(11) 0.6140(11) 0.8017(8) 0.122(8) Uiso 1 1 d . . . . .
O49 O 0.5983(13) 0.9723(13) -0.1921(9) 0.144(10) Uiso 1 1 d . . . . .
O50 O 1.2969(14) 0.4093(13) 0.1299(9) 0.149(10) Uiso 1 1 d . . . . .
O51 O 0.8320(18) 0.9999(18) 0.9373(12) 0.206(16) Uiso 1 1 d . . . . .
O52 O 1.194(2) 0.8347(19) -0.0131(13) 0.222(18) Uiso 1 1 d . . . . .
O53 O 0.8444(13) 0.5713(12) -0.0528(9) 0.138(9) Uiso 1 1 d . . . . .
O54 O 1.0001(15) 0.9056(14) 0.1617(10) 0.164(12) Uiso 1 1 d . . . . .
O55 O 0.4997(16) 0.5548(16) 0.6042(11) 0.182(14) Uiso 1 1 d . . . . .
O56 O 0.340(2) 0.414(2) 0.5234(16) 0.28(2) Uiso 1 1 d . . . . .
O57 O 0.681(2) 0.540(2) 1.0216(14) 0.231(19) Uiso 1 1 d . . . . .
O58 O 1.0542(14) -0.0210(14) 0.5963(10) 0.156(11) Uiso 1 1 d . . . . .
O59 O 1.0097(14) 0.4468(14) 0.3027(10) 0.159(11) Uiso 1 1 d . . . . .
O60 O 1.0642(18) 0.2417(18) 0.3733(12) 0.204(16) Uiso 1 1 d . . . . .
O61 O 0.5553(17) 0.9395(17) 0.5388(12) 0.192(14) Uiso 1 1 d . . . . .
O62 O 1.2713(16) 0.5295(16) 0.1316(11) 0.180(13) Uiso 1 1 d . . . . .
O63 O 0.8176(16) 0.9153(15) 1.0468(11) 0.174(13) Uiso 1 1 d . . . . .
O64 O 1.2821(15) 0.3345(15) 0.1984(10) 0.171(12) Uiso 1 1 d . . . . .
O65 O 1.128(2) -0.006(2) 0.2606(14) 0.230(19) Uiso 1 1 d . . . . .
O66 O 0.5497(19) 0.4301(18) 0.5163(13) 0.209(16) Uiso 1 1 d . . . . .
O67 O 0.675(2) 0.665(2) 0.7386(13) 0.224(18) Uiso 1 1 d . . . . .
O68 O 1.155(2) 0.332(2) 0.2364(16) 0.26(2) Uiso 1 1 d . . . . .
O69 O 1.1367(18) 0.0542(17) 0.3487(12) 0.197(15) Uiso 1 1 d . . . . .
O70 O 0.832(2) 0.724(2) 0.6488(13) 0.225(18) Uiso 1 1 d . . . . .
O71 O 0.933(3) 0.015(2) 0.6093(17) 0.29(3) Uiso 1 1 d . . . . .
O72 O 0.676(2) 0.366(2) 0.4932(14) 0.24(2) Uiso 1 1 d . . . . .
O73 O 0.664(2) 0.757(2) -0.1667(15) 0.26(2) Uiso 1 1 d . . . . .
O74 O 0.973(5) 0.432(5) 0.223(3) 0.52(6) Uiso 1 1 d . . . . .
O75 O 0.745(2) 0.625(2) 0.9200(16) 0.28(2) Uiso 1 1 d . . . . .
O76 O 0.633(2) 0.698(2) 1.0453(14) 0.228(18) Uiso 1 1 d . . . . .
O77 O 0.2319(17) 0.4899(16) 0.9370(11) 0.186(14) Uiso 1 1 d . . . . .
O78 O 0.6445(18) -0.1316(18) 0.7827(12) 0.202(16) Uiso 1 1 d . . . . .
O79 O 0.567(2) 0.421(2) 0.8693(14) 0.237(19) Uiso 1 1 d . . . . .
O80 O 1.070(2) 0.225(2) 0.3027(16) 0.27(2) Uiso 1 1 d . . . . .
O81 O 0.385(3) 1.243(2) 0.2768(17) 0.28(3) Uiso 1 1 d . . . . .
O82 O 0.6045(6) 0.1795(6) 0.3575(4) 0.050(3) Uiso 1 1 d . . . . .
O83 O 0.3885(7) 0.1267(7) 0.7303(5) 0.063(4) Uiso 1 1 d . . . . .
O84 O 0.392(2) 0.556(2) 0.6070(15) 0.25(2) Uiso 1 1 d . . . . .
O85 O 0.961(2) 0.285(2) 0.2742(14) 0.24(2) Uiso 1 1 d . . . . .
O86 O 0.4405(10) 0.7233(10) 0.5208(7) 0.108(7) Uiso 1 1 d . . . . .
O87 O 0.763(2) 1.436(2) -0.0118(17) 0.28(2) Uiso 1 1 d . . . . .
O100 O 0.982(4) 0.020(4) 0.522(2) 0.21(3) Uiso 0.5 1 d . . P . .
O101 O 0.5074(19) 0.3223(19) 0.6198(13) 0.099(13) Uiso 0.5 1 d . . P E 1
O102 O 0.590(3) 0.340(3) 0.579(2) 0.16(2) Uiso 0.5 1 d . . P F 2
O103 O 1.134(2) 0.162(2) 0.4269(16) 0.126(17) Uiso 0.5 1 d . . P . .
O104 O 0.630(4) 0.562(4) 0.358(3) 0.21(3) Uiso 0.5 1 d . . P . .
O105 O 0.8378(19) 0.9086(19) -0.2243(13) 0.100(13) Uiso 0.5 1 d . . P . .
O107 O 0.5632(16) 0.8883(16) 0.4850(11) 0.082(10) Uiso 0.5 1 d . . P G 1
O108 O 0.5517(18) 0.0131(17) 0.4365(12) 0.089(11) Uiso 0.5 1 d . . P H 2
O109 O 0.8797(16) 0.1200(15) 0.0677(11) 0.076(9) Uiso 0.5 1 d . . P I 1
O110 O 0.959(3) 0.009(2) 0.0472(17) 0.135(18) Uiso 0.5 1 d . . P J 2


_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 N11 2.025(13) . ?
Pd1 N12 2.037(12) . ?
Pd1 N5B 2.042(11) . ?
Pd1 N7C 2.060(11) 2_666 ?
Pd2 N21 2.033(13) . ?
Pd2 N6D 2.043(12) . ?
Pd2 N22 2.033(14) . ?
Pd2 N6B 2.047(12) 2_666 ?
Pd3 N7D 2.020(12) . ?
Pd3 N32 2.031(13) . ?
Pd3 N31 2.042(12) . ?
Pd3 N5A 2.051(12) . ?
Pd4 N42 1.990(14) . ?
Pd4 N4A 2.008(11) . ?
Pd4 N41 2.022(13) . ?
Pd4 N4C 2.049(12) . ?
Pd5 N52 2.020(13) . ?
Pd5 N7B 2.039(12) 2_666 ?
Pd5 N51 2.040(13) . ?
Pd5 N5C 2.058(11) . ?
Pd6 N6J 2.020(13) 2_775 ?
Pd6 N61 2.025(13) . ?
Pd6 N62 2.018(11) . ?
Pd6 N6H 2.055(12) . ?
Pd7 N71 2.010(13) . ?
Pd7 N72 2.053(13) . ?
Pd7 N4D 2.043(13) . ?
Pd7 N6C 2.078(11) 2_666 ?
Pd8 N1B 2.028(12) . ?
Pd8 N1D 2.036(13) 2_666 ?
Pd8 N82 2.031(13) . ?
Pd8 N81 2.028(13) . ?
Pd9 N92 1.975(15) . ?
Pd9 N91 2.003(15) . ?
Pd9 N7J 2.039(12) . ?
Pd9 N7I 2.060(12) . ?
Pd10 N102 2.011(13) . ?
Pd10 N6A 2.051(11) . ?
Pd10 N101 2.028(13) . ?
Pd10 N4B 2.059(10) . ?
Pd11 N112 1.996(13) . ?
Pd11 N111 2.033(15) . ?
Pd11 N1C 2.040(12) . ?
Pd11 N1A 2.020(13) . ?
Pd12 N122 2.020(14) . ?
Pd12 N121 2.017(15) . ?
Pd12 N7H 2.039(13) . ?
Pd12 N5G 2.078(14) . ?
Pd13 N6I 2.014(14) 2_775 ?
Pd13 N132 2.004(17) . ?
Pd13 N4G 2.029(13) . ?
Pd13 N131 2.023(17) . ?
Pd14 N141 1.986(14) . ?
Pd14 N4H 2.003(15) . ?
Pd14 N142 2.025(16) . ?
Pd14 N4I 2.046(13) . ?
Pd15 N152 1.994(16) . ?
Pd15 N7A 2.016(12) . ?
Pd15 N151 2.017(16) . ?
Pd15 N5D 2.045(13) . ?
Pd16 N7G 2.011(14) . ?
Pd16 N161 2.012(15) . ?
Pd16 N5H 2.053(13) . ?
Pd16 N162 2.032(14) . ?
Pd17 N1J 2.021(14) . ?
Pd17 N171 2.024(16) . ?
Pd17 N1G 2.029(14) . ?
Pd17 N172 2.043(15) . ?
Pd18 N182 1.997(14) . ?
Pd18 N181 2.019(12) . ?
Pd18 N6G 2.056(11) . ?
Pd18 N4J 2.049(12) . ?
Pd19 N191 1.974(15) . ?
Pd19 N5J 2.017(14) . ?
Pd19 N192 2.002(15) . ?
Pd19 N5I 2.046(13) . ?
Pd20 N1H 2.016(14) . ?
Pd20 N1I 2.015(17) . ?
Pd20 N201 1.983(16) . ?
Pd20 N202 2.023(14) . ?
C1A N1A 1.372(19) . ?
C1A C2A 1.39(2) . ?
C2A C3A 1.35(2) . ?
C3A C4A 1.424(19) . ?
C4A C5A 1.38(2) . ?
C4A C6A 1.509(19) . ?
C5A N1A 1.364(19) . ?
C6A N2A 1.309(19) . ?
C6A N3A 1.343(18) . ?
C7A N2A 1.365(18) . ?
C7A C8A 1.397(19) . ?
C7A C16A 1.48(2) . ?
C8A C9A 1.38(2) . ?
C9A N3A 1.341(18) . ?
C9A C12A 1.492(19) . ?
N4A C10A 1.369(17) . ?
N4A C11A 1.342(17) . ?
C10A N5A 1.342(18) . ?
C11A C12A 1.39(2) . ?
C12A C13A 1.38(2) . ?
C13A N5A 1.312(19) . ?
N6A C15A 1.307(18) . ?
N6A C14A 1.383(19) . ?
C14A N7A 1.327(19) . ?
N7A C17A 1.350(19) . ?
C15A C16A 1.416(18) . ?
C16A C17A 1.36(2) . ?
C1B N1B 1.31(2) . ?
C1B C2B 1.40(2) . ?
C2B C3B 1.35(2) . ?
C3B C4B 1.33(2) . ?
C4B C5B 1.41(2) . ?
C4B C6B 1.48(2) . ?
C5B N1B 1.368(17) . ?
C6B N2B 1.315(19) . ?
C6B N3B 1.331(18) . ?
C7B N3B 1.354(17) . ?
C7B C8B 1.41(2) . ?
C7B C12B 1.485(18) . ?
C8B C9B 1.380(18) . ?
C9B N2B 1.361(18) . ?
C9B C16B 1.496(19) . ?
C10B N5B 1.324(19) . ?
C10B N4B 1.326(18) . ?
C11B N5B 1.352(17) . ?
C11B C12B 1.383(19) . ?
C12B C13B 1.45(2) . ?
C13B N4B 1.315(18) . ?
C14B N7B 1.334(17) . ?
C14B N6B 1.337(17) . ?
C15B N6B 1.32(2) . ?
C15B C16B 1.37(2) . ?
C16B C17B 1.38(2) . ?
C17B N7B 1.350(18) . ?
C1C N1C 1.34(2) . ?
C1C C2C 1.38(2) . ?
C2C C3C 1.37(2) . ?
C3C C4C 1.37(2) . ?
C4C C5C 1.41(2) . ?
C4C C6C 1.474(18) . ?
C5C N1C 1.299(19) . ?
C6C N2C 1.320(18) . ?
C6C N3C 1.345(18) . ?
C7C N2C 1.333(17) . ?
C7C C8C 1.414(18) . ?
C7C C16C 1.46(2) . ?
C8C C9C 1.410(18) . ?
C9C N3C 1.313(18) . ?
C9C C12C 1.506(17) . ?
C10C N6C 1.316(17) . ?
C10C N7C 1.344(17) . ?
C11C N6C 1.364(18) . ?
C11C C12C 1.387(19) . ?
C12C C13C 1.390(19) . ?
C13C N7C 1.298(18) . ?
C14C N4C 1.342(17) . ?
C14C N5C 1.352(18) . ?
C15C N4C 1.304(18) . ?
C15C C16C 1.41(2) . ?
C16C C17C 1.37(2) . ?
C17C N5C 1.320(19) . ?
C1D N1D 1.32(2) . ?
C1D C2D 1.38(2) . ?
C2D C3D 1.38(2) . ?
C3D C4D 1.39(2) . ?
C4D C5D 1.397(19) . ?
C4D C6D 1.48(2) . ?
C5D N1D 1.35(2) . ?
C6D N2D 1.320(18) . ?
C6D N3D 1.366(18) . ?
C7D N2D 1.354(18) . ?
C7D C8D 1.403(19) . ?
C7D C16D 1.482(19) . ?
C8D C9D 1.409(19) . ?
C9D N3D 1.30(2) . ?
C9D C12D 1.507(19) . ?
C10D N4D 1.33(2) . ?
C10D N5D 1.34(2) . ?
C11D N4D 1.337(18) . ?
C11D C12D 1.41(2) . ?
C12D C13D 1.36(2) . ?
C13D N5D 1.329(17) . ?
C14D N7D 1.319(17) . ?
C14D N6D 1.368(19) . ?
C15D N6D 1.335(18) . ?
C15D C16D 1.381(18) . ?
C16D C17D 1.378(19) . ?
C17D N7D 1.359(18) . ?
C1G N1G 1.29(2) . ?
C1G C2G 1.41(3) . ?
C2G C3G 1.42(3) . ?
C3G C4G 1.37(2) . ?
C4G C5G 1.40(2) . ?
C4G C6G 1.48(2) . ?
C5G N1G 1.37(2) . ?
C6G N2G 1.32(2) . ?
C6G N3G 1.343(19) . ?
C7G N2G 1.34(2) . ?
C7G C8G 1.37(2) . ?
C7G C16G 1.48(2) . ?
C8G C9G 1.41(2) . ?
C9G N3G 1.36(2) . ?
C9G C12G 1.48(2) . ?
C10G N5G 1.32(2) . ?
C10G N4G 1.34(2) . ?
C11G N4G 1.372(19) . ?
C11G C12G 1.39(2) . ?
C12G C13G 1.40(2) . ?
C13G N5G 1.327(18) . ?
C14G N6G 1.35(2) . ?
C14G N7G 1.365(18) . ?
C15G N6G 1.35(2) . ?
C15G C16G 1.38(2) . ?
C16G C17G 1.38(2) . ?
C17G N7G 1.35(2) . ?
N1H C1H 1.35(2) . ?
N1H C5H 1.37(2) . ?
C1H C2H 1.37(3) . ?
C2H C3H 1.39(2) . ?
C3H C4H 1.39(2) . ?
C4H C5H 1.39(2) . ?
C4H C6H 1.48(2) . ?
C6H N3H 1.34(2) . ?
C6H N2H 1.346(19) . ?
C7H N2H 1.325(19) . ?
C7H C8H 1.424(19) . ?
C7H C16H 1.46(2) . ?
C8H C9H 1.39(2) . ?
C9H N3H 1.33(2) . ?
C9H C12H 1.476(19) . ?
C10H N5H 1.296(19) . ?
C10H N4H 1.41(2) . ?
C11H N4H 1.329(18) . ?
C11H C12H 1.39(2) . ?
C12H C13H 1.39(2) . ?
C13H N5H 1.367(19) . ?
C14H N7H 1.31(2) . ?
C14H N6H 1.35(2) . ?
C15H N6H 1.336(19) . ?
C15H C16H 1.40(2) . ?
C16H C17H 1.42(2) . ?
C17H N7H 1.370(18) . ?
C1I C2I 1.36(3) . ?
C1I N1I 1.36(2) . ?
C2I C3I 1.36(3) . ?
C3I C4I 1.44(2) . ?
C4I C5I 1.41(2) . ?
C4I C6I 1.44(2) . ?
C5I N1I 1.32(2) . ?
C6I N3I 1.31(2) . ?
C6I N2I 1.34(2) . ?
C7I N2I 1.32(2) . ?
C7I C8I 1.40(2) . ?
C7I C12I 1.47(2) . ?
C8I C9I 1.36(2) . ?
C9I N3I 1.37(2) . ?
C9I C16I 1.47(2) . ?
C10I N4I 1.32(2) . ?
C10I N5I 1.31(2) . ?
C11I N4I 1.373(19) . ?
C11I C12I 1.39(2) . ?
C12I C13I 1.37(2) . ?
C13I N5I 1.350(19) . ?
C14I N7I 1.312(18) . ?
C14I N6I 1.35(2) . ?
C15I N6I 1.335(19) . ?
C15I C16I 1.40(2) . ?
C16I C17I 1.40(2) . ?
C17I N7I 1.32(2) . ?
C1J N1J 1.35(2) . ?
C1J C2J 1.38(3) . ?
C2J C3J 1.40(3) . ?
C3J C4J 1.39(3) . ?
C4J C5J 1.39(2) . ?
C4J C6J 1.50(2) . ?
C5J N1J 1.34(2) . ?
N2J C7J 1.33(2) . ?
N2J C6J 1.34(2) . ?
C6J N3J 1.32(2) . ?
N3J C9J 1.33(2) . ?
C7J C8J 1.41(2) . ?
C7J C16J 1.46(2) . ?
C8J C9J 1.41(2) . ?
C9J C12J 1.48(2) . ?
C10J N5J 1.32(2) . ?
C10J N4J 1.37(2) . ?
C11J N4J 1.32(2) . ?
C11J C12J 1.43(2) . ?
C12J C13J 1.39(2) . ?
C13J N5J 1.36(2) . ?
C14J N7J 1.283(19) . ?
C14J N6J 1.373(19) . ?
C15J N6J 1.359(18) . ?
C15J C16J 1.41(2) . ?
C16J C17J 1.36(2) . ?
C17J N7J 1.371(18) . ?
N6B Pd2 2.048(12) 2_666 ?
N7B Pd5 2.039(12) 2_666 ?
N6C Pd7 2.078(11) 2_666 ?
N7C Pd1 2.060(11) 2_666 ?
N1D Pd8 2.036(13) 2_666 ?
N6I Pd13 2.014(14) 2_775 ?
N6J Pd6 2.020(13) 2_775 ?
N11 C11 1.48(2) . ?
N12 C12 1.46(3) . ?
C11 C12 1.32(3) . ?
N21 C21 1.47(2) . ?
N22 C22 1.50(2) . ?
C21 C22 1.47(3) . ?
C31 N31 1.46(2) . ?
C31 C32 1.53(3) . ?
C32 N32 1.43(2) . ?
C41 N41 1.44(3) . ?
C41 C42 1.38(3) . ?
C42 N42 1.44(3) . ?
C51 C52 1.46(4) . ?
C51 N51 1.46(3) . ?
C52 N52 1.47(2) . ?
C61 N61 1.50(2) . ?
C61 C62 1.53(3) . ?
C62 N62 1.45(2) . ?
C71 C72 1.44(3) . ?
C71 N71 1.50(2) . ?
C72 N72 1.49(2) . ?
C81 C82 1.36(3) . ?
C81 N81 1.44(3) . ?
C82 N82 1.45(2) . ?
N91 C91 1.50(3) . ?
N92 C92 1.44(3) . ?
C91 C92 1.30(3) . ?
C101 N101 1.47(2) . ?
C101 C102 1.54(3) . ?
C102 N102 1.48(2) . ?
C111 C112 1.47(3) . ?
C111 N111 1.47(2) . ?
C112 N112 1.47(3) . ?
C121 C122 1.43(4) . ?
C121 N121 1.49(3) . ?
C122 N122 1.54(3) . ?
N131 C131 1.38(3) . ?
N132 C132 1.44(4) . ?
C131 C132 1.40(5) . ?
C141 N141 1.46(3) . ?
C141 C142 1.49(4) . ?
C142 N142 1.43(3) . ?
C151 N151 1.51(3) . ?
C151 C152 1.49(5) . ?
C152 N152 1.55(3) . ?
N161 C161 1.48(2) . ?
N162 C162 1.49(2) . ?
C161 C162 1.47(3) . ?
C171 N171 1.46(3) . ?
C171 C172 1.48(3) . ?
C172 N172 1.49(3) . ?
C181 C182 1.51(3) . ?
C181 N181 1.48(2) . ?
C182 N182 1.47(3) . ?
C191 N191 1.46(3) . ?
C191 C192 1.46(3) . ?
C192 N192 1.50(2) . ?
C201 N201 1.42(3) . ?
C201 C202 1.48(3) . ?
C202 N202 1.48(3) . ?
N1N O2N 1.24(2) . ?
N1N O3N 1.26(2) . ?
N1N O4N 1.224(19) . ?
N5N O8N 1.20(3) . ?
N5N O6N 1.25(2) . ?
N5N O7N 1.25(2) . ?
N9N O11N 1.23(2) . ?
N9N O12N 1.23(3) . ?
N9N O10N 1.25(2) . ?
N13N O15N 1.267(18) . ?
N13N O14N 1.262(18) . ?
N13N O16N 1.253(19) . ?
N17N O20N 1.227(19) . ?
N17N O18N 1.214(16) . ?
N17N O19N 1.271(19) . ?
N21N O22N 1.240(15) . ?
N21N O24N 1.303(16) . ?
N21N O23N 1.257(16) . ?
N25N O26N 1.21(2) . ?
N25N O28N 1.25(3) . ?
N25N O27N 1.31(2) . ?
N29N O32N 1.25(3) . ?
N29N O31N 1.25(2) . ?
N29N O30N 1.27(2) . ?
N33N O35N 1.226(18) . ?
N33N O36N 1.228(17) . ?
N33N O34N 1.258(16) . ?
N37N O38N 1.239(19) . ?
N37N O39N 1.24(2) . ?
N37N O40N 1.27(2) . ?
N41N O43N 1.24(3) . ?
N41N O42N 1.25(3) . ?
N41N O44N 1.33(3) . ?
N45N O46N 1.19(3) . ?
N45N O47N 1.23(3) . ?
N45N O48N 1.27(3) . ?
N49N O50N 1.229(17) . ?
N49N O51N 1.253(19) . ?
N49N O52N 1.328(18) . ?
N49P O52P 1.324(19) . ?
N49P O51P 1.26(2) . ?
N49P O50P 1.249(19) . ?
N53N O55N 1.26(3) . ?
N53N O56N 1.18(3) . ?
N53N O54N 1.24(3) . ?
N57N O59N 1.25(3) . ?
N57N O58N 1.26(3) . ?
N57N O60N 1.34(3) . ?
N65N O67N 1.27(3) . ?
N65N O66N 1.26(3) . ?
N65N O68N 1.36(3) . ?
N61N O63N 1.224(17) . ?
N61N O64N 1.235(16) . ?
N61N O62N 1.262(16) . ?
N69N O70N 1.20(2) . ?
N69N O71N 1.16(3) . ?
N69N O72N 1.22(2) . ?
N73N O76N 1.23(2) . ?
N73N O75N 1.27(2) . ?
N73N O74N 1.205(19) . ?
N77N O79N 1.25(2) . ?
N77N O78N 1.251(18) . ?
N77N O80N 1.342(19) . ?
O82N N81N 1.21(2) . ?
O83N N81N 1.26(3) . ?
O84N N81N 1.29(3) . ?
N85N O87N 1.16(3) . ?
N85N O86N 1.22(3) . ?
N85N O88N 1.29(4) . ?
N89N O92N 1.19(2) . ?
N89N O90N 1.25(2) . ?
N89N O91N 1.30(2) . ?
N93N O96N 1.26(2) . ?
N93N O95N 1.24(2) . ?
N93N O94N 1.244(17) . ?
N1M O2M 1.19(2) . ?
N1M O3M 1.24(2) . ?
N1M O4M 1.32(3) . ?
N5M O7M 1.21(3) . ?
N5M O8M 1.28(3) . ?
N5M O6M 1.38(3) . ?
N9M O10M 1.16(2) . ?
N9M O11M 1.23(2) . ?
N9M O12M 1.27(3) . ?
N13M O16M 1.22(2) . ?
N13M O15M 1.21(2) . ?
N13M O14M 1.228(17) . ?
N17M O18M 1.02(3) . ?
N17M O20M 1.28(5) . ?
N17M O19M 1.46(4) . ?
N21M O24M 1.15(4) . ?
N21M O23M 1.22(2) . ?
N21M O22M 1.26(2) . ?
N25M O27M 1.25(3) . ?
N25M O26M 1.26(3) . ?
N25M O28M 1.29(4) . ?
N29M O31M 1.21(4) . ?
N29M O32M 1.52(5) . ?
N29M O30M 1.46(4) . ?
N33M O36M 1.13(4) . ?
N33M O34M 1.21(2) . ?
N33M O35M 1.32(3) . ?
N37M O38M 1.22(3) . ?
N37M O40M 1.29(4) . ?
N37M O39M 1.29(3) . ?
N41M O42M 1.18(3) . ?
N41M O43M 1.28(3) . ?
N41M O44M 1.35(4) . ?
N45M O46M 1.19(3) . ?
N45M O47M 1.26(3) . ?
N45M O48M 1.35(4) . ?
N49M O52M 1.326(19) . ?
N49M O51M 1.245(19) . ?
N49M O50M 1.249(18) . ?
N49Q O50Q 1.244(18) . ?
N49Q O51Q 1.250(19) . ?
N49Q O52Q 1.325(19) . ?
N53M O54M 1.19(3) . ?
N53M O56M 1.24(4) . ?
N53M O55M 1.18(4) . ?
N57M O58M 1.215(18) . ?
N57M O60M 1.322(19) . ?
N57M O59M 1.25(2) . ?
N61M O63M 1.260(19) . ?
N61M O64M 1.343(19) . ?
N61M O62M 1.250(18) . ?
O100 O100 2.00(16) 2_756 ?

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
N11 Pd1 N12 85.5(6) . . ?
N11 Pd1 N5B 174.9(5) . . ?
N12 Pd1 N5B 89.4(5) . . ?
N11 Pd1 N7C 91.3(5) . 2_666 ?
N12 Pd1 N7C 176.0(6) . 2_666 ?
N5B Pd1 N7C 93.7(4) . 2_666 ?
N21 Pd2 N6D 90.7(5) . . ?
N21 Pd2 N22 83.7(6) . . ?
N6D Pd2 N22 171.3(6) . . ?
N21 Pd2 N6B 177.4(5) . 2_666 ?
N6D Pd2 N6B 91.2(4) . 2_666 ?
N22 Pd2 N6B 94.2(5) . 2_666 ?
N7D Pd3 N32 91.2(5) . . ?
N7D Pd3 N31 174.1(5) . . ?
N32 Pd3 N31 83.8(5) . . ?
N7D Pd3 N5A 92.9(4) . . ?
N32 Pd3 N5A 174.7(6) . . ?
N31 Pd3 N5A 92.2(5) . . ?
N42 Pd4 N4A 174.7(5) . . ?
N42 Pd4 N41 84.3(6) . . ?
N4A Pd4 N41 90.5(5) . . ?
N42 Pd4 N4C 92.0(5) . . ?
N4A Pd4 N4C 93.3(4) . . ?
N41 Pd4 N4C 175.7(5) . . ?
N52 Pd5 N7B 174.3(5) . 2_666 ?
N52 Pd5 N51 83.8(6) . . ?
N7B Pd5 N51 90.8(5) 2_666 . ?
N52 Pd5 N5C 93.7(5) . . ?
N7B Pd5 N5C 91.7(4) 2_666 . ?
N51 Pd5 N5C 177.0(6) . . ?
N6J Pd6 N61 174.1(6) 2_775 . ?
N6J Pd6 N62 91.7(6) 2_775 . ?
N61 Pd6 N62 82.4(6) . . ?
N6J Pd6 N6H 93.5(5) 2_775 . ?
N61 Pd6 N6H 92.4(5) . . ?
N62 Pd6 N6H 174.1(5) . . ?
N71 Pd7 N72 83.6(6) . . ?
N71 Pd7 N4D 173.2(5) . . ?
N72 Pd7 N4D 89.7(5) . . ?
N71 Pd7 N6C 93.4(5) . 2_666 ?
N72 Pd7 N6C 176.3(5) . 2_666 ?
N4D Pd7 N6C 93.4(5) . 2_666 ?
N1B Pd8 N1D 90.8(5) . 2_666 ?
N1B Pd8 N82 92.6(5) . . ?
N1D Pd8 N82 176.4(5) 2_666 . ?
N1B Pd8 N81 176.0(5) . . ?
N1D Pd8 N81 93.2(6) 2_666 . ?
N82 Pd8 N81 83.3(6) . . ?
N92 Pd9 N91 82.4(7) . . ?
N92 Pd9 N7J 92.7(6) . . ?
N91 Pd9 N7J 175.1(6) . . ?
N92 Pd9 N7I 174.8(6) . . ?
N91 Pd9 N7I 92.6(6) . . ?
N7J Pd9 N7I 92.3(5) . . ?
N102 Pd10 N6A 176.2(5) . . ?
N102 Pd10 N101 83.2(6) . . ?
N6A Pd10 N101 93.1(5) . . ?
N102 Pd10 N4B 90.9(5) . . ?
N6A Pd10 N4B 92.7(4) . . ?
N101 Pd10 N4B 173.3(5) . . ?
N112 Pd11 N111 84.3(5) . . ?
N112 Pd11 N1C 92.0(5) . . ?
N111 Pd11 N1C 176.4(5) . . ?
N112 Pd11 N1A 177.6(5) . . ?
N111 Pd11 N1A 93.2(5) . . ?
N1C Pd11 N1A 90.4(5) . . ?
N122 Pd12 N121 83.6(7) . . ?
N122 Pd12 N7H 91.0(6) . . ?
N121 Pd12 N7H 174.4(6) . . ?
N122 Pd12 N5G 174.1(6) . . ?
N121 Pd12 N5G 90.6(6) . . ?
N7H Pd12 N5G 94.8(5) . . ?
N6I Pd13 N132 175.4(8) 2_775 . ?
N6I Pd13 N4G 91.2(5) 2_775 . ?
N132 Pd13 N4G 93.3(8) . . ?
N6I Pd13 N131 91.6(6) 2_775 . ?
N132 Pd13 N131 83.9(8) . . ?
N4G Pd13 N131 177.2(6) . . ?
N141 Pd14 N4H 175.2(6) . . ?
N141 Pd14 N142 84.4(7) . . ?
N4H Pd14 N142 90.9(6) . . ?
N141 Pd14 N4I 91.6(6) . . ?
N4H Pd14 N4I 93.1(5) . . ?
N142 Pd14 N4I 175.6(6) . . ?
N152 Pd15 N7A 174.0(7) . . ?
N152 Pd15 N151 84.1(8) . . ?
N7A Pd15 N151 90.6(7) . . ?
N152 Pd15 N5D 92.2(7) . . ?
N7A Pd15 N5D 92.9(4) . . ?
N151 Pd15 N5D 175.7(6) . . ?
N7G Pd16 N161 92.0(6) . . ?
N7G Pd16 N5H 92.3(5) . . ?
N161 Pd16 N5H 175.5(6) . . ?
N7G Pd16 N162 175.5(6) . . ?
N161 Pd16 N162 83.4(7) . . ?
N5H Pd16 N162 92.2(6) . . ?
N1J Pd17 N171 173.7(8) . . ?
N1J Pd17 N1G 91.6(6) . . ?
N171 Pd17 N1G 93.8(7) . . ?
N1J Pd17 N172 92.5(6) . . ?
N171 Pd17 N172 82.1(7) . . ?
N1G Pd17 N172 175.8(6) . . ?
N182 Pd18 N181 83.3(6) . . ?
N182 Pd18 N6G 171.6(6) . . ?
N181 Pd18 N6G 90.2(5) . . ?
N182 Pd18 N4J 93.3(5) . . ?
N181 Pd18 N4J 175.6(6) . . ?
N6G Pd18 N4J 92.9(5) . . ?
N191 Pd19 N5J 174.8(6) . . ?
N191 Pd19 N192 83.4(7) . . ?
N5J Pd19 N192 91.4(6) . . ?
N191 Pd19 N5I 92.9(6) . . ?
N5J Pd19 N5I 92.3(5) . . ?
N192 Pd19 N5I 176.1(6) . . ?
N1H Pd20 N1I 87.9(6) . . ?
N1H Pd20 N201 178.5(6) . . ?
N1I Pd20 N201 93.6(7) . . ?
N1H Pd20 N202 96.9(6) . . ?
N1I Pd20 N202 175.0(7) . . ?
N201 Pd20 N202 81.6(7) . . ?
N1A C1A C2A 120.8(13) . . ?
C3A C2A C1A 121.9(14) . . ?
C2A C3A C4A 117.9(14) . . ?
C5A C4A C3A 119.0(13) . . ?
C5A C4A C6A 119.7(12) . . ?
C3A C4A C6A 121.3(13) . . ?
N1A C5A C4A 122.5(13) . . ?
N2A C6A N3A 127.8(13) . . ?
N2A C6A C4A 117.2(12) . . ?
N3A C6A C4A 114.8(13) . . ?
N2A C7A C8A 121.5(14) . . ?
N2A C7A C16A 117.5(12) . . ?
C8A C7A C16A 120.9(13) . . ?
C7A C8A C9A 116.2(14) . . ?
N3A C9A C8A 123.3(13) . . ?
N3A C9A C12A 114.7(12) . . ?
C8A C9A C12A 121.8(13) . . ?
C10A N4A C11A 115.2(12) . . ?
C10A N4A Pd4 120.2(9) . . ?
C11A N4A Pd4 124.6(9) . . ?
N5A C10A N4A 123.4(12) . . ?
N4A C11A C12A 123.6(13) . . ?
C11A C12A C13A 116.7(13) . . ?
C11A C12A C9A 120.2(13) . . ?
C13A C12A C9A 123.0(13) . . ?
N5A C13A C12A 121.0(14) . . ?
C13A N5A C10A 120.1(13) . . ?
C13A N5A Pd3 122.4(10) . . ?
C10A N5A Pd3 117.5(10) . . ?
C15A N6A C14A 118.7(12) . . ?
C15A N6A Pd10 123.3(10) . . ?
C14A N6A Pd10 118.0(9) . . ?
N7A C14A N6A 122.7(13) . . ?
C14A N7A C17A 118.1(13) . . ?
C14A N7A Pd15 121.2(10) . . ?
C17A N7A Pd15 119.5(10) . . ?
N6A C15A C16A 121.2(13) . . ?
C17A C16A C15A 116.9(13) . . ?
C17A C16A C7A 122.6(13) . . ?
C15A C16A C7A 120.1(13) . . ?
C16A C17A N7A 122.4(13) . . ?
N1B C1B C2B 121.7(14) . . ?
C3B C2B C1B 118.1(16) . . ?
C4B C3B C2B 122.1(15) . . ?
C3B C4B C5B 118.4(13) . . ?
C3B C4B C6B 124.1(14) . . ?
C5B C4B C6B 117.4(13) . . ?
N1B C5B C4B 119.9(14) . . ?
N2B C6B N3B 126.8(13) . . ?
N2B C6B C4B 118.7(12) . . ?
N3B C6B C4B 114.5(13) . . ?
N3B C7B C8B 121.9(12) . . ?
N3B C7B C12B 117.1(12) . . ?
C8B C7B C12B 121.0(12) . . ?
C9B C8B C7B 116.2(13) . . ?
N2B C9B C8B 121.8(13) . . ?
N2B C9B C16B 115.8(12) . . ?
C8B C9B C16B 122.4(13) . . ?
N5B C10B N4B 123.5(13) . . ?
N5B C11B C12B 121.6(13) . . ?
C11B C12B C13B 116.7(13) . . ?
C11B C12B C7B 123.2(13) . . ?
C13B C12B C7B 119.8(12) . . ?
N4B C13B C12B 118.5(13) . . ?
N7B C14B N6B 123.2(13) . . ?
N6B C15B C16B 122.4(13) . . ?
C17B C16B C15B 116.7(13) . . ?
C17B C16B C9B 120.9(13) . . ?
C15B C16B C9B 122.4(13) . . ?
N7B C17B C16B 121.4(13) . . ?
N1C C1C C2C 121.2(15) . . ?
C1C C2C C3C 119.0(16) . . ?
C4C C3C C2C 120.4(15) . . ?
C3C C4C C5C 116.5(13) . . ?
C3C C4C C6C 123.6(13) . . ?
C5C C4C C6C 119.8(13) . . ?
N1C C5C C4C 123.6(13) . . ?
N2C C6C N3C 126.5(13) . . ?
N2C C6C C4C 117.4(12) . . ?
N3C C6C C4C 116.1(12) . . ?
N2C C7C C8C 120.0(13) . . ?
N2C C7C C16C 118.6(12) . . ?
C8C C7C C16C 121.4(12) . . ?
C7C C8C C9C 115.5(12) . . ?
N3C C9C C8C 123.9(12) . . ?
N3C C9C C12C 116.7(12) . . ?
C8C C9C C12C 119.4(12) . . ?
N6C C10C N7C 121.8(13) . . ?
N6C C11C C12C 119.4(12) . . ?
C11C C12C C13C 117.1(13) . . ?
C11C C12C C9C 119.1(12) . . ?
C13C C12C C9C 123.3(12) . . ?
N7C C13C C12C 121.6(13) . . ?
N4C C14C N5C 122.8(13) . . ?
N4C C15C C16C 122.1(13) . . ?
C17C C16C C15C 117.1(14) . . ?
C17C C16C C7C 124.1(14) . . ?
C15C C16C C7C 118.7(13) . . ?
N5C C17C C16C 120.4(14) . . ?
N1D C1D C2D 123.3(15) . . ?
C1D C2D C3D 118.0(16) . . ?
C2D C3D C4D 120.0(16) . . ?
C5D C4D C3D 118.1(14) . . ?
C5D C4D C6D 118.2(13) . . ?
C3D C4D C6D 123.7(14) . . ?
N1D C5D C4D 121.4(14) . . ?
N2D C6D N3D 126.4(14) . . ?
N2D C6D C4D 117.5(13) . . ?
N3D C6D C4D 116.0(13) . . ?
N2D C7D C8D 122.4(13) . . ?
N2D C7D C16D 115.8(11) . . ?
C8D C7D C16D 121.7(12) . . ?
C7D C8D C9D 114.3(14) . . ?
N3D C9D C8D 124.8(13) . . ?
N3D C9D C12D 117.4(13) . . ?
C8D C9D C12D 117.7(14) . . ?
N4D C10D N5D 124.9(13) . . ?
N4D C11D C12D 120.1(14) . . ?
C13D C12D C11D 117.0(13) . . ?
C13D C12D C9D 124.9(13) . . ?
C11D C12D C9D 117.8(14) . . ?
N5D C13D C12D 123.4(14) . . ?
N7D C14D N6D 122.1(14) . . ?
N6D C15D C16D 121.8(14) . . ?
C17D C16D C15D 116.2(13) . . ?
C17D C16D C7D 122.2(12) . . ?
C15D C16D C7D 121.5(12) . . ?
N7D C17D C16D 122.4(13) . . ?
N1G C1G C2G 122.8(17) . . ?
C1G C2G C3G 117.6(17) . . ?
C4G C3G C2G 119.9(16) . . ?
C5G C4G C3G 117.9(16) . . ?
C5G C4G C6G 119.9(16) . . ?
C3G C4G C6G 122.2(15) . . ?
C4G C5G N1G 122.5(16) . . ?
N2G C6G N3G 127.4(15) . . ?
N2G C6G C4G 117.7(14) . . ?
N3G C6G C4G 114.8(15) . . ?
N2G C7G C8G 123.4(14) . . ?
N2G C7G C16G 115.6(13) . . ?
C8G C7G C16G 121.0(14) . . ?
C7G C8G C9G 115.3(14) . . ?
N3G C9G C8G 122.5(13) . . ?
N3G C9G C12G 115.0(14) . . ?
C8G C9G C12G 122.4(15) . . ?
N5G C10G N4G 123.0(14) . . ?
N4G C11G C12G 120.1(16) . . ?
C13G C12G C11G 117.6(14) . . ?
C13G C12G C9G 122.0(15) . . ?
C11G C12G C9G 120.3(15) . . ?
N5G C13G C12G 119.8(15) . . ?
N6G C14G N7G 121.5(14) . . ?
N6G C15G C16G 120.1(16) . . ?
C15G C16G C17G 117.4(15) . . ?
C15G C16G C7G 121.3(15) . . ?
C17G C16G C7G 121.0(13) . . ?
N7G C17G C16G 123.0(14) . . ?
C1H N1H C5H 118.0(15) . . ?
C1H N1H Pd20 122.4(12) . . ?
C5H N1H Pd20 119.5(11) . . ?
N1H C1H C2H 123.2(16) . . ?
C1H C2H C3H 119.0(16) . . ?
C4H C3H C2H 118.8(16) . . ?
C3H C4H C5H 120.0(15) . . ?
C3H C4H C6H 121.1(16) . . ?
C5H C4H C6H 118.9(14) . . ?
N1H C5H C4H 120.8(14) . . ?
N3H C6H N2H 124.8(14) . . ?
N3H C6H C4H 117.1(14) . . ?
N2H C6H C4H 118.0(14) . . ?
N2H C7H C8H 121.9(13) . . ?
N2H C7H C16H 116.6(12) . . ?
C8H C7H C16H 121.4(14) . . ?
C9H C8H C7H 115.6(15) . . ?
N3H C9H C8H 122.3(14) . . ?
N3H C9H C12H 116.4(14) . . ?
C8H C9H C12H 121.2(14) . . ?
N5H C10H N4H 124.0(14) . . ?
N4H C11H C12H 124.6(15) . . ?
C13H C12H C11H 116.3(13) . . ?
C13H C12H C9H 122.7(13) . . ?
C11H C12H C9H 120.7(14) . . ?
N5H C13H C12H 120.0(14) . . ?
N7H C14H N6H 124.9(14) . . ?
N6H C15H C16H 122.1(14) . . ?
C15H C16H C17H 116.6(14) . . ?
C15H C16H C7H 120.8(14) . . ?
C17H C16H C7H 122.5(14) . . ?
N7H C17H C16H 119.8(13) . . ?
C2I C1I N1I 122(2) . . ?
C1I C2I C3I 121(2) . . ?
C2I C3I C4I 118.5(18) . . ?
C5I C4I C6I 121.7(15) . . ?
C5I C4I C3I 115.6(16) . . ?
C6I C4I C3I 122.5(17) . . ?
N1I C5I C4I 124.2(16) . . ?
N3I C6I N2I 124.6(15) . . ?
N3I C6I C4I 118.9(14) . . ?
N2I C6I C4I 116.5(15) . . ?
N2I C7I C8I 120.5(15) . . ?
N2I C7I C12I 117.7(14) . . ?
C8I C7I C12I 121.8(15) . . ?
C9I C8I C7I 117.5(15) . . ?
N3I C9I C8I 121.5(14) . . ?
N3I C9I C16I 114.2(13) . . ?
C8I C9I C16I 123.9(14) . . ?
N4I C10I N5I 125.1(14) . . ?
N4I C11I C12I 118.6(15) . . ?
C11I C12I C13I 118.0(14) . . ?
C11I C12I C7I 119.0(15) . . ?
C13I C12I C7I 122.8(14) . . ?
N5I C13I C12I 122.0(15) . . ?
N7I C14I N6I 123.9(13) . . ?
N6I C15I C16I 121.8(16) . . ?
C17I C16I C15I 115.5(14) . . ?
C17I C16I C9I 122.7(13) . . ?
C15I C16I C9I 121.5(14) . . ?
N7I C17I C16I 121.9(14) . . ?
N1J C1J C2J 121.3(18) . . ?
C1J C2J C3J 118(2) . . ?
C4J C3J C2J 120.3(18) . . ?
C3J C4J C5J 118.0(17) . . ?
C3J C4J C6J 120.9(16) . . ?
C5J C4J C6J 120.4(17) . . ?
N1J C5J C4J 121.1(16) . . ?
C7J N2J C6J 115.8(16) . . ?
N3J C6J N2J 128.5(17) . . ?
N3J C6J C4J 115.3(14) . . ?
N2J C6J C4J 115.8(16) . . ?
C6J N3J C9J 115.3(14) . . ?
N2J C7J C8J 121.9(14) . . ?
N2J C7J C16J 118.6(15) . . ?
C8J C7J C16J 119.4(15) . . ?
C9J C8J C7J 115.5(15) . . ?
N3J C9J C8J 122.9(15) . . ?
N3J C9J C12J 117.0(13) . . ?
C8J C9J C12J 120.0(15) . . ?
N5J C10J N4J 122.6(15) . . ?
N4J C11J C12J 120.5(15) . . ?
C13J C12J C11J 116.6(14) . . ?
C13J C12J C9J 123.3(13) . . ?
C11J C12J C9J 120.0(14) . . ?
N5J C13J C12J 121.3(14) . . ?
N7J C14J N6J 124.6(13) . . ?
N6J C15J C16J 122.6(13) . . ?
C17J C16J C7J 124.6(15) . . ?
C17J C16J C15J 116.4(14) . . ?
C7J C16J C15J 118.9(14) . . ?
C16J C17J N7J 120.9(14) . . ?
C5A N1A C1A 118.0(13) . . ?
C5A N1A Pd11 120.3(9) . . ?
C1A N1A Pd11 121.7(10) . . ?
C6A N2A C7A 115.9(12) . . ?
C9A N3A C6A 115.0(12) . . ?
C1B N1B C5B 119.6(13) . . ?
C1B N1B Pd8 121.6(10) . . ?
C5B N1B Pd8 118.7(10) . . ?
C6B N2B C9B 117.0(12) . . ?
C6B N3B C7B 116.1(12) . . ?
C13B N4B C10B 121.5(12) . . ?
C13B N4B Pd10 119.9(10) . . ?
C10B N4B Pd10 118.1(9) . . ?
C10B N5B C11B 118.2(12) . . ?
C10B N5B Pd1 121.8(9) . . ?
C11B N5B Pd1 119.5(9) . . ?
C14B N6B C15B 118.3(12) . . ?
C14B N6B Pd2 118.0(10) . 2_666 ?
C15B N6B Pd2 123.7(10) . 2_666 ?
C14B N7B C17B 117.9(12) . . ?
C14B N7B Pd5 118.9(9) . 2_666 ?
C17B N7B Pd5 123.0(9) . 2_666 ?
C5C N1C C1C 119.2(13) . . ?
C5C N1C Pd11 120.9(10) . . ?
C1C N1C Pd11 119.9(11) . . ?
C6C N2C C7C 118.5(12) . . ?
C9C N3C C6C 115.2(12) . . ?
C15C N4C C14C 118.0(13) . . ?
C15C N4C Pd4 122.5(10) . . ?
C14C N4C Pd4 119.2(10) . . ?
C17C N5C C14C 119.5(12) . . ?
C17C N5C Pd5 121.9(10) . . ?
C14C N5C Pd5 118.1(9) . . ?
C10C N6C C11C 119.9(12) . . ?
C10C N6C Pd7 118.8(9) . 2_666 ?
C11C N6C Pd7 121.1(9) . 2_666 ?
C13C N7C C10C 120.2(12) . . ?
C13C N7C Pd1 119.4(9) . 2_666 ?
C10C N7C Pd1 120.2(9) . 2_666 ?
C5D N1D C1D 119.2(14) . . ?
C5D N1D Pd8 119.1(10) . 2_666 ?
C1D N1D Pd8 121.6(11) . 2_666 ?
C6D N2D C7D 116.5(12) . . ?
C9D N3D C6D 115.5(12) . . ?
C10D N4D C11D 118.1(13) . . ?
C10D N4D Pd7 120.3(10) . . ?
C11D N4D Pd7 121.4(11) . . ?
C13D N5D C10D 116.3(13) . . ?
C13D N5D Pd15 120.3(10) . . ?
C10D N5D Pd15 123.2(10) . . ?
C15D N6D C14D 119.0(12) . . ?
C15D N6D Pd2 127.5(10) . . ?
C14D N6D Pd2 113.3(9) . . ?
C14D N7D C17D 118.4(13) . . ?
C14D N7D Pd3 118.9(10) . . ?
C17D N7D Pd3 122.1(9) . . ?
C1G N1G C5G 119.2(15) . . ?
C1G N1G Pd17 122.3(12) . . ?
C5G N1G Pd17 118.4(12) . . ?
C6G N2G C7G 116.3(13) . . ?
C6G N3G C9G 114.8(14) . . ?
C10G N4G C11G 118.3(14) . . ?
C10G N4G Pd13 123.0(10) . . ?
C11G N4G Pd13 118.7(12) . . ?
C10G N5G C13G 121.2(15) . . ?
C10G N5G Pd12 118.8(10) . . ?
C13G N5G Pd12 119.3(11) . . ?
C14G N6G C15G 120.7(13) . . ?
C14G N6G Pd18 112.5(9) . . ?
C15G N6G Pd18 126.5(11) . . ?
C17G N7G C14G 117.3(14) . . ?
C17G N7G Pd16 122.6(10) . . ?
C14G N7G Pd16 119.4(11) . . ?
C7H N2H C6H 117.2(12) . . ?
C9H N3H C6H 117.7(13) . . ?
C11H N4H C10H 114.7(14) . . ?
C11H N4H Pd14 126.8(12) . . ?
C10H N4H Pd14 118.3(9) . . ?
C10H N5H C13H 120.1(14) . . ?
C10H N5H Pd16 120.0(10) . . ?
C13H N5H Pd16 119.8(10) . . ?
C15H N6H C14H 117.7(13) . . ?
C15H N6H Pd6 121.7(10) . . ?
C14H N6H Pd6 120.4(10) . . ?
C14H N7H C17H 118.8(13) . . ?
C14H N7H Pd12 123.4(10) . . ?
C17H N7H Pd12 117.4(9) . . ?
C5I N1I C1I 118.4(18) . . ?
C5I N1I Pd20 121.1(12) . . ?
C1I N1I Pd20 120.5(14) . . ?
C6I N2I C7I 118.7(14) . . ?
C6I N3I C9I 117.1(13) . . ?
C10I N4I C11I 118.7(13) . . ?
C10I N4I Pd14 121.7(10) . . ?
C11I N4I Pd14 119.2(11) . . ?
C10I N5I C13I 117.4(14) . . ?
C10I N5I Pd19 123.7(10) . . ?
C13I N5I Pd19 118.5(11) . . ?
C15I N6I C14I 117.9(14) . . ?
C15I N6I Pd13 119.8(12) . 2_775 ?
C14I N6I Pd13 121.8(10) . 2_775 ?
C14I N7I C17I 119.0(13) . . ?
C14I N7I Pd9 119.9(9) . . ?
C17I N7I Pd9 119.6(10) . . ?
C1J N1J C5J 120.7(14) . . ?
C1J N1J Pd17 119.4(11) . . ?
C5J N1J Pd17 119.6(12) . . ?
C11J N4J C10J 119.8(13) . . ?
C11J N4J Pd18 124.6(11) . . ?
C10J N4J Pd18 115.5(11) . . ?
C13J N5J C10J 119.0(15) . . ?
C13J N5J Pd19 119.8(10) . . ?
C10J N5J Pd19 120.8(11) . . ?
C15J N6J C14J 115.5(13) . . ?
C15J N6J Pd6 122.3(10) . 2_775 ?
C14J N6J Pd6 121.9(9) . 2_775 ?
C14J N7J C17J 119.8(13) . . ?
C14J N7J Pd9 121.6(10) . . ?
C17J N7J Pd9 118.6(10) . . ?
C11 N11 Pd1 108.5(11) . . ?
C12 N12 Pd1 105.5(12) . . ?
C12 C11 N11 115.3(18) . . ?
C11 C12 N12 121(2) . . ?
C21 N21 Pd2 109.1(11) . . ?
C22 N22 Pd2 106.6(11) . . ?
N21 C21 C22 107.0(15) . . ?
N22 C22 C21 108.2(17) . . ?
N31 C31 C32 108.1(14) . . ?
N32 C32 C31 108.0(15) . . ?
N41 C41 C42 116(2) . . ?
C41 C42 N42 114.7(19) . . ?
C52 C51 N51 112(2) . . ?
C51 C52 N52 110.7(18) . . ?
N61 C61 C62 108.3(15) . . ?
N62 C62 C61 105.1(15) . . ?
C72 C71 N71 107.2(16) . . ?
C71 C72 N72 112.5(18) . . ?
C82 C81 N81 116.5(16) . . ?
C81 C82 N82 118.7(17) . . ?
C91 N91 Pd9 110.8(13) . . ?
C92 N92 Pd9 112.0(14) . . ?
C92 C91 N91 114.7(19) . . ?
C91 C92 N92 117(2) . . ?
N101 C101 C102 106.1(17) . . ?
N102 C102 C101 107.9(14) . . ?
C112 C111 N111 110.6(19) . . ?
C111 C112 N112 113(2) . . ?
C122 C121 N121 107.9(18) . . ?
C121 C122 N122 107.8(17) . . ?
C131 N131 Pd13 113.5(19) . . ?
C132 N132 Pd13 106.4(18) . . ?
C132 C131 N131 111(3) . . ?
C131 C132 N132 122(2) . . ?
N141 C141 C142 109(2) . . ?
N142 C142 C141 112(2) . . ?
N151 C151 C152 103(3) . . ?
C151 C152 N152 109.8(19) . . ?
C161 N161 Pd16 110.2(14) . . ?
C162 N162 Pd16 107.4(13) . . ?
C162 C161 N161 106.2(15) . . ?
C161 C162 N162 109.0(16) . . ?
N171 C171 C172 107(2) . . ?
N172 C172 C171 109.1(17) . . ?
C182 C181 N181 107.0(15) . . ?
C181 C182 N182 107(2) . . ?
N191 C191 C192 109(2) . . ?
C191 C192 N192 107.6(16) . . ?
N201 C201 C202 108.0(17) . . ?
N202 C202 C201 106.9(18) . . ?
C31 N31 Pd3 108.5(10) . . ?
C32 N32 Pd3 108.4(11) . . ?
C41 N41 Pd4 108.6(12) . . ?
C42 N42 Pd4 110.1(11) . . ?
C51 N51 Pd5 109.3(13) . . ?
C52 N52 Pd5 110.0(12) . . ?
C61 N61 Pd6 108.3(10) . . ?
C62 N62 Pd6 114.3(11) . . ?
C71 N71 Pd7 110.6(11) . . ?
C72 N72 Pd7 107.4(11) . . ?
C81 N81 Pd8 110.5(11) . . ?
C82 N82 Pd8 108.9(12) . . ?
C101 N101 Pd10 110.0(11) . . ?
C102 N102 Pd10 111.3(10) . . ?
C111 N111 Pd11 111.0(12) . . ?
C112 N112 Pd11 109.9(12) . . ?
C121 N121 Pd12 110.2(14) . . ?
C122 N122 Pd12 106.7(13) . . ?
C141 N141 Pd14 110.7(13) . . ?
C142 N142 Pd14 108.3(16) . . ?
C151 N151 Pd15 109.7(17) . . ?
C152 N152 Pd15 108.7(17) . . ?
C171 N171 Pd17 112.1(13) . . ?
C172 N172 Pd17 108.5(12) . . ?
C181 N181 Pd18 110.7(11) . . ?
C182 N182 Pd18 108.8(12) . . ?
C191 N191 Pd19 109.5(14) . . ?
C192 N192 Pd19 110.7(13) . . ?
C201 N201 Pd20 113.8(14) . . ?
C202 N202 Pd20 108.7(13) . . ?
O2N N1N O3N 119.2(18) . . ?
O2N N1N O4N 120.6(17) . . ?
O3N N1N O4N 120.1(17) . . ?
O8N N5N O6N 116.4(19) . . ?
O8N N5N O7N 119(2) . . ?
O6N N5N O7N 124.4(16) . . ?
O11N N9N O12N 116(2) . . ?
O11N N9N O10N 121.6(19) . . ?
O12N N9N O10N 122(2) . . ?
O15N N13N O14N 120.1(14) . . ?
O15N N13N O16N 117.9(14) . . ?
O14N N13N O16N 122.0(14) . . ?
O20N N17N O18N 122.5(15) . . ?
O20N N17N O19N 119.1(14) . . ?
O18N N17N O19N 118.3(13) . . ?
O22N N21N O24N 122.5(15) . . ?
O22N N21N O23N 120.8(15) . . ?
O24N N21N O23N 116.4(15) . . ?
O26N N25N O28N 122.0(19) . . ?
O26N N25N O27N 120.8(17) . . ?
O28N N25N O27N 117.2(18) . . ?
O32N N29N O31N 117(2) . . ?
O32N N29N O30N 125(2) . . ?
O31N N29N O30N 117(2) . . ?
O35N N33N O36N 119.7(14) . . ?
O35N N33N O34N 121.0(13) . . ?
O36N N33N O34N 119.3(13) . . ?
O38N N37N O39N 119.9(17) . . ?
O38N N37N O40N 116.7(18) . . ?
O39N N37N O40N 123.1(19) . . ?
O43N N41N O42N 124(2) . . ?
O43N N41N O44N 124(2) . . ?
O42N N41N O44N 110(2) . . ?
O46N N45N O47N 125(2) . . ?
O46N N45N O48N 120(2) . . ?
O47N N45N O48N 115(2) . . ?
O50N N49N O51N 123(2) . . ?
O50N N49N O52N 123(2) . . ?
O51N N49N O52N 114.0(19) . . ?
O52P N49P O51P 118(2) . . ?
O52P N49P O50P 121(2) . . ?
O51P N49P O50P 121(2) . . ?
O55N N53N O56N 116(3) . . ?
O55N N53N O54N 119(3) . . ?
O56N N53N O54N 125(3) . . ?
O59N N57N O58N 125(3) . . ?
O59N N57N O60N 121(3) . . ?
O58N N57N O60N 114(3) . . ?
O67N N65N O66N 117(2) . . ?
O67N N65N O68N 121(2) . . ?
O66N N65N O68N 121(2) . . ?
O63N N61N O64N 120.5(13) . . ?
O63N N61N O62N 120.7(13) . . ?
O64N N61N O62N 118.9(12) . . ?
O70N N69N O71N 123(2) . . ?
O70N N69N O72N 111(2) . . ?
O71N N69N O72N 125(2) . . ?
O76N N73N O75N 119.0(17) . . ?
O76N N73N O74N 120.3(17) . . ?
O75N N73N O74N 120.6(16) . . ?
O79N N77N O78N 122(3) . . ?
O79N N77N O80N 113(2) . . ?
O78N N77N O80N 117(2) . . ?
O87N N85N O86N 119(3) . . ?
O87N N85N O88N 119(3) . . ?
O86N N85N O88N 121(3) . . ?
O82N N81N O83N 125(2) . . ?
O82N N81N O84N 123(2) . . ?
O83N N81N O84N 112(2) . . ?
O92N N89N O90N 125.0(19) . . ?
O92N N89N O91N 121.9(19) . . ?
O90N N89N O91N 113.2(17) . . ?
O96N N93N O95N 119.9(16) . . ?
O96N N93N O94N 117.6(15) . . ?
O95N N93N O94N 122.4(15) . . ?
O2M N1M O3M 123.5(19) . . ?
O2M N1M O4M 124.1(19) . . ?
O3M N1M O4M 112.2(19) . . ?
O7M N5M O8M 133(3) . . ?
O7M N5M O6M 121(3) . . ?
O8M N5M O6M 104(2) . . ?
O10M N9M O11M 115(2) . . ?
O10M N9M O12M 148(2) . . ?
O11M N9M O12M 97(2) . . ?
O16M N13M O15M 118.9(17) . . ?
O16M N13M O14M 119.6(16) . . ?
O15M N13M O14M 121.3(15) . . ?
O18M N17M O20M 130(4) . . ?
O18M N17M O19M 120(3) . . ?
O20M N17M O19M 104(3) . . ?
O24M N21M O23M 120(3) . . ?
O24M N21M O22M 116(3) . . ?
O23M N21M O22M 122.1(18) . . ?
O27M N25M O26M 122(3) . . ?
O27M N25M O28M 116(3) . . ?
O26M N25M O28M 122(3) . . ?
O31M N29M O32M 146(4) . . ?
O31M N29M O30M 109(4) . . ?
O32M N29M O30M 102(3) . . ?
O36M N33M O34M 128(3) . . ?
O36M N33M O35M 116(3) . . ?
O34M N33M O35M 116(2) . . ?
O38M N37M O40M 119(3) . . ?
O38M N37M O39M 116(3) . . ?
O40M N37M O39M 125(3) . . ?
O42M N41M O43M 122(3) . . ?
O42M N41M O44M 119(4) . . ?
O43M N41M O44M 117(3) . . ?
O46M N45M O47M 124(3) . . ?
O46M N45M O48M 119(3) . . ?
O47M N45M O48M 117(3) . . ?
O52M N49M O51M 115(2) . . ?
O52M N49M O50M 122(2) . . ?
O51M N49M O50M 123(2) . . ?
O50Q N49Q O51Q 124(2) . . ?
O50Q N49Q O52Q 122(2) . . ?
O51Q N49Q O52Q 113(2) . . ?
O54M N53M O56M 124(3) . . ?
O54M N53M O55M 121(3) . . ?
O56M N53M O55M 106(3) . . ?
O58M N57M O60M 121(2) . . ?
O58M N57M O59M 123(3) . . ?
O60M N57M O59M 116(2) . . ?
O63M N61M O64M 110(2) . . ?
O63M N61M O62M 127(2) . . ?
O64M N61M O62M 120(2) . . ?

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
N1A C1A C2A C3A -2(2) . . . . ?
C1A C2A C3A C4A 3(2) . . . . ?
C2A C3A C4A C5A -3(2) . . . . ?
C2A C3A C4A C6A 179.5(14) . . . . ?
C3A C4A C5A N1A 2(2) . . . . ?
C6A C4A C5A N1A -179.8(13) . . . . ?
C5A C4A C6A N2A 176.2(13) . . . . ?
C3A C4A C6A N2A -6(2) . . . . ?
C5A C4A C6A N3A 2(2) . . . . ?
C3A C4A C6A N3A 179.9(14) . . . . ?
N2A C7A C8A C9A 4(2) . . . . ?
C16A C7A C8A C9A -172.5(14) . . . . ?
C7A C8A C9A N3A -4(2) . . . . ?
C7A C8A C9A C12A 170.0(13) . . . . ?
C11A N4A C10A N5A -2.3(18) . . . . ?
Pd4 N4A C10A N5A 175.2(10) . . . . ?
C10A N4A C11A C12A 0.9(19) . . . . ?
Pd4 N4A C11A C12A -176.5(10) . . . . ?
N4A C11A C12A C13A 0(2) . . . . ?
N4A C11A C12A C9A 179.2(13) . . . . ?
N3A C9A C12A C11A -7.5(19) . . . . ?
C8A C9A C12A C11A 177.6(14) . . . . ?
N3A C9A C12A C13A 171.2(14) . . . . ?
C8A C9A C12A C13A -4(2) . . . . ?
C11A C12A C13A N5A 0(2) . . . . ?
C9A C12A C13A N5A -179.2(13) . . . . ?
C12A C13A N5A C10A -1(2) . . . . ?
C12A C13A N5A Pd3 177.2(11) . . . . ?
N4A C10A N5A C13A 2(2) . . . . ?
N4A C10A N5A Pd3 -175.8(9) . . . . ?
C15A N6A C14A N7A -1(2) . . . . ?
Pd10 N6A C14A N7A -180.0(10) . . . . ?
N6A C14A N7A C17A 2(2) . . . . ?
N6A C14A N7A Pd15 169.2(10) . . . . ?
C14A N6A C15A C16A 1(2) . . . . ?
Pd10 N6A C15A C16A 179.1(10) . . . . ?
N6A C15A C16A C17A 0(2) . . . . ?
N6A C15A C16A C7A -173.4(13) . . . . ?
N2A C7A C16A C17A -172.6(14) . . . . ?
C8A C7A C16A C17A 4(2) . . . . ?
N2A C7A C16A C15A 0(2) . . . . ?
C8A C7A C16A C15A 177.0(14) . . . . ?
C15A C16A C17A N7A 0(2) . . . . ?
C7A C16A C17A N7A 173.5(13) . . . . ?
C14A N7A C17A C16A -1(2) . . . . ?
Pd15 N7A C17A C16A -168.9(11) . . . . ?
N1B C1B C2B C3B 2(3) . . . . ?
C1B C2B C3B C4B -2(3) . . . . ?
C2B C3B C4B C5B 3(3) . . . . ?
C2B C3B C4B C6B -179.5(16) . . . . ?
C3B C4B C5B N1B -3(2) . . . . ?
C6B C4B C5B N1B 178.4(13) . . . . ?
C3B C4B C6B N2B -176.6(15) . . . . ?
C5B C4B C6B N2B 1(2) . . . . ?
C3B C4B C6B N3B 4(2) . . . . ?
C5B C4B C6B N3B -177.8(13) . . . . ?
N3B C7B C8B C9B -4(2) . . . . ?
C12B C7B C8B C9B 174.8(13) . . . . ?
C7B C8B C9B N2B 3(2) . . . . ?
C7B C8B C9B C16B -175.9(13) . . . . ?
N5B C11B C12B C13B -2(2) . . . . ?
N5B C11B C12B C7B -174.7(13) . . . . ?
N3B C7B C12B C11B 177.6(13) . . . . ?
C8B C7B C12B C11B -2(2) . . . . ?
N3B C7B C12B C13B 5(2) . . . . ?
C8B C7B C12B C13B -174.0(13) . . . . ?
C11B C12B C13B N4B 2(2) . . . . ?
C7B C12B C13B N4B 174.5(12) . . . . ?
N6B C15B C16B C17B 1(2) . . . . ?
N6B C15B C16B C9B 179.7(12) . . . . ?
N2B C9B C16B C17B -179.3(12) . . . . ?
C8B C9B C16B C17B 0(2) . . . . ?
N2B C9B C16B C15B 1.8(19) . . . . ?
C8B C9B C16B C15B -179.2(14) . . . . ?
C15B C16B C17B N7B -2.0(19) . . . . ?
C9B C16B C17B N7B 179.1(12) . . . . ?
N1C C1C C2C C3C 0(3) . . . . ?
C1C C2C C3C C4C -1(3) . . . . ?
C2C C3C C4C C5C 2(2) . . . . ?
C2C C3C C4C C6C -175.6(16) . . . . ?
C3C C4C C5C N1C -2(2) . . . . ?
C6C C4C C5C N1C 175.7(14) . . . . ?
C3C C4C C6C N2C -169.8(15) . . . . ?
C5C C4C C6C N2C 12(2) . . . . ?
C3C C4C C6C N3C 11(2) . . . . ?
C5C C4C C6C N3C -166.8(13) . . . . ?
N2C C7C C8C C9C 7(2) . . . . ?
C16C C7C C8C C9C -172.8(13) . . . . ?
C7C C8C C9C N3C -5(2) . . . . ?
C7C C8C C9C C12C 174.5(12) . . . . ?
N6C C11C C12C C13C 2.4(19) . . . . ?
N6C C11C C12C C9C 175.2(12) . . . . ?
N3C C9C C12C C11C 2.2(19) . . . . ?
C8C C9C C12C C11C -177.2(13) . . . . ?
N3C C9C C12C C13C 174.6(13) . . . . ?
C8C C9C C12C C13C -5(2) . . . . ?
C11C C12C C13C N7C -3(2) . . . . ?
C9C C12C C13C N7C -175.0(13) . . . . ?
N4C C15C C16C C17C -3(2) . . . . ?
N4C C15C C16C C7C -178.2(13) . . . . ?
N2C C7C C16C C17C -177.3(13) . . . . ?
C8C C7C C16C C17C 3(2) . . . . ?
N2C C7C C16C C15C -2(2) . . . . ?
C8C C7C C16C C15C 178.0(14) . . . . ?
C15C C16C C17C N5C 2(2) . . . . ?
C7C C16C C17C N5C 177.1(13) . . . . ?
N1D C1D C2D C3D 2(3) . . . . ?
C1D C2D C3D C4D -2(3) . . . . ?
C2D C3D C4D C5D 1(3) . . . . ?
C2D C3D C4D C6D -177.6(16) . . . . ?
C3D C4D C5D N1D 0(2) . . . . ?
C6D C4D C5D N1D 178.4(13) . . . . ?
C5D C4D C6D N2D -1(2) . . . . ?
C3D C4D C6D N2D 177.4(15) . . . . ?
C5D C4D C6D N3D 179.6(14) . . . . ?
C3D C4D C6D N3D -2(2) . . . . ?
N2D C7D C8D C9D 2(2) . . . . ?
C16D C7D C8D C9D -172.8(13) . . . . ?
C7D C8D C9D N3D -3(2) . . . . ?
C7D C8D C9D C12D 174.4(13) . . . . ?
N4D C11D C12D C13D 1(2) . . . . ?
N4D C11D C12D C9D 176.2(12) . . . . ?
N3D C9D C12D C13D 172.0(14) . . . . ?
C8D C9D C12D C13D -5(2) . . . . ?
N3D C9D C12D C11D -3(2) . . . . ?
C8D C9D C12D C11D 179.9(13) . . . . ?
C11D C12D C13D N5D -2(2) . . . . ?
C9D C12D C13D N5D -176.8(13) . . . . ?
N6D C15D C16D C17D -1(2) . . . . ?
N6D C15D C16D C7D -177.2(12) . . . . ?
N2D C7D C16D C17D -172.6(13) . . . . ?
C8D C7D C16D C17D 2(2) . . . . ?
N2D C7D C16D C15D 3.8(19) . . . . ?
C8D C7D C16D C15D 178.9(14) . . . . ?
C15D C16D C17D N7D 0.3(19) . . . . ?
C7D C16D C17D N7D 176.9(12) . . . . ?
N1G C1G C2G C3G -1(3) . . . . ?
C1G C2G C3G C4G -1(3) . . . . ?
C2G C3G C4G C5G 1(2) . . . . ?
C2G C3G C4G C6G -176.3(16) . . . . ?
C3G C4G C5G N1G -1(2) . . . . ?
C6G C4G C5G N1G 177.2(14) . . . . ?
C5G C4G C6G N2G -2(2) . . . . ?
C3G C4G C6G N2G 175.6(15) . . . . ?
C5G C4G C6G N3G 179.2(14) . . . . ?
C3G C4G C6G N3G -3(2) . . . . ?
N2G C7G C8G C9G 6(2) . . . . ?
C16G C7G C8G C9G -174.8(14) . . . . ?
C7G C8G C9G N3G -5(2) . . . . ?
C7G C8G C9G C12G 173.4(14) . . . . ?
N4G C11G C12G C13G -1(2) . . . . ?
N4G C11G C12G C9G 176.1(13) . . . . ?
N3G C9G C12G C13G 173.2(14) . . . . ?
C8G C9G C12G C13G -5(2) . . . . ?
N3G C9G C12G C11G -4(2) . . . . ?
C8G C9G C12G C11G 178.1(14) . . . . ?
C11G C12G C13G N5G 0(2) . . . . ?
C9G C12G C13G N5G -177.3(14) . . . . ?
N6G C15G C16G C17G 1(2) . . . . ?
N6G C15G C16G C7G -173.0(13) . . . . ?
N2G C7G C16G C15G 2(2) . . . . ?
C8G C7G C16G C15G -177.5(15) . . . . ?
N2G C7G C16G C17G -171.8(14) . . . . ?
C8G C7G C16G C17G 9(2) . . . . ?
C15G C16G C17G N7G 1(2) . . . . ?
C7G C16G C17G N7G 174.5(13) . . . . ?
C5H N1H C1H C2H -1(2) . . . . ?
Pd20 N1H C1H C2H 176.7(13) . . . . ?
N1H C1H C2H C3H -2(3) . . . . ?
C1H C2H C3H C4H 2(2) . . . . ?
C2H C3H C4H C5H 1(2) . . . . ?
C2H C3H C4H C6H 178.5(15) . . . . ?
C1H N1H C5H C4H 4(2) . . . . ?
Pd20 N1H C5H C4H -174.0(10) . . . . ?
C3H C4H C5H N1H -3(2) . . . . ?
C6H C4H C5H N1H 178.6(13) . . . . ?
C3H C4H C6H N3H -178.8(14) . . . . ?
C5H C4H C6H N3H -1(2) . . . . ?
C3H C4H C6H N2H 0(2) . . . . ?
C5H C4H C6H N2H 177.5(13) . . . . ?
N2H C7H C8H C9H 6(2) . . . . ?
C16H C7H C8H C9H -171.0(13) . . . . ?
C7H C8H C9H N3H -6(2) . . . . ?
C7H C8H C9H C12H 170.1(13) . . . . ?
N4H C11H C12H C13H 5(2) . . . . ?
N4H C11H C12H C9H 179.6(14) . . . . ?
N3H C9H C12H C13H 167.8(14) . . . . ?
C8H C9H C12H C13H -8(2) . . . . ?
N3H C9H C12H C11H -7(2) . . . . ?
C8H C9H C12H C11H 177.4(14) . . . . ?
C11H C12H C13H N5H -5(2) . . . . ?
C9H C12H C13H N5H -179.6(14) . . . . ?
N6H C15H C16H C17H 1(2) . . . . ?
N6H C15H C16H C7H -174.8(13) . . . . ?
N2H C7H C16H C15H 4(2) . . . . ?
C8H C7H C16H C15H -179.3(14) . . . . ?
N2H C7H C16H C17H -172.2(13) . . . . ?
C8H C7H C16H C17H 5(2) . . . . ?
C15H C16H C17H N7H -1(2) . . . . ?
C7H C16H C17H N7H 174.7(13) . . . . ?
N1I C1I C2I C3I 8(5) . . . . ?
C1I C2I C3I C4I -3(4) . . . . ?
C2I C3I C4I C5I -2(3) . . . . ?
C2I C3I C4I C6I -177(2) . . . . ?
C6I C4I C5I N1I 177.1(17) . . . . ?
C3I C4I C5I N1I 2(3) . . . . ?
C5I C4I C6I N3I -162.3(17) . . . . ?
C3I C4I C6I N3I 13(3) . . . . ?
C5I C4I C6I N2I 17(3) . . . . ?
C3I C4I C6I N2I -168(2) . . . . ?
N2I C7I C8I C9I 1(2) . . . . ?
C12I C7I C8I C9I -177.9(14) . . . . ?
C7I C8I C9I N3I -1(2) . . . . ?
C7I C8I C9I C16I 172.1(14) . . . . ?
N4I C11I C12I C13I -4(2) . . . . ?
N4I C11I C12I C7I -179.7(14) . . . . ?
N2I C7I C12I C11I -5(2) . . . . ?
C8I C7I C12I C11I 174.4(15) . . . . ?
N2I C7I C12I C13I -180.0(15) . . . . ?
C8I C7I C12I C13I -1(2) . . . . ?
C11I C12I C13I N5I 2(2) . . . . ?
C7I C12I C13I N5I 177.1(14) . . . . ?
N6I C15I C16I C17I 1(2) . . . . ?
N6I C15I C16I C9I 174.8(14) . . . . ?
N3I C9I C16I C17I -179.1(14) . . . . ?
C8I C9I C16I C17I 7(2) . . . . ?
N3I C9I C16I C15I 7(2) . . . . ?
C8I C9I C16I C15I -166.6(15) . . . . ?
C15I C16I C17I N7I -2(2) . . . . ?
C9I C16I C17I N7I -176.4(14) . . . . ?
N1J C1J C2J C3J -10(4) . . . . ?
C1J C2J C3J C4J 9(5) . . . . ?
C2J C3J C4J C5J -7(5) . . . . ?
C2J C3J C4J C6J -177(3) . . . . ?
C3J C4J C5J N1J 4(3) . . . . ?
C6J C4J C5J N1J 175.0(19) . . . . ?
C7J N2J C6J N3J 0(4) . . . . ?
C7J N2J C6J C4J -172.5(19) . . . . ?
C3J C4J C6J N3J 173(3) . . . . ?
C5J C4J C6J N3J 3(3) . . . . ?
C3J C4J C6J N2J -13(4) . . . . ?
C5J C4J C6J N2J 176(2) . . . . ?
N2J C6J N3J C9J 0(3) . . . . ?
C4J C6J N3J C9J 172.4(19) . . . . ?
C6J N2J C7J C8J -1(3) . . . . ?
C6J N2J C7J C16J -178.2(18) . . . . ?
N2J C7J C8J C9J 2(3) . . . . ?
C16J C7J C8J C9J 179.2(16) . . . . ?
C6J N3J C9J C8J 1(3) . . . . ?
C6J N3J C9J C12J 178.8(17) . . . . ?
C7J C8J C9J N3J -2(3) . . . . ?
C7J C8J C9J C12J -179.7(16) . . . . ?
N4J C11J C12J C13J 1(2) . . . . ?
N4J C11J C12J C9J 179.2(14) . . . . ?
N3J C9J C12J C13J -175.9(17) . . . . ?
C8J C9J C12J C13J 2(3) . . . . ?
N3J C9J C12J C11J 6(2) . . . . ?
C8J C9J C12J C11J -176.0(16) . . . . ?
C11J C12J C13J N5J 0(2) . . . . ?
C9J C12J C13J N5J -178.1(15) . . . . ?
N2J C7J C16J C17J 175.3(18) . . . . ?
C8J C7J C16J C17J -2(3) . . . . ?
N2J C7J C16J C15J -8(3) . . . . ?
C8J C7J C16J C15J 174.8(16) . . . . ?
N6J C15J C16J C17J -1(2) . . . . ?
N6J C15J C16J C7J -178.7(15) . . . . ?
C7J C16J C17J N7J 177.0(15) . . . . ?
C15J C16J C17J N7J 0(2) . . . . ?
C4A C5A N1A C1A -2(2) . . . . ?
C4A C5A N1A Pd11 -179.0(11) . . . . ?
C2A C1A N1A C5A 2(2) . . . . ?
C2A C1A N1A Pd11 179.0(11) . . . . ?
N3A C6A N2A C7A -5(2) . . . . ?
C4A C6A N2A C7A -178.4(12) . . . . ?
C8A C7A N2A C6A 0(2) . . . . ?
C16A C7A N2A C6A 176.9(13) . . . . ?
C8A C9A N3A C6A 0(2) . . . . ?
C12A C9A N3A C6A -174.4(12) . . . . ?
N2A C6A N3A C9A 5(2) . . . . ?
C4A C6A N3A C9A 178.3(12) . . . . ?
C2B C1B N1B C5B -3(2) . . . . ?
C2B C1B N1B Pd8 174.5(13) . . . . ?
C4B C5B N1B C1B 4(2) . . . . ?
C4B C5B N1B Pd8 -173.7(10) . . . . ?
N3B C6B N2B C9B 1(2) . . . . ?
C4B C6B N2B C9B -178.0(12) . . . . ?
C8B C9B N2B C6B -1(2) . . . . ?
C16B C9B N2B C6B 177.5(12) . . . . ?
N2B C6B N3B C7B -2(2) . . . . ?
C4B C6B N3B C7B 176.8(12) . . . . ?
C8B C7B N3B C6B 4(2) . . . . ?
C12B C7B N3B C6B -175.2(12) . . . . ?
C12B C13B N4B C10B 0(2) . . . . ?
C12B C13B N4B Pd10 -171.6(10) . . . . ?
N5B C10B N4B C13B -2(2) . . . . ?
N5B C10B N4B Pd10 170.0(10) . . . . ?
N4B C10B N5B C11B 2(2) . . . . ?
N4B C10B N5B Pd1 -169.8(10) . . . . ?
C12B C11B N5B C10B 0.6(19) . . . . ?
C12B C11B N5B Pd1 172.2(10) . . . . ?
N7B C14B N6B C15B 1.6(19) . . . . ?
N7B C14B N6B Pd2 -177.5(10) . . . 2_666 ?
C16B C15B N6B C14B -1(2) . . . . ?
C16B C15B N6B Pd2 178.4(10) . . . 2_666 ?
N6B C14B N7B C17B -2.7(19) . . . . ?
N6B C14B N7B Pd5 172.0(10) . . . 2_666 ?
C16B C17B N7B C14B 2.9(19) . . . . ?
C16B C17B N7B Pd5 -171.6(10) . . . 2_666 ?
C4C C5C N1C C1C 1(2) . . . . ?
C4C C5C N1C Pd11 -178.9(11) . . . . ?
C2C C1C N1C C5C 0(3) . . . . ?
C2C C1C N1C Pd11 -179.8(15) . . . . ?
N3C C6C N2C C7C 1(2) . . . . ?
C4C C6C N2C C7C -177.6(13) . . . . ?
C8C C7C N2C C6C -6(2) . . . . ?
C16C C7C N2C C6C 174.4(13) . . . . ?
C8C C9C N3C C6C 1(2) . . . . ?
C12C C9C N3C C6C -178.4(12) . . . . ?
N2C C6C N3C C9C 1(2) . . . . ?
C4C C6C N3C C9C 180.0(13) . . . . ?
C16C C15C N4C C14C 3(2) . . . . ?
C16C C15C N4C Pd4 177.3(11) . . . . ?
N5C C14C N4C C15C -4(2) . . . . ?
N5C C14C N4C Pd4 -177.6(10) . . . . ?
C16C C17C N5C C14C -2(2) . . . . ?
C16C C17C N5C Pd5 -173.5(10) . . . . ?
N4C C14C N5C C17C 3(2) . . . . ?
N4C C14C N5C Pd5 174.7(10) . . . . ?
N7C C10C N6C C11C 0(2) . . . . ?
N7C C10C N6C Pd7 175.9(10) . . . 2_666 ?
C12C C11C N6C C10C -1.4(19) . . . . ?
C12C C11C N6C Pd7 -176.9(9) . . . 2_666 ?
C12C C13C N7C C10C 2(2) . . . . ?
C12C C13C N7C Pd1 177.3(10) . . . 2_666 ?
N6C C10C N7C C13C 0(2) . . . . ?
N6C C10C N7C Pd1 -176.1(10) . . . 2_666 ?
C4D C5D N1D C1D 0(2) . . . . ?
C4D C5D N1D Pd8 -177.6(11) . . . 2_666 ?
C2D C1D N1D C5D -1(2) . . . . ?
C2D C1D N1D Pd8 176.7(13) . . . 2_666 ?
N3D C6D N2D C7D 0(2) . . . . ?
C4D C6D N2D C7D -178.7(13) . . . . ?
C8D C7D N2D C6D -1(2) . . . . ?
C16D C7D N2D C6D 174.0(12) . . . . ?
C8D C9D N3D C6D 2(2) . . . . ?
C12D C9D N3D C6D -174.8(13) . . . . ?
N2D C6D N3D C9D -1(2) . . . . ?
C4D C6D N3D C9D 178.1(13) . . . . ?
N5D C10D N4D C11D -4(2) . . . . ?
N5D C10D N4D Pd7 170.7(11) . . . . ?
C12D C11D N4D C10D 2(2) . . . . ?
C12D C11D N4D Pd7 -172.8(10) . . . . ?
C12D C13D N5D C10D 0(2) . . . . ?
C12D C13D N5D Pd15 174.7(11) . . . . ?
N4D C10D N5D C13D 3(2) . . . . ?
N4D C10D N5D Pd15 -171.4(11) . . . . ?
C16D C15D N6D C14D -1.5(19) . . . . ?
C16D C15D N6D Pd2 172.5(10) . . . . ?
N7D C14D N6D C15D 3.9(18) . . . . ?
N7D C14D N6D Pd2 -170.9(9) . . . . ?
N6D C14D N7D C17D -4.1(18) . . . . ?
N6D C14D N7D Pd3 167.1(9) . . . . ?
C16D C17D N7D C14D 2.0(19) . . . . ?
C16D C17D N7D Pd3 -169.0(10) . . . . ?
C2G C1G N1G C5G 2(3) . . . . ?
C2G C1G N1G Pd17 177.4(13) . . . . ?
C4G C5G N1G C1G -1(2) . . . . ?
C4G C5G N1G Pd17 -176.7(12) . . . . ?
N3G C6G N2G C7G 1(2) . . . . ?
C4G C6G N2G C7G -177.7(13) . . . . ?
C8G C7G N2G C6G -4(2) . . . . ?
C16G C7G N2G C6G 176.5(13) . . . . ?
N2G C6G N3G C9G 1(2) . . . . ?
C4G C6G N3G C9G 179.2(13) . . . . ?
C8G C9G N3G C6G 1(2) . . . . ?
C12G C9G N3G C6G -176.6(13) . . . . ?
N5G C10G N4G C11G 0(2) . . . . ?
N5G C10G N4G Pd13 178.4(10) . . . . ?
C12G C11G N4G C10G 1(2) . . . . ?
C12G C11G N4G Pd13 -177.2(11) . . . . ?
N4G C10G N5G C13G -2(2) . . . . ?
N4G C10G N5G Pd12 -171.7(10) . . . . ?
C12G C13G N5G C10G 2(2) . . . . ?
C12G C13G N5G Pd12 171.6(11) . . . . ?
N7G C14G N6G C15G 3(2) . . . . ?
N7G C14G N6G Pd18 -171.6(10) . . . . ?
C16G C15G N6G C14G -2(2) . . . . ?
C16G C15G N6G Pd18 171.2(10) . . . . ?
C16G C17G N7G C14G -1(2) . . . . ?
C16G C17G N7G Pd16 -170.5(11) . . . . ?
N6G C14G N7G C17G -1.4(19) . . . . ?
N6G C14G N7G Pd16 168.9(10) . . . . ?
C8H C7H N2H C6H -1(2) . . . . ?
C16H C7H N2H C6H 176.0(12) . . . . ?
N3H C6H N2H C7H -5(2) . . . . ?
C4H C6H N2H C7H 177.2(13) . . . . ?
C8H C9H N3H C6H 1(2) . . . . ?
C12H C9H N3H C6H -175.2(13) . . . . ?
N2H C6H N3H C9H 5(2) . . . . ?
C4H C6H N3H C9H -177.1(13) . . . . ?
C12H C11H N4H C10H -1(2) . . . . ?
C12H C11H N4H Pd14 -177.9(11) . . . . ?
N5H C10H N4H C11H -3(2) . . . . ?
N5H C10H N4H Pd14 173.8(11) . . . . ?
N4H C10H N5H C13H 3(2) . . . . ?
N4H C10H N5H Pd16 -173.3(11) . . . . ?
C12H C13H N5H C10H 1(2) . . . . ?
C12H C13H N5H Pd16 177.7(11) . . . . ?
C16H C15H N6H C14H -1(2) . . . . ?
C16H C15H N6H Pd6 174.1(11) . . . . ?
N7H C14H N6H C15H 1(2) . . . . ?
N7H C14H N6H Pd6 -174.4(11) . . . . ?
N6H C14H N7H C17H -1(2) . . . . ?
N6H C14H N7H Pd12 172.3(11) . . . . ?
C16H C17H N7H C14H 1(2) . . . . ?
C16H C17H N7H Pd12 -172.5(10) . . . . ?
C4I C5I N1I C1I 3(3) . . . . ?
C4I C5I N1I Pd20 -176.2(14) . . . . ?
C2I C1I N1I C5I -8(4) . . . . ?
C2I C1I N1I Pd20 171(2) . . . . ?
N3I C6I N2I C7I 1(3) . . . . ?
C4I C6I N2I C7I -177.9(16) . . . . ?
C8I C7I N2I C6I -1(2) . . . . ?
C12I C7I N2I C6I 178.0(15) . . . . ?
N2I C6I N3I C9I -1(3) . . . . ?
C4I C6I N3I C9I 178.0(16) . . . . ?
C8I C9I N3I C6I 1(2) . . . . ?
C16I C9I N3I C6I -173.0(15) . . . . ?
N5I C10I N4I C11I -4(2) . . . . ?
N5I C10I N4I Pd14 -176.6(11) . . . . ?
C12I C11I N4I C10I 5(2) . . . . ?
C12I C11I N4I Pd14 178.3(11) . . . . ?
N4I C10I N5I C13I 1(2) . . . . ?
N4I C10I N5I Pd19 173.6(11) . . . . ?
C12I C13I N5I C10I 0(2) . . . . ?
C12I C13I N5I Pd19 -173.1(12) . . . . ?
C16I C15I N6I C14I 0(2) . . . . ?
C16I C15I N6I Pd13 -171.4(11) . . . 2_775 ?
N7I C14I N6I C15I 1(2) . . . . ?
N7I C14I N6I Pd13 172.2(10) . . . 2_775 ?
N6I C14I N7I C17I -2(2) . . . . ?
N6I C14I N7I Pd9 -168.3(10) . . . . ?
C16I C17I N7I C14I 3(2) . . . . ?
C16I C17I N7I Pd9 169.0(11) . . . . ?
C2J C1J N1J C5J 7(3) . . . . ?
C2J C1J N1J Pd17 -166(2) . . . . ?
C4J C5J N1J C1J -5(3) . . . . ?
C4J C5J N1J Pd17 168.9(15) . . . . ?
C12J C11J N4J C10J -1(2) . . . . ?
C12J C11J N4J Pd18 -179.1(11) . . . . ?
N5J C10J N4J C11J -1(2) . . . . ?
N5J C10J N4J Pd18 177.8(11) . . . . ?
C12J C13J N5J C10J -1(2) . . . . ?
C12J C13J N5J Pd19 172.3(12) . . . . ?
N4J C10J N5J C13J 2(2) . . . . ?
N4J C10J N5J Pd19 -171.8(11) . . . . ?
C16J C15J N6J C14J 1(2) . . . . ?
C16J C15J N6J Pd6 174.8(12) . . . 2_775 ?
N7J C14J N6J C15J 2(2) . . . . ?
N7J C14J N6J Pd6 -172.5(12) . . . 2_775 ?
N6J C14J N7J C17J -3(2) . . . . ?
N6J C14J N7J Pd9 174.1(11) . . . . ?
C16J C17J N7J C14J 2(2) . . . . ?
C16J C17J N7J Pd9 -175.1(12) . . . . ?
Pd1 N11 C11 C12 -12(3) . . . . ?
N11 C11 C12 N12 24(5) . . . . ?
Pd1 N12 C12 C11 -23(4) . . . . ?
Pd2 N21 C21 C22 40(2) . . . . ?
Pd2 N22 C22 C21 44(2) . . . . ?
N21 C21 C22 N22 -56(2) . . . . ?
N31 C31 C32 N32 -53(2) . . . . ?
N41 C41 C42 N42 30(4) . . . . ?
N51 C51 C52 N52 43(4) . . . . ?
N61 C61 C62 N62 49.6(18) . . . . ?
N71 C71 C72 N72 -48(2) . . . . ?
N81 C81 C82 N82 -1(5) . . . . ?
Pd9 N91 C91 C92 -10(4) . . . . ?
N91 C91 C92 N92 20(5) . . . . ?
Pd9 N92 C92 C91 -20(4) . . . . ?
N101 C101 C102 N102 50(2) . . . . ?
N111 C111 C112 N112 -38(3) . . . . ?
N121 C121 C122 N122 -53(2) . . . . ?
Pd13 N131 C131 C132 -17(4) . . . . ?
N131 C131 C132 N132 23(6) . . . . ?
Pd13 N132 C132 C131 -16(5) . . . . ?
N141 C141 C142 N142 -45(4) . . . . ?
N151 C151 C152 N152 52(3) . . . . ?
Pd16 N161 C161 C162 40(2) . . . . ?
N161 C161 C162 N162 -54(3) . . . . ?
Pd16 N162 C162 C161 41(2) . . . . ?
N171 C171 C172 N172 51(2) . . . . ?
N181 C181 C182 N182 -52(2) . . . . ?
N191 C191 C192 N192 48(3) . . . . ?
N201 C201 C202 N202 -49(2) . . . . ?
C32 C31 N31 Pd3 36(2) . . . . ?
C31 C32 N32 Pd3 43.4(18) . . . . ?
C42 C41 N41 Pd4 -22(3) . . . . ?
C41 C42 N42 Pd4 -22(3) . . . . ?
C52 C51 N51 Pd5 -32(3) . . . . ?
C51 C52 N52 Pd5 -33(3) . . . . ?
C62 C61 N61 Pd6 -43.5(16) . . . . ?
C61 C62 N62 Pd6 -33.8(17) . . . . ?
C72 C71 N71 Pd7 37.9(19) . . . . ?
C71 C72 N72 Pd7 35(2) . . . . ?
C82 C81 N81 Pd8 -10(4) . . . . ?
C81 C82 N82 Pd8 11(4) . . . . ?
C102 C101 N101 Pd10 -43(2) . . . . ?
C101 C102 N102 Pd10 -34(2) . . . . ?
C112 C111 N111 Pd11 26(2) . . . . ?
C111 C112 N112 Pd11 32(3) . . . . ?
C122 C121 N121 Pd12 37(2) . . . . ?
C121 C122 N122 Pd12 45(2) . . . . ?
C142 C141 N141 Pd14 33(3) . . . . ?
C141 C142 N142 Pd14 35(4) . . . . ?
C152 C151 N151 Pd15 -48(2) . . . . ?
C151 C152 N152 Pd15 -34(3) . . . . ?
C172 C171 N171 Pd17 -38(2) . . . . ?
C171 C172 N172 Pd17 -40(2) . . . . ?
C182 C181 N181 Pd18 34(2) . . . . ?
C181 C182 N182 Pd18 46(2) . . . . ?
C192 C191 N191 Pd19 -43(3) . . . . ?
C191 C192 N192 Pd19 -31(3) . . . . ?
C202 C201 N201 Pd20 34(2) . . . . ?
C201 C202 N202 Pd20 43(2) . . . . ?

_refine_diff_density_max         5.379
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.302



#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water, methanol'
####################################################################### 
# 
# 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_wang68
_database_code_depnum_ccdc_archive 'CCDC 1498171'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RFACR01_wang68              
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: Due to the low quality of the crystal.
;
_vrf_PLAT029_wang68              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.706 Note
RESPONSE: The low quality and fragility of the crystal prevented 
additional data set collection to improve this value.
;
_vrf_PLAT084_wang68              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.50 Report
RESPONSE: Due to the low quality of the crystal. 
;
_vrf_PLAT201_wang68              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 136 Report
RESPONSE: Due to the poor quality of the crystal, all atoms except for 
Pd(II) ions were isotropically refined.
;
_vrf_PLAT202_wang68              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 88 Check
RESPONSE: Due to the poor quality of the crystal, all atoms except for 
Pd(II) ions were isotropically refined.
;
_vrf_PLAT602_wang68              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Due to the severe disorder of water solvents.
;
_vrf_PLAT934_wang68              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 15 Check
RESPONSE: Due to the poor quality of the crystal.
;
_vrf_PLAT973_wang68              
;
PROBLEM: Check Calcd Positive Residual Density on Pd1 5.76 eA-3
RESPONSE: Due to the poor quality of the crystal. Assignment of Pd(II)
ion is valid based on other experimental results.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(M20L8 octahedral capsule) - calix[4]arene complex'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C204 H351 N130 O191 Pd20'
_chemical_formula_weight         9809.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   48.457(8)
_cell_length_b                   27.761(4)
_cell_length_c                   37.941(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.713(5)
_cell_angle_gamma                90
_cell_volume                     48342(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.245
_cell_measurement_theta_max      23.963

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             19732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'omega scan'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77042
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         24.222
_diffrn_reflns_theta_full        24.222
_diffrn_measured_fraction_theta_max 0.706
_diffrn_measured_fraction_theta_full 0.706
_diffrn_reflns_Laue_measured_fraction_max 0.706
_diffrn_reflns_Laue_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.706
_diffrn_reflns_point_group_measured_fraction_full 0.706
_reflns_number_total             27490
_reflns_number_gt                16820
_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       'Bruker APEX-3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  ?
_refine_special_details          
;
 The thermal temperature factors of all atoms except for palladium ion 
 were isotropically refined because of the poor diffraction. 
 Solvents and nitrates were severely disordered. 
 Several restraints were applied on a basis of chemical geometry.
;
_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_number_reflns         27490
_refine_ls_number_parameters     1297
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.2464
_refine_ls_R_factor_gt           0.1800
_refine_ls_wR_factor_ref         0.4958
_refine_ls_wR_factor_gt          0.4395
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_restrained_S_all      1.808
_refine_ls_shift/su_max          0.017
_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 0.06178(4) 0.04385(6) 0.36713(5) 0.0445(5) Uani 1 1 d . . . . .
Pd2 Pd 0.18745(4) 0.40254(6) 0.25313(5) 0.0463(5) Uani 1 1 d . . . . .
Pd3 Pd 0.09656(4) 0.45604(7) 0.31813(5) 0.0510(6) Uani 1 1 d . . . . .
Pd4 Pd 0.01767(4) 0.23430(6) 0.38377(5) 0.0455(5) Uani 1 1 d . . . . .
Pd5 Pd 0.08229(4) 0.01717(7) 0.52478(5) 0.0483(6) Uani 1 1 d . . . . .
Pd6 Pd 0.04629(4) 0.21202(7) 0.54541(5) 0.0503(6) Uani 1 1 d . . . . .
Pd7 Pd 0.17119(4) 0.57627(7) 0.43757(6) 0.0550(6) Uani 1 1 d . . . . .
Pd8 Pd 0.24870(5) -0.05310(7) 0.64620(5) 0.0556(6) Uani 1 1 d . . . . .
Pd9 Pd 0.13170(5) 0.36590(7) 0.66912(6) 0.0643(7) Uani 1 1 d . . . . .
Pd10 Pd 0.16563(5) 0.00719(7) 0.28606(6) 0.0580(6) Uani 1 1 d . . . . .
C11 C 0.0319(8) -0.0407(13) 0.3285(9) 0.137(16) Uiso 1 1 d D . . . .
H11E H 0.0384 -0.0675 0.3158 0.164 Uiso 1 1 calc R U . . .
H11F H 0.0156 -0.0525 0.3364 0.164 Uiso 1 1 calc R U . . .
C12 C 0.0214(9) 0.0005(9) 0.3014(10) 0.120(13) Uiso 1 1 d D . . . .
H12A H 0.0285 -0.0048 0.2799 0.144 Uiso 1 1 calc R U . . .
H12B H -0.0001 -0.0003 0.2920 0.144 Uiso 1 1 calc R U . . .
C21 C 0.1634(6) 0.4097(13) 0.1734(9) 0.107(12) Uiso 1 1 d D . . . .
H21A H 0.1516 0.3945 0.1498 0.128 Uiso 1 1 calc R U . . .
H21B H 0.1593 0.4447 0.1719 0.128 Uiso 1 1 calc R U . . .
C22 C 0.1955(6) 0.4007(13) 0.1802(7) 0.098(11) Uiso 1 1 d D . . . .
H22A H 0.1992 0.3660 0.1777 0.117 Uiso 1 1 calc R U . . .
H22B H 0.2023 0.4188 0.1620 0.117 Uiso 1 1 calc R U . . .
C31 C 0.0388(9) 0.4938(14) 0.2882(11) 0.112(12) Uiso 1 1 d . . . . .
H31A H 0.0280 0.4652 0.2924 0.134 Uiso 1 1 calc R U . . .
H31B H 0.0258 0.5222 0.2852 0.134 Uiso 1 1 calc R U . . .
C32 C 0.0465(8) 0.4869(12) 0.2537(10) 0.095(10) Uiso 1 1 d . . . . .
H32A H 0.0532 0.5174 0.2457 0.114 Uiso 1 1 calc R U . . .
H32B H 0.0296 0.4745 0.2332 0.114 Uiso 1 1 calc R U . . .
C41 C -0.0338(11) 0.2453(17) 0.3223(14) 0.145(17) Uiso 1 1 d . . . . .
H41A H -0.0508 0.2234 0.3162 0.174 Uiso 1 1 calc R U . . .
H41B H -0.0347 0.2627 0.2992 0.174 Uiso 1 1 calc R U . . .
C42 C -0.0368(8) 0.2796(12) 0.3486(9) 0.090(10) Uiso 1 1 d . . . . .
H42A H -0.0571 0.2782 0.3492 0.108 Uiso 1 1 calc R U . . .
H42B H -0.0337 0.3122 0.3400 0.108 Uiso 1 1 calc R U . . .
C51 C 0.0610(9) -0.0750(13) 0.5404(11) 0.104(11) Uiso 1 1 d . . . . .
H51A H 0.0481 -0.1026 0.5295 0.125 Uiso 1 1 calc R U . . .
H51B H 0.0782 -0.0872 0.5604 0.125 Uiso 1 1 calc R U . . .
C52 C 0.0458(10) -0.0412(15) 0.5551(13) 0.130(15) Uiso 1 1 d . . . . .
H52A H 0.0428 -0.0544 0.5779 0.156 Uiso 1 1 calc R U . . .
H52B H 0.0264 -0.0346 0.5367 0.156 Uiso 1 1 calc R U . . .
C61 C 0.0011(13) 0.2594(16) 0.5728(13) 0.19(2) Uiso 1 1 d D . . . .
H61A H -0.0202 0.2644 0.5632 0.230 Uiso 1 1 calc R U . . .
H61B H 0.0101 0.2859 0.5901 0.230 Uiso 1 1 calc R U . . .
C62 C 0.0085(7) 0.2106(13) 0.5920(13) 0.126(14) Uiso 1 1 d D . . . .
H62A H 0.0109 0.2149 0.6187 0.151 Uiso 1 1 calc R U . . .
H62B H -0.0083 0.1888 0.5815 0.151 Uiso 1 1 calc R U . . .
C71 C 0.1687(8) 0.6810(14) 0.4521(12) 0.109(12) Uiso 1 1 d . . . . .
H71A H 0.1781 0.7055 0.4712 0.131 Uiso 1 1 calc R U . . .
H71B H 0.1617 0.6971 0.4275 0.131 Uiso 1 1 calc R U . . .
C72 C 0.1450(10) 0.6584(16) 0.4605(14) 0.138(16) Uiso 1 1 d . . . . .
H72A H 0.1281 0.6807 0.4538 0.166 Uiso 1 1 calc R U . . .
H72B H 0.1507 0.6526 0.4876 0.166 Uiso 1 1 calc R U . . .
C81 C 0.2439(10) -0.1559(15) 0.6667(12) 0.124(14) Uiso 1 1 d . . . . .
H81A H 0.2635 -0.1659 0.6829 0.149 Uiso 1 1 calc R U . . .
H81B H 0.2322 -0.1850 0.6568 0.149 Uiso 1 1 calc R U . . .
C82 C 0.2280(10) -0.1224(15) 0.6893(13) 0.131(15) Uiso 1 1 d . . . . .
H82A H 0.2066 -0.1240 0.6773 0.157 Uiso 1 1 calc R U . . .
H82B H 0.2327 -0.1343 0.7152 0.157 Uiso 1 1 calc R U . . .
C91 C 0.0741(13) 0.385(2) 0.6762(17) 0.18(2) Uiso 1 1 d . . . . .
H91A H 0.0616 0.4110 0.6814 0.210 Uiso 1 1 calc R U . . .
H91B H 0.0615 0.3613 0.6594 0.210 Uiso 1 1 calc R U . . .
C92 C 0.0911(11) 0.3642(18) 0.7086(15) 0.146(17) Uiso 1 1 d . . . . .
H92A H 0.0783 0.3437 0.7181 0.175 Uiso 1 1 calc R U . . .
H92B H 0.0986 0.3902 0.7271 0.175 Uiso 1 1 calc R U . . .
C101 C 0.1209(11) -0.0367(16) 0.2304(14) 0.139(16) Uiso 1 1 d . . . . .
H10E H 0.1029 -0.0355 0.2373 0.167 Uiso 1 1 calc R U . . .
H10F H 0.1149 -0.0433 0.2033 0.167 Uiso 1 1 calc R U . . .
C102 C 0.1372(11) -0.0758(17) 0.2486(14) 0.145(17) Uiso 1 1 d . . . . .
H10G H 0.1487 -0.0884 0.2333 0.174 Uiso 1 1 calc R U . . .
H10H H 0.1237 -0.1017 0.2507 0.174 Uiso 1 1 calc R U . . .
C1A C 0.1592(7) 0.4426(11) 0.6384(10) 0.084(9) Uiso 1 1 d . . . . .
H1AA H 0.1660 0.4534 0.6635 0.100 Uiso 1 1 calc R U . . .
C2A C 0.1666(6) 0.4681(10) 0.6103(8) 0.070(8) Uiso 1 1 d . . . . .
H2AA H 0.1783 0.4962 0.6173 0.084 Uiso 1 1 calc R U . . .
C3A C 0.1582(6) 0.4551(10) 0.5745(9) 0.073(8) Uiso 1 1 d . . . . .
H3AA H 0.1629 0.4728 0.5558 0.088 Uiso 1 1 calc R U . . .
C4A C 0.1410(5) 0.4111(9) 0.5673(7) 0.052(6) Uiso 1 1 d . . . . .
C5A C 0.1338(5) 0.3883(9) 0.5938(7) 0.053(6) Uiso 1 1 d . . . . .
H5AA H 0.1218 0.3604 0.5872 0.064 Uiso 1 1 calc R U . . .
C6A C 0.1368(5) 0.5050(9) 0.3870(7) 0.052(6) Uiso 1 1 d . . . . .
H6AA H 0.1397 0.5277 0.3697 0.063 Uiso 1 1 calc R U . . .
C7A C 0.1448(5) 0.4819(7) 0.4476(6) 0.038(5) Uiso 1 1 d . . . . .
H7AA H 0.1534 0.4889 0.4733 0.045 Uiso 1 1 calc R U . . .
C8A C 0.1284(5) 0.4411(8) 0.4373(7) 0.045(6) Uiso 1 1 d . . . . .
C9A C 0.1145(6) 0.4323(9) 0.3981(7) 0.054(7) Uiso 1 1 d . . . . .
H9AA H 0.1023 0.4049 0.3900 0.065 Uiso 1 1 calc R U . . .
C10A C 0.0398(5) 0.2329(8) 0.4656(6) 0.042(6) Uiso 1 1 d . . . . .
H10A H 0.0258 0.2079 0.4618 0.050 Uiso 1 1 calc R U . . .
C11A C 0.0746(5) 0.2772(7) 0.5058(6) 0.037(5) Uiso 1 1 d . . . . .
H11A H 0.0860 0.2862 0.5303 0.044 Uiso 1 1 calc R U . . .
C12A C 0.0788(5) 0.3010(8) 0.4762(7) 0.046(6) Uiso 1 1 d . . . . .
C13A C 0.0631(5) 0.2864(8) 0.4426(7) 0.047(6) Uiso 1 1 d . . . . .
H13A H 0.0674 0.2998 0.4219 0.056 Uiso 1 1 calc R U . . .
C14A C 0.1283(6) 0.3976(9) 0.5259(7) 0.057(7) Uiso 1 1 d . . . . .
C15A C 0.1239(6) 0.4095(9) 0.4645(7) 0.059(7) Uiso 1 1 d . . . . .
C16A C 0.1080(5) 0.3671(8) 0.4568(7) 0.052(6) Uiso 1 1 d . . . . .
H16A H 0.1018 0.3549 0.4322 0.062 Uiso 1 1 calc R U . . .
C17A C 0.1009(5) 0.3427(8) 0.4835(7) 0.048(6) Uiso 1 1 d . . . . .
C1B C 0.1970(9) 0.0933(14) 0.2768(12) 0.114(13) Uiso 1 1 d . . . . .
H1BA H 0.2067 0.0702 0.2665 0.137 Uiso 1 1 calc R U . . .
C2B C 0.2096(12) 0.1438(17) 0.2837(14) 0.149(17) Uiso 1 1 d . . . . .
H2BA H 0.2292 0.1519 0.2863 0.179 Uiso 1 1 calc R U . . .
C3B C 0.1874(8) 0.1779(14) 0.2857(11) 0.104(11) Uiso 1 1 d . . . . .
H3BA H 0.1880 0.2110 0.2796 0.125 Uiso 1 1 calc R U . . .
C4B C 0.1644(6) 0.1576(9) 0.2975(7) 0.055(7) Uiso 1 1 d . . . . .
C5B C 0.1592(5) 0.1117(8) 0.2968(6) 0.044(6) Uiso 1 1 d . . . . .
H5BA H 0.1442 0.1009 0.3060 0.053 Uiso 1 1 calc R U . . .
C6B C 0.1453(5) 0.4164(8) 0.2936(6) 0.046(6) Uiso 1 1 d . . . . .
H6BA H 0.1466 0.4488 0.2862 0.056 Uiso 1 1 calc R U . . .
C7B C 0.1604(5) 0.3390(8) 0.2945(7) 0.049(6) Uiso 1 1 d . . . . .
H7BA H 0.1724 0.3159 0.2881 0.059 Uiso 1 1 calc R U . . .
C8B C 0.1401(5) 0.3224(8) 0.3146(6) 0.044(6) Uiso 1 1 d . . . . .
C9B C 0.1226(5) 0.3615(8) 0.3206(6) 0.045(6) Uiso 1 1 d . . . . .
H9BA H 0.1079 0.3546 0.3314 0.054 Uiso 1 1 calc R U . . .
C10B C 0.0483(5) 0.1455(7) 0.3768(6) 0.038(5) Uiso 1 1 d . . . . .
H10B H 0.0333 0.1307 0.3841 0.045 Uiso 1 1 calc R U . . .
C11B C 0.0883(5) 0.1386(8) 0.3560(6) 0.046(6) Uiso 1 1 d . . . . .
H11B H 0.1003 0.1185 0.3469 0.055 Uiso 1 1 calc R U . . .
C12B C 0.0920(5) 0.1850(8) 0.3560(7) 0.047(6) Uiso 1 1 d . . . . .
C13B C 0.0710(4) 0.2149(7) 0.3647(5) 0.031(5) Uiso 1 1 d . . . . .
H13B H 0.0721 0.2490 0.3631 0.037 Uiso 1 1 calc R U . . .
C14B C 0.1492(6) 0.1964(10) 0.3129(8) 0.063(7) Uiso 1 1 d . . . . .
C15B C 0.1137(5) 0.2084(7) 0.3395(6) 0.039(5) Uiso 1 1 d . . . . .
C16B C 0.1170(5) 0.2570(8) 0.3375(7) 0.048(6) Uiso 1 1 d . . . . .
H16B H 0.1065 0.2789 0.3477 0.057 Uiso 1 1 calc R U . . .
C17B C 0.1368(5) 0.2733(8) 0.3196(7) 0.047(6) Uiso 1 1 d . . . . .
C1C C 0.1934(8) 0.3399(14) 0.6969(10) 0.100(11) Uiso 1 1 d . . . . .
H1CA H 0.1958 0.3723 0.7054 0.120 Uiso 1 1 calc R U . . .
C2C C 0.2186(11) 0.3095(17) 0.7049(13) 0.134(15) Uiso 1 1 d . . . . .
H2CA H 0.2371 0.3223 0.7188 0.161 Uiso 1 1 calc R U . . .
C3C C 0.2172(9) 0.2673(14) 0.6943(11) 0.102(11) Uiso 1 1 d . . . . .
H3CA H 0.2337 0.2466 0.7020 0.122 Uiso 1 1 calc R U . . .
C4C C 0.1903(7) 0.2511(11) 0.6705(9) 0.075(8) Uiso 1 1 d . . . . .
C5C C 0.1654(6) 0.2775(9) 0.6617(7) 0.057(7) Uiso 1 1 d . . . . .
H5CA H 0.1475 0.2656 0.6453 0.069 Uiso 1 1 calc R U . . .
C6C C 0.0743(5) 0.1200(8) 0.5385(6) 0.043(6) Uiso 1 1 d . . . . .
H6CA H 0.0551 0.1140 0.5226 0.052 Uiso 1 1 calc R U . . .
C7C C 0.1068(5) 0.1744(8) 0.5756(7) 0.048(6) Uiso 1 1 d . . . . .
H7CA H 0.1110 0.2057 0.5860 0.058 Uiso 1 1 calc R U . . .
C8C C 0.1288(5) 0.1386(8) 0.5831(7) 0.050(6) Uiso 1 1 d . . . . .
C9C C 0.1205(6) 0.0960(9) 0.5665(7) 0.054(7) Uiso 1 1 d . . . . .
H9CA H 0.1350 0.0716 0.5708 0.065 Uiso 1 1 calc R U . . .
C10C C 0.2750(5) 0.0339(8) 0.6890(7) 0.046(6) Uiso 1 1 d . . . . .
H10C H 0.2899 0.0112 0.7004 0.055 Uiso 1 1 calc R U . . .
C11C C 0.2305(7) 0.0467(10) 0.6471(8) 0.068(8) Uiso 1 1 d . . . . .
H11C H 0.2137 0.0347 0.6284 0.082 Uiso 1 1 calc R U . . .
C12C C 0.2315(5) 0.0970(8) 0.6587(6) 0.041(6) Uiso 1 1 d . . . . .
C13C C 0.2557(5) 0.1102(8) 0.6860(7) 0.048(6) Uiso 1 1 d . . . . .
H13C H 0.2571 0.1423 0.6952 0.057 Uiso 1 1 calc R U . . .
C15C C 0.2066(5) 0.1296(8) 0.6444(7) 0.051(6) Uiso 1 1 d . . . . .
C16C C 0.1810(5) 0.1171(8) 0.6176(7) 0.046(6) Uiso 1 1 d . . . . .
H16C H 0.1787 0.0864 0.6059 0.056 Uiso 1 1 calc R U . . .
C14C C 0.1878(6) 0.2036(9) 0.6499(8) 0.063(7) Uiso 1 1 d . . . . .
C17C C 0.1594(5) 0.1492(8) 0.6084(7) 0.050(6) Uiso 1 1 d . . . . .
C1D C 0.2275(9) -0.0011(13) 0.3361(12) 0.107(12) Uiso 1 1 d . . . . .
H1DA H 0.2325 -0.0097 0.3146 0.129 Uiso 1 1 calc R U . . .
C2D C 0.2483(10) 0.0067(14) 0.3698(12) 0.118(13) Uiso 1 1 d . . . . .
H2DA H 0.2678 0.0136 0.3707 0.142 Uiso 1 1 calc R U . . .
C3D C 0.2415(7) 0.0047(11) 0.4039(10) 0.084(9) Uiso 1 1 d . . . . .
H3DA H 0.2566 0.0021 0.4271 0.101 Uiso 1 1 calc R U . . .
C4D C 0.2150(6) 0.0066(9) 0.4028(8) 0.062(7) Uiso 1 1 d . . . . .
C5D C 0.1928(5) 0.0035(8) 0.3670(6) 0.043(6) Uiso 1 1 d . . . . .
H5DA H 0.1732 0.0007 0.3665 0.052 Uiso 1 1 calc R U . . .
C6D C 0.0827(5) 0.0348(7) 0.4494(6) 0.033(5) Uiso 1 1 d . . . . .
H6DA H 0.0628 0.0417 0.4461 0.039 Uiso 1 1 calc R U . . .
C7D C 0.1206(5) 0.0298(7) 0.4242(6) 0.041(6) Uiso 1 1 d . . . . .
H7DA H 0.1275 0.0314 0.4034 0.050 Uiso 1 1 calc R U . . .
C8D C 0.1408(5) 0.0209(7) 0.4613(6) 0.036(5) Uiso 1 1 d . . . . .
C9D C 0.1286(5) 0.0214(8) 0.4886(7) 0.049(6) Uiso 1 1 d . . . . .
H9DA H 0.1412 0.0192 0.5136 0.059 Uiso 1 1 calc R U . . .
C10D C 0.2839(5) -0.0511(8) 0.5972(7) 0.049(6) Uiso 1 1 d . . . . .
H10D H 0.2980 -0.0632 0.6190 0.059 Uiso 1 1 calc R U . . .
C11D C 0.2377(5) -0.0216(8) 0.5682(6) 0.045(6) Uiso 1 1 d . . . . .
H11D H 0.2193 -0.0124 0.5700 0.054 Uiso 1 1 calc R U . . .
C12D C 0.2428(6) -0.0168(9) 0.5336(7) 0.059(7) Uiso 1 1 d . . . . .
C13D C 0.2702(5) -0.0307(8) 0.5330(7) 0.052(6) Uiso 1 1 d . . . . .
H13D H 0.2747 -0.0290 0.5104 0.062 Uiso 1 1 calc R U . . .
C14D C 0.2080(6) 0.0068(9) 0.4365(7) 0.055(7) Uiso 1 1 d . . . . .
C15D C 0.2203(5) -0.0039(8) 0.5010(7) 0.049(6) Uiso 1 1 d . . . . .
C16D C 0.1910(6) 0.0063(9) 0.4980(8) 0.058(7) Uiso 1 1 d . . . . .
H16D H 0.1859 0.0075 0.5201 0.070 Uiso 1 1 calc R U . . .
C17D C 0.1700(6) 0.0144(9) 0.4654(7) 0.054(7) Uiso 1 1 d . . . . .
N11 N 0.0563(4) -0.0263(6) 0.3617(5) 0.050(5) Uiso 1 1 d D . . . .
H11G H 0.0730 -0.0399 0.3604 0.060 Uiso 1 1 calc R U . . .
H11H H 0.0529 -0.0382 0.3823 0.060 Uiso 1 1 calc R U . . .
N12 N 0.0308(5) 0.0485(7) 0.3168(6) 0.062(6) Uiso 1 1 d D . . . .
H12C H 0.0152 0.0649 0.3190 0.074 Uiso 1 1 calc R U . . .
H12D H 0.0379 0.0651 0.3009 0.074 Uiso 1 1 calc R U . . .
N21 N 0.1560(5) 0.3876(8) 0.2061(6) 0.066(6) Uiso 1 1 d D . . . .
H21C H 0.1541 0.3552 0.2031 0.079 Uiso 1 1 calc R U . . .
H21D H 0.1388 0.3998 0.2069 0.079 Uiso 1 1 calc R U . . .
N22 N 0.2107(4) 0.4172(7) 0.2182(5) 0.050(5) Uiso 1 1 d D . . . .
H22C H 0.2138 0.4496 0.2179 0.060 Uiso 1 1 calc R U . . .
H22D H 0.2284 0.4025 0.2268 0.060 Uiso 1 1 calc R U . . .
N31 N 0.0653(5) 0.5012(8) 0.3214(7) 0.073(7) Uiso 1 1 d . . . . .
H31C H 0.0609 0.4955 0.3426 0.088 Uiso 1 1 calc R U . . .
H31D H 0.0715 0.5322 0.3220 0.088 Uiso 1 1 calc R U . . .
N32 N 0.0710(5) 0.4498(8) 0.2649(7) 0.071(6) Uiso 1 1 d . . . . .
H32C H 0.0822 0.4532 0.2498 0.085 Uiso 1 1 calc R U . . .
H32D H 0.0632 0.4197 0.2613 0.085 Uiso 1 1 calc R U . . .
N41 N -0.0087(4) 0.2171(7) 0.3325(6) 0.055(5) Uiso 1 1 d . . . . .
H41C H 0.0011 0.2214 0.3158 0.066 Uiso 1 1 calc R U . . .
H41D H -0.0137 0.1855 0.3320 0.066 Uiso 1 1 calc R U . . .
N42 N -0.0165(5) 0.2726(7) 0.3872(6) 0.061(6) Uiso 1 1 d . . . . .
H42C H -0.0256 0.2566 0.4012 0.073 Uiso 1 1 calc R U . . .
H42D H -0.0104 0.3016 0.3980 0.073 Uiso 1 1 calc R U . . .
N51 N 0.0707(5) -0.0495(7) 0.5101(6) 0.057(6) Uiso 1 1 d . . . . .
H51C H 0.0558 -0.0497 0.4881 0.069 Uiso 1 1 calc R U . . .
H51D H 0.0859 -0.0657 0.5066 0.069 Uiso 1 1 calc R U . . .
N52 N 0.0635(4) 0.0053(7) 0.5643(5) 0.048(5) Uiso 1 1 d . . . . .
H52C H 0.0775 0.0027 0.5870 0.058 Uiso 1 1 calc R U . . .
H52D H 0.0517 0.0304 0.5651 0.058 Uiso 1 1 calc R U . . .
N61 N 0.0135(4) 0.2569(7) 0.5417(6) 0.056(5) Uiso 1 1 d D . . . .
H61C H 0.0195 0.2871 0.5383 0.068 Uiso 1 1 calc R U . . .
H61D H -0.0013 0.2491 0.5207 0.068 Uiso 1 1 calc R U . . .
N62 N 0.0352(5) 0.1865(8) 0.5890(7) 0.069(6) Uiso 1 1 d D . . . .
H62C H 0.0320 0.1543 0.5863 0.083 Uiso 1 1 calc R U . . .
H62D H 0.0502 0.1914 0.6104 0.083 Uiso 1 1 calc R U . . .
N71 N 0.1917(6) 0.6385(9) 0.4518(9) 0.101(9) Uiso 1 1 d . . . . .
H71C H 0.2051 0.6359 0.4748 0.121 Uiso 1 1 calc R U . . .
H71D H 0.2012 0.6461 0.4354 0.121 Uiso 1 1 calc R U . . .
N72 N 0.1355(5) 0.6100(8) 0.4398(7) 0.074(7) Uiso 1 1 d . . . . .
H72C H 0.1232 0.6155 0.4164 0.088 Uiso 1 1 calc R U . . .
H72D H 0.1260 0.5915 0.4521 0.088 Uiso 1 1 calc R U . . .
N81 N 0.2463(6) -0.1232(9) 0.6343(7) 0.086(8) Uiso 1 1 d . . . . .
H81C H 0.2305 -0.1285 0.6139 0.103 Uiso 1 1 calc R U . . .
H81D H 0.2624 -0.1319 0.6285 0.103 Uiso 1 1 calc R U . . .
N82 N 0.2376(5) -0.0737(8) 0.6896(6) 0.066(6) Uiso 1 1 d . . . . .
H82C H 0.2533 -0.0693 0.7104 0.079 Uiso 1 1 calc R U . . .
H82D H 0.2232 -0.0540 0.6914 0.079 Uiso 1 1 calc R U . . .
N91 N 0.0949(6) 0.4055(9) 0.6602(8) 0.087(8) Uiso 1 1 d . . . . .
H91C H 0.0999 0.4355 0.6698 0.104 Uiso 1 1 calc R U . . .
H91D H 0.0861 0.4088 0.6352 0.104 Uiso 1 1 calc R U . . .
N92 N 0.1179(6) 0.3326(10) 0.7079(9) 0.103(9) Uiso 1 1 d . . . . .
H92C H 0.1123 0.3017 0.7011 0.124 Uiso 1 1 calc R U . . .
H92D H 0.1320 0.3324 0.7305 0.124 Uiso 1 1 calc R U . . .
N101 N 0.1331(6) 0.0079(9) 0.2362(8) 0.089(8) Uiso 1 1 d . . . . .
H10I H 0.1194 0.0303 0.2365 0.107 Uiso 1 1 calc R U . . .
H10J H 0.1404 0.0155 0.2176 0.107 Uiso 1 1 calc R U . . .
N102 N 0.1574(5) -0.0643(8) 0.2867(7) 0.073(7) Uiso 1 1 d . . . . .
H10K H 0.1742 -0.0816 0.2916 0.088 Uiso 1 1 calc R U . . .
H10L H 0.1490 -0.0712 0.3043 0.088 Uiso 1 1 calc R U . . .
N1A N 0.1421(4) 0.4020(6) 0.6287(5) 0.046(5) Uiso 1 1 d . . . . .
N2A N 0.1491(5) 0.5125(7) 0.4220(6) 0.061(6) Uiso 1 1 d . . . . .
N3A N 0.1190(5) 0.4632(7) 0.3731(6) 0.060(6) Uiso 1 1 d . . . . .
N4A N 0.0557(4) 0.2427(6) 0.5014(5) 0.046(5) Uiso 1 1 d . . . . .
N5A N 0.0416(4) 0.2541(6) 0.4357(5) 0.044(5) Uiso 1 1 d . . . . .
N6A N 0.1111(4) 0.3552(7) 0.5199(6) 0.055(5) Uiso 1 1 d . . . . .
N7A N 0.1347(5) 0.4230(8) 0.5004(6) 0.065(6) Uiso 1 1 d . . . . .
N1B N 0.1733(5) 0.0791(7) 0.2841(6) 0.059(6) Uiso 1 1 d . . . . .
N2B N 0.1623(4) 0.3847(7) 0.2854(5) 0.046(5) Uiso 1 1 d . . . . .
N3B N 0.1262(4) 0.4071(7) 0.3114(6) 0.051(5) Uiso 1 1 d . . . . .
N4B N 0.0679(4) 0.1180(6) 0.3683(5) 0.038(4) Uiso 1 1 d . . . . .
N5B N 0.0495(4) 0.1941(6) 0.3752(5) 0.042(5) Uiso 1 1 d . . . . .
N6B N 0.1293(4) 0.1748(7) 0.3280(6) 0.054(5) Uiso 1 1 d . . . . .
N7B N 0.1528(4) 0.2424(7) 0.3080(5) 0.049(5) Uiso 1 1 d . . . . .
N1C N 0.1674(5) 0.3245(8) 0.6785(6) 0.065(6) Uiso 1 1 d . . . . .
N2C N 0.0802(4) 0.1630(7) 0.5534(6) 0.054(5) Uiso 1 1 d . . . . .
N3C N 0.0933(4) 0.0847(6) 0.5442(5) 0.045(5) Uiso 1 1 d . . . . .
N5C N 0.2520(4) 0.0188(7) 0.6620(5) 0.049(5) Uiso 1 1 d . . . . .
N4C N 0.2786(4) 0.0790(7) 0.7011(5) 0.047(5) Uiso 1 1 d . . . . .
N6C N 0.1618(5) 0.1945(7) 0.6237(6) 0.059(6) Uiso 1 1 d . . . . .
N7C N 0.2105(4) 0.1730(7) 0.6616(6) 0.055(5) Uiso 1 1 d . . . . .
N1D N 0.1978(5) 0.0041(7) 0.3348(6) 0.062(6) Uiso 1 1 d . . . . .
N2D N 0.0917(4) 0.0357(6) 0.4195(5) 0.039(4) Uiso 1 1 d . . . . .
N3D N 0.1000(4) 0.0248(6) 0.4830(5) 0.039(4) Uiso 1 1 d . . . . .
N4D N 0.2909(4) -0.0469(7) 0.5647(6) 0.052(5) Uiso 1 1 d . . . . .
N5D N 0.2580(4) -0.0387(7) 0.5985(6) 0.052(5) Uiso 1 1 d . . . . .
N6D N 0.1786(5) 0.0150(7) 0.4324(6) 0.060(6) Uiso 1 1 d . . . . .
N7D N 0.2276(5) -0.0035(7) 0.4683(6) 0.062(6) Uiso 1 1 d . . . . .
O1X O 0.3447(7) 0.2918(11) 0.5761(9) 0.058(9) Uiso 0.5 1 d . . P A 1
H1XA H 0.3463 0.2766 0.5578 0.087 Uiso 0.5 1 calc R U P A 1
O2X O 0.3226(7) 0.3666(11) 0.5256(9) 0.051(8) Uiso 0.5 1 d . . P A 1
H2XA H 0.3240 0.3505 0.5075 0.077 Uiso 0.5 1 calc R U P A 1
O3X O 0.3269(7) 0.3149(12) 0.4666(9) 0.059(9) Uiso 0.5 1 d . . P A 1
H3XA H 0.3369 0.2897 0.4686 0.088 Uiso 0.5 1 calc R U P A 1
O4X O 0.3497(7) 0.2388(11) 0.5160(10) 0.060(9) Uiso 0.5 1 d . . P A 1
H4XA H 0.3503 0.2488 0.4953 0.090 Uiso 0.5 1 calc R U P A 1
C1X C 0.3233(9) 0.2710(15) 0.5877(12) 0.037(11) Uiso 0.5 1 d . . P A 1
C2X C 0.3029(11) 0.3090(18) 0.5950(14) 0.054(13) Uiso 0.5 1 d . . P A 1
C3X C 0.2841(11) 0.2796(17) 0.6102(13) 0.050(13) Uiso 0.5 1 d . . P A 1
H3XB H 0.2688 0.2981 0.6139 0.060 Uiso 0.5 1 calc R U P A 1
C4X C 0.2830(10) 0.2355(15) 0.6198(13) 0.042(11) Uiso 0.5 1 d . . P A 1
H4XB H 0.2717 0.2238 0.6344 0.051 Uiso 0.5 1 calc R U P A 1
C5X C 0.3011(10) 0.2070(16) 0.6053(13) 0.045(12) Uiso 0.5 1 d . . P A 1
H5XA H 0.2983 0.1731 0.6043 0.054 Uiso 0.5 1 calc R U P A 1
C6X C 0.3232(10) 0.2258(16) 0.5923(13) 0.044(12) Uiso 0.5 1 d . . P A 1
C7X C 0.3015(10) 0.3552(14) 0.5911(12) 0.037(11) Uiso 0.5 1 d . . P A 1
H7XA H 0.3217 0.3674 0.5979 0.045 Uiso 0.5 1 calc R U P A 1
H7XB H 0.2929 0.3682 0.6096 0.045 Uiso 0.5 1 calc R U P A 1
C8X C 0.3408(11) 0.1903(19) 0.5784(14) 0.049(13) Uiso 0.5 1 d . . P A 1
H8XA H 0.3446 0.1617 0.5949 0.059 Uiso 0.5 1 calc R U P A 1
H8XB H 0.3599 0.2051 0.5808 0.059 Uiso 0.5 1 calc R U P A 1
C10X C 0.2848(10) 0.3765(15) 0.5540(13) 0.043(11) Uiso 0.5 1 d . . P A 1
C11X C 0.2547(12) 0.3780(19) 0.5498(16) 0.066(15) Uiso 0.5 1 d . . P A 1
H11I H 0.2471 0.3689 0.5690 0.080 Uiso 0.5 1 calc R U P A 1
C12X C 0.2349(12) 0.3959(18) 0.5106(15) 0.062(14) Uiso 0.5 1 d . . P A 1
H12E H 0.2156 0.4069 0.5073 0.075 Uiso 0.5 1 calc R U P A 1
C13X C 0.2445(9) 0.3957(13) 0.4835(12) 0.031(10) Uiso 0.5 1 d . . P A 1
H13E H 0.2320 0.4034 0.4593 0.037 Uiso 0.5 1 calc R U P A 1
C14X C 0.2711(11) 0.3852(17) 0.4883(15) 0.055(13) Uiso 0.5 1 d . . P A 1
C15X C 0.2944(11) 0.3769(17) 0.5204(14) 0.053(13) Uiso 0.5 1 d . . P A 1
C16X C 0.2791(13) 0.3833(19) 0.4470(15) 0.060(14) Uiso 0.5 1 d . . P A 1
H16E H 0.2645 0.4028 0.4282 0.071 Uiso 0.5 1 calc R U P A 1
H16F H 0.2984 0.3986 0.4511 0.071 Uiso 0.5 1 calc R U P A 1
C17X C 0.2797(10) 0.3373(16) 0.4326(13) 0.045(12) Uiso 0.5 1 d . . P A 1
C18X C 0.2995(12) 0.3073(19) 0.4417(15) 0.061(14) Uiso 0.5 1 d . . P A 1
C19X C 0.2980(12) 0.250(2) 0.4271(16) 0.066(15) Uiso 0.5 1 d . . P A 1
C20X C 0.2503(11) 0.3244(18) 0.4054(14) 0.057(14) Uiso 0.5 1 d . . P A 1
H20A H 0.2353 0.3480 0.3990 0.068 Uiso 0.5 1 calc R U P A 1
C21X C 0.2444(12) 0.2768(18) 0.3890(15) 0.059(14) Uiso 0.5 1 d . . P A 1
H21E H 0.2263 0.2693 0.3706 0.071 Uiso 0.5 1 calc R U P A 1
C22X C 0.2661(12) 0.243(2) 0.4012(15) 0.065(15) Uiso 0.5 1 d . . P A 1
H22E H 0.2609 0.2114 0.3928 0.078 Uiso 0.5 1 calc R U P A 1
C23X C 0.3151(9) 0.2160(14) 0.4414(12) 0.035(10) Uiso 0.5 1 d . . P A 1
H23A H 0.3347 0.2303 0.4467 0.042 Uiso 0.5 1 calc R U P A 1
H23B H 0.3129 0.1935 0.4204 0.042 Uiso 0.5 1 calc R U P A 1
C24X C 0.3175(10) 0.1890(15) 0.4688(12) 0.041(11) Uiso 0.5 1 d . . P A 1
C25X C 0.3296(11) 0.1979(17) 0.5102(14) 0.050(12) Uiso 0.5 1 d . . P A 1
C26X C 0.3259(13) 0.172(2) 0.5350(17) 0.071(16) Uiso 0.5 1 d . . P A 1
C27X C 0.3092(9) 0.1337(14) 0.5307(12) 0.037(11) Uiso 0.5 1 d . . P A 1
H27A H 0.3061 0.1166 0.5508 0.044 Uiso 0.5 1 calc R U P A 1
C28X C 0.2974(12) 0.1516(18) 0.4655(16) 0.060(14) Uiso 0.5 1 d . . P A 1
H28A H 0.2833 0.1470 0.4417 0.072 Uiso 0.5 1 calc R U P A 1
C29X C 0.2963(11) 0.1210(18) 0.4932(14) 0.056(13) Uiso 0.5 1 d . . P A 1
H29A H 0.2868 0.0908 0.4870 0.067 Uiso 0.5 1 calc R U P A 1
O301 O 0.2871(10) 0.2254(15) 0.4576(13) 0.094(13) Uiso 0.5 1 d . . P B 2
O302 O 0.2654(15) 0.409(2) 0.432(2) 0.15(2) Uiso 0.5 1 d . . P C 2
O303 O 0.3456(12) 0.2452(19) 0.4630(15) 0.120(17) Uiso 0.5 1 d . . P D 2
O304 O 0.2777(13) 0.318(2) 0.5600(17) 0.135(19) Uiso 0.5 1 d . . P E 2
O305 O 0.2879(15) 0.164(2) 0.3955(19) 0.15(2) Uiso 0.5 1 d . . P F 2
O306 O 0.258(3) 0.232(4) 0.503(4) 0.25(5) Uiso 0.5 1 d . . P G 2
O307 O 0.3355(10) 0.1640(18) 0.5841(13) 0.093(14) Uiso 0.5 1 d . . P H 2
N1N N 0.0543(5) 0.3480(8) 0.3503(6) 0.064(6) Uiso 1 1 d . . . . .
O2N O 0.0787(4) 0.3333(6) 0.3689(5) 0.060(5) Uiso 1 1 d . . . . .
O3N O 0.0322(4) 0.3256(7) 0.3490(5) 0.075(5) Uiso 1 1 d . . . . .
O4N O 0.0509(5) 0.3869(8) 0.3304(6) 0.092(6) Uiso 1 1 d . . . . .
N5N N 0.1925(5) 0.4419(9) 0.3759(7) 0.069(6) Uiso 1 1 d . . . . .
O6N O 0.1823(4) 0.4746(6) 0.3551(5) 0.067(5) Uiso 1 1 d . . . . .
O7N O 0.1882(7) 0.4366(12) 0.4054(10) 0.150(11) Uiso 1 1 d . . . . .
O8N O 0.2101(9) 0.4126(13) 0.3706(11) 0.173(13) Uiso 1 1 d . . . . .
N9N N 0.0969(5) 0.1552(8) 0.4654(6) 0.064(6) Uiso 1 1 d . . . . .
O10N O 0.0727(4) 0.1398(6) 0.4598(5) 0.056(4) Uiso 1 1 d . . . . .
O11N O 0.1162(9) 0.1324(14) 0.4632(11) 0.179(14) Uiso 1 1 d . . . . .
O12N O 0.1067(9) 0.1972(14) 0.4808(11) 0.180(14) Uiso 1 1 d . . . . .
N13N N 0.2080(9) 0.2738(14) 0.2441(12) 0.127(12) Uiso 1 1 d . . . . .
O14N O 0.2187(5) 0.2359(8) 0.2325(7) 0.100(7) Uiso 1 1 d . . . . .
O15N O 0.1798(9) 0.2797(13) 0.2242(12) 0.180(14) Uiso 1 1 d . . . . .
O16N O 0.2149(7) 0.2882(10) 0.2707(9) 0.126(9) Uiso 1 1 d . . . . .
N17N N 0.0989(11) 0.1267(17) 0.6474(14) 0.154(15) Uiso 1 1 d . . . . .
O18N O 0.0850(8) 0.0953(13) 0.6286(10) 0.152(11) Uiso 1 1 d . . . . .
O19N O 0.1256(9) 0.1241(12) 0.6642(11) 0.160(12) Uiso 1 1 d . . . . .
O20N O 0.0877(10) 0.1581(17) 0.6638(13) 0.208(17) Uiso 1 1 d . . . . .
N21N N 0.2368(7) -0.1319(11) 0.5134(9) 0.097(16) Uiso 0.5 1 d D U P I 1
O22N O 0.2445(8) -0.1360(13) 0.5483(9) 0.080(11) Uiso 0.5 1 d D U P I 1
O23N O 0.2116(7) -0.1177(15) 0.4958(10) 0.091(13) Uiso 0.5 1 d D U P I 1
O24N O 0.2543(11) -0.142(2) 0.4962(13) 0.19(3) Uiso 0.5 1 d D U P I 1
O201 O 0.1823(15) -0.092(2) 0.5389(19) 0.15(2) Uiso 0.5 1 d . . P J 2
N25N N 0.2073(8) 0.9668(12) 0.2210(10) 0.106(9) Uiso 1 1 d . . . . .
O26N O 0.2304(10) 0.9706(14) 0.2476(12) 0.183(14) Uiso 1 1 d . . . . .
O27N O 0.1959(8) 0.9994(12) 0.1992(10) 0.153(11) Uiso 1 1 d . . . . .
O28N O 0.1946(8) 0.9255(13) 0.2155(10) 0.160(12) Uiso 1 1 d . . . . .
N29N N 0.0121(5) 0.1067(9) 0.4552(7) 0.075(7) Uiso 1 1 d . . . . .
O30N O 0.0257(4) 0.0668(7) 0.4668(6) 0.080(6) Uiso 1 1 d . . . . .
O31N O 0.0101(5) 0.1338(7) 0.4801(6) 0.089(6) Uiso 1 1 d . . . . .
O32N O 0.0034(5) 0.1181(8) 0.4233(7) 0.094(7) Uiso 1 1 d . . . . .
N33N N 0.1643(5) 0.9769(8) 0.5886(7) 0.066(6) Uiso 1 1 d . . . . .
O34N O 0.1378(5) 0.9646(7) 0.5749(6) 0.084(6) Uiso 1 1 d . . . . .
O35N O 0.1739(4) 1.0124(6) 0.5763(5) 0.062(5) Uiso 1 1 d . . . . .
O36N O 0.1819(6) 0.9549(9) 0.6171(8) 0.118(8) Uiso 1 1 d . . . . .
N37N N 1.0025(8) 0.0814(11) 0.5505(9) 0.097(9) Uiso 1 1 d . . . . .
O38N O 1.0256(7) 0.0859(9) 0.5643(8) 0.111(8) Uiso 1 1 d . . . . .
O39N O 0.9839(8) 0.1166(12) 0.5468(10) 0.154(11) Uiso 1 1 d . . . . .
O40N O 0.9904(8) 0.0418(12) 0.5428(10) 0.151(11) Uiso 1 1 d . . . . .
N41N N 0.0865(7) 0.2903(11) 0.6072(9) 0.093(8) Uiso 1 1 d . . . . .
O42N O 0.1023(5) 0.2843(8) 0.5956(7) 0.091(6) Uiso 1 1 d . . . . .
O43N O 0.0820(10) 0.2652(15) 0.6358(13) 0.201(16) Uiso 1 1 d . . . . .
O44N O 0.0677(10) 0.3186(16) 0.6024(13) 0.204(17) Uiso 1 1 d . . . . .
N45N N 0.1594(7) 0.5660(11) 0.3131(9) 0.096(8) Uiso 1 1 d . . . . .
O46N O 0.1566(5) 0.5884(8) 0.3406(7) 0.104(7) Uiso 1 1 d . . . . .
O47N O 0.1391(7) 0.5461(11) 0.2926(9) 0.138(10) Uiso 1 1 d . . . . .
O48N O 0.1841(6) 0.5681(9) 0.3084(8) 0.113(8) Uiso 1 1 d . . . . .
N49N N 0.1904(8) 0.5602(14) 0.5422(11) 0.042(9) Uiso 0.5 1 d . . P K 1
O50N O 0.1918(6) 0.5626(9) 0.5745(7) 0.029(6) Uiso 0.5 1 d . . P K 1
O51N O 0.1922(7) 0.5264(11) 0.5243(9) 0.051(8) Uiso 0.5 1 d . . P K 1
O52N O 0.2023(15) 0.586(2) 0.533(2) 0.15(2) Uiso 0.5 1 d . . P K 1
O202 O 0.1370(11) 0.5793(18) 0.5645(14) 0.109(15) Uiso 0.5 1 d . . P L 2
N53N N 0.1062(6) 0.0227(11) 0.3190(8) 0.090(8) Uiso 1 1 d . . . . .
O54N O 0.1249(5) 0.0415(7) 0.3429(6) 0.084(6) Uiso 1 1 d . . . . .
O55N O 0.0907(8) 0.0493(12) 0.2905(10) 0.156(12) Uiso 1 1 d . . . . .
O56N O 0.1046(8) -0.0230(13) 0.3149(10) 0.160(12) Uiso 1 1 d . . . . .
N57N N 0.2255(6) 0.4575(9) 0.7151(8) 0.079(7) Uiso 1 1 d . . . . .
O58N O 0.2188(4) 0.4856(7) 0.6915(6) 0.074(5) Uiso 1 1 d . . . . .
O59N O 0.2158(7) 0.4623(11) 0.7452(10) 0.151(11) Uiso 1 1 d . . . . .
O60N O 0.2408(6) 0.4228(9) 0.7192(7) 0.107(7) Uiso 1 1 d . . . . .
N61N N 0.0408(8) 0.1414(13) 0.2667(10) 0.115(10) Uiso 1 1 d . . . . .
O62N O 0.0293(7) 0.1517(11) 0.2908(9) 0.142(10) Uiso 1 1 d . . . . .
O63N O 0.0497(8) 0.1811(12) 0.2539(10) 0.155(11) Uiso 1 1 d . . . . .
O64N O 0.0380(7) 0.1056(12) 0.2520(10) 0.146(11) Uiso 1 1 d . . . . .
N65N N 0.1004(11) 0.5180(18) 0.6995(15) 0.167(16) Uiso 1 1 d . . . . .
O66N O 0.1053(6) 0.5634(11) 0.7124(8) 0.129(9) Uiso 1 1 d . . . . .
O67N O 0.0927(7) 0.4823(12) 0.7120(9) 0.138(10) Uiso 1 1 d . . . . .
O68N O 0.1044(12) 0.5189(19) 0.6655(17) 0.25(2) Uiso 1 1 d . . . . .
N69N N 0.1187(9) -0.0812(14) 0.4270(11) 0.19(3) Uiso 0.5 1 d D U P M 1
O70N O 0.0963(10) -0.0738(18) 0.4362(13) 0.119(16) Uiso 0.5 1 d D U P M 1
O71N O 0.1191(10) -0.0699(17) 0.3953(12) 0.110(15) Uiso 0.5 1 d D U P M 1
O72N O 0.1408(11) -0.101(3) 0.4497(16) 0.22(3) Uiso 0.5 1 d D U P M 1
O203 O 0.1186(17) -0.090(3) 0.478(2) 0.17(3) Uiso 0.5 1 d . . P N 2
O204 O 0.156(2) -0.186(3) 0.464(3) 0.23(4) Uiso 0.5 1 d . . P O 2
N73N N 0.0847(10) 0.5254(16) 0.4434(13) 0.26(4) Uiso 0.5 1 d D U P P 1
O74N O 0.100(2) 0.550(3) 0.4709(17) 0.31(5) Uiso 0.5 1 d D U P P 1
O75N O 0.0744(12) 0.4857(17) 0.4488(14) 0.127(18) Uiso 0.5 1 d D U P P 1
O76N O 0.0798(12) 0.5407(18) 0.4107(14) 0.131(19) Uiso 0.5 1 d D U P P 1
O205 O 0.0422(11) 0.4023(17) 0.4205(14) 0.107(15) Uiso 0.5 1 d . . P Q 1
O206 O 0.0510(9) 0.4786(14) 0.3887(11) 0.080(11) Uiso 0.5 1 d . . P R 2
O207 O 0.0441(19) 0.406(3) 0.487(2) 0.20(3) Uiso 0.5 1 d . . P S 2
O1 O 0.2028(6) 0.6606(10) 0.3807(8) 0.124(9) Uiso 1 1 d . . . . .
O2 O 0.9812(6) 0.1112(9) 0.3231(7) 0.110(8) Uiso 1 1 d . . . . .
O3 O 0.0034(6) 0.0215(9) 0.3908(8) 0.120(8) Uiso 1 1 d . . . . .
O4 O 0.1454(7) 0.9643(10) 0.1446(9) 0.136(10) Uiso 1 1 d . . . . .
O5 O 0.0982(8) 0.9766(12) 0.6401(10) 0.156(12) Uiso 1 1 d . . . . .
O6 O 0.1603(12) 0.4889(19) 0.7401(15) 0.25(2) Uiso 1 1 d . . . . .
O7 O -0.0087(7) 0.3863(11) 0.2826(9) 0.146(11) Uiso 1 1 d . . . . .
O8 O 0.1084(9) 0.3113(14) 0.2149(12) 0.194(15) Uiso 1 1 d . . . . .
O9 O 0.2448(11) 0.6243(17) 0.6116(14) 0.23(2) Uiso 1 1 d . . . . .
O10 O 0.9062(16) 0.134(2) 0.272(2) 0.32(3) Uiso 1 1 d . . . . .
O11 O 0.1741(18) 0.320(3) 0.777(2) 0.36(4) Uiso 1 1 d . . . . .
O12 O 0.1247(11) 0.2183(17) 0.7092(14) 0.231(19) Uiso 1 1 d . . . . .
O13 O 0.0449(14) -0.175(2) 0.3439(18) 0.30(3) Uiso 1 1 d . . . . .
O14 O 0.152(2) -0.079(3) 0.672(3) 0.43(5) Uiso 1 1 d . . . . .
O15 O 0.1296(8) 0.8666(12) 0.5855(10) 0.161(12) Uiso 1 1 d . . . . .
O16 O 0.1659(9) 0.1167(13) 0.5237(11) 0.178(14) Uiso 1 1 d . . . . .
O17 O 0.2666(12) 0.2630(19) 0.2099(16) 0.26(2) Uiso 1 1 d . . . . .
O18 O -0.0193(9) 0.3717(13) 0.3890(11) 0.178(14) Uiso 1 1 d . . . . .
O19 O 0.1225(9) 0.2564(14) 0.4297(12) 0.189(15) Uiso 1 1 d . . . . .
O20 O -0.0496(11) -0.0130(17) 0.3409(14) 0.23(2) Uiso 1 1 d . . . . .
O21 O -0.058(3) 0.338(6) 0.444(4) 0.69(10) Uiso 1 1 d . . . . .
O22 O 0.8803(13) 0.216(2) 0.3014(16) 0.27(2) Uiso 1 1 d . . . . .
O23 O -0.0665(13) 0.360(2) 0.5464(17) 0.27(3) Uiso 1 1 d . . . . .
O24 O 0.2351(12) 0.7121(18) 0.6381(15) 0.25(2) Uiso 1 1 d . . . . .
O25 O -0.0767(15) 0.222(2) 0.5846(19) 0.31(3) Uiso 1 1 d . . . . .
O26 O 0.0655(14) 0.418(2) 0.5734(17) 0.28(3) Uiso 1 1 d . . . . .
O27 O 0.0853(14) -0.137(2) 0.3027(19) 0.30(3) Uiso 1 1 d . . . . .
O101 O -0.0402(18) 0.212(3) 0.481(2) 0.18(3) Uiso 0.5 1 d . . P T 1
O102 O -0.0394(9) 0.1882(14) 0.4226(11) 0.076(11) Uiso 0.5 1 d . . P U 2
O103 O 0.0915(9) 0.5879(15) 0.3104(12) 0.086(12) Uiso 0.5 1 d . . P V 1
O104 O 0.1026(11) 0.6518(18) 0.3675(14) 0.110(15) Uiso 0.5 1 d . . P W 2
O105 O 0.0404(11) 0.6213(17) 0.2652(15) 0.110(15) Uiso 0.5 1 d . . P X 2
O106 O 0.0057(11) 0.5845(17) 0.1945(14) 0.103(14) Uiso 0.5 1 d . . P Y 1
O107 O 0.0138(15) 0.506(2) 0.155(2) 0.16(2) Uiso 0.5 1 d . . P Z 2
O108 O 0.0010(13) 0.335(2) 0.6490(17) 0.131(18) Uiso 0.5 1 d . . P A 1
O109 O -0.0551(12) 0.313(2) 0.6142(16) 0.126(18) Uiso 0.5 1 d . . P B 2
O110 O 0.0548(10) -0.0055(15) 0.2304(13) 0.093(13) Uiso 0.5 1 d . . P C 1
O111 O 0.0000 -0.130(2) 0.2500 0.20(2) Uiso 1 2 d S . P D 1
O112 O 0.0473(11) -0.0941(16) 0.2448(14) 0.102(14) Uiso 0.5 1 d . . P E 2
O113 O 0.2134(10) -0.1128(16) 0.3183(13) 0.099(14) Uiso 0.5 1 d . . P F 1
O114 O 0.2660(11) 0.3687(17) 0.2358(15) 0.112(16) Uiso 0.5 1 d . . P G 2
O115 O 0.9542(15) 0.270(2) 0.215(2) 0.16(2) Uiso 0.5 1 d . . P H 1
O116 O 0.0644(11) 0.3357(18) 0.2514(14) 0.110(15) Uiso 0.5 1 d . . P I 2
O117 O 0.004(2) 0.500(3) 0.480(2) 0.22(4) Uiso 0.5 1 d . . P J -1


_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 N11 1.968(18) . ?
Pd1 N12 2.02(2) . ?
Pd1 N2D 2.061(18) . ?
Pd1 N4B 2.079(17) . ?
Pd2 N21 1.98(2) . ?
Pd2 N4C 2.037(19) 7_556 ?
Pd2 N2B 2.046(19) . ?
Pd2 N22 2.040(19) . ?
Pd3 N31 2.00(2) . ?
Pd3 N32 2.01(2) . ?
Pd3 N3A 2.03(2) . ?
Pd3 N3B 2.05(2) . ?
Pd4 N42 2.01(2) . ?
Pd4 N5A 2.016(19) . ?
Pd4 N5B 2.013(18) . ?
Pd4 N41 2.01(2) . ?
Pd5 N51 1.963(19) . ?
Pd5 N3C 2.023(18) . ?
Pd5 N52 2.016(19) . ?
Pd5 N3D 2.039(17) . ?
Pd6 N61 1.988(19) . ?
Pd6 N62 2.02(2) . ?
Pd6 N4A 2.051(19) . ?
Pd6 N2C 2.08(2) . ?
Pd7 N71 1.98(3) . ?
Pd7 N72 1.99(2) . ?
Pd7 N4D 2.04(2) 7_556 ?
Pd7 N2A 2.06(2) . ?
Pd8 N82 1.97(2) . ?
Pd8 N81 1.99(2) . ?
Pd8 N5D 2.04(2) . ?
Pd8 N5C 2.076(19) . ?
Pd9 N92 2.03(3) . ?
Pd9 N1C 2.01(2) . ?
Pd9 N1A 2.027(19) . ?
Pd9 N91 2.03(3) . ?
Pd10 N1D 2.00(2) . ?
Pd10 N102 2.03(2) . ?
Pd10 N1B 2.04(2) . ?
Pd10 N101 2.04(3) . ?
C11 C12 1.509(19) . ?
C11 N11 1.478(19) . ?
C12 N12 1.468(18) . ?
C21 C22 1.515(19) . ?
C21 N21 1.523(18) . ?
C22 N22 1.466(18) . ?
C31 C32 1.48(5) . ?
C31 N31 1.50(4) . ?
C32 N32 1.53(4) . ?
C41 N41 1.39(5) . ?
C41 C42 1.42(5) . ?
C42 N42 1.49(4) . ?
C51 C52 1.41(5) . ?
C51 N51 1.55(4) . ?
C52 N52 1.53(4) . ?
C61 N61 1.48(2) . ?
C61 C62 1.526(19) . ?
C62 N62 1.490(19) . ?
C71 C72 1.43(5) . ?
C71 N71 1.62(4) . ?
C72 N72 1.55(5) . ?
C81 N81 1.56(5) . ?
C81 C82 1.62(6) . ?
C82 N82 1.43(4) . ?
C91 C92 1.37(6) . ?
C91 N91 1.45(6) . ?
C92 N92 1.57(5) . ?
C101 C102 1.39(6) . ?
C101 N101 1.36(5) . ?
C102 N102 1.50(5) . ?
C1A N1A 1.38(3) . ?
C1A C2A 1.42(4) . ?
C2A C3A 1.33(4) . ?
C3A C4A 1.46(4) . ?
C4A C5A 1.33(3) . ?
C4A C14A 1.54(4) . ?
C5A N1A 1.31(3) . ?
C6A N2A 1.28(3) . ?
C6A N3A 1.44(3) . ?
C7A C8A 1.37(3) . ?
C7A N2A 1.36(3) . ?
C8A C15A 1.42(3) . ?
C8A C9A 1.44(3) . ?
C9A N3A 1.35(3) . ?
C10A N5A 1.30(3) . ?
C10A N4A 1.36(3) . ?
C11A N4A 1.30(3) . ?
C11A C12A 1.37(3) . ?
C12A C13A 1.32(3) . ?
C12A C17A 1.54(3) . ?
C13A N5A 1.34(3) . ?
C14A N7A 1.31(3) . ?
C14A N6A 1.42(3) . ?
C15A C16A 1.39(3) . ?
C15A N7A 1.35(3) . ?
C16A C17A 1.35(3) . ?
C17A N6A 1.36(3) . ?
C1B N1B 1.32(4) . ?
C1B C2B 1.52(6) . ?
C2B C3B 1.45(6) . ?
C3B C4B 1.45(4) . ?
C4B C5B 1.30(3) . ?
C4B C14B 1.52(4) . ?
C5B N1B 1.32(3) . ?
C6B N3B 1.33(3) . ?
C6B N2B 1.31(3) . ?
C7B N2B 1.33(3) . ?
C7B C8B 1.50(3) . ?
C8B C17B 1.39(3) . ?
C8B C9B 1.44(3) . ?
C9B N3B 1.34(3) . ?
C10B N4B 1.34(3) . ?
C10B N5B 1.35(3) . ?
C11B C12B 1.30(3) . ?
C11B N4B 1.35(3) . ?
C12B C13B 1.43(3) . ?
C12B C15B 1.53(3) . ?
C13B N5B 1.36(3) . ?
C14B N7B 1.31(3) . ?
C14B N6B 1.40(3) . ?
C15B C16B 1.37(3) . ?
C15B N6B 1.36(3) . ?
C16B C17B 1.42(3) . ?
C17B N7B 1.32(3) . ?
C1C N1C 1.30(4) . ?
C1C C2C 1.43(5) . ?
C2C C3C 1.23(5) . ?
C3C C4C 1.40(4) . ?
C4C C5C 1.36(4) . ?
C4C C14C 1.52(4) . ?
C5C N1C 1.44(3) . ?
C6C N2C 1.31(3) . ?
C6C N3C 1.31(3) . ?
C7C N2C 1.33(3) . ?
C7C C8C 1.42(3) . ?
C8C C9C 1.34(3) . ?
C8C C17C 1.52(3) . ?
C9C N3C 1.36(3) . ?
C10C N5C 1.32(3) . ?
C10C N4C 1.32(3) . ?
C11C N5C 1.28(3) . ?
C11C C12C 1.46(3) . ?
C12C C13C 1.34(3) . ?
C12C C15C 1.47(3) . ?
C13C N4C 1.38(3) . ?
C15C N7C 1.35(3) . ?
C15C C16C 1.37(3) . ?
C16C C17C 1.33(3) . ?
C14C N7C 1.35(3) . ?
C14C N6C 1.36(3) . ?
C17C N6C 1.37(3) . ?
C1D C2D 1.37(5) . ?
C1D N1D 1.43(4) . ?
C2D C3D 1.44(5) . ?
C3D C4D 1.27(4) . ?
C4D C14D 1.42(4) . ?
C4D C5D 1.44(3) . ?
C5D N1D 1.32(3) . ?
C6D N3D 1.31(3) . ?
C6D N2D 1.34(3) . ?
C7D N2D 1.37(3) . ?
C7D C8D 1.46(3) . ?
C8D C9D 1.35(3) . ?
C8D C17D 1.39(3) . ?
C9D N3D 1.34(3) . ?
C10D N5D 1.32(3) . ?
C10D N4D 1.39(3) . ?
C11D N5D 1.34(3) . ?
C11D C12D 1.42(3) . ?
C12D C13D 1.39(4) . ?
C12D C15D 1.41(3) . ?
C13D N4D 1.37(3) . ?
C14D N7D 1.30(3) . ?
C14D N6D 1.40(3) . ?
C15D N7D 1.40(3) . ?
C15D C16D 1.41(3) . ?
C16D C17D 1.34(3) . ?
C17D N6D 1.44(3) . ?
N4C Pd2 2.037(19) 7_556 ?
N4D Pd7 2.04(2) 7_556 ?
O1X C1X 1.38(5) . ?
O2X C15X 1.35(6) . ?
O3X C18X 1.38(6) . ?
O4X C25X 1.47(6) . ?
C1X C6X 1.27(6) . ?
C1X C2X 1.53(7) . ?
C2X C7X 1.29(6) . ?
C2X C3X 1.47(7) . ?
C3X C4X 1.28(6) . ?
C4X C5X 1.42(6) . ?
C5X C6X 1.41(6) . ?
C6X C8X 1.51(7) . ?
C7X C10X 1.50(6) . ?
C8X C26X 1.65(8) . ?
C10X C11X 1.42(7) . ?
C10X C15X 1.49(7) . ?
C11X C12X 1.57(8) . ?
C12X C13X 1.26(6) . ?
C13X C14X 1.27(6) . ?
C14X C15X 1.39(7) . ?
C14X C16X 1.73(7) . ?
C16X C17X 1.39(7) . ?
C17X C18X 1.23(6) . ?
C17X C20X 1.51(7) . ?
C18X C19X 1.68(8) . ?
C19X C23X 1.26(6) . ?
C19X C22X 1.55(8) . ?
C20X C21X 1.45(7) . ?
C21X C22X 1.37(7) . ?
C23X C24X 1.26(6) . ?
C24X C28X 1.40(7) . ?
C24X C25X 1.51(7) . ?
C25X C26X 1.25(7) . ?
C26X C27X 1.31(7) . ?
C27X C29X 1.40(7) . ?
C28X C29X 1.37(7) . ?
O306 O306 1.23(18) 7_556 ?
N1N O2N 1.24(3) . ?
N1N O3N 1.23(3) . ?
N1N O4N 1.30(3) . ?
N5N O7N 1.21(4) . ?
N5N O6N 1.20(3) . ?
N5N O8N 1.24(4) . ?
N9N O11N 1.15(4) . ?
N9N O10N 1.20(3) . ?
N9N O12N 1.32(4) . ?
N13N O16N 1.03(4) . ?
N13N O14N 1.31(4) . ?
N13N O15N 1.34(5) . ?
N17N O18N 1.19(5) . ?
N17N O19N 1.25(5) . ?
N17N O20N 1.29(5) . ?
N21N O23N 1.253(17) . ?
N21N O22N 1.259(17) . ?
N21N O24N 1.257(17) . ?
N25N O27N 1.23(4) . ?
N25N O26N 1.25(4) . ?
N25N O28N 1.29(4) . ?
N29N O32N 1.19(3) . ?
N29N O31N 1.24(3) . ?
N29N O30N 1.29(3) . ?
N33N O35N 1.24(3) . ?
N33N O34N 1.27(3) . ?
N33N O36N 1.29(3) . ?
N37N O38N 1.08(3) . ?
N37N O40N 1.23(4) . ?
N37N O39N 1.31(4) . ?
N41N O42N 1.01(3) . ?
N41N O44N 1.17(5) . ?
N41N O43N 1.37(5) . ?
N45N O47N 1.18(4) . ?
N45N O48N 1.27(4) . ?
N45N O46N 1.26(3) . ?
N49N O52N 1.04(7) . ?
N49N O51N 1.18(4) . ?
N49N O50N 1.21(4) . ?
O51N O52N 1.72(8) . ?
N53N O54N 1.18(3) . ?
N53N O56N 1.28(4) . ?
N53N O55N 1.33(4) . ?
N57N O58N 1.15(3) . ?
N57N O60N 1.19(3) . ?
N57N O59N 1.37(4) . ?
N61N O64N 1.13(4) . ?
N61N O62N 1.24(4) . ?
N61N O63N 1.33(4) . ?
N65N O66N 1.35(5) . ?
N65N O67N 1.21(5) . ?
N65N O68N 1.36(6) . ?
N69N O71N 1.252(18) . ?
N69N O70N 1.258(17) . ?
N69N O72N 1.259(18) . ?
N73N O74N 1.260(18) . ?
N73N O76N 1.262(18) . ?
N73N O75N 1.254(18) . ?

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
N11 Pd1 N12 86.0(8) . . ?
N11 Pd1 N2D 91.3(7) . . ?
N12 Pd1 N2D 176.1(8) . . ?
N11 Pd1 N4B 175.1(8) . . ?
N12 Pd1 N4B 90.9(7) . . ?
N2D Pd1 N4B 92.1(7) . . ?
N21 Pd2 N4C 175.2(8) . 7_556 ?
N21 Pd2 N2B 93.2(8) . . ?
N4C Pd2 N2B 91.5(7) 7_556 . ?
N21 Pd2 N22 83.1(8) . . ?
N4C Pd2 N22 92.3(7) 7_556 . ?
N2B Pd2 N22 175.9(7) . . ?
N31 Pd3 N32 83.2(10) . . ?
N31 Pd3 N3A 92.4(9) . . ?
N32 Pd3 N3A 174.8(9) . . ?
N31 Pd3 N3B 175.5(9) . . ?
N32 Pd3 N3B 92.8(9) . . ?
N3A Pd3 N3B 91.6(8) . . ?
N42 Pd4 N5A 91.2(8) . . ?
N42 Pd4 N5B 174.3(8) . . ?
N5A Pd4 N5B 94.5(7) . . ?
N42 Pd4 N41 84.7(8) . . ?
N5A Pd4 N41 175.8(8) . . ?
N5B Pd4 N41 89.6(8) . . ?
N51 Pd5 N3C 174.8(8) . . ?
N51 Pd5 N52 84.3(8) . . ?
N3C Pd5 N52 90.6(7) . . ?
N51 Pd5 N3D 91.8(8) . . ?
N3C Pd5 N3D 93.3(7) . . ?
N52 Pd5 N3D 176.0(7) . . ?
N61 Pd6 N62 82.0(8) . . ?
N61 Pd6 N4A 93.6(8) . . ?
N62 Pd6 N4A 175.4(8) . . ?
N61 Pd6 N2C 175.2(8) . . ?
N62 Pd6 N2C 93.2(8) . . ?
N4A Pd6 N2C 91.1(8) . . ?
N71 Pd7 N72 86.8(11) . . ?
N71 Pd7 N4D 89.0(10) . 7_556 ?
N72 Pd7 N4D 175.6(9) . 7_556 ?
N71 Pd7 N2A 178.6(11) . . ?
N72 Pd7 N2A 92.1(9) . . ?
N4D Pd7 N2A 92.1(8) 7_556 . ?
N82 Pd8 N81 83.9(10) . . ?
N82 Pd8 N5D 173.5(8) . . ?
N81 Pd8 N5D 90.2(9) . . ?
N82 Pd8 N5C 93.1(8) . . ?
N81 Pd8 N5C 176.5(9) . . ?
N5D Pd8 N5C 92.9(8) . . ?
N92 Pd9 N1C 94.4(10) . . ?
N92 Pd9 N1A 175.1(10) . . ?
N1C Pd9 N1A 90.4(8) . . ?
N92 Pd9 N91 83.7(11) . . ?
N1C Pd9 N91 177.9(10) . . ?
N1A Pd9 N91 91.4(9) . . ?
N1D Pd10 N102 92.5(9) . . ?
N1D Pd10 N1B 88.8(8) . . ?
N102 Pd10 N1B 178.6(10) . . ?
N1D Pd10 N101 178.1(10) . . ?
N102 Pd10 N101 85.7(10) . . ?
N1B Pd10 N101 93.0(9) . . ?
C12 C11 N11 112(3) . . ?
N12 C12 C11 115(3) . . ?
C22 C21 N21 107(2) . . ?
N22 C22 C21 106(2) . . ?
C32 C31 N31 112(3) . . ?
C31 C32 N32 104(3) . . ?
N41 C41 C42 117(4) . . ?
C41 C42 N42 115(3) . . ?
C52 C51 N51 108(3) . . ?
C51 C52 N52 109(4) . . ?
N61 C61 C62 104(3) . . ?
N62 C62 C61 116(3) . . ?
C72 C71 N71 106(3) . . ?
C71 C72 N72 113(4) . . ?
N81 C81 C82 105(3) . . ?
N82 C82 C81 110(3) . . ?
C92 C91 N91 104(5) . . ?
C91 C92 N92 119(5) . . ?
C102 C101 N101 119(4) . . ?
C101 C102 N102 114(4) . . ?
N1A C1A C2A 119(3) . . ?
C3A C2A C1A 124(3) . . ?
C2A C3A C4A 113(3) . . ?
C5A C4A C3A 122(2) . . ?
C5A C4A C14A 123(2) . . ?
C3A C4A C14A 115(2) . . ?
C4A C5A N1A 124(2) . . ?
N2A C6A N3A 122(2) . . ?
C8A C7A N2A 121(2) . . ?
C7A C8A C15A 121(2) . . ?
C7A C8A C9A 118(2) . . ?
C15A C8A C9A 121(2) . . ?
N3A C9A C8A 119(2) . . ?
N5A C10A N4A 127(2) . . ?
N4A C11A C12A 122(2) . . ?
C13A C12A C11A 117(2) . . ?
C13A C12A C17A 124(2) . . ?
C11A C12A C17A 119(2) . . ?
N5A C13A C12A 124(2) . . ?
N7A C14A N6A 127(2) . . ?
N7A C14A C4A 121(2) . . ?
N6A C14A C4A 113(2) . . ?
C16A C15A N7A 117(2) . . ?
C16A C15A C8A 125(2) . . ?
N7A C15A C8A 118(2) . . ?
C15A C16A C17A 122(2) . . ?
N6A C17A C16A 123(2) . . ?
N6A C17A C12A 112(2) . . ?
C16A C17A C12A 125(2) . . ?
N1B C1B C2B 125(4) . . ?
C3B C2B C1B 110(4) . . ?
C4B C3B C2B 115(4) . . ?
C5B C4B C3B 123(3) . . ?
C5B C4B C14B 126(2) . . ?
C3B C4B C14B 111(2) . . ?
C4B C5B N1B 124(2) . . ?
N3B C6B N2B 125(2) . . ?
N2B C7B C8B 123(2) . . ?
C17B C8B C9B 128(2) . . ?
C17B C8B C7B 120(2) . . ?
C9B C8B C7B 111.4(19) . . ?
N3B C9B C8B 123(2) . . ?
N4B C10B N5B 121(2) . . ?
C12B C11B N4B 123(2) . . ?
C11B C12B C13B 118(2) . . ?
C11B C12B C15B 122(2) . . ?
C13B C12B C15B 118.7(19) . . ?
N5B C13B C12B 119.3(18) . . ?
N7B C14B N6B 128(2) . . ?
N7B C14B C4B 122(2) . . ?
N6B C14B C4B 109(2) . . ?
C16B C15B N6B 125(2) . . ?
C16B C15B C12B 123(2) . . ?
N6B C15B C12B 111.6(18) . . ?
C15B C16B C17B 117(2) . . ?
N7B C17B C8B 119(2) . . ?
N7B C17B C16B 121(2) . . ?
C8B C17B C16B 120(2) . . ?
N1C C1C C2C 122(4) . . ?
C3C C2C C1C 122(5) . . ?
C2C C3C C4C 117(4) . . ?
C5C C4C C3C 124(3) . . ?
C5C C4C C14C 115(3) . . ?
C3C C4C C14C 121(3) . . ?
C4C C5C N1C 117(3) . . ?
N2C C6C N3C 124(2) . . ?
N2C C7C C8C 118(2) . . ?
C9C C8C C7C 116(2) . . ?
C9C C8C C17C 124(2) . . ?
C7C C8C C17C 121(2) . . ?
C8C C9C N3C 126(2) . . ?
N5C C10C N4C 124(2) . . ?
N5C C11C C12C 120(3) . . ?
C13C C12C C11C 116(2) . . ?
C13C C12C C15C 122(2) . . ?
C11C C12C C15C 122(2) . . ?
C12C C13C N4C 122(2) . . ?
N7C C15C C16C 122(2) . . ?
N7C C15C C12C 114(2) . . ?
C16C C15C C12C 124(2) . . ?
C17C C16C C15C 118(2) . . ?
N7C C14C N6C 126(2) . . ?
N7C C14C C4C 117(3) . . ?
N6C C14C C4C 116(2) . . ?
C16C C17C N6C 123(2) . . ?
C16C C17C C8C 124(2) . . ?
N6C C17C C8C 112(2) . . ?
C2D C1D N1D 117(4) . . ?
C1D C2D C3D 121(4) . . ?
C4D C3D C2D 119(4) . . ?
C3D C4D C14D 120(3) . . ?
C3D C4D C5D 118(3) . . ?
C14D C4D C5D 122(2) . . ?
N1D C5D C4D 125(2) . . ?
N3D C6D N2D 123.3(19) . . ?
N2D C7D C8D 119(2) . . ?
C9D C8D C17D 127(2) . . ?
C9D C8D C7D 115(2) . . ?
C17D C8D C7D 118(2) . . ?
N3D C9D C8D 125(2) . . ?
N5D C10D N4D 121(2) . . ?
N5D C11D C12D 122(2) . . ?
C13D C12D C11D 116(2) . . ?
C13D C12D C15D 122(2) . . ?
C11D C12D C15D 121(2) . . ?
N4D C13D C12D 121(2) . . ?
N7D C14D N6D 123(2) . . ?
N7D C14D C4D 121(2) . . ?
N6D C14D C4D 115(2) . . ?
N7D C15D C16D 117(2) . . ?
N7D C15D C12D 116(2) . . ?
C16D C15D C12D 127(2) . . ?
C17D C16D C15D 123(3) . . ?
C16D C17D C8D 125(2) . . ?
C16D C17D N6D 117(2) . . ?
C8D C17D N6D 118(2) . . ?
C11 N11 Pd1 113.6(18) . . ?
C12 N12 Pd1 111.0(19) . . ?
C21 N21 Pd2 109.6(18) . . ?
C22 N22 Pd2 111.7(17) . . ?
C31 N31 Pd3 109(2) . . ?
C32 N32 Pd3 113.3(19) . . ?
C41 N41 Pd4 111(2) . . ?
C42 N42 Pd4 107.7(18) . . ?
C51 N51 Pd5 110.3(18) . . ?
C52 N52 Pd5 109(2) . . ?
C61 N61 Pd6 119(2) . . ?
C62 N62 Pd6 112(2) . . ?
C71 N71 Pd7 111(2) . . ?
C72 N72 Pd7 108(2) . . ?
C81 N81 Pd8 114(2) . . ?
C82 N82 Pd8 116(2) . . ?
C91 N91 Pd9 115(3) . . ?
C92 N92 Pd9 103(2) . . ?
C101 N101 Pd10 108(3) . . ?
C102 N102 Pd10 106(2) . . ?
C5A N1A C1A 118(2) . . ?
C5A N1A Pd9 123.3(16) . . ?
C1A N1A Pd9 118.5(18) . . ?
C6A N2A C7A 121(2) . . ?
C6A N2A Pd7 117.5(17) . . ?
C7A N2A Pd7 121.2(17) . . ?
C9A N3A C6A 118(2) . . ?
C9A N3A Pd3 120.4(17) . . ?
C6A N3A Pd3 121.1(16) . . ?
C11A N4A C10A 115.3(19) . . ?
C11A N4A Pd6 122.3(15) . . ?
C10A N4A Pd6 121.9(15) . . ?
C10A N5A C13A 114(2) . . ?
C10A N5A Pd4 123.3(16) . . ?
C13A N5A Pd4 122.7(16) . . ?
C17A N6A C14A 112(2) . . ?
C14A N7A C15A 119(2) . . ?
C5B N1B C1B 117(3) . . ?
C5B N1B Pd10 122.6(17) . . ?
C1B N1B Pd10 119(2) . . ?
C7B N2B C6B 119(2) . . ?
C7B N2B Pd2 119.5(16) . . ?
C6B N2B Pd2 121.3(16) . . ?
C6B N3B C9B 119(2) . . ?
C6B N3B Pd3 124.0(16) . . ?
C9B N3B Pd3 116.1(16) . . ?
C10B N4B C11B 119.8(18) . . ?
C10B N4B Pd1 117.6(14) . . ?
C11B N4B Pd1 121.9(15) . . ?
C13B N5B C10B 119.0(18) . . ?
C13B N5B Pd4 120.8(14) . . ?
C10B N5B Pd4 120.0(14) . . ?
C15B N6B C14B 111.2(19) . . ?
C17B N7B C14B 118(2) . . ?
C1C N1C C5C 117(3) . . ?
C1C N1C Pd9 123(2) . . ?
C5C N1C Pd9 120.3(18) . . ?
C6C N2C C7C 121(2) . . ?
C6C N2C Pd6 118.7(17) . . ?
C7C N2C Pd6 119.9(16) . . ?
C6C N3C C9C 115(2) . . ?
C6C N3C Pd5 122.9(16) . . ?
C9C N3C Pd5 122.1(16) . . ?
C11C N5C C10C 121(2) . . ?
C11C N5C Pd8 118.6(18) . . ?
C10C N5C Pd8 119.9(16) . . ?
C10C N4C C13C 117(2) . . ?
C10C N4C Pd2 121.0(16) . 7_556 ?
C13C N4C Pd2 121.2(15) . 7_556 ?
C14C N6C C17C 114(2) . . ?
C14C N7C C15C 116(2) . . ?
C5D N1D C1D 117(3) . . ?
C5D N1D Pd10 122.5(18) . . ?
C1D N1D Pd10 121(2) . . ?
C6D N2D C7D 119.1(19) . . ?
C6D N2D Pd1 120.0(14) . . ?
C7D N2D Pd1 120.9(15) . . ?
C6D N3D C9D 118.3(19) . . ?
C6D N3D Pd5 118.8(14) . . ?
C9D N3D Pd5 122.9(16) . . ?
C13D N4D C10D 119(2) . . ?
C13D N4D Pd7 120.5(16) . 7_556 ?
C10D N4D Pd7 119.2(16) . 7_556 ?
C10D N5D C11D 120(2) . . ?
C10D N5D Pd8 117.7(17) . . ?
C11D N5D Pd8 121.5(16) . . ?
C14D N6D C17D 118(2) . . ?
C14D N7D C15D 121(2) . . ?
C6X C1X O1X 120(4) . . ?
C6X C1X C2X 129(4) . . ?
O1X C1X C2X 111(4) . . ?
C7X C2X C3X 126(5) . . ?
C7X C2X C1X 133(5) . . ?
C3X C2X C1X 102(4) . . ?
C4X C3X C2X 137(5) . . ?
C3X C4X C5X 109(4) . . ?
C6X C5X C4X 124(4) . . ?
C1X C6X C5X 117(4) . . ?
C1X C6X C8X 125(5) . . ?
C5X C6X C8X 117(4) . . ?
C2X C7X C10X 119(4) . . ?
C6X C8X C26X 116(4) . . ?
C11X C10X C15X 120(4) . . ?
C11X C10X C7X 110(4) . . ?
C15X C10X C7X 126(4) . . ?
C10X C11X C12X 114(5) . . ?
C13X C12X C11X 120(5) . . ?
C12X C13X C14X 121(5) . . ?
C13X C14X C15X 131(5) . . ?
C13X C14X C16X 113(4) . . ?
C15X C14X C16X 116(4) . . ?
O2X C15X C14X 132(5) . . ?
O2X C15X C10X 117(4) . . ?
C14X C15X C10X 111(4) . . ?
C17X C16X C14X 115(4) . . ?
C18X C17X C20X 121(5) . . ?
C18X C17X C16X 128(5) . . ?
C20X C17X C16X 111(4) . . ?
C17X C18X O3X 126(5) . . ?
C17X C18X C19X 127(5) . . ?
O3X C18X C19X 107(4) . . ?
C23X C19X C22X 124(5) . . ?
C23X C19X C18X 128(5) . . ?
C22X C19X C18X 104(4) . . ?
C21X C20X C17X 122(5) . . ?
C20X C21X C22X 117(5) . . ?
C21X C22X C19X 129(5) . . ?
C19X C23X C24X 133(5) . . ?
C23X C24X C28X 120(5) . . ?
C23X C24X C25X 132(4) . . ?
C28X C24X C25X 104(4) . . ?
C26X C25X O4X 126(5) . . ?
C26X C25X C24X 126(5) . . ?
O4X C25X C24X 108(4) . . ?
C25X C26X C27X 127(6) . . ?
C25X C26X C8X 117(5) . . ?
C27X C26X C8X 115(5) . . ?
C26X C27X C29X 113(5) . . ?
C24X C28X C29X 126(5) . . ?
C27X C29X C28X 121(5) . . ?
O2N N1N O3N 121(2) . . ?
O2N N1N O4N 122(2) . . ?
O3N N1N O4N 117(2) . . ?
O7N N5N O6N 123(3) . . ?
O7N N5N O8N 114(3) . . ?
O6N N5N O8N 123(3) . . ?
O11N N9N O10N 124(3) . . ?
O11N N9N O12N 110(3) . . ?
O10N N9N O12N 126(3) . . ?
O16N N13N O14N 127(5) . . ?
O16N N13N O15N 117(5) . . ?
O14N N13N O15N 110(4) . . ?
O18N N17N O19N 124(5) . . ?
O18N N17N O20N 123(5) . . ?
O19N N17N O20N 109(5) . . ?
O23N N21N O22N 119.9(19) . . ?
O23N N21N O24N 119.6(19) . . ?
O22N N21N O24N 120(2) . . ?
O27N N25N O26N 125(4) . . ?
O27N N25N O28N 117(4) . . ?
O26N N25N O28N 118(4) . . ?
O32N N29N O31N 122(3) . . ?
O32N N29N O30N 123(3) . . ?
O31N N29N O30N 115(3) . . ?
O35N N33N O34N 121(2) . . ?
O35N N33N O36N 118(2) . . ?
O34N N33N O36N 121(2) . . ?
O38N N37N O40N 124(4) . . ?
O38N N37N O39N 123(4) . . ?
O40N N37N O39N 113(4) . . ?
O42N N41N O44N 135(4) . . ?
O42N N41N O43N 127(4) . . ?
O44N N41N O43N 99(4) . . ?
O47N N45N O48N 124(4) . . ?
O47N N45N O46N 119(3) . . ?
O48N N45N O46N 117(3) . . ?
O52N N49N O51N 101(5) . . ?
O52N N49N O50N 116(6) . . ?
O51N N49N O50N 130(4) . . ?
N49N O51N O52N 36(3) . . ?
N49N O52N O51N 42(4) . . ?
O54N N53N O56N 123(3) . . ?
O54N N53N O55N 118(3) . . ?
O56N N53N O55N 117(3) . . ?
O58N N57N O60N 131(3) . . ?
O58N N57N O59N 120(3) . . ?
O60N N57N O59N 109(3) . . ?
O64N N61N O62N 124(4) . . ?
O64N N61N O63N 123(4) . . ?
O62N N61N O63N 111(4) . . ?
O66N N65N O67N 132(5) . . ?
O66N N65N O68N 105(5) . . ?
O67N N65N O68N 123(5) . . ?
O71N N69N O70N 121(2) . . ?
O71N N69N O72N 119(2) . . ?
O70N N69N O72N 120(2) . . ?
O74N N73N O76N 121(2) . . ?
O74N N73N O75N 119(2) . . ?
O76N N73N O75N 120(2) . . ?

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
N11 C11 C12 N12 -16(5) . . . . ?
N21 C21 C22 N22 -51(4) . . . . ?
N31 C31 C32 N32 47(4) . . . . ?
N41 C41 C42 N42 -15(6) . . . . ?
N51 C51 C52 N52 -48(4) . . . . ?
N61 C61 C62 N62 28(6) . . . . ?
N71 C71 C72 N72 -42(5) . . . . ?
N81 C81 C82 N82 -36(4) . . . . ?
N91 C91 C92 N92 -45(6) . . . . ?
N101 C101 C102 N102 34(7) . . . . ?
N1A C1A C2A C3A -1(5) . . . . ?
C1A C2A C3A C4A -1(4) . . . . ?
C2A C3A C4A C5A 3(4) . . . . ?
C2A C3A C4A C14A 174(2) . . . . ?
C3A C4A C5A N1A -3(4) . . . . ?
C14A C4A C5A N1A -173(2) . . . . ?
N2A C7A C8A C15A -180(2) . . . . ?
N2A C7A C8A C9A -3(3) . . . . ?
C7A C8A C9A N3A 2(3) . . . . ?
C15A C8A C9A N3A 179(2) . . . . ?
N4A C11A C12A C13A -2(3) . . . . ?
N4A C11A C12A C17A 178(2) . . . . ?
C11A C12A C13A N5A 7(4) . . . . ?
C17A C12A C13A N5A -172(2) . . . . ?
C5A C4A C14A N7A 176(2) . . . . ?
C3A C4A C14A N7A 4(4) . . . . ?
C5A C4A C14A N6A -7(3) . . . . ?
C3A C4A C14A N6A -178(2) . . . . ?
C7A C8A C15A C16A -179(2) . . . . ?
C9A C8A C15A C16A 4(4) . . . . ?
C7A C8A C15A N7A 5(4) . . . . ?
C9A C8A C15A N7A -172(2) . . . . ?
N7A C15A C16A C17A 6(4) . . . . ?
C8A C15A C16A C17A -170(2) . . . . ?
C15A C16A C17A N6A -6(4) . . . . ?
C15A C16A C17A C12A 168(2) . . . . ?
C13A C12A C17A N6A 171(2) . . . . ?
C11A C12A C17A N6A -8(3) . . . . ?
C13A C12A C17A C16A -4(4) . . . . ?
C11A C12A C17A C16A 177(2) . . . . ?
N1B C1B C2B C3B -21(6) . . . . ?
C1B C2B C3B C4B 27(5) . . . . ?
C2B C3B C4B C5B -18(5) . . . . ?
C2B C3B C4B C14B 158(3) . . . . ?
C3B C4B C5B N1B -3(4) . . . . ?
C14B C4B C5B N1B -178(2) . . . . ?
N2B C7B C8B C17B 173(2) . . . . ?
N2B C7B C8B C9B 3(3) . . . . ?
C17B C8B C9B N3B -173(2) . . . . ?
C7B C8B C9B N3B -5(3) . . . . ?
N4B C11B C12B C13B -9(3) . . . . ?
N4B C11B C12B C15B -176(2) . . . . ?
C11B C12B C13B N5B 5(3) . . . . ?
C15B C12B C13B N5B 172.3(19) . . . . ?
C5B C4B C14B N7B -170(2) . . . . ?
C3B C4B C14B N7B 14(4) . . . . ?
C5B C4B C14B N6B 3(4) . . . . ?
C3B C4B C14B N6B -173(3) . . . . ?
C11B C12B C15B C16B 177(2) . . . . ?
C13B C12B C15B C16B 10(3) . . . . ?
C11B C12B C15B N6B -5(3) . . . . ?
C13B C12B C15B N6B -171(2) . . . . ?
N6B C15B C16B C17B 5(3) . . . . ?
C12B C15B C16B C17B -177(2) . . . . ?
C9B C8B C17B N7B 171(2) . . . . ?
C7B C8B C17B N7B 3(3) . . . . ?
C9B C8B C17B C16B -10(4) . . . . ?
C7B C8B C17B C16B -178(2) . . . . ?
C15B C16B C17B N7B -5(3) . . . . ?
C15B C16B C17B C8B 176(2) . . . . ?
N1C C1C C2C C3C 1(7) . . . . ?
C1C C2C C3C C4C 7(7) . . . . ?
C2C C3C C4C C5C -7(6) . . . . ?
C2C C3C C4C C14C 167(4) . . . . ?
C3C C4C C5C N1C -1(4) . . . . ?
C14C C4C C5C N1C -175(2) . . . . ?
N2C C7C C8C C9C 1(3) . . . . ?
N2C C7C C8C C17C -179(2) . . . . ?
C7C C8C C9C N3C -1(4) . . . . ?
C17C C8C C9C N3C 179(2) . . . . ?
N5C C11C C12C C13C -2(4) . . . . ?
N5C C11C C12C C15C -176(2) . . . . ?
C11C C12C C13C N4C 2(3) . . . . ?
C15C C12C C13C N4C 176(2) . . . . ?
C13C C12C C15C N7C -1(3) . . . . ?
C11C C12C C15C N7C 173(2) . . . . ?
C13C C12C C15C C16C -177(2) . . . . ?
C11C C12C C15C C16C -4(4) . . . . ?
N7C C15C C16C C17C 0(4) . . . . ?
C12C C15C C16C C17C 176(2) . . . . ?
C5C C4C C14C N7C -170(2) . . . . ?
C3C C4C C14C N7C 15(4) . . . . ?
C5C C4C C14C N6C 4(4) . . . . ?
C3C C4C C14C N6C -171(3) . . . . ?
C15C C16C C17C N6C 2(4) . . . . ?
C15C C16C C17C C8C -172(2) . . . . ?
C9C C8C C17C C16C -2(4) . . . . ?
C7C C8C C17C C16C 178(2) . . . . ?
C9C C8C C17C N6C -176(2) . . . . ?
C7C C8C C17C N6C 4(3) . . . . ?
N1D C1D C2D C3D 20(5) . . . . ?
C1D C2D C3D C4D -16(6) . . . . ?
C2D C3D C4D C14D -177(3) . . . . ?
C2D C3D C4D C5D 9(5) . . . . ?
C3D C4D C5D N1D -8(4) . . . . ?
C14D C4D C5D N1D 178(2) . . . . ?
N2D C7D C8D C9D -3(3) . . . . ?
N2D C7D C8D C17D 179(2) . . . . ?
C17D C8D C9D N3D -176(2) . . . . ?
C7D C8D C9D N3D 6(3) . . . . ?
N5D C11D C12D C13D 0(3) . . . . ?
N5D C11D C12D C15D 173(2) . . . . ?
C11D C12D C13D N4D -2(3) . . . . ?
C15D C12D C13D N4D -175(2) . . . . ?
C3D C4D C14D N7D -12(4) . . . . ?
C5D C4D C14D N7D 161(2) . . . . ?
C3D C4D C14D N6D 172(3) . . . . ?
C5D C4D C14D N6D -14(4) . . . . ?
C13D C12D C15D N7D -3(3) . . . . ?
C11D C12D C15D N7D -176(2) . . . . ?
C13D C12D C15D C16D 174(2) . . . . ?
C11D C12D C15D C16D 1(4) . . . . ?
N7D C15D C16D C17D 3(4) . . . . ?
C12D C15D C16D C17D -174(2) . . . . ?
C15D C16D C17D C8D 175(2) . . . . ?
C15D C16D C17D N6D -3(4) . . . . ?
C9D C8D C17D C16D 2(4) . . . . ?
C7D C8D C17D C16D 180(2) . . . . ?
C9D C8D C17D N6D 180(2) . . . . ?
C7D C8D C17D N6D -2(3) . . . . ?
C12 C11 N11 Pd1 14(4) . . . . ?
C11 C12 N12 Pd1 11(4) . . . . ?
C22 C21 N21 Pd2 42(3) . . . . ?
C21 C22 N22 Pd2 37(3) . . . . ?
C32 C31 N31 Pd3 -41(3) . . . . ?
C31 C32 N32 Pd3 -34(3) . . . . ?
C42 C41 N41 Pd4 -1(5) . . . . ?
C41 C42 N42 Pd4 22(4) . . . . ?
C52 C51 N51 Pd5 37(4) . . . . ?
C51 C52 N52 Pd5 38(4) . . . . ?
C62 C61 N61 Pd6 -24(5) . . . . ?
C61 C62 N62 Pd6 -21(5) . . . . ?
C72 C71 N71 Pd7 28(4) . . . . ?
C71 C72 N72 Pd7 37(4) . . . . ?
C82 C81 N81 Pd8 28(4) . . . . ?
C81 C82 N82 Pd8 30(4) . . . . ?
C92 C91 N91 Pd9 35(5) . . . . ?
C91 C92 N92 Pd9 34(5) . . . . ?
C102 C101 N101 Pd10 -23(5) . . . . ?
C101 C102 N102 Pd10 -25(5) . . . . ?
C4A C5A N1A C1A 1(4) . . . . ?
C4A C5A N1A Pd9 -178.4(19) . . . . ?
C2A C1A N1A C5A 1(4) . . . . ?
C2A C1A N1A Pd9 -180(2) . . . . ?
N3A C6A N2A C7A -2(4) . . . . ?
N3A C6A N2A Pd7 -175.2(17) . . . . ?
C8A C7A N2A C6A 3(3) . . . . ?
C8A C7A N2A Pd7 175.3(17) . . . . ?
C8A C9A N3A C6A -2(3) . . . . ?
C8A C9A N3A Pd3 -173.5(17) . . . . ?
N2A C6A N3A C9A 2(3) . . . . ?
N2A C6A N3A Pd3 173.5(19) . . . . ?
C12A C11A N4A C10A -2(3) . . . . ?
C12A C11A N4A Pd6 -173.4(16) . . . . ?
N5A C10A N4A C11A 0(3) . . . . ?
N5A C10A N4A Pd6 171.7(17) . . . . ?
N4A C10A N5A C13A 5(3) . . . . ?
N4A C10A N5A Pd4 177.6(16) . . . . ?
C12A C13A N5A C10A -9(3) . . . . ?
C12A C13A N5A Pd4 178.5(18) . . . . ?
C16A C17A N6A C14A 3(3) . . . . ?
C12A C17A N6A C14A -172(2) . . . . ?
N7A C14A N6A C17A -1(4) . . . . ?
C4A C14A N6A C17A -178(2) . . . . ?
N6A C14A N7A C15A 1(4) . . . . ?
C4A C14A N7A C15A 178(2) . . . . ?
C16A C15A N7A C14A -4(4) . . . . ?
C8A C15A N7A C14A 173(2) . . . . ?
C4B C5B N1B C1B 10(4) . . . . ?
C4B C5B N1B Pd10 176.7(19) . . . . ?
C2B C1B N1B C5B 3(5) . . . . ?
C2B C1B N1B Pd10 -164(3) . . . . ?
C8B C7B N2B C6B -1(3) . . . . ?
C8B C7B N2B Pd2 -173.5(17) . . . . ?
N3B C6B N2B C7B 1(4) . . . . ?
N3B C6B N2B Pd2 173.5(18) . . . . ?
N2B C6B N3B C9B -3(4) . . . . ?
N2B C6B N3B Pd3 -172.2(17) . . . . ?
C8B C9B N3B C6B 5(3) . . . . ?
C8B C9B N3B Pd3 174.9(17) . . . . ?
N5B C10B N4B C11B -4(3) . . . . ?
N5B C10B N4B Pd1 -174.6(15) . . . . ?
C12B C11B N4B C10B 8(3) . . . . ?
C12B C11B N4B Pd1 178.9(18) . . . . ?
C12B C13B N5B C10B -1(3) . . . . ?
C12B C13B N5B Pd4 -175.2(16) . . . . ?
N4B C10B N5B C13B 0(3) . . . . ?
N4B C10B N5B Pd4 174.7(15) . . . . ?
C16B C15B N6B C14B -1(3) . . . . ?
C12B C15B N6B C14B -180(2) . . . . ?
N7B C14B N6B C15B -3(4) . . . . ?
C4B C14B N6B C15B -175(2) . . . . ?
C8B C17B N7B C14B -180(2) . . . . ?
C16B C17B N7B C14B 2(3) . . . . ?
N6B C14B N7B C17B 2(4) . . . . ?
C4B C14B N7B C17B 174(2) . . . . ?
C2C C1C N1C C5C -9(5) . . . . ?
C2C C1C N1C Pd9 177(3) . . . . ?
C4C C5C N1C C1C 8(4) . . . . ?
C4C C5C N1C Pd9 -178(2) . . . . ?
N3C C6C N2C C7C 1(4) . . . . ?
N3C C6C N2C Pd6 -174.0(17) . . . . ?
C8C C7C N2C C6C -1(3) . . . . ?
C8C C7C N2C Pd6 174.4(17) . . . . ?
N2C C6C N3C C9C -1(3) . . . . ?
N2C C6C N3C Pd5 173.6(17) . . . . ?
C8C C9C N3C C6C 1(4) . . . . ?
C8C C9C N3C Pd5 -174(2) . . . . ?
C12C C11C N5C C10C 3(4) . . . . ?
C12C C11C N5C Pd8 177.4(18) . . . . ?
N4C C10C N5C C11C -4(4) . . . . ?
N4C C10C N5C Pd8 -179.0(17) . . . . ?
N5C C10C N4C C13C 5(3) . . . . ?
N5C C10C N4C Pd2 172.8(17) . . . 7_556 ?
C12C C13C N4C C10C -4(3) . . . . ?
C12C C13C N4C Pd2 -171.9(18) . . . 7_556 ?
N7C C14C N6C C17C 0(4) . . . . ?
C4C C14C N6C C17C -174(2) . . . . ?
C16C C17C N6C C14C -2(4) . . . . ?
C8C C17C N6C C14C 173(2) . . . . ?
N6C C14C N7C C15C 2(4) . . . . ?
C4C C14C N7C C15C 175(2) . . . . ?
C16C C15C N7C C14C -2(4) . . . . ?
C12C C15C N7C C14C -178(2) . . . . ?
C4D C5D N1D C1D 12(4) . . . . ?
C4D C5D N1D Pd10 -172.8(18) . . . . ?
C2D C1D N1D C5D -17(4) . . . . ?
C2D C1D N1D Pd10 167(3) . . . . ?
N3D C6D N2D C7D -5(3) . . . . ?
N3D C6D N2D Pd1 172.8(15) . . . . ?
C8D C7D N2D C6D 2(3) . . . . ?
C8D C7D N2D Pd1 -175.9(14) . . . . ?
N2D C6D N3D C9D 9(3) . . . . ?
N2D C6D N3D Pd5 -173.1(14) . . . . ?
C8D C9D N3D C6D -9(3) . . . . ?
C8D C9D N3D Pd5 172.3(17) . . . . ?
C12D C13D N4D C10D 3(3) . . . . ?
C12D C13D N4D Pd7 171.1(18) . . . 7_556 ?
N5D C10D N4D C13D -2(3) . . . . ?
N5D C10D N4D Pd7 -170.4(17) . . . 7_556 ?
N4D C10D N5D C11D 0(3) . . . . ?
N4D C10D N5D Pd8 173.8(16) . . . . ?
C12D C11D N5D C10D 1(3) . . . . ?
C12D C11D N5D Pd8 -172.4(17) . . . . ?
N7D C14D N6D C17D 3(4) . . . . ?
C4D C14D N6D C17D 178(2) . . . . ?
C16D C17D N6D C14D 0(3) . . . . ?
C8D C17D N6D C14D -178(2) . . . . ?
N6D C14D N7D C15D -4(4) . . . . ?
C4D C14D N7D C15D -179(2) . . . . ?
C16D C15D N7D C14D 1(3) . . . . ?
C12D C15D N7D C14D 178(2) . . . . ?
C6X C1X C2X C7X 180(5) . . . . ?
O1X C1X C2X C7X 3(7) . . . . ?
C6X C1X C2X C3X 3(7) . . . . ?
O1X C1X C2X C3X -175(4) . . . . ?
C7X C2X C3X C4X -172(6) . . . . ?
C1X C2X C3X C4X 6(8) . . . . ?
C2X C3X C4X C5X -15(8) . . . . ?
C3X C4X C5X C6X 17(7) . . . . ?
O1X C1X C6X C5X 178(4) . . . . ?
C2X C1X C6X C5X 1(7) . . . . ?
O1X C1X C6X C8X -14(7) . . . . ?
C2X C1X C6X C8X 169(5) . . . . ?
C4X C5X C6X C1X -12(7) . . . . ?
C4X C5X C6X C8X 179(4) . . . . ?
C3X C2X C7X C10X -97(6) . . . . ?
C1X C2X C7X C10X 86(7) . . . . ?
C1X C6X C8X C26X -85(6) . . . . ?
C5X C6X C8X C26X 83(6) . . . . ?
C2X C7X C10X C11X 82(6) . . . . ?
C2X C7X C10X C15X -73(6) . . . . ?
C15X C10X C11X C12X -18(6) . . . . ?
C7X C10X C11X C12X -175(4) . . . . ?
C10X C11X C12X C13X 18(7) . . . . ?
C11X C12X C13X C14X -6(7) . . . . ?
C12X C13X C14X C15X -6(8) . . . . ?
C12X C13X C14X C16X 176(4) . . . . ?
C13X C14X C15X O2X -179(5) . . . . ?
C16X C14X C15X O2X -1(8) . . . . ?
C13X C14X C15X C10X 6(8) . . . . ?
C16X C14X C15X C10X -177(4) . . . . ?
C11X C10X C15X O2X -168(4) . . . . ?
C7X C10X C15X O2X -15(7) . . . . ?
C11X C10X C15X C14X 8(6) . . . . ?
C7X C10X C15X C14X 161(4) . . . . ?
C13X C14X C16X C17X -99(5) . . . . ?
C15X C14X C16X C17X 83(6) . . . . ?
C14X C16X C17X C18X -81(7) . . . . ?
C14X C16X C17X C20X 93(5) . . . . ?
C20X C17X C18X O3X -179(5) . . . . ?
C16X C17X C18X O3X -6(9) . . . . ?
C20X C17X C18X C19X 0(8) . . . . ?
C16X C17X C18X C19X 173(5) . . . . ?
C17X C18X C19X C23X -163(6) . . . . ?
O3X C18X C19X C23X 16(8) . . . . ?
C17X C18X C19X C22X -3(7) . . . . ?
O3X C18X C19X C22X 177(4) . . . . ?
C18X C17X C20X C21X -1(8) . . . . ?
C16X C17X C20X C21X -174(5) . . . . ?
C17X C20X C21X C22X 4(7) . . . . ?
C20X C21X C22X C19X -8(9) . . . . ?
C23X C19X C22X C21X 169(6) . . . . ?
C18X C19X C22X C21X 7(8) . . . . ?
C22X C19X C23X C24X -78(8) . . . . ?
C18X C19X C23X C24X 79(8) . . . . ?
C19X C23X C24X C28X 76(8) . . . . ?
C19X C23X C24X C25X -75(9) . . . . ?
C23X C24X C25X C26X 165(6) . . . . ?
C28X C24X C25X C26X 11(7) . . . . ?
C23X C24X C25X O4X -23(7) . . . . ?
C28X C24X C25X O4X -177(4) . . . . ?
O4X C25X C26X C27X -176(5) . . . . ?
C24X C25X C26X C27X -5(10) . . . . ?
O4X C25X C26X C8X 11(8) . . . . ?
C24X C25X C26X C8X -178(4) . . . . ?
C6X C8X C26X C25X 85(7) . . . . ?
C6X C8X C26X C27X -89(6) . . . . ?
C25X C26X C27X C29X 5(8) . . . . ?
C8X C26X C27X C29X 178(4) . . . . ?
C23X C24X C28X C29X -176(5) . . . . ?
C25X C24X C28X C29X -18(7) . . . . ?
C26X C27X C29X C28X -12(7) . . . . ?
C24X C28X C29X C27X 21(8) . . . . ?
O50N N49N O51N O52N -139(8) . . . . ?
O50N N49N O52N O51N 146(6) . . . . ?

_refine_diff_density_max         4.142
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.298



#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water, methanol'
####################################################################### 
# 
# 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_wang71
_database_code_depnum_ccdc_archive 'CCDC 1498172'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RFACG01_wang71              
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: Because the crystal diffracted  very weakly.
Multiple attemps of crystal preparations and data collections
did not succeed.
;
_vrf_RFACR01_wang71              
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: Because the crystal diffracted  very weakly.
Multiple attemps of crystal preparations and data collections
did not succeed.
;
_vrf_PLAT029_wang71              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.893 Note
RESPONSE: The low quality and fragility of the crystal prevented 
additional data set collection to improve this value.
;
_vrf_PLAT082_wang71              
;
PROBLEM: High R1 Value .................................. 0.21 Report
RESPONSE: Because the crystal diffracted  very weakly.
Multiple attemps of crystal preparations and data collections
did not succeed.
;
_vrf_PLAT084_wang71              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.58 Report
RESPONSE: Because the crystal diffracted  very weakly.
Multiple attemps of crystal preparations and data collections
did not succeed.
;
_vrf_PLAT201_wang71              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 300 Report
RESPONSE: Due to the severe disorder and poor diffraction.
;
_vrf_PLAT202_wang71              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 89 Check
RESPONSE: Due to the severe disorder and poor diffraction.
;
_vrf_PLAT410_wang71              
;
PROBLEM: Short Intra H...H Contact H11F .. H16F .. 1.79 Ang.
RESPONSE: This is due to the unsolved disorder of a panel ligand
on the M20L8 capsule. This alert represents that the panel ligand
are disordered in the crystal and positions of these phenyl rings
are averaged structures.
;
_vrf_PLAT430_wang71              
;
PROBLEM: Short Inter D...A Contact O12X .. O27N .. 2.49 Ang.
RESPONSE: This is due to the unsolved disorder of a silanetriol and 
a nitrate. This alert represents that the oxygen atoms on both compounds
are disordered in the crystal and positions of these atoms
are averaged structures.
;
_vrf_PLAT602_wang71              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Due to the severe disorder of water solvents.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(M20L8 octahedral capsule) - (1-naphtylsilanetriol) complex'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C196 H357 N118.50 O119.50 Pd20 Si3'
_chemical_formula_weight         8498.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   46.603(6)
_cell_length_b                   25.734(3)
_cell_length_c                   37.303(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.398(3)
_cell_angle_gamma                90
_cell_volume                     41058(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      23.277

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             17122
_exptl_transmission_factor_min   0.7291
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.943
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus rotating anode'
_diffrn_measurement_device_type  'omega scan'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            296082
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         24.374
_diffrn_reflns_theta_full        24.374
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.893
_reflns_number_total             57298
_reflns_number_gt                32554
_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  ?
_refine_special_details          
;Refined as a 2-component twin. Solvents and nitrates were severely 
 disordered. All atoms except for Pd(II) were isotropically refined.
 As for one of the M20L8 capsule, the several constraints (AFIX 66) 
 were applied to panel ligands due to the disorder. For naphtylsilane
 -triols, constraints (AFIX 116) were applied. As for one silanetriol 
 (Si1Z-O13Z), the naphtyl group could not be assigned due to the 
 severe disorder. Several restraints were applied on the basis of 
 the chemical geometry., 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)+(0.2500P)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_number_reflns         57298
_refine_ls_number_parameters     1918
_refine_ls_number_restraints     831
_refine_ls_R_factor_all          0.3022
_refine_ls_R_factor_gt           0.2071
_refine_ls_wR_factor_ref         0.5805
_refine_ls_wR_factor_gt          0.4916
_refine_ls_goodness_of_fit_ref   1.836
_refine_ls_restrained_S_all      1.829
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.004

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 0.49000(6) 0.20180(9) 0.81240(6) 0.0595(6) Uani 1 1 d . . . . .
Pd2 Pd 0.58225(6) 0.11924(8) 0.99556(7) 0.0663(7) Uani 1 1 d . . . . .
Pd3 Pd 0.53749(7) 0.11660(9) 1.12054(6) 0.0739(8) Uani 1 1 d . . . . .
Pd4 Pd 0.30050(6) 0.30876(12) 0.90522(7) 0.0756(8) Uani 1 1 d . . . . .
Pd5 Pd 0.64340(6) 0.24109(10) 1.21728(6) 0.0682(7) Uani 1 1 d . . . . .
Pd6 Pd 0.36678(6) 0.44063(11) 1.14494(6) 0.0682(7) Uani 1 1 d . . . . .
Pd7 Pd 0.72157(6) 0.50954(12) 1.01303(7) 0.0780(8) Uani 1 1 d . . . . .
Pd8 Pd 0.69274(6) 0.23420(12) 1.09621(7) 0.0796(8) Uani 1 1 d . . . . .
Pd9 Pd 0.36387(6) 0.24421(12) 1.06824(6) 0.0754(8) Uani 1 1 d . . . . .
Pd10 Pd 1.01024(10) 0.6994(2) -0.17907(11) 0.152(2) Uani 1 1 d . . . . .
Pd11 Pd 1.13103(9) 0.9363(3) 0.27629(9) 0.160(2) Uani 1 1 d . . . . .
Pd12 Pd 0.62352(7) 0.47212(15) 1.29565(7) 0.0932(10) Uani 1 1 d . . . . .
Pd13 Pd 0.78041(9) 1.0084(3) -0.20671(11) 0.175(3) Uani 1 1 d . . . . .
Pd14 Pd 0.85437(12) 0.7403(3) 0.07230(14) 0.167(2) Uani 1 1 d . . . . .
Pd15 Pd 1.13343(13) 0.7399(3) 0.20077(13) 0.184(3) Uani 1 1 d . . . . .
Pd16 Pd 0.96008(15) 0.6150(3) 0.07983(16) 0.168(2) Uani 1 1 d . . . . .
Pd17 Pd 0.91817(15) 0.6187(3) -0.08827(16) 0.181(3) Uani 1 1 d . . . . .
Pd18 Pd 0.87463(11) 0.9735(3) 0.17187(11) 0.156(2) Uani 1 1 d . . . . .
Pd19 Pd 1.20026(10) 0.8087(3) 0.10546(13) 0.177(3) Uani 1 1 d . . . . .
Pd20 Pd 0.80696(12) 0.7323(3) -0.09745(13) 0.171(3) Uani 1 1 d . . . . .
N1A N 0.5121(5) 0.2732(8) 0.8224(6) 0.049(5) Uiso 1 1 d . . . . .
N2A N 0.6449(5) 0.5180(9) 0.9047(7) 0.063(6) Uiso 1 1 d . . . . .
N3A N 0.6770(5) 0.4960(9) 0.9681(6) 0.055(6) Uiso 1 1 d . . . . .
N4A N 0.6502(4) 0.2306(8) 1.0477(6) 0.046(5) Uiso 1 1 d . . . . .
N5A N 0.6056(5) 0.1916(9) 1.0072(7) 0.060(6) Uiso 1 1 d . . . . .
C1A C 0.5038(8) 0.3102(13) 0.7905(11) 0.081(9) Uiso 1 1 d . . . . .
H1AA H 0.4873 0.3016 0.7663 0.097 Uiso 1 1 calc R U . . .
C2A C 0.5189(8) 0.3577(15) 0.7936(11) 0.088(10) Uiso 1 1 d . . . . .
H2AA H 0.5120 0.3825 0.7730 0.105 Uiso 1 1 calc R U . . .
C3A C 0.5451(7) 0.3673(11) 0.8292(8) 0.059(7) Uiso 1 1 d . . . . .
H3AA H 0.5581 0.3970 0.8332 0.071 Uiso 1 1 calc R U . . .
C4A C 0.5501(7) 0.3291(13) 0.8580(9) 0.073(8) Uiso 1 1 d . . . . .
C5A C 0.5353(5) 0.2815(9) 0.8536(7) 0.038(5) Uiso 1 1 d . . . . .
H5AA H 0.5426 0.2559 0.8736 0.046 Uiso 1 1 calc R U . . .
C6A C 0.6704(7) 0.5295(12) 0.9370(8) 0.061(7) Uiso 1 1 d . . . . .
H6AA H 0.6830 0.5590 0.9383 0.073 Uiso 1 1 calc R U . . .
C7A C 0.6610(8) 0.4563(15) 0.9669(11) 0.085(10) Uiso 1 1 d . . . . .
H7AA H 0.6673 0.4355 0.9898 0.101 Uiso 1 1 calc R U . . .
C8A C 0.6351(7) 0.4406(12) 0.9352(9) 0.065(8) Uiso 1 1 d . . . . .
C9A C 0.6277(6) 0.4718(11) 0.9046(8) 0.056(7) Uiso 1 1 d . . . . .
H9AA H 0.6101 0.4631 0.8815 0.068 Uiso 1 1 calc R U . . .
C10A C 0.6319(6) 0.1951(10) 1.0372(7) 0.046(6) Uiso 1 1 d . . . . .
H10A H 0.6376 0.1651 1.0534 0.055 Uiso 1 1 calc R U . . .
C11A C 0.5996(6) 0.2276(10) 0.9815(8) 0.052(6) Uiso 1 1 d . . . . .
H11A H 0.5817 0.2249 0.9576 0.062 Uiso 1 1 calc R U . . .
C12A C 0.6192(6) 0.2703(11) 0.9882(8) 0.054(7) Uiso 1 1 d . . . . .
C13A C 0.6441(7) 0.2699(12) 1.0204(8) 0.062(7) Uiso 1 1 d . . . . .
H13A H 0.6587 0.2975 1.0254 0.074 Uiso 1 1 calc R U . . .
N6A N 0.5930(4) 0.3863(6) 0.9001(5) 0.081(7) Uiso 1 1 d G U . . .
C14A C 0.5748(4) 0.3418(7) 0.8950(4) 0.081(9) Uiso 1 1 d G U . . .
N7A N 0.5829(4) 0.3045(6) 0.9243(5) 0.067(6) Uiso 1 1 d G U . . .
C15A C 0.6092(4) 0.3117(6) 0.9587(5) 0.090(10) Uiso 1 1 d G U . . .
C16A C 0.6274(4) 0.3561(7) 0.9638(4) 0.061(7) Uiso 1 1 d G U . . .
H16A H 0.6454 0.3609 0.9873 0.073 Uiso 1 1 calc R U . . .
C17A C 0.6193(4) 0.3934(6) 0.9345(5) 0.068(8) Uiso 1 1 d G U . . .
N1B N 0.6301(5) 0.5153(8) 1.2533(6) 0.052(5) Uiso 1 1 d . . . . .
N2B N 0.6516(5) 0.2813(10) 1.1741(7) 0.067(6) Uiso 1 1 d . . . . .
N3B N 0.6745(5) 0.2743(9) 1.1262(7) 0.062(6) Uiso 1 1 d . . . . .
N4B N 0.6934(6) 0.6105(11) 1.0818(8) 0.078(7) Uiso 1 1 d . . . . .
N5B N 0.7014(6) 0.5408(10) 1.0483(7) 0.071(7) Uiso 1 1 d . . . . .
N6B N 0.6492(6) 0.4374(10) 1.1681(7) 0.071(7) Uiso 1 1 d . . . . .
N7B N 0.6588(6) 0.5218(10) 1.1460(7) 0.068(6) Uiso 1 1 d . . . . .
C1B C 0.6295(8) 0.5648(14) 1.2572(11) 0.084(10) Uiso 1 1 d . . . . .
H1BA H 0.6242 0.5807 1.2767 0.100 Uiso 1 1 calc R U . . .
C2B C 0.6383(12) 0.597(2) 1.2277(15) 0.128(15) Uiso 1 1 d . . . . .
H2BA H 0.6413 0.6334 1.2301 0.154 Uiso 1 1 calc R U . . .
C3B C 0.6419(8) 0.5668(14) 1.1950(10) 0.082(9) Uiso 1 1 d . . . . .
H3BA H 0.6440 0.5849 1.1740 0.099 Uiso 1 1 calc R U . . .
C4B C 0.6421(6) 0.5158(10) 1.1953(7) 0.051(6) Uiso 1 1 d . . . . .
C5B C 0.6353(8) 0.4930(14) 1.2227(10) 0.078(9) Uiso 1 1 d . . . . .
H5BA H 0.6338 0.4562 1.2212 0.094 Uiso 1 1 calc R U . . .
C6B C 0.6652(6) 0.2524(11) 1.1545(7) 0.053(7) Uiso 1 1 d . . . . .
H6BA H 0.6685 0.2164 1.1601 0.063 Uiso 1 1 calc R U . . .
C7B C 0.6704(8) 0.3316(14) 1.1234(11) 0.084(10) Uiso 1 1 d . . . . .
H7BA H 0.6753 0.3489 1.1040 0.101 Uiso 1 1 calc R U . . .
C8B C 0.6612(6) 0.3589(11) 1.1441(8) 0.058(7) Uiso 1 1 d . . . . .
C9B C 0.6516(6) 0.3291(11) 1.1738(8) 0.058(7) Uiso 1 1 d . . . . .
H9BA H 0.6458 0.3478 1.1918 0.070 Uiso 1 1 calc R U . . .
C10B C 0.7042(6) 0.5924(10) 1.0537(7) 0.047(6) Uiso 1 1 d . . . . .
H10B H 0.7126 0.6146 1.0399 0.057 Uiso 1 1 calc R U . . .
C11B C 0.6913(6) 0.5162(11) 1.0679(8) 0.051(6) Uiso 1 1 d . . . . .
H11B H 0.6918 0.4797 1.0644 0.062 Uiso 1 1 calc R U . . .
C12B C 0.6794(7) 0.5294(12) 1.0937(9) 0.066(8) Uiso 1 1 d . . . . .
C13B C 0.6798(6) 0.5773(11) 1.0988(8) 0.059(7) Uiso 1 1 d . . . . .
H13B H 0.6703 0.5911 1.1151 0.071 Uiso 1 1 calc R U . . .
C14B C 0.6485(7) 0.4901(12) 1.1671(9) 0.068(8) Uiso 1 1 d . . . . .
C15B C 0.6689(6) 0.5005(10) 1.1220(7) 0.048(6) Uiso 1 1 d . . . . .
C16B C 0.6687(8) 0.4466(14) 1.1163(10) 0.080(9) Uiso 1 1 d . . . . .
H16B H 0.6744 0.4312 1.0970 0.097 Uiso 1 1 calc R U . . .
C17B C 0.6591(7) 0.4164(12) 1.1421(8) 0.062(7) Uiso 1 1 d . . . . .
N1C N 0.5785(6) 0.4773(10) 1.2610(7) 0.066(6) Uiso 1 1 d . . . . .
N2C N 0.3917(5) 0.3826(9) 1.1273(7) 0.064(6) Uiso 1 1 d . . . . .
N3C N 0.3907(5) 0.3050(8) 1.0953(6) 0.049(5) Uiso 1 1 d . . . . .
N4C N 0.5965(5) 0.2382(9) 1.1828(7) 0.064(6) Uiso 1 1 d . . . . .
N5C N 0.5530(6) 0.1847(10) 1.1433(7) 0.069(7) Uiso 1 1 d . . . . .
N6C N 0.5371(4) 0.3568(7) 1.1834(5) 0.041(5) Uiso 1 1 d . . . . .
N7C N 0.4847(7) 0.3905(11) 1.1669(8) 0.082(8) Uiso 1 1 d . . . . .
C1C C 0.5605(7) 0.5082(11) 1.2648(8) 0.058(7) Uiso 1 1 d . . . . .
H1CA H 0.5699 0.5331 1.2848 0.070 Uiso 1 1 calc R U . . .
C2C C 0.5285(8) 0.5137(14) 1.2451(10) 0.082(10) Uiso 1 1 d . . . . .
H2CA H 0.5178 0.5431 1.2492 0.099 Uiso 1 1 calc R U . . .
C3C C 0.5137(6) 0.4776(10) 1.2212(7) 0.048(6) Uiso 1 1 d . . . . .
H3CA H 0.4916 0.4772 1.2090 0.057 Uiso 1 1 calc R U . . .
C4C C 0.5335(7) 0.4346(12) 1.2127(9) 0.066(8) Uiso 1 1 d . . . . .
C5C C 0.5643(7) 0.4354(12) 1.2338(8) 0.061(7) Uiso 1 1 d . . . . .
H5CA H 0.5770 0.4081 1.2311 0.073 Uiso 1 1 calc R U . . .
C6C C 0.3771(6) 0.3425(11) 1.1050(8) 0.055(7) Uiso 1 1 d . . . . .
H6CA H 0.3549 0.3415 1.0956 0.066 Uiso 1 1 calc R U . . .
C7C C 0.4230(5) 0.3019(9) 1.1079(7) 0.042(6) Uiso 1 1 d . . . . .
H7CA H 0.4341 0.2740 1.1027 0.050 Uiso 1 1 calc R U . . .
C8C C 0.4379(5) 0.3509(9) 1.1315(7) 0.041(6) Uiso 1 1 d . . . . .
C9C C 0.4237(6) 0.3873(10) 1.1396(7) 0.051(6) Uiso 1 1 d . . . . .
H9CA H 0.4345 0.4170 1.1537 0.061 Uiso 1 1 calc R U . . .
C10C C 0.5859(7) 0.1941(13) 1.1651(9) 0.071(8) Uiso 1 1 d . . . . .
H10C H 0.6003 0.1673 1.1666 0.086 Uiso 1 1 calc R U . . .
C11C C 0.5340(6) 0.2276(10) 1.1420(7) 0.045(6) Uiso 1 1 d . . . . .
H11C H 0.5123 0.2243 1.1264 0.054 Uiso 1 1 calc R U . . .
C12C C 0.5438(5) 0.2729(9) 1.1607(6) 0.037(5) Uiso 1 1 d . . . . .
C13C C 0.5783(6) 0.2759(10) 1.1835(7) 0.046(6) Uiso 1 1 d . . . . .
H13C H 0.5870 0.3058 1.1988 0.055 Uiso 1 1 calc R U . . .
C14C C 0.5187(6) 0.3948(11) 1.1870(8) 0.054(7) Uiso 1 1 d . . . . .
C15C C 0.5215(6) 0.3145(10) 1.1595(8) 0.052(7) Uiso 1 1 d . . . . .
C16C C 0.4908(6) 0.3130(11) 1.1424(8) 0.058(7) Uiso 1 1 d . . . . .
H16C H 0.4814 0.2841 1.1262 0.070 Uiso 1 1 calc R U . . .
C17C C 0.4718(6) 0.3503(10) 1.1466(8) 0.052(7) Uiso 1 1 d . . . . .
N2D N 0.5483(5) 0.1452(9) 1.0151(7) 0.060(6) Uiso 1 1 d . . . . .
N3D N 0.5308(5) 0.1433(9) 1.0687(7) 0.060(6) Uiso 1 1 d . . . . .
N4D N 0.3426(6) 0.2891(10) 0.9521(8) 0.070(7) Uiso 1 1 d . . . . .
N5D N 0.3664(6) 0.2637(10) 1.0167(8) 0.074(7) Uiso 1 1 d . . . . .
N6D N 0.4188(6) 0.2497(10) 0.9261(7) 0.070(7) Uiso 1 1 d . . . . .
N7D N 0.4672(5) 0.2141(8) 0.9412(6) 0.055(5) Uiso 1 1 d . . . . .
N1D N 0.4555(4) 0.2257(8) 0.8271(5) 0.074(7) Uiso 1 1 d G . . . .
C1D C 0.4285(5) 0.2470(9) 0.7991(4) 0.107(13) Uiso 1 1 d G . . . .
H1DA H 0.4264 0.2500 0.7728 0.128 Uiso 1 1 calc R U . . .
C2D C 0.4046(4) 0.2639(9) 0.8096(5) 0.085(10) Uiso 1 1 d G . . . .
H2DA H 0.3861 0.2784 0.7904 0.103 Uiso 1 1 calc R U . . .
C3D C 0.4077(4) 0.2595(9) 0.8481(6) 0.078(9) Uiso 1 1 d G . . . .
H3DA H 0.3913 0.2710 0.8552 0.093 Uiso 1 1 calc R U . . .
C4D C 0.4347(5) 0.2382(9) 0.8761(4) 0.072(8) Uiso 1 1 d G . . . .
C5D C 0.4586(4) 0.2213(8) 0.8656(5) 0.069(8) Uiso 1 1 d G . . . .
H5DA H 0.4771 0.2067 0.8848 0.083 Uiso 1 1 calc R U . . .
C6D C 0.5551(7) 0.1337(11) 1.0530(8) 0.057(7) Uiso 1 1 d . . . . .
H6DA H 0.5749 0.1199 1.0693 0.068 Uiso 1 1 calc R U . . .
C7D C 0.5062(6) 0.1673(10) 1.0426(8) 0.054(7) Uiso 1 1 d . . . . .
H7DA H 0.4910 0.1773 1.0523 0.065 Uiso 1 1 calc R U . . .
C8D C 0.4986(6) 0.1803(10) 1.0045(8) 0.051(6) Uiso 1 1 d . . . . .
C9D C 0.5237(5) 0.1666(9) 0.9926(7) 0.040(6) Uiso 1 1 d . . . . .
H9DA H 0.5213 0.1741 0.9667 0.048 Uiso 1 1 calc R U . . .
C10D C 0.3430(6) 0.2819(11) 0.9861(8) 0.056(7) Uiso 1 1 d . . . . .
H10D H 0.3245 0.2905 0.9896 0.067 Uiso 1 1 calc R U . . .
C11D C 0.3924(6) 0.2524(11) 1.0112(8) 0.054(7) Uiso 1 1 d . . . . .
H11D H 0.4106 0.2411 1.0325 0.065 Uiso 1 1 calc R U . . .
C12D C 0.3925(6) 0.2573(11) 0.9727(8) 0.057(7) Uiso 1 1 d . . . . .
C13D C 0.3663(6) 0.2769(10) 0.9434(8) 0.053(6) Uiso 1 1 d . . . . .
H13D H 0.3654 0.2815 0.9177 0.063 Uiso 1 1 calc R U . . .
C14D C 0.4415(6) 0.2336(11) 0.9181(8) 0.053(7) Uiso 1 1 d . . . . .
C15D C 0.4171(5) 0.2435(10) 0.9609(7) 0.049(6) Uiso 1 1 d D . . . .
C16D C 0.4483(4) 0.2264(10) 0.9953(8) 0.051(6) Uiso 1 1 d D . . . .
H16D H 0.4518 0.2290 1.0222 0.061 Uiso 1 1 calc R U . . .
C17D C 0.4728(6) 0.2047(11) 0.9805(8) 0.056(7) Uiso 1 1 d D . . . .
N1E N 0.9205(7) 0.9726(17) 0.1857(12) 0.167(16) Uiso 1 1 d G U . . .
C1E C 0.9386(11) 1.0160(14) 0.2024(13) 0.18(2) Uiso 1 1 d G U . . .
H1EA H 0.9297 1.0442 0.2111 0.214 Uiso 1 1 calc R U . . .
C2E C 0.9695(10) 1.0184(14) 0.2065(13) 0.22(2) Uiso 1 1 d G U . . .
H2EA H 0.9818 1.0481 0.2180 0.264 Uiso 1 1 calc R U . . .
C3E C 0.9824(7) 0.9772(16) 0.1939(12) 0.138(15) Uiso 1 1 d G U . . .
H3EA H 1.0036 0.9788 0.1967 0.165 Uiso 1 1 calc R U . . .
C4E C 0.9644(8) 0.9337(13) 0.1771(11) 0.126(14) Uiso 1 1 d G U . . .
C5E C 0.9335(8) 0.9314(13) 0.1730(10) 0.129(14) Uiso 1 1 d G U . . .
H5EA H 0.9211 0.9017 0.1616 0.155 Uiso 1 1 calc R U . . .
N2E N 1.1075(10) 0.8870(15) 0.2332(12) 0.115(11) Uiso 1 1 d . . . . .
C6E C 1.1237(10) 0.8352(18) 0.2297(13) 0.104(12) Uiso 1 1 d . . . . .
H6EA H 1.1441 0.8279 0.2484 0.125 Uiso 1 1 calc R U . . .
N3E N 1.1116(10) 0.8057(16) 0.2049(13) 0.126(12) Uiso 1 1 d . . . . .
C7E C 1.0828(14) 0.809(2) 0.1889(18) 0.141(18) Uiso 1 1 d . . . . .
H7EA H 1.0729 0.7804 0.1721 0.169 Uiso 1 1 calc R U . . .
C8E C 1.0596(11) 0.852(2) 0.1919(15) 0.131(16) Uiso 1 1 d D . . . .
C9E C 1.0813(18) 0.880(3) 0.215(2) 0.17(2) Uiso 1 1 d . . . . .
H9EA H 1.0712 0.9096 0.2206 0.209 Uiso 1 1 calc R U . . .
N4E N 0.9011(5) 0.7327(14) 0.0854(10) 0.141(13) Uiso 1 1 d G U . . .
C10E C 0.9152(7) 0.6891(11) 0.0773(10) 0.154(17) Uiso 1 1 d G U . . .
H10F H 0.9028 0.6601 0.0644 0.184 Uiso 1 1 calc R U . . .
N5E N 0.9473(7) 0.6880(11) 0.0882(9) 0.123(11) Uiso 1 1 d G U . . .
C11E C 0.9655(5) 0.7304(13) 0.1071(10) 0.138(15) Uiso 1 1 d G U . . .
H11F H 0.9875 0.7297 0.1145 0.165 Uiso 1 1 calc R U . . .
C12E C 0.9515(8) 0.7740(11) 0.1151(10) 0.133(14) Uiso 1 1 d G U . . .
C13E C 0.9193(8) 0.7752(11) 0.1043(10) 0.140(15) Uiso 1 1 d G U . . .
H13F H 0.9097 0.8050 0.1098 0.168 Uiso 1 1 calc R U . . .
N6E N 1.0100(9) 0.8897(15) 0.1807(11) 0.114(11) Uiso 1 1 d . . . . .
C14E C 0.9784(9) 0.8884(15) 0.1658(11) 0.088(10) Uiso 1 1 d . . . . .
N7E N 0.9630(12) 0.849(2) 0.1421(15) 0.157(17) Uiso 1 1 d . . . . .
C15E C 0.9716(12) 0.810(3) 0.1377(18) 0.142(18) Uiso 1 1 d D . . . .
C16E C 1.0052(9) 0.8097(19) 0.1465(14) 0.120(15) Uiso 1 1 d D . . . .
H16F H 1.0137 0.7825 0.1364 0.144 Uiso 1 1 calc R U . . .
C17E C 1.0262(11) 0.851(2) 0.1707(17) 0.145(18) Uiso 1 1 d D . . . .
N1F N 1.0448(8) 0.7346(15) -0.1314(8) 0.146(14) Uiso 1 1 d G U . . .
C1F C 1.0741(11) 0.7503(19) -0.1289(12) 0.19(2) Uiso 1 1 d G U . . .
H1FA H 1.0777 0.7556 -0.1520 0.233 Uiso 1 1 calc R U . . .
C2F C 1.0982(8) 0.758(2) -0.0925(16) 0.21(2) Uiso 1 1 d G U . . .
H2FA H 1.1182 0.7691 -0.0908 0.255 Uiso 1 1 calc R U . . .
C3F C 1.0930(9) 0.751(2) -0.0587(11) 0.20(2) Uiso 1 1 d G U . . .
H3FA H 1.1095 0.7561 -0.0339 0.244 Uiso 1 1 calc R U . . .
C4F C 1.0638(11) 0.7349(17) -0.0612(9) 0.151(17) Uiso 1 1 d G U . . .
C5F C 1.0397(7) 0.7269(14) -0.0975(11) 0.124(14) Uiso 1 1 d G U . . .
H5FA H 1.0197 0.7161 -0.0993 0.148 Uiso 1 1 calc R U . . .
N2F N 0.9484(9) 0.6501(16) -0.0368(12) 0.120(12) Uiso 1 1 d . . . . .
C6F C 0.9473(15) 0.623(2) -0.0037(18) 0.147(19) Uiso 1 1 d . . . . .
H6FA H 0.9329 0.5958 -0.0054 0.177 Uiso 1 1 calc R U . . .
N3F N 0.9688(11) 0.6404(18) 0.0294(14) 0.138(14) Uiso 1 1 d . . . . .
C7F C 0.9939(12) 0.668(2) 0.0382(16) 0.125(15) Uiso 1 1 d . . . . .
H7FA H 1.0075 0.6763 0.0642 0.150 Uiso 1 1 calc R U . . .
C8F C 0.9986(15) 0.683(2) 0.0033(19) 0.15(2) Uiso 1 1 d . . . . .
C9F C 0.9757(12) 0.676(2) -0.0325(16) 0.122(15) Uiso 1 1 d . . . . .
H9FA H 0.9783 0.6886 -0.0549 0.147 Uiso 1 1 calc R U . . .
N4F N 1.1592(6) 0.7872(11) 0.1086(9) 0.103(9) Uiso 1 1 d G U . . .
C10F C 1.1582(6) 0.7808(12) 0.1451(7) 0.138(15) Uiso 1 1 d G U . . .
H10E H 1.1754 0.7913 0.1679 0.165 Uiso 1 1 calc R U . . .
N5F N 1.1319(7) 0.7591(12) 0.1480(7) 0.108(10) Uiso 1 1 d G U . . .
C11F C 1.1067(6) 0.7437(14) 0.1146(10) 0.144(16) Uiso 1 1 d G U . . .
H11E H 1.0887 0.7289 0.1166 0.173 Uiso 1 1 calc R U . . .
C12F C 1.1077(7) 0.7501(16) 0.0781(8) 0.169(19) Uiso 1 1 d G U . . .
C13F C 1.1340(8) 0.7718(14) 0.0751(6) 0.149(17) Uiso 1 1 d G U . . .
H13E H 1.1347 0.7762 0.0502 0.179 Uiso 1 1 calc R U . . .
N6F N 1.0346(7) 0.7092(13) -0.0261(8) 0.143(13) Uiso 1 1 d G U . . .
C14F C 1.0618(9) 0.7336(14) -0.0241(8) 0.150(17) Uiso 1 1 d G U . . .
N7F N 1.0839(6) 0.7496(13) 0.0119(10) 0.144(13) Uiso 1 1 d G U . . .
C15F C 1.0789(7) 0.7413(13) 0.0457(8) 0.117(13) Uiso 1 1 d G U . . .
C16F C 1.0516(8) 0.7169(13) 0.0436(8) 0.118(13) Uiso 1 1 d G U . . .
H16E H 1.0482 0.7112 0.0667 0.142 Uiso 1 1 calc R U . . .
C17F C 1.0295(6) 0.7009(12) 0.0077(10) 0.134(15) Uiso 1 1 d G U . . .
N1G N 0.9916(6) 0.7702(10) -0.1923(8) 0.099(9) Uiso 1 1 d G U . . .
C1G C 0.9987(7) 0.8047(13) -0.2162(10) 0.149(16) Uiso 1 1 d G U . . .
H1GA H 1.0150 0.7968 -0.2246 0.179 Uiso 1 1 calc R U . . .
C2G C 0.9820(9) 0.8507(12) -0.2280(10) 0.158(17) Uiso 1 1 d G U . . .
H2GA H 0.9868 0.8742 -0.2444 0.190 Uiso 1 1 calc R U . . .
C3G C 0.9581(9) 0.8623(11) -0.2158(11) 0.143(16) Uiso 1 1 d G U . . .
H3GA H 0.9467 0.8937 -0.2239 0.172 Uiso 1 1 calc R U . . .
C4G C 0.9510(7) 0.8278(14) -0.1918(11) 0.157(17) Uiso 1 1 d G U . . .
C5G C 0.9678(7) 0.7818(12) -0.1801(9) 0.131(14) Uiso 1 1 d G U . . .
H5GA H 0.9629 0.7582 -0.1637 0.157 Uiso 1 1 calc R U . . .
N2G N 0.8580(6) 1.0189(10) -0.2377(8) 0.107(10) Uiso 1 1 d G U . . .
C6G C 0.8310(6) 1.0283(9) -0.2314(9) 0.139(15) Uiso 1 1 d G U . . .
H6GA H 0.8184 1.0578 -0.2429 0.167 Uiso 1 1 calc R U . . .
N3G N 0.8225(5) 0.9946(11) -0.2082(9) 0.119(11) Uiso 1 1 d G U . . .
C7G C 0.8409(7) 0.9516(10) -0.1914(8) 0.105(11) Uiso 1 1 d G U . . .
H7GA H 0.8350 0.9285 -0.1755 0.126 Uiso 1 1 calc R U . . .
C8G C 0.8679(7) 0.9422(10) -0.1977(9) 0.125(14) Uiso 1 1 d G U . . .
C9G C 0.8764(5) 0.9758(11) -0.2209(9) 0.113(12) Uiso 1 1 d G U . . .
H9GA H 0.8949 0.9694 -0.2253 0.136 Uiso 1 1 calc R U . . .
N4G N 0.8946(8) 0.6864(11) -0.0989(10) 0.171(17) Uiso 1 1 d G U . . .
C10G C 0.8682(8) 0.6923(12) -0.0906(8) 0.166(19) Uiso 1 1 d G U . . .
H10G H 0.8626 0.6658 -0.0768 0.200 Uiso 1 1 calc R U . . .
N5G N 0.8500(7) 0.7369(14) -0.1024(10) 0.182(17) Uiso 1 1 d G U . . .
C11G C 0.8582(8) 0.7756(11) -0.1225(9) 0.18(2) Uiso 1 1 d DG U . . .
H11G H 0.8458 0.8061 -0.1306 0.214 Uiso 1 1 calc R U . . .
C12G C 0.8846(8) 0.7697(10) -0.1308(6) 0.165(18) Uiso 1 1 d DG U . . .
C13G C 0.9028(7) 0.7251(13) -0.1190(9) 0.161(18) Uiso 1 1 d DG U . . .
H13G H 0.9208 0.7211 -0.1247 0.193 Uiso 1 1 calc R U . . .
N6G N 0.9111(7) 0.8850(11) -0.1923(8) 0.132(12) Uiso 1 1 d G U . . .
C14G C 0.9274(6) 0.8387(12) -0.1796(9) 0.132(14) Uiso 1 1 d G U . . .
N7G N 0.9173(7) 0.8027(10) -0.1594(9) 0.165(16) Uiso 1 1 d DG U . . .
C15G C 0.8910(8) 0.8129(11) -0.1519(8) 0.152(17) Uiso 1 1 d DG U . . .
C16G C 0.8747(6) 0.8592(12) -0.1646(9) 0.119(13) Uiso 1 1 d DG U . . .
H16G H 0.8566 0.8661 -0.1594 0.143 Uiso 1 1 calc R U . . .
C17G C 0.8847(7) 0.8952(10) -0.1848(9) 0.148(16) Uiso 1 1 d G U . . .
N1H N 0.8690(9) 1.0114(14) 0.1244(11) 0.20(2) Uiso 1 1 d G . . . .
C1H C 0.8663(8) 1.0653(14) 0.1231(9) 0.103(12) Uiso 1 1 d G . . . .
H1HA H 0.8723 1.0846 0.1467 0.124 Uiso 1 1 calc R U . . .
C2H C 0.8549(8) 1.0908(11) 0.0873(11) 0.144(18) Uiso 1 1 d G . . . .
H2HA H 0.8531 1.1276 0.0864 0.173 Uiso 1 1 calc R U . . .
C3H C 0.8461(9) 1.0625(18) 0.0529(8) 0.15(2) Uiso 1 1 d G . . . .
H3HA H 0.8383 1.0800 0.0284 0.185 Uiso 1 1 calc R U . . .
C4H C 0.8487(10) 1.0087(17) 0.0542(11) 0.18(3) Uiso 1 1 d G . . . .
C5H C 0.8602(10) 0.9831(11) 0.0900(14) 0.16(2) Uiso 1 1 d G . . . .
H5HA H 0.8620 0.9463 0.0909 0.196 Uiso 1 1 calc R U . . .
N2H N 0.8422(7) 0.7827(12) 0.0214(8) 0.130(12) Uiso 1 1 d G U . . .
C6H C 0.8326(8) 0.7554(9) -0.0135(11) 0.169(18) Uiso 1 1 d G U . . .
H6HA H 0.8309 0.7186 -0.0135 0.203 Uiso 1 1 calc R U . . .
N3H N 0.8253(8) 0.7819(13) -0.0485(8) 0.149(14) Uiso 1 1 d G U . . .
C7H C 0.8277(8) 0.8357(13) -0.0485(8) 0.138(15) Uiso 1 1 d G U . . .
H7HA H 0.8228 0.8539 -0.0724 0.166 Uiso 1 1 calc R U . . .
C8H C 0.8374(8) 0.8631(9) -0.0136(10) 0.127(14) Uiso 1 1 d G U . . .
C9H C 0.8447(7) 0.8366(12) 0.0214(8) 0.112(12) Uiso 1 1 d G U . . .
H9HA H 0.8513 0.8552 0.0453 0.135 Uiso 1 1 calc R U . . .
N4H N 0.8104(8) 1.1173(9) -0.1099(10) 0.165(15) Uiso 1 1 d G U . . .
C10H C 0.8019(7) 1.0961(10) -0.1470(8) 0.119(13) Uiso 1 1 d G U . . .
H10H H 0.7966 1.1183 -0.1691 0.143 Uiso 1 1 calc R U . . .
N5H N 0.8012(6) 1.0425(11) -0.1518(7) 0.102(9) Uiso 1 1 d G U . . .
C11H C 0.8089(7) 1.0100(8) -0.1196(9) 0.113(12) Uiso 1 1 d G U . . .
H11H H 0.8084 0.9734 -0.1229 0.135 Uiso 1 1 calc R U . . .
C12H C 0.8174(8) 1.0312(13) -0.0825(7) 0.129(14) Uiso 1 1 d G U . . .
C13H C 0.8181(8) 1.0848(14) -0.0777(7) 0.152(17) Uiso 1 1 d G U . . .
H13H H 0.8239 1.0992 -0.0523 0.182 Uiso 1 1 calc R U . . .
N6H N 0.8459(8) 0.9393(14) 0.0196(8) 0.150(14) Uiso 1 1 d G U . . .
C14H C 0.8473(9) 0.9932(14) 0.0210(9) 0.171(19) Uiso 1 1 d G U . . .
N7H N 0.8400(9) 1.0216(10) -0.0132(12) 0.157(15) Uiso 1 1 d G U . . .
C15H C 0.8313(8) 0.9961(13) -0.0488(9) 0.125(14) Uiso 1 1 d G U . . .
C16H C 0.8299(8) 0.9421(13) -0.0502(8) 0.133(15) Uiso 1 1 d G U . . .
H16H H 0.8239 0.9247 -0.0746 0.160 Uiso 1 1 calc R U . . .
C17H C 0.8372(8) 0.9137(9) -0.0160(11) 0.117(13) Uiso 1 1 d G U . . .
N11 N 0.5236(5) 0.1701(8) 0.7998(7) 0.064(6) Uiso 1 1 d D . . . .
H11I H 0.5282 0.1908 0.7830 0.076 Uiso 1 1 calc R U . . .
H11J H 0.5412 0.1661 0.8220 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5126(6) 0.1210(9) 0.7824(8) 0.066(8) Uiso 1 1 d D . . . .
H11K H 0.4985 0.1264 0.7547 0.079 Uiso 1 1 calc R U . . .
H11L H 0.5306 0.1002 0.7829 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4970(7) 0.0931(11) 0.8002(11) 0.095(11) Uiso 1 1 d D . . . .
H12A H 0.5113 0.0833 0.8270 0.114 Uiso 1 1 calc R U . . .
H12B H 0.4881 0.0610 0.7852 0.114 Uiso 1 1 calc R U . . .
N12 N 0.4711(5) 0.1276(10) 0.8013(9) 0.085(8) Uiso 1 1 d D . . . .
H12C H 0.4650 0.1173 0.8205 0.102 Uiso 1 1 calc R U . . .
H12D H 0.4542 0.1266 0.7780 0.102 Uiso 1 1 calc R U . . .
N21 N 0.6139(9) 0.0902(13) 0.9737(12) 0.120(11) Uiso 1 1 d D U . . .
H21A H 0.6116 0.1062 0.9510 0.144 Uiso 1 1 calc R U . . .
H21B H 0.6339 0.0938 0.9913 0.144 Uiso 1 1 calc R U . . .
C21 C 0.6043(11) 0.0340(14) 0.9672(15) 0.117(13) Uiso 1 1 d D U . . .
H21C H 0.6119 0.0194 0.9480 0.140 Uiso 1 1 calc R U . . .
H21D H 0.6150 0.0151 0.9920 0.140 Uiso 1 1 calc R U . . .
C22 C 0.5706(11) 0.0239(19) 0.9532(15) 0.118(13) Uiso 1 1 d . U . . .
H22A H 0.5665 -0.0140 0.9522 0.142 Uiso 1 1 calc R U . . .
H22B H 0.5594 0.0385 0.9267 0.142 Uiso 1 1 calc R U . . .
N22 N 0.5602(5) 0.0497(9) 0.9817(7) 0.062(6) Uiso 1 1 d . U . . .
H22C H 0.5653 0.0298 1.0035 0.074 Uiso 1 1 calc R U . . .
H22D H 0.5391 0.0544 0.9710 0.074 Uiso 1 1 calc R U . . .
N31 N 0.5385(8) 0.0887(11) 1.1692(10) 0.101(9) Uiso 1 1 d D . . . .
H31A H 0.5565 0.0985 1.1894 0.121 Uiso 1 1 calc R U . . .
H31B H 0.5220 0.1007 1.1739 0.121 Uiso 1 1 calc R U . . .
C31 C 0.5371(11) 0.0314(12) 1.1657(14) 0.123(15) Uiso 1 1 d D . . . .
H31C H 0.5326 0.0165 1.1873 0.148 Uiso 1 1 calc R U . . .
H31D H 0.5577 0.0181 1.1680 0.148 Uiso 1 1 calc R U . . .
C32 C 0.5120(16) 0.014(3) 1.1267(12) 0.21(3) Uiso 1 1 d D . . . .
H32A H 0.5150 -0.0229 1.1211 0.249 Uiso 1 1 calc R U . . .
H32B H 0.4907 0.0182 1.1262 0.249 Uiso 1 1 calc R U . . .
N32 N 0.5178(6) 0.0500(9) 1.0990(7) 0.065(6) Uiso 1 1 d D . . . .
H32C H 0.4991 0.0566 1.0789 0.078 Uiso 1 1 calc R U . . .
H32D H 0.5301 0.0334 1.0888 0.078 Uiso 1 1 calc R U . . .
N41 N 0.2913(9) 0.2320(15) 0.8865(11) 0.119(11) Uiso 1 1 d . U . . .
H41A H 0.3095 0.2150 0.8913 0.143 Uiso 1 1 calc R U . . .
H41B H 0.2813 0.2157 0.8998 0.143 Uiso 1 1 calc R U . . .
C41 C 0.2697(12) 0.231(2) 0.8402(15) 0.134(14) Uiso 1 1 d . U . . .
H41C H 0.2818 0.2390 0.8244 0.161 Uiso 1 1 calc R U . . .
H41D H 0.2593 0.1964 0.8320 0.161 Uiso 1 1 calc R U . . .
C42 C 0.2467(10) 0.2724(17) 0.8380(13) 0.108(12) Uiso 1 1 d . U . . .
H42A H 0.2323 0.2583 0.8491 0.129 Uiso 1 1 calc R U . . .
H42B H 0.2342 0.2795 0.8100 0.129 Uiso 1 1 calc R U . . .
N42 N 0.2590(8) 0.3234(13) 0.8577(10) 0.101(9) Uiso 1 1 d . U . . .
H42C H 0.2448 0.3382 0.8658 0.121 Uiso 1 1 calc R U . . .
H42D H 0.2624 0.3456 0.8408 0.121 Uiso 1 1 calc R U . . .
N51 N 0.6880(6) 0.2422(10) 1.2554(7) 0.073(7) Uiso 1 1 d D . . . .
H51A H 0.7004 0.2308 1.2434 0.088 Uiso 1 1 calc R U . . .
H51B H 0.6937 0.2755 1.2633 0.088 Uiso 1 1 calc R U . . .
C51 C 0.6932(13) 0.209(2) 1.2902(12) 0.141(18) Uiso 1 1 d D . . . .
H51C H 0.7099 0.1837 1.2928 0.169 Uiso 1 1 calc R U . . .
H51D H 0.7010 0.2315 1.3137 0.169 Uiso 1 1 calc R U . . .
C52 C 0.6664(10) 0.1814(18) 1.2895(13) 0.107(13) Uiso 1 1 d . . . . .
H52A H 0.6657 0.1815 1.3157 0.129 Uiso 1 1 calc R U . . .
H52B H 0.6669 0.1449 1.2813 0.129 Uiso 1 1 calc R U . . .
N52 N 0.6397(9) 0.2083(15) 1.2617(11) 0.116(11) Uiso 1 1 d . . . . .
H52C H 0.6340 0.2332 1.2749 0.139 Uiso 1 1 calc R U . . .
H52D H 0.6236 0.1851 1.2525 0.139 Uiso 1 1 calc R U . . .
N61 N 0.3712(6) 0.4023(12) 1.1941(9) 0.090(8) Uiso 1 1 d D U . . .
H61A H 0.3697 0.3674 1.1899 0.108 Uiso 1 1 calc R U . . .
H61B H 0.3900 0.4094 1.2138 0.108 Uiso 1 1 calc R U . . .
C61 C 0.3442(9) 0.4217(15) 1.2045(14) 0.115(12) Uiso 1 1 d D U . . .
H61C H 0.3240 0.4091 1.1849 0.138 Uiso 1 1 calc R U . . .
H61D H 0.3467 0.4085 1.2305 0.138 Uiso 1 1 calc R U . . .
C62 C 0.3450(14) 0.4807(16) 1.2046(11) 0.145(16) Uiso 1 1 d D U . . .
H62A H 0.3646 0.4942 1.2251 0.174 Uiso 1 1 calc R U . . .
H62B H 0.3268 0.4956 1.2084 0.174 Uiso 1 1 calc R U . . .
N62 N 0.3435(7) 0.4919(12) 1.1642(8) 0.088(8) Uiso 1 1 d D U . . .
H62C H 0.3514 0.5242 1.1641 0.106 Uiso 1 1 calc R U . . .
H62D H 0.3231 0.4922 1.1472 0.106 Uiso 1 1 calc R U . . .
N71 N 0.7428(7) 0.4822(13) 0.9791(10) 0.098(9) Uiso 1 1 d . . . . .
H71A H 0.7395 0.4473 0.9756 0.117 Uiso 1 1 calc R U . . .
H71B H 0.7346 0.4978 0.9553 0.117 Uiso 1 1 calc R U . . .
C71 C 0.7753(14) 0.492(2) 0.9973(18) 0.149(19) Uiso 1 1 d . . . . .
H71C H 0.7793 0.5287 0.9919 0.179 Uiso 1 1 calc R U . . .
H71D H 0.7865 0.4692 0.9861 0.179 Uiso 1 1 calc R U . . .
C72 C 0.7883(9) 0.4836(16) 1.0431(12) 0.095(11) Uiso 1 1 d . . . . .
H72A H 0.7879 0.4463 1.0494 0.114 Uiso 1 1 calc R U . . .
H72B H 0.8099 0.4968 1.0561 0.114 Uiso 1 1 calc R U . . .
N72 N 0.7655(9) 0.5152(17) 1.0560(12) 0.129(13) Uiso 1 1 d . . . . .
H72C H 0.7716 0.5491 1.0599 0.155 Uiso 1 1 calc R U . . .
H72D H 0.7657 0.5023 1.0788 0.155 Uiso 1 1 calc R U . . .
N81 N 0.7176(9) 0.1965(16) 1.0692(9) 0.130(12) Uiso 1 1 d D U . . .
H81A H 0.7083 0.1656 1.0594 0.156 Uiso 1 1 calc R U . . .
H81B H 0.7179 0.2161 1.0491 0.156 Uiso 1 1 calc R U . . .
C81 C 0.7486(10) 0.188(2) 1.0970(14) 0.18(2) Uiso 1 1 d D U . . .
H81C H 0.7497 0.1519 1.1068 0.221 Uiso 1 1 calc R U . . .
H81D H 0.7627 0.1898 1.0830 0.221 Uiso 1 1 calc R U . . .
C82 C 0.7603(8) 0.220(2) 1.1285(13) 0.156(17) Uiso 1 1 d D U . . .
H82A H 0.7707 0.2502 1.1223 0.187 Uiso 1 1 calc R U . . .
H82B H 0.7760 0.2011 1.1509 0.187 Uiso 1 1 calc R U . . .
N82 N 0.7335(7) 0.2380(13) 1.1387(8) 0.103(9) Uiso 1 1 d D U . . .
H82C H 0.7372 0.2715 1.1471 0.123 Uiso 1 1 calc R U . . .
H82D H 0.7333 0.2183 1.1588 0.123 Uiso 1 1 calc R U . . .
N91 N 0.3365(7) 0.1797(12) 1.0443(9) 0.088(8) Uiso 1 1 d D U . . .
H91A H 0.3193 0.1897 1.0231 0.106 Uiso 1 1 calc R U . . .
H91B H 0.3475 0.1570 1.0360 0.106 Uiso 1 1 calc R U . . .
C91 C 0.3262(14) 0.153(2) 1.0724(15) 0.154(17) Uiso 1 1 d D U . . .
H91C H 0.3039 0.1608 1.0662 0.185 Uiso 1 1 calc R U . . .
H91D H 0.3284 0.1148 1.0706 0.185 Uiso 1 1 calc R U . . .
C92 C 0.3444(14) 0.1699(18) 1.1093(19) 0.161(18) Uiso 1 1 d D U . . .
H92A H 0.3610 0.1435 1.1207 0.193 Uiso 1 1 calc R U . . .
H92B H 0.3312 0.1683 1.1244 0.193 Uiso 1 1 calc R U . . .
N92 N 0.3604(9) 0.2217(14) 1.1181(11) 0.117(11) Uiso 1 1 d D U . . .
H92C H 0.3797 0.2189 1.1377 0.140 Uiso 1 1 calc R U . . .
H92D H 0.3490 0.2450 1.1252 0.140 Uiso 1 1 calc R U . . .
N101 N 1.0262(11) 0.6318(18) -0.1743(16) 0.168(18) Uiso 1 1 d D . . . .
H10K H 1.0407 0.6307 -0.1850 0.202 Uiso 1 1 calc R U . . .
H10L H 1.0362 0.6240 -0.1485 0.202 Uiso 1 1 calc R U . . .
C101 C 1.0020(11) 0.5910(19) -0.1933(15) 0.126(15) Uiso 1 1 d D . . . .
H10M H 1.0115 0.5563 -0.1927 0.151 Uiso 1 1 calc R U . . .
H10N H 0.9864 0.5888 -0.1816 0.151 Uiso 1 1 calc R U . . .
C102 C 0.9889(15) 0.613(3) -0.233(2) 0.16(2) Uiso 1 1 d . . . . .
H10O H 0.9717 0.5909 -0.2506 0.195 Uiso 1 1 calc R U . . .
H10P H 1.0052 0.6159 -0.2436 0.195 Uiso 1 1 calc R U . . .
N102 N 0.9756(12) 0.6706(19) -0.2288(15) 0.155(16) Uiso 1 1 d . . . . .
H10Q H 0.9571 0.6683 -0.2261 0.186 Uiso 1 1 calc R U . . .
H10R H 0.9730 0.6908 -0.2499 0.186 Uiso 1 1 calc R U . . .
N111 N 1.1258(11) 0.9012(15) 0.3173(14) 0.158(16) Uiso 1 1 d D U . . .
H11M H 1.1058 0.8895 0.3090 0.190 Uiso 1 1 calc R U . . .
H11N H 1.1388 0.8732 0.3243 0.190 Uiso 1 1 calc R U . . .
C111 C 1.1323(15) 0.934(2) 0.3503(14) 0.18(2) Uiso 1 1 d D U . . .
H11O H 1.1121 0.9459 0.3498 0.214 Uiso 1 1 calc R U . . .
H11P H 1.1420 0.9117 0.3738 0.214 Uiso 1 1 calc R U . . .
C112 C 1.1507(14) 0.976(2) 0.3552(12) 0.169(19) Uiso 1 1 d D U . . .
H11Q H 1.1725 0.9667 0.3725 0.202 Uiso 1 1 calc R U . . .
H11R H 1.1435 1.0037 0.3680 0.202 Uiso 1 1 calc R U . . .
N112 N 1.1494(11) 0.9945(15) 0.3163(13) 0.154(15) Uiso 1 1 d D U . . .
H11S H 1.1690 1.0027 0.3183 0.185 Uiso 1 1 calc R U . . .
H11T H 1.1373 1.0235 0.3087 0.185 Uiso 1 1 calc R U . . .
N121 N 0.6685(8) 0.4648(17) 1.3317(12) 0.140(14) Uiso 1 1 d D U . . .
H12E H 0.6787 0.4464 1.3195 0.167 Uiso 1 1 calc R U . . .
H12F H 0.6774 0.4969 1.3372 0.167 Uiso 1 1 calc R U . . .
C121 C 0.6724(8) 0.440(2) 1.3669(13) 0.156(17) Uiso 1 1 d D U . . .
H12G H 0.6819 0.4053 1.3668 0.187 Uiso 1 1 calc R U . . .
H12H H 0.6878 0.4599 1.3885 0.187 Uiso 1 1 calc R U . . .
C122 C 0.6475(7) 0.4315(16) 1.3761(8) 0.098(11) Uiso 1 1 d D U . . .
H12I H 0.6463 0.4596 1.3935 0.118 Uiso 1 1 calc R U . . .
H12J H 0.6503 0.3982 1.3904 0.118 Uiso 1 1 calc R U . . .
N122 N 0.6175(6) 0.4297(12) 1.3401(8) 0.094(8) Uiso 1 1 d D U . . .
H12K H 0.6017 0.4438 1.3455 0.112 Uiso 1 1 calc R U . . .
H12L H 0.6124 0.3962 1.3324 0.112 Uiso 1 1 calc R U . . .
N131 N 0.7370(8) 1.0137(14) -0.2082(10) 0.119(11) Uiso 1 1 d D U . . .
H13I H 0.7371 1.0092 -0.1840 0.143 Uiso 1 1 calc R U . . .
H13J H 0.7284 1.0452 -0.2177 0.143 Uiso 1 1 calc R U . . .
C131 C 0.7206(11) 0.9732(19) -0.2336(14) 0.154(17) Uiso 1 1 d D U . . .
H13K H 0.7261 0.9403 -0.2187 0.185 Uiso 1 1 calc R U . . .
H13L H 0.6980 0.9791 -0.2408 0.185 Uiso 1 1 calc R U . . .
C132 C 0.7248(9) 0.966(2) -0.2671(11) 0.136(15) Uiso 1 1 d D U . . .
H13M H 0.7128 0.9923 -0.2867 0.163 Uiso 1 1 calc R U . . .
H13N H 0.7175 0.9312 -0.2778 0.163 Uiso 1 1 calc R U . . .
N132 N 0.7594(9) 0.9716(18) -0.2579(12) 0.148(14) Uiso 1 1 d D U . . .
H13O H 0.7621 0.9900 -0.2772 0.177 Uiso 1 1 calc R U . . .
H13P H 0.7681 0.9396 -0.2566 0.177 Uiso 1 1 calc R U . . .
N141 N 0.8075(11) 0.746(3) 0.0665(16) 0.22(2) Uiso 1 1 d D U . . .
H14A H 0.8005 0.7789 0.0611 0.263 Uiso 1 1 calc R U . . .
H14B H 0.7950 0.7248 0.0469 0.263 Uiso 1 1 calc R U . . .
C141 C 0.8070(11) 0.730(2) 0.1027(17) 0.19(2) Uiso 1 1 d D U . . .
H14C H 0.8121 0.7598 0.1206 0.234 Uiso 1 1 calc R U . . .
H14D H 0.7854 0.7184 0.0982 0.234 Uiso 1 1 calc R U . . .
C142 C 0.8269(11) 0.690(2) 0.1206(17) 0.18(2) Uiso 1 1 d D U . . .
H14E H 0.8198 0.6577 0.1056 0.218 Uiso 1 1 calc R U . . .
H14F H 0.8276 0.6848 0.1472 0.218 Uiso 1 1 calc R U . . .
N142 N 0.8590(8) 0.7054(17) 0.1226(12) 0.137(13) Uiso 1 1 d D U . . .
H14G H 0.8711 0.6765 0.1263 0.164 Uiso 1 1 calc R U . . .
H14H H 0.8684 0.7274 0.1430 0.164 Uiso 1 1 calc R U . . .
N151 N 1.1407(12) 0.7154(18) 0.2546(13) 0.173(18) Uiso 1 1 d D U . . .
H15A H 1.1538 0.7376 0.2728 0.208 Uiso 1 1 calc R U . . .
H15B H 1.1222 0.7144 0.2577 0.208 Uiso 1 1 calc R U . . .
C151 C 1.1541(15) 0.665(2) 0.2598(12) 0.19(2) Uiso 1 1 d D U . . .
H15C H 1.1770 0.6683 0.2742 0.226 Uiso 1 1 calc R U . . .
H15D H 1.1461 0.6446 0.2764 0.226 Uiso 1 1 calc R U . . .
C152 C 1.1487(12) 0.6371(14) 0.2267(14) 0.141(15) Uiso 1 1 d D U . . .
H15E H 1.1270 0.6235 0.2158 0.169 Uiso 1 1 calc R U . . .
H15F H 1.1633 0.6074 0.2324 0.169 Uiso 1 1 calc R U . . .
N152 N 1.1537(11) 0.6738(17) 0.1979(11) 0.154(15) Uiso 1 1 d D U . . .
H15G H 1.1450 0.6605 0.1733 0.184 Uiso 1 1 calc R U . . .
H15H H 1.1745 0.6788 0.2043 0.184 Uiso 1 1 calc R U . . .
N161 N 0.9542(12) 0.5809(19) 0.1258(14) 0.169(17) Uiso 1 1 d D U . . .
H16I H 0.9630 0.6013 0.1473 0.202 Uiso 1 1 calc R U . . .
H16J H 0.9334 0.5782 0.1203 0.202 Uiso 1 1 calc R U . . .
C161 C 0.9679(16) 0.531(2) 0.1339(16) 0.20(2) Uiso 1 1 d D U . . .
H16K H 0.9800 0.5281 0.1624 0.242 Uiso 1 1 calc R U . . .
H16L H 0.9509 0.5049 0.1267 0.242 Uiso 1 1 calc R U . . .
C162 C 0.9869(11) 0.518(2) 0.1160(13) 0.149(17) Uiso 1 1 d D U . . .
H16M H 0.9874 0.4793 0.1138 0.179 Uiso 1 1 calc R U . . .
H16N H 1.0084 0.5296 0.1318 0.179 Uiso 1 1 calc R U . . .
N162 N 0.9756(10) 0.5416(16) 0.0757(11) 0.137(13) Uiso 1 1 d D U . . .
H16O H 0.9598 0.5222 0.0583 0.165 Uiso 1 1 calc R U . . .
H16P H 0.9915 0.5430 0.0674 0.165 Uiso 1 1 calc R U . . .
N171 N 0.9368(12) 0.548(2) -0.0782(15) 0.19(2) Uiso 1 1 d D U . . .
H17A H 0.9580 0.5491 -0.0687 0.229 Uiso 1 1 calc R U . . .
H17B H 0.9311 0.5302 -0.0608 0.229 Uiso 1 1 calc R U . . .
C171 C 0.9243(16) 0.523(3) -0.1154(19) 0.26(3) Uiso 1 1 d D U . . .
H17C H 0.9378 0.5320 -0.1294 0.318 Uiso 1 1 calc R U . . .
H17D H 0.9257 0.4849 -0.1113 0.318 Uiso 1 1 calc R U . . .
C172 C 0.8943(15) 0.535(2) -0.1389(19) 0.22(2) Uiso 1 1 d D U . . .
H17E H 0.8798 0.5143 -0.1313 0.265 Uiso 1 1 calc R U . . .
H17F H 0.8903 0.5266 -0.1664 0.265 Uiso 1 1 calc R U . . .
N172 N 0.8887(11) 0.592(2) -0.1353(15) 0.19(2) Uiso 1 1 d D U . . .
H17G H 0.8691 0.5970 -0.1362 0.224 Uiso 1 1 calc R U . . .
H17H H 0.8902 0.6097 -0.1557 0.224 Uiso 1 1 calc R U . . .
N181 N 0.8281(13) 0.973(3) 0.1656(18) 0.24(3) Uiso 1 1 d D U . . .
H18A H 0.8180 1.0025 0.1543 0.287 Uiso 1 1 calc R U . . .
H18B H 0.8176 0.9450 0.1512 0.287 Uiso 1 1 calc R U . . .
C181 C 0.8314(14) 0.969(3) 0.205(2) 0.25(3) Uiso 1 1 d D U . . .
H18C H 0.8394 1.0021 0.2184 0.304 Uiso 1 1 calc R U . . .
H18D H 0.8104 0.9630 0.2053 0.304 Uiso 1 1 calc R U . . .
C182 C 0.8506(14) 0.930(3) 0.2261(19) 0.24(3) Uiso 1 1 d D U . . .
H18E H 0.8548 0.9340 0.2542 0.292 Uiso 1 1 calc R U . . .
H18F H 0.8406 0.8958 0.2172 0.292 Uiso 1 1 calc R U . . .
N182 N 0.8809(10) 0.933(2) 0.2202(14) 0.166(17) Uiso 1 1 d D U . . .
H18G H 0.8877 0.9007 0.2182 0.199 Uiso 1 1 calc R U . . .
H18H H 0.8958 0.9491 0.2412 0.199 Uiso 1 1 calc R U . . .
N191 N 1.2120(10) 0.7316(15) 0.1002(14) 0.144(14) Uiso 1 1 d D U . . .
H19A H 1.2125 0.7129 0.1211 0.173 Uiso 1 1 calc R U . . .
H19B H 1.1975 0.7173 0.0782 0.173 Uiso 1 1 calc R U . . .
C191 C 1.2420(12) 0.731(2) 0.098(2) 0.22(2) Uiso 1 1 d D U . . .
H19C H 1.2580 0.7250 0.1252 0.268 Uiso 1 1 calc R U . . .
H19D H 1.2428 0.7001 0.0825 0.268 Uiso 1 1 calc R U . . .
C192 C 1.2499(16) 0.773(3) 0.083(2) 0.24(3) Uiso 1 1 d D U . . .
H19E H 1.2374 0.7753 0.0548 0.291 Uiso 1 1 calc R U . . .
H19F H 1.2723 0.7720 0.0878 0.291 Uiso 1 1 calc R U . . .
N192 N 1.2437(14) 0.8205(18) 0.103(2) 0.21(2) Uiso 1 1 d D U . . .
H19G H 1.2434 0.8498 0.0896 0.253 Uiso 1 1 calc R U . . .
H19H H 1.2588 0.8239 0.1278 0.253 Uiso 1 1 calc R U . . .
N201 N 0.7637(10) 0.7260(19) -0.0961(12) 0.155(15) Uiso 1 1 d D U . . .
H20A H 0.7639 0.7019 -0.0781 0.186 Uiso 1 1 calc R U . . .
H20B H 0.7576 0.7570 -0.0897 0.186 Uiso 1 1 calc R U . . .
C201 C 0.7433(9) 0.711(3) -0.1340(15) 0.19(2) Uiso 1 1 d D U . . .
H20C H 0.7253 0.6923 -0.1319 0.229 Uiso 1 1 calc R U . . .
H20D H 0.7350 0.7423 -0.1497 0.229 Uiso 1 1 calc R U . . .
C202 C 0.7551(11) 0.679(2) -0.1542(16) 0.18(2) Uiso 1 1 d D U . . .
H20E H 0.7409 0.6789 -0.1822 0.218 Uiso 1 1 calc R U . . .
H20F H 0.7574 0.6435 -0.1441 0.218 Uiso 1 1 calc R U . . .
N202 N 0.7865(9) 0.7008(17) -0.1495(12) 0.137(13) Uiso 1 1 d D U . . .
H20G H 0.7840 0.7251 -0.1682 0.164 Uiso 1 1 calc R U . . .
H20H H 0.7987 0.6747 -0.1523 0.164 Uiso 1 1 calc R U . . .
Si1X Si 0.4897(7) 1.1568(11) 0.5502(8) 0.250(13) Uiso 1 1 d D U . . .
C1X C 0.5126(6) 1.1039(10) 0.5853(10) 0.23(2) Uiso 1 1 d DG U . . .
C2X C 0.5447(7) 1.1111(10) 0.5981(10) 0.151(17) Uiso 1 1 d G U . . .
H2XA H 0.5527 1.1426 0.5923 0.181 Uiso 1 1 calc R U . . .
C3X C 0.5651(5) 1.0724(11) 0.6194(8) 0.113(12) Uiso 1 1 d G U . . .
H3XA H 0.5871 1.0774 0.6282 0.136 Uiso 1 1 calc R U . . .
C4X C 0.5535(5) 1.0264(10) 0.6280(7) 0.086(9) Uiso 1 1 d G U . . .
H4XA H 0.5675 1.0000 0.6425 0.103 Uiso 1 1 calc R U . . .
C5X C 0.5214(5) 1.0192(8) 0.6151(6) 0.176(18) Uiso 1 1 d G U . . .
C6X C 0.5010(5) 1.0579(9) 0.5938(7) 0.24(2) Uiso 1 1 d G U . . .
C7X C 0.4689(5) 1.0506(12) 0.5809(9) 0.19(2) Uiso 1 1 d G U . . .
H7XA H 0.4549 1.0771 0.5663 0.225 Uiso 1 1 calc R U . . .
C8X C 0.4572(5) 1.0046(13) 0.5894(9) 0.095(10) Uiso 1 1 d G U . . .
H8XA H 0.4353 0.9997 0.5807 0.114 Uiso 1 1 calc R U . . .
C9X C 0.4777(7) 0.9659(11) 0.6108(10) 0.20(2) Uiso 1 1 d G U . . .
H9XA H 0.4697 0.9345 0.6166 0.241 Uiso 1 1 calc R U . . .
C10X C 0.5098(6) 0.9732(9) 0.6236(9) 0.21(2) Uiso 1 1 d G U . . .
H10I H 0.5237 0.9467 0.6382 0.253 Uiso 1 1 calc R U . . .
O11X O 0.4519(11) 1.175(2) 0.5542(14) 0.21(2) Uiso 1 1 d D U . . .
O12X O 0.5119(12) 1.219(2) 0.5679(15) 0.22(2) Uiso 1 1 d D U . . .
O13X O 0.4774(13) 1.166(3) 0.4958(15) 0.30(3) Uiso 1 1 d D U . . .
Si1Y Si 0.0933(8) 0.0820(14) 0.0639(15) 0.317(18) Uiso 1 1 d D U . . .
C1Y C 0.0862(11) 0.0575(18) 0.0111(17) 0.28(3) Uiso 1 1 d DG U . . .
C2Y C 0.0821(12) 0.0956(17) -0.017(2) 0.28(3) Uiso 1 1 d G U . . .
H2YA H 0.0846 0.1312 -0.0095 0.340 Uiso 1 1 calc R U . . .
C3Y C 0.0745(13) 0.082(2) -0.056(2) 0.28(3) Uiso 1 1 d G U . . .
H3YA H 0.0717 0.1078 -0.0747 0.340 Uiso 1 1 calc R U . . .
C4Y C 0.0709(13) 0.030(3) -0.0663(14) 0.28(3) Uiso 1 1 d G U . . .
H4YA H 0.0657 0.0201 -0.0928 0.342 Uiso 1 1 calc R U . . .
C5Y C 0.0749(9) -0.009(2) -0.0383(12) 0.28(3) Uiso 1 1 d G U . . .
C6Y C 0.0826(7) 0.0054(17) 0.0004(12) 0.26(3) Uiso 1 1 d G U . . .
C7Y C 0.0866(10) -0.033(2) 0.0284(13) 0.20(2) Uiso 1 1 d G U . . .
H7YA H 0.0918 -0.0232 0.0548 0.244 Uiso 1 1 calc R U . . .
C8Y C 0.0830(11) -0.0848(19) 0.0176(19) 0.23(3) Uiso 1 1 d G U . . .
H8YA H 0.0858 -0.1109 0.0367 0.276 Uiso 1 1 calc R U . . .
C9Y C 0.0754(12) -0.0988(17) -0.021(2) 0.28(3) Uiso 1 1 d G U . . .
H9YA H 0.0729 -0.1344 -0.0284 0.337 Uiso 1 1 calc R U . . .
C10Y C 0.0713(13) -0.061(2) -0.0491(16) 0.26(3) Uiso 1 1 d G U . . .
H10J H 0.0661 -0.0702 -0.0755 0.312 Uiso 1 1 calc R U . . .
O11Y O 0.0625(18) 0.070(3) 0.080(2) 0.37(4) Uiso 1 1 d D U . . .
O12Y O 0.1270(15) 0.056(3) 0.1028(18) 0.30(3) Uiso 1 1 d D U . . .
O13Y O 0.0990(16) 0.151(2) 0.071(2) 0.33(4) Uiso 1 1 d D U . . .
Si1Z Si 0.4014(4) 0.9228(6) 0.4701(5) 0.134(5) Uiso 1 1 d D U . . .
O11Z O 0.3773(9) 0.9621(14) 0.4769(14) 0.187(17) Uiso 1 1 d D U . . .
O12Z O 0.3830(7) 0.8701(12) 0.4511(10) 0.135(10) Uiso 1 1 d D U . . .
O13Z O 0.4142(14) 0.9486(15) 0.4401(16) 0.26(3) Uiso 1 1 d D U . . .
N1N N 0.2904(6) 0.8677(10) 0.4459(7) 0.063(6) Uiso 1 1 d . . . . .
O2N O 0.3144(5) 0.8792(9) 0.4511(6) 0.077(6) Uiso 1 1 d . . . . .
O3N O 0.2691(9) 0.8939(15) 0.4511(11) 0.148(12) Uiso 1 1 d . . . . .
O4N O 0.2772(8) 0.8230(15) 0.4260(11) 0.140(11) Uiso 1 1 d . . . . .
N5N N 0.9341(9) 0.7704(15) 0.6890(11) 0.17(3) Uiso 0.5 1 d D U P A 1
O6N O 0.9582(9) 0.7429(17) 0.7050(14) 0.101(15) Uiso 0.5 1 d D U P A 1
O7N O 0.9357(10) 0.8114(15) 0.6718(14) 0.096(14) Uiso 0.5 1 d D U P A 1
O8N O 0.9086(9) 0.757(2) 0.6901(16) 0.116(17) Uiso 0.5 1 d D U P A 1
N73N N 0.8598(10) 0.8431(16) 0.1300(12) 0.15(3) Uiso 0.5 1 d D U P B 2
O74N O 0.8729(9) 0.8680(16) 0.1120(12) 0.077(11) Uiso 0.5 1 d D U P B 2
O75N O 0.8304(10) 0.845(3) 0.118(2) 0.15(2) Uiso 0.5 1 d D U P B 2
O76N O 0.8755(14) 0.816(3) 0.1595(17) 0.16(3) Uiso 0.5 1 d D U P B 2
O101 O 0.9974(16) 0.795(3) 0.696(2) 0.13(2) Uiso 0.5 1 d . . P C 2
N9N N 0.9603(10) 0.8601(17) 0.3606(12) 0.36(4) Uiso 1 1 d D U . . .
O10N O 0.9643(11) 0.8135(15) 0.3720(15) 0.198(18) Uiso 1 1 d D U . . .
O11N O 0.9785(13) 0.8948(17) 0.3807(17) 0.23(2) Uiso 1 1 d D U . . .
O12N O 0.9379(17) 0.871(3) 0.3290(18) 0.36(4) Uiso 1 1 d D U . . .
N13N N 0.3256(14) 0.1743(16) 0.3247(19) 0.176(19) Uiso 1 1 d . . . . .
O14N O 0.3432(7) 0.1761(11) 0.3588(9) 0.105(8) Uiso 1 1 d . . . . .
O15N O 0.3372(8) 0.1989(14) 0.3014(11) 0.136(11) Uiso 1 1 d . . . . .
O16N O 0.3007(9) 0.1565(14) 0.3083(11) 0.135(11) Uiso 1 1 d . . . . .
N17N N 0.5348(5) 0.3571(9) 0.4015(7) 0.121(11) Uiso 1 1 d D U . . .
O18N O 0.5335(5) 0.3119(7) 0.4127(6) 0.080(6) Uiso 1 1 d D U . . .
O19N O 0.5561(7) 0.3689(12) 0.3896(11) 0.152(12) Uiso 1 1 d D U . . .
O20N O 0.5140(6) 0.3887(9) 0.3989(8) 0.112(8) Uiso 1 1 d D U . . .
N25N N 0.5876(4) 0.2467(7) 0.5823(5) 0.046(5) Uiso 1 1 d D U . . .
O26N O 0.6023(5) 0.2880(7) 0.5975(7) 0.094(7) Uiso 1 1 d D U . . .
O27N O 0.5597(5) 0.2504(12) 0.5597(9) 0.145(11) Uiso 1 1 d D U . . .
O28N O 0.6009(6) 0.2037(8) 0.5948(9) 0.137(11) Uiso 1 1 d D U . . .
N29N N 0.4486(8) 0.3305(14) 0.5941(10) 0.100(9) Uiso 1 1 d . . . . .
O30N O 0.4250(7) 0.3268(12) 0.6004(9) 0.121(9) Uiso 1 1 d . . . . .
O31N O 0.4585(4) 0.2879(7) 0.5831(5) 0.061(5) Uiso 1 1 d . . . . .
O32N O 0.4643(7) 0.3674(12) 0.6005(8) 0.110(8) Uiso 1 1 d . . . . .
N33N N 0.2500(9) 0.9971(18) 0.1080(13) 0.102(18) Uiso 0.5 1 d D U P D 1
O34N O 0.2579(15) 0.957(2) 0.1288(16) 0.14(2) Uiso 0.5 1 d D U P D 1
O35N O 0.2510(19) 1.0404(19) 0.1243(19) 0.17(3) Uiso 0.5 1 d D U P D 1
O36N O 0.2406(18) 0.994(3) 0.0715(13) 0.16(3) Uiso 0.5 1 d D U P D 1
O102 O 0.246(2) 0.406(4) 0.607(3) 0.18(3) Uiso 0.5 1 d . . P E 2
N37N N 0.4374(8) -0.0036(14) 0.7135(9) 0.183(19) Uiso 1 1 d D U . . .
O38N O 0.4312(6) -0.0023(10) 0.6773(7) 0.098(7) Uiso 1 1 d D U . . .
O39N O 0.4334(19) 0.036(2) 0.7305(14) 0.33(4) Uiso 1 1 d D U . . .
O40N O 0.4479(12) -0.0444(18) 0.7321(11) 0.22(2) Uiso 1 1 d D U . . .
N41N N 0.1262(9) 0.5944(16) 0.6473(11) 0.13(2) Uiso 0.5 1 d D U P F 1
O42N O 0.1504(9) 0.6069(17) 0.6765(11) 0.085(12) Uiso 0.5 1 d D U P F 1
O43N O 0.1145(13) 0.627(2) 0.6201(14) 0.14(2) Uiso 0.5 1 d D U P F 1
O44N O 0.1144(13) 0.5506(18) 0.6464(17) 0.14(2) Uiso 0.5 1 d D U P F 1
N89N N 0.9885(9) 0.1658(15) 0.9391(11) 0.069(13) Uiso 0.5 1 d D U P G 1
O90N O 0.9607(9) 0.175(3) 0.917(2) 0.18(3) Uiso 0.5 1 d D U P G 1
O91N O 1.0097(9) 0.1987(17) 0.9433(14) 0.094(14) Uiso 0.5 1 d D U P G 1
O92N O 0.9960(18) 0.123(2) 0.956(3) 0.27(5) Uiso 0.5 1 d D U P G 1
O103 O 0.0399(19) 0.488(3) 0.634(2) 0.16(3) Uiso 0.5 1 d . . P H 1
O104 O 0.023(2) 0.559(4) 0.584(3) 0.18(3) Uiso 0.5 1 d . . P I 2
N45N N 0.5590(6) 0.2671(11) 0.7565(8) 0.075(7) Uiso 1 1 d . U . . .
O46N O 0.5357(6) 0.2433(10) 0.7426(7) 0.092(7) Uiso 1 1 d . U . . .
O47N O 0.5667(8) 0.3094(13) 0.7396(10) 0.126(10) Uiso 1 1 d . U . . .
O48N O 0.5750(10) 0.2608(18) 0.7920(13) 0.171(15) Uiso 1 1 d . U . . .
N49N N 0.2133(8) 0.1316(13) 0.1549(10) 0.147(15) Uiso 1 1 d D U . . .
O50N O 0.1847(7) 0.1168(14) 0.1344(10) 0.155(13) Uiso 1 1 d D U . . .
O51N O 0.2283(8) 0.1030(14) 0.1842(10) 0.162(14) Uiso 1 1 d D . . . .
O52N O 0.2189(10) 0.1793(12) 0.1571(14) 0.20(2) Uiso 1 1 d D . . . .
N53N N 0.5036(11) 0.5519(19) 0.5011(16) 0.100(13) Uiso 0.7 1 d . . P J 1
O54N O 0.5284(10) 0.5612(17) 0.4873(12) 0.111(12) Uiso 0.7 1 d . . P J 1
O55N O 0.5075(8) 0.5545(14) 0.5320(11) 0.092(10) Uiso 0.7 1 d . . P J 1
O56N O 0.4797(11) 0.5311(19) 0.4731(15) 0.130(15) Uiso 0.7 1 d . . P J 1
N53M N 0.5491(13) 0.586(2) 0.5657(17) 0.20(4) Uiso 0.3 1 d D U P K 2
O54M O 0.5506(14) 0.573(3) 0.5341(17) 0.073(18) Uiso 0.3 1 d D U P K 2
O55M O 0.5252(16) 0.576(3) 0.572(2) 0.09(2) Uiso 0.3 1 d D U P K 2
O56M O 0.572(2) 0.610(6) 0.591(3) 0.21(5) Uiso 0.3 1 d D U P K 2
N57N N 0.4329(12) 0.2867(17) 0.2034(13) 0.126(12) Uiso 1 1 d . . . . .
O57N O 0.4080(11) 0.2969(17) 0.1941(13) 0.120(12) Uiso 0.75 1 d . . P L .
O58N O 0.4310(12) 0.249(2) 0.1770(16) 0.151(17) Uiso 0.75 1 d . . P L .
O59N O 0.4598(13) 0.290(2) 0.2206(15) 0.142(15) Uiso 0.75 1 d . . P L 1
O60N O 0.4379(12) 0.346(2) 0.2233(15) 0.149(16) Uiso 0.75 1 d . . P L 2
N61N N 0.6394(6) 0.3883(10) 0.6211(8) 0.125(12) Uiso 1 1 d D U . . .
O62N O 0.6284(9) 0.3880(19) 0.6467(10) 0.206(19) Uiso 1 1 d D U . . .
O63N O 0.6238(7) 0.4072(13) 0.5878(8) 0.141(11) Uiso 1 1 d D U . . .
O64N O 0.6655(6) 0.3680(12) 0.6278(9) 0.126(10) Uiso 1 1 d D U . . .
N65N N 0.0507(8) 0.6704(13) 0.1438(10) 0.175(18) Uiso 1 1 d D U . . .
O66N O 0.0399(8) 0.7086(14) 0.1214(10) 0.155(13) Uiso 1 1 d D U . . .
O67N O 0.0758(9) 0.6744(17) 0.1733(11) 0.177(15) Uiso 1 1 d D U . . .
O68N O 0.0360(14) 0.6278(16) 0.1361(19) 0.33(4) Uiso 1 1 d D U . . .
N69N N 0.8652(10) 0.8878(16) 0.4949(14) 0.31(3) Uiso 1 1 d D U . . .
O70N O 0.8608(17) 0.900(3) 0.4605(12) 0.33(4) Uiso 1 1 d D U . . .
O71N O 0.8891(10) 0.9036(17) 0.5229(12) 0.171(15) Uiso 1 1 d D U . . .
O72N O 0.8455(15) 0.861(3) 0.502(2) 0.37(4) Uiso 1 1 d D U . . .
N81N N 0.0022(13) 0.566(2) 0.0009(17) 0.20(3) Uiso 0.5 1 d D U P . .
O82N O 0.0035(16) 0.585(3) -0.0296(19) 0.16(2) Uiso 0.5 1 d D U P . .
O83N O 0.0237(19) 0.576(4) 0.0338(18) 0.23(4) Uiso 0.5 1 d D U P . .
O84N O -0.0203(16) 0.538(3) -0.001(2) 0.16(3) Uiso 0.5 1 d D U P . .
N85N N 0.8537(11) 0.6874(19) 0.7952(13) 0.15(3) Uiso 0.5 1 d D U P M 1
O86N O 0.8755(13) 0.656(2) 0.7993(19) 0.13(2) Uiso 0.5 1 d D U P M 1
O87N O 0.8365(17) 0.680(3) 0.813(2) 0.18(3) Uiso 0.5 1 d D U P M 1
O88N O 0.8491(15) 0.726(2) 0.7726(19) 0.15(2) Uiso 0.5 1 d D U P M 1
O105 O 0.9076(17) 0.673(3) 0.748(2) 0.14(2) Uiso 0.5 1 d . . P N 2
O1 O 0.6277(7) 0.1390(12) 0.7402(9) 0.122(9) Uiso 1 1 d . . . . .
O2 O 0.2269(9) 0.9770(16) 0.7154(12) 0.151(13) Uiso 1 1 d . . . . .
O3 O 0.4100(7) 0.0936(13) 0.4277(10) 0.125(10) Uiso 1 1 d . . . . .
O4 O 0.6058(10) 0.3993(17) 0.7259(12) 0.158(13) Uiso 1 1 d . . . . .
O5 O 0.8229(11) 0.595(2) 0.8636(15) 0.191(17) Uiso 1 1 d . . . . .
O6 O 0.4893(11) 0.3975(19) 0.6965(14) 0.180(16) Uiso 1 1 d . . . . .
O7 O 0.4836(7) 0.2049(13) 0.1843(10) 0.123(9) Uiso 1 1 d . . . . .
O8 O 0.0948(17) 0.620(3) 0.104(2) 0.26(3) Uiso 1 1 d . . . . .
O9 O 0.7282(12) 0.302(2) 0.7126(15) 0.194(18) Uiso 1 1 d . . . . .
O10 O 0.4768(10) 0.8192(17) 0.5449(13) 0.168(14) Uiso 1 1 d . . . . .
O11 O 0.6266(7) 0.3293(12) 0.4266(9) 0.114(9) Uiso 1 1 d . . . . .
O12 O 0.1796(12) 0.286(2) 0.3110(16) 0.205(19) Uiso 1 1 d . . . . .
O13 O 0.6942(17) -0.101(3) 0.825(2) 0.27(3) Uiso 1 1 d . . . . .
O14 O 0.6970(17) -0.027(3) 0.951(2) 0.27(3) Uiso 1 1 d . . . . .
O15 O 0.235(3) 0.944(4) 0.810(3) 0.38(5) Uiso 1 1 d . . . . .
O16 O 0.4379(18) 0.438(3) 0.640(2) 0.28(3) Uiso 1 1 d . . . . .
O17 O 0.5700(11) 0.0471(18) 0.8581(14) 0.181(16) Uiso 1 1 d . . . . .
O18 O 0.672(2) 0.402(4) 0.535(3) 0.32(4) Uiso 1 1 d . . . . .
O19 O 0.3509(11) 0.320(2) 0.3770(15) 0.187(17) Uiso 1 1 d . . . . .
O20 O 1.0609(17) 0.593(3) -0.085(2) 0.27(3) Uiso 1 1 d . . . . .
O106 O 0.286(2) 0.994(4) 0.958(3) 0.17(3) Uiso 0.5 1 d . . P . .
O107 O 0.1005(18) 0.847(3) 0.787(2) 0.15(3) Uiso 0.5 1 d . . P O 1
O108 O 0.096(2) 0.827(3) 0.815(3) 0.16(3) Uiso 0.5 1 d . . P P 2
O109 O 0.0649(12) 0.4988(19) 0.7469(15) 0.092(14) Uiso 0.5 1 d . . P Q 1
O110 O 0.0541(13) 0.515(2) 0.7764(17) 0.110(16) Uiso 0.5 1 d . . P R 2
O111 O 0.3428(18) 0.334(3) 0.464(2) 0.15(2) Uiso 0.5 1 d . . P . .
O112 O 0.722(3) 0.400(5) 0.829(4) 0.24(5) Uiso 0.5 1 d . . P S 1
O113 O 0.313(2) -0.070(4) 0.607(3) 0.18(3) Uiso 0.5 1 d . . P T 1
O114 O 0.682(2) 0.332(4) 0.896(3) 0.17(3) Uiso 0.5 1 d . . P U 1
O115 O 0.6912(14) 0.204(2) 0.4811(18) 0.119(18) Uiso 0.5 1 d . . P V 1
O116 O 0.7301(15) 0.273(3) 0.509(2) 0.13(2) Uiso 0.5 1 d . . P W 2
O117 O 0.3553(9) 0.2895(15) 0.7153(11) 0.064(10) Uiso 0.5 1 d . . P X 1
O118 O 0.3812(14) 0.315(2) 0.7206(18) 0.115(18) Uiso 0.5 1 d . . P Y 2
O119 O 0.342(2) 0.315(3) 0.732(3) 0.16(3) Uiso 0.5 1 d . . P Z 2
O120 O 0.5867(16) 0.490(3) 0.560(2) 0.13(2) Uiso 0.5 1 d . . P A 1
O121 O 0.5905(16) 0.488(3) 0.618(2) 0.13(2) Uiso 0.5 1 d . . P B 2
O122 O 0.3911(14) 0.919(3) 0.6949(18) 0.119(18) Uiso 0.5 1 d . . P . .
O123 O 0.2872(11) 0.8675(18) 0.0462(14) 0.085(13) Uiso 0.5 1 d . . P C 1
O124 O 0.301(2) 0.918(4) 0.021(3) 0.19(3) Uiso 0.5 1 d . . P D 2
O125 O 0.1954(17) 0.809(3) 0.238(2) 0.14(2) Uiso 0.5 1 d . . P E 1
O126 O 0.219(2) 0.735(4) 0.224(3) 0.17(3) Uiso 0.5 1 d . . P F 2
O127 O 0.2226(16) 0.851(3) 0.226(2) 0.14(2) Uiso 0.5 1 d . . P G 2
O128 O 0.6326(8) 0.9448(15) 0.8529(11) 0.062(9) Uiso 0.5 1 d . . P H 1
O129 O 0.4244(15) 0.349(3) 0.7275(19) 0.124(19) Uiso 0.5 1 d . . P I 2
O130 O 0.3384(16) 0.189(3) 0.653(2) 0.14(2) Uiso 0.5 1 d . . P . .
O131 O -0.003(5) -0.096(9) -0.098(7) 0.37(10) Uiso 0.5 1 d . . P . .
O132 O 0.682(2) 0.095(4) 0.782(3) 0.19(4) Uiso 0.5 1 d . . P . .
O133 O 0.3759(12) 0.404(2) 0.5326(16) 0.102(15) Uiso 0.5 1 d . . P J 1
O134 O 0.4144(12) 0.376(2) 0.5136(15) 0.095(14) Uiso 0.5 1 d . . P K 2
O135 O 0.7333(18) 0.160(3) 0.736(2) 0.15(2) Uiso 0.5 1 d . . P L 1
O136 O 0.7221(13) 0.094(2) 0.7044(17) 0.113(17) Uiso 0.5 1 d . . P M 2
O137 O 0.8851(16) 0.607(3) 0.111(2) 0.13(2) Uiso 0.5 1 d . . P N 1
O138 O 0.8504(17) -0.046(3) 0.565(2) 0.14(2) Uiso 0.5 1 d . . P O 2
O139 O 0.925(2) 0.445(3) 0.803(3) 0.17(3) Uiso 0.5 1 d . . P P 1
O140 O 0.9368(17) 0.971(3) 0.291(2) 0.14(2) Uiso 0.5 1 d . . P Q 2
O141 O 0.2781(19) 0.023(3) 0.594(2) 0.15(2) Uiso 0.5 1 d . . P R 1
O142 O 0.3000(13) 0.109(2) 0.6142(18) 0.111(17) Uiso 0.5 1 d . . P S 2
N1M N 0.2367(8) 0.0491(15) 0.3645(11) 0.092(16) Uiso 0.5 1 d D U P T 1
O2M O 0.2339(10) 0.0912(15) 0.3796(12) 0.087(13) Uiso 0.5 1 d D U P T 1
O3M O 0.2242(17) 0.0083(17) 0.370(2) 0.16(3) Uiso 0.5 1 d D U P T 1
O4M O 0.2521(13) 0.047(2) 0.3433(16) 0.13(2) Uiso 0.5 1 d D U P T 1
N25M N 0.2357(10) 0.2317(18) 0.2262(15) 0.21(4) Uiso 0.5 1 d D U P U 1
O26M O 0.2452(15) 0.2779(15) 0.229(2) 0.14(2) Uiso 0.5 1 d D U P U 1
O27M O 0.2071(9) 0.222(3) 0.215(4) 0.28(5) Uiso 0.5 1 d D U P U 1
O28M O 0.2552(9) 0.1949(14) 0.2346(12) 0.069(10) Uiso 0.5 1 d D U P U 1
N17M N 0.1933(11) 0.122(2) 0.2846(16) 0.15(3) Uiso 0.5 1 d D U P V 2
O18M O 0.2107(12) 0.126(2) 0.2664(13) 0.098(14) Uiso 0.5 1 d D U P V 2
O19M O 0.1648(12) 0.111(6) 0.267(3) 0.33(6) Uiso 0.5 1 d D U P V 2
O20M O 0.2043(17) 0.127(3) 0.3214(16) 0.16(2) Uiso 0.5 1 d D U P V 2
N5M N 0.1656(18) 0.779(3) 0.996(3) 0.22(3) Uiso 1 1 d . . . . .
O6M O 0.1678(12) 0.823(2) 1.0171(15) 0.189(17) Uiso 1 1 d . . . . .
O7M O 0.1665(18) 0.747(4) 1.032(2) 0.29(3) Uiso 1 1 d . . . . .
O8M O 0.1565(17) 0.794(3) 0.964(2) 0.26(3) Uiso 1 1 d . . . . .
N9M N 0.4034(9) 0.3819(15) 0.3208(12) 0.073(13) Uiso 0.5 1 d D U P W 1
O10M O 0.4288(11) 0.402(3) 0.3417(17) 0.14(2) Uiso 0.5 1 d D U P W 1
O11M O 0.4004(16) 0.357(3) 0.2909(17) 0.18(3) Uiso 0.5 1 d D U P W 1
O12M O 0.3803(13) 0.386(3) 0.330(2) 0.19(3) Uiso 0.5 1 d D U P W 1
O143 O 0.3439(18) 0.048(3) 0.810(2) 0.15(2) Uiso 0.5 1 d . . P X 2
N13M N 0.2847(9) 0.1603(15) 0.5228(11) 0.087(15) Uiso 0.5 1 d D U P Y 1
O14M O 0.3058(12) 0.179(2) 0.5517(12) 0.13(2) Uiso 0.5 1 d D U P Y 1
O15M O 0.2761(10) 0.1822(18) 0.4897(11) 0.093(13) Uiso 0.5 1 d D U P Y 1
O16M O 0.2704(17) 0.120(2) 0.5257(19) 0.19(3) Uiso 0.5 1 d D U P Y 1
O144 O 0.2160(14) 0.194(2) 0.5131(18) 0.113(17) Uiso 0.5 1 d . . P Z 1
O145 O 0.2289(18) 0.122(3) 0.462(2) 0.15(2) Uiso 0.5 1 d . . P A 2
O146 O 0.2655(17) 0.258(3) 0.465(2) 0.15(2) Uiso 0.5 1 d . . P B 2
N21M N 0.3723(7) 0.0976(12) 0.5204(10) 0.154(15) Uiso 1 1 d D U . . .
O22M O 0.3479(8) 0.1158(14) 0.5235(11) 0.151(12) Uiso 1 1 d D U . . .
O23M O 0.3692(9) 0.0634(15) 0.4955(12) 0.178(16) Uiso 1 1 d D U . . .
O24M O 0.3985(8) 0.115(2) 0.5424(17) 0.30(3) Uiso 1 1 d D U . . .
N29M N 0.0621(10) 0.7199(16) 0.7703(12) 0.106(19) Uiso 0.5 1 d D U P . .
O30M O 0.0774(13) 0.687(2) 0.7961(17) 0.14(2) Uiso 0.5 1 d D U P . .
O31M O 0.0765(13) 0.748(2) 0.7553(18) 0.14(2) Uiso 0.5 1 d D U P . .
O32M O 0.0335(10) 0.724(3) 0.7599(19) 0.14(2) Uiso 0.5 1 d D U 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 N11 1.98(2) . ?
Pd1 N1D 1.990(14) . ?
Pd1 N1A 2.07(2) . ?
Pd1 N12 2.08(3) . ?
Pd2 N22 2.03(2) . ?
Pd2 N21 2.08(4) . ?
Pd2 N2D 2.10(2) . ?
Pd2 N5A 2.11(2) . ?
Pd3 N31 1.94(3) . ?
Pd3 N5C 1.96(3) . ?
Pd3 N3D 1.96(2) . ?
Pd3 N32 1.96(2) . ?
Pd4 N42 2.08(3) . ?
Pd4 N41 2.08(4) . ?
Pd4 N4D 2.11(3) . ?
Pd4 N4B 2.13(3) 3_667 ?
Pd5 N52 1.93(4) . ?
Pd5 N51 2.00(2) . ?
Pd5 N4C 2.05(2) . ?
Pd5 N2B 2.07(3) . ?
Pd6 N2A 2.02(2) 3_667 ?
Pd6 N62 2.01(3) . ?
Pd6 N61 2.02(3) . ?
Pd6 N2C 2.15(2) . ?
Pd7 N72 2.04(4) . ?
Pd7 N5B 2.06(3) . ?
Pd7 N71 2.02(3) . ?
Pd7 N3A 2.12(2) . ?
Pd8 N82 1.93(3) . ?
Pd8 N3B 1.95(2) . ?
Pd8 N81 2.05(4) . ?
Pd8 N4A 2.090(19) . ?
Pd9 N3C 2.01(2) . ?
Pd9 N5D 2.04(3) . ?
Pd9 N92 2.01(4) . ?
Pd9 N91 2.07(3) . ?
Pd10 N101 1.87(5) . ?
Pd10 N1F 2.08(3) . ?
Pd10 N1G 1.99(2) . ?
Pd10 N102 2.05(5) . ?
Pd11 N111 1.87(5) . ?
Pd11 N112 2.05(4) . ?
Pd11 N2E 2.00(4) . ?
Pd11 N2G 2.06(2) 3_775 ?
Pd12 N121 2.00(4) . ?
Pd12 N1C 1.98(2) . ?
Pd12 N1B 2.05(2) . ?
Pd12 N122 2.10(3) . ?
Pd13 N132 2.01(4) . ?
Pd13 N3G 2.01(2) . ?
Pd13 N131 2.00(3) . ?
Pd13 N5H 2.08(2) . ?
Pd14 N142 2.01(4) . ?
Pd14 N141 2.11(5) . ?
Pd14 N4E 2.04(2) . ?
Pd14 N2H 2.06(2) . ?
Pd15 N152 1.97(4) . ?
Pd15 N5F 2.00(2) . ?
Pd15 N151 2.00(5) . ?
Pd15 N3E 2.01(4) . ?
Pd16 N5E 2.03(2) . ?
Pd16 N161 2.04(5) . ?
Pd16 N162 2.05(4) . ?
Pd16 N3F 2.18(5) . ?
Pd17 N171 2.00(5) . ?
Pd17 N172 1.87(5) . ?
Pd17 N4G 2.01(3) . ?
Pd17 N2F 2.04(4) . ?
Pd18 N1E 1.99(3) . ?
Pd18 N1H 1.95(3) . ?
Pd18 N182 2.00(5) . ?
Pd18 N181 2.09(6) . ?
Pd19 N191 2.09(4) . ?
Pd19 N4H 1.99(2) 3_775 ?
Pd19 N4F 2.04(2) . ?
Pd19 N192 2.08(5) . ?
Pd20 N202 1.97(4) . ?
Pd20 N3H 2.11(2) . ?
Pd20 N201 2.04(4) . ?
Pd20 N5G 2.09(3) . ?
N1A C5A 1.25(3) . ?
N1A C1A 1.45(4) . ?
N2A C6A 1.35(4) . ?
N2A C9A 1.43(4) . ?
N2A Pd6 2.02(2) 3_667 ?
N3A C7A 1.25(4) . ?
N3A C6A 1.38(4) . ?
N4A C10A 1.21(3) . ?
N4A C13A 1.38(4) . ?
N5A C11A 1.28(3) . ?
N5A C10A 1.29(3) . ?
C1A C2A 1.39(5) . ?
C2A C3A 1.43(5) . ?
C3A C4A 1.41(4) . ?
C4A C5A 1.38(4) . ?
C4A C14A 1.44(3) . ?
C7A C8A 1.37(5) . ?
C8A C9A 1.32(4) . ?
C8A C17A 1.42(3) . ?
C11A C12A 1.39(4) . ?
C12A C13A 1.30(4) . ?
C12A C15A 1.47(3) . ?
N6A C14A 1.3900 . ?
N6A C17A 1.3900 . ?
C14A N7A 1.3900 . ?
N7A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
N1B C1B 1.29(4) . ?
N1B C5B 1.38(4) . ?
N2B C9B 1.23(4) . ?
N2B C6B 1.36(4) . ?
N3B C6B 1.41(4) . ?
N3B C7B 1.49(4) . ?
N4B C13B 1.36(4) . ?
N4B C10B 1.41(4) . ?
N4B Pd4 2.13(3) 3_667 ?
N5B C11B 1.20(3) . ?
N5B C10B 1.34(4) . ?
N6B C14B 1.36(4) . ?
N6B C17B 1.34(4) . ?
N7B C15B 1.29(4) . ?
N7B C14B 1.35(4) . ?
C1B C2B 1.56(6) . ?
C2B C3B 1.51(6) . ?
C3B C4B 1.31(4) . ?
C4B C5B 1.32(4) . ?
C4B C14B 1.37(4) . ?
C7B C8B 1.24(4) . ?
C8B C17B 1.48(4) . ?
C8B C9B 1.55(4) . ?
C11B C12B 1.33(4) . ?
C12B C13B 1.25(4) . ?
C12B C15B 1.52(4) . ?
C15B C16B 1.40(4) . ?
C16B C17B 1.44(5) . ?
N1C C1C 1.20(3) . ?
N1C C5C 1.45(4) . ?
N2C C6C 1.33(4) . ?
N2C C9C 1.38(3) . ?
N3C C6C 1.28(3) . ?
N3C C7C 1.39(3) . ?
N4C C10C 1.31(4) . ?
N4C C13C 1.30(3) . ?
N5C C11C 1.40(4) . ?
N5C C10C 1.44(4) . ?
N6C C14C 1.34(3) . ?
N6C C15C 1.41(3) . ?
N7C C17C 1.28(4) . ?
N7C C14C 1.46(4) . ?
C1C C2C 1.39(4) . ?
C2C C3C 1.28(4) . ?
C3C C4C 1.55(4) . ?
C4C C5C 1.33(4) . ?
C4C C14C 1.39(4) . ?
C7C C8C 1.54(3) . ?
C8C C9C 1.25(3) . ?
C8C C17C 1.45(4) . ?
C11C C12C 1.34(3) . ?
C12C C13C 1.49(3) . ?
C12C C15C 1.48(4) . ?
C15C C16C 1.31(4) . ?
C16C C17C 1.36(4) . ?
N2D C9D 1.25(3) . ?
N2D C6D 1.36(4) . ?
N3D C7D 1.32(3) . ?
N3D C6D 1.49(4) . ?
N4D C10D 1.28(4) . ?
N4D C13D 1.31(4) . ?
N5D C10D 1.31(4) . ?
N5D C11D 1.34(4) . ?
N6D C15D 1.34(4) . ?
N6D C14D 1.28(3) . ?
N7D C14D 1.27(3) . ?
N7D C17D 1.41(4) . ?
N1D C1D 1.3900 . ?
N1D C5D 1.3900 . ?
C1D C2D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C4D C14D 1.47(3) . ?
C7D C8D 1.36(4) . ?
C8D C17D 1.34(4) . ?
C8D C9D 1.45(4) . ?
C11D C12D 1.45(4) . ?
C12D C13D 1.37(4) . ?
C12D C15D 1.42(4) . ?
C15D C16D 1.58(3) . ?
C16D C17D 1.55(3) . ?
N1E C1E 1.3900 . ?
N1E C5E 1.3900 . ?
C1E C2E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E C14E 1.48(5) . ?
N2E C9E 1.15(7) . ?
N2E C6E 1.56(6) . ?
C6E N3E 1.16(5) . ?
N3E C7E 1.23(6) . ?
C7E C8E 1.60(7) . ?
C8E C9E 1.27(8) . ?
C8E C17E 1.440(19) . ?
N4E C10E 1.3900 . ?
N4E C13E 1.3900 . ?
C10E N5E 1.3900 . ?
N5E C11E 1.3900 . ?
C11E C12E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E C15E 1.35(6) . ?
N6E C17E 1.39(6) . ?
N6E C14E 1.35(5) . ?
C14E N7E 1.35(6) . ?
N7E C15E 1.12(7) . ?
C15E C16E 1.47(5) . ?
C16E C17E 1.48(5) . ?
N1F C1F 1.3900 . ?
N1F C5F 1.3900 . ?
C1F C2F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C4F C14F 1.43(4) . ?
N2F C6F 1.44(7) . ?
N2F C9F 1.39(6) . ?
C6F N3F 1.32(7) . ?
N3F C7F 1.29(6) . ?
C7F C8F 1.46(8) . ?
C8F C9F 1.35(7) . ?
C8F C17F 1.45(7) . ?
N4F C10F 1.3900 . ?
N4F C13F 1.3900 . ?
C10F N5F 1.3900 . ?
N5F C11F 1.3900 . ?
C11F C12F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F C15F 1.42(3) . ?
N6F C14F 1.3900 . ?
N6F C17F 1.3900 . ?
C14F N7F 1.3900 . ?
N7F C15F 1.3900 . ?
C15F C16F 1.3900 . ?
C16F C17F 1.3900 . ?
N1G C1G 1.3900 . ?
N1G C5G 1.3900 . ?
C1G C2G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C4G C14G 1.38(3) . ?
N2G C6G 1.3900 . ?
N2G C9G 1.3900 . ?
N2G Pd11 2.06(2) 3_775 ?
C6G N3G 1.3900 . ?
N3G C7G 1.3900 . ?
C7G C8G 1.3900 . ?
C8G C9G 1.3900 . ?
C8G C17G 1.42(3) . ?
N4G C10G 1.3900 . ?
N4G C13G 1.3900 . ?
C10G N5G 1.3900 . ?
N5G C11G 1.3900 . ?
C11G C12G 1.3900 . ?
C12G C13G 1.3900 . ?
C12G C15G 1.456(11) . ?
N6G C14G 1.3900 . ?
N6G C17G 1.3900 . ?
C14G N7G 1.3900 . ?
N7G C15G 1.3900 . ?
C15G C16G 1.3900 . ?
C16G C17G 1.3900 . ?
N1H C1H 1.3900 . ?
N1H C5H 1.3900 . ?
C1H C2H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C14H 1.28(4) . ?
C4H C5H 1.3900 . ?
N2H C6H 1.3900 . ?
N2H C9H 1.3900 . ?
C6H N3H 1.3900 . ?
N3H C7H 1.3900 . ?
C7H C8H 1.3900 . ?
C8H C17H 1.31(3) . ?
C8H C9H 1.3900 . ?
N4H C10H 1.3900 . ?
N4H C13H 1.3900 . ?
N4H Pd19 1.99(2) 3_775 ?
C10H N5H 1.3900 . ?
N5H C11H 1.3900 . ?
C11H C12H 1.3900 . ?
C12H C13H 1.3900 . ?
C12H C15H 1.47(3) . ?
N6H C14H 1.3900 . ?
N6H C17H 1.3900 . ?
C14H N7H 1.3900 . ?
N7H C15H 1.3900 . ?
C15H C16H 1.3900 . ?
C16H C17H 1.3900 . ?
N11 C11 1.42(2) . ?
C11 C12 1.36(2) . ?
C12 N12 1.51(2) . ?
N21 C21 1.505(19) . ?
C21 C22 1.47(6) . ?
C22 N22 1.49(5) . ?
N31 C31 1.479(19) . ?
C31 C32 1.528(19) . ?
C32 N32 1.495(19) . ?
N41 C41 1.62(6) . ?
C41 C42 1.50(6) . ?
C42 N42 1.50(5) . ?
N51 C51 1.489(19) . ?
C51 C52 1.43(6) . ?
C52 N52 1.44(5) . ?
N61 C61 1.537(19) . ?
C61 C62 1.519(19) . ?
C62 N62 1.509(19) . ?
N71 C71 1.42(6) . ?
C71 C72 1.59(7) . ?
C72 N72 1.56(5) . ?
N81 C81 1.42(2) . ?
C81 C82 1.36(3) . ?
C82 N82 1.52(2) . ?
N91 C91 1.485(19) . ?
C91 C92 1.37(7) . ?
C92 N92 1.500(19) . ?
N101 C101 1.497(19) . ?
C101 C102 1.47(8) . ?
C102 N102 1.63(7) . ?
N111 C111 1.42(2) . ?
C111 C112 1.34(3) . ?
C112 N112 1.51(2) . ?
N121 C121 1.41(2) . ?
C121 C122 1.35(3) . ?
C122 N122 1.51(2) . ?
N131 C131 1.41(2) . ?
C131 C132 1.35(3) . ?
C132 N132 1.52(2) . ?
N141 C141 1.42(2) . ?
C141 C142 1.35(3) . ?
C142 N142 1.52(2) . ?
N151 C151 1.42(2) . ?
C151 C152 1.36(3) . ?
C152 N152 1.52(2) . ?
N161 C161 1.42(2) . ?
C161 C162 1.35(3) . ?
C162 N162 1.51(2) . ?
N171 C171 1.42(3) . ?
C171 C172 1.36(3) . ?
C172 N172 1.51(2) . ?
N181 C181 1.42(2) . ?
C181 C182 1.36(3) . ?
C182 N182 1.51(2) . ?
N191 C191 1.42(2) . ?
C191 C192 1.36(3) . ?
C192 N192 1.51(2) . ?
N201 C201 1.42(2) . ?
C201 C202 1.36(3) . ?
C202 N202 1.51(2) . ?
Si1X O12X 1.89(4) . ?
Si1X O13X 1.89(4) . ?
Si1X O11X 1.89(4) . ?
Si1X C1X 1.897(18) . ?
C1X C2X 1.3900 . ?
C1X C6X 1.3900 . ?
C2X C3X 1.3900 . ?
C3X C4X 1.3900 . ?
C4X C5X 1.3900 . ?
C5X C6X 1.3900 . ?
C5X C10X 1.3900 . ?
C6X C7X 1.3900 . ?
C7X C8X 1.3900 . ?
C8X C9X 1.3900 . ?
C9X C10X 1.3900 . ?
Si1Y O12Y 1.79(6) . ?
Si1Y O13Y 1.80(6) . ?
Si1Y O11Y 1.80(6) . ?
Si1Y C1Y 1.97(7) . ?
C1Y C2Y 1.3900 . ?
C1Y C6Y 1.3900 . ?
C2Y C3Y 1.3900 . ?
C3Y C4Y 1.3900 . ?
C4Y C5Y 1.3900 . ?
C5Y C6Y 1.3900 . ?
C5Y C10Y 1.3900 . ?
C6Y C7Y 1.3900 . ?
C7Y C8Y 1.3900 . ?
C8Y C9Y 1.3900 . ?
C9Y C10Y 1.3900 . ?
Si1Z O11Z 1.60(3) . ?
Si1Z O12Z 1.61(3) . ?
Si1Z O13Z 1.60(3) . ?
N1N O2N 1.10(3) . ?
N1N O3N 1.28(4) . ?
N1N O4N 1.37(4) . ?
N5N O8N 1.254(17) . ?
N5N O7N 1.253(17) . ?
N5N O6N 1.262(17) . ?
N73N O74N 1.250(17) . ?
N73N O75N 1.261(17) . ?
N73N O76N 1.261(17) . ?
N9N O11N 1.255(17) . ?
N9N O10N 1.259(17) . ?
N9N O12N 1.257(17) . ?
N13N O16N 1.17(6) . ?
N13N O14N 1.21(6) . ?
N13N O15N 1.35(6) . ?
N17N O20N 1.239(16) . ?
N17N O18N 1.247(16) . ?
N17N O19N 1.274(16) . ?
N25N O27N 1.244(15) . ?
N25N O28N 1.261(15) . ?
N25N O26N 1.270(15) . ?
N29N O32N 1.16(4) . ?
N29N O30N 1.21(4) . ?
N29N O31N 1.32(4) . ?
N33N O35N 1.260(17) . ?
N33N O34N 1.255(17) . ?
N33N O36N 1.256(17) . ?
N37N O40N 1.246(17) . ?
N37N O39N 1.247(17) . ?
N37N O38N 1.266(17) . ?
N41N O44N 1.247(17) . ?
N41N O43N 1.252(17) . ?
N41N O42N 1.262(17) . ?
N89N O90N 1.252(17) . ?
N89N O92N 1.258(17) . ?
N89N O91N 1.264(17) . ?
N45N O46N 1.17(3) . ?
N45N O48N 1.25(5) . ?
N45N O47N 1.38(4) . ?
N49N O52N 1.251(17) . ?
N49N O51N 1.274(18) . ?
N49N O50N 1.304(18) . ?
N53N O55N 1.09(5) . ?
N53N O56N 1.30(6) . ?
N53N O54N 1.46(6) . ?
N53M O54M 1.257(17) . ?
N53M O55M 1.256(17) . ?
N53M O56M 1.261(17) . ?
N57N O59N 1.16(6) . ?
N57N O57N 1.10(5) . ?
N57N O58N 1.36(6) . ?
N57N O60N 1.68(7) . ?
O57N O58N 1.90(7) . ?
N61N O62N 1.251(16) . ?
N61N O64N 1.254(16) . ?
N61N O63N 1.260(16) . ?
N65N O67N 1.250(17) . ?
N65N O66N 1.257(17) . ?
N65N O68N 1.265(17) . ?
N69N O72N 1.256(17) . ?
N69N O71N 1.253(17) . ?
N69N O70N 1.254(17) . ?
N81N O82N 1.254(17) . ?
N81N O84N 1.253(17) . ?
N81N O83N 1.263(17) . ?
N85N O87N 1.252(17) . ?
N85N O86N 1.257(17) . ?
N85N O88N 1.259(17) . ?
N1M O2M 1.251(17) . ?
N1M O3M 1.256(17) . ?
N1M O4M 1.264(17) . ?
N25M O27M 1.254(17) . ?
N25M O26M 1.257(17) . ?
N25M O28M 1.264(17) . ?
N17M O19M 1.254(17) . ?
N17M O18M 1.256(17) . ?
N17M O20M 1.268(17) . ?
N5M O8M 1.16(10) . ?
N5M O6M 1.34(9) . ?
N5M O7M 1.56(10) . ?
N9M O11M 1.246(17) . ?
N9M O10M 1.246(17) . ?
N9M O12M 1.270(17) . ?
N13M O14M 1.237(17) . ?
N13M O16M 1.262(17) . ?
N13M O15M 1.268(17) . ?
N21M O23M 1.247(16) . ?
N21M O24M 1.252(17) . ?
N21M O22M 1.274(17) . ?
N29M O32M 1.239(17) . ?
N29M O30M 1.262(17) . ?
N29M O31M 1.258(17) . ?

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
N11 Pd1 N1D 173.5(9) . . ?
N11 Pd1 N1A 91.4(8) . . ?
N1D Pd1 N1A 94.3(8) . . ?
N11 Pd1 N12 83.5(8) . . ?
N1D Pd1 N12 90.8(9) . . ?
N1A Pd1 N12 175.0(8) . . ?
N22 Pd2 N21 87.1(11) . . ?
N22 Pd2 N2D 89.7(9) . . ?
N21 Pd2 N2D 176.3(12) . . ?
N22 Pd2 N5A 176.9(9) . . ?
N21 Pd2 N5A 90.6(11) . . ?
N2D Pd2 N5A 92.6(9) . . ?
N31 Pd3 N5C 93.3(12) . . ?
N31 Pd3 N3D 172.8(12) . . ?
N5C Pd3 N3D 90.2(10) . . ?
N31 Pd3 N32 83.9(12) . . ?
N5C Pd3 N32 173.5(11) . . ?
N3D Pd3 N32 92.0(10) . . ?
N42 Pd4 N41 83.5(14) . . ?
N42 Pd4 N4D 176.4(12) . . ?
N41 Pd4 N4D 92.9(13) . . ?
N42 Pd4 N4B 90.7(12) . 3_667 ?
N41 Pd4 N4B 173.8(13) . 3_667 ?
N4D Pd4 N4B 92.8(10) . 3_667 ?
N52 Pd5 N51 79.6(13) . . ?
N52 Pd5 N4C 94.9(13) . . ?
N51 Pd5 N4C 174.3(10) . . ?
N52 Pd5 N2B 173.4(14) . . ?
N51 Pd5 N2B 94.9(10) . . ?
N4C Pd5 N2B 90.5(9) . . ?
N2A Pd6 N62 89.7(11) 3_667 . ?
N2A Pd6 N61 170.3(10) 3_667 . ?
N62 Pd6 N61 82.6(11) . . ?
N2A Pd6 N2C 93.9(9) 3_667 . ?
N62 Pd6 N2C 176.3(11) . . ?
N61 Pd6 N2C 93.8(10) . . ?
N72 Pd7 N5B 92.3(14) . . ?
N72 Pd7 N71 85.9(15) . . ?
N5B Pd7 N71 177.0(12) . . ?
N72 Pd7 N3A 174.5(14) . . ?
N5B Pd7 N3A 91.0(9) . . ?
N71 Pd7 N3A 91.0(11) . . ?
N82 Pd8 N3B 90.8(11) . . ?
N82 Pd8 N81 82.1(11) . . ?
N3B Pd8 N81 172.3(12) . . ?
N82 Pd8 N4A 176.2(11) . . ?
N3B Pd8 N4A 92.2(9) . . ?
N81 Pd8 N4A 94.7(11) . . ?
N3C Pd9 N5D 91.4(10) . . ?
N3C Pd9 N92 91.3(12) . . ?
N5D Pd9 N92 177.3(13) . . ?
N3C Pd9 N91 175.9(10) . . ?
N5D Pd9 N91 92.7(11) . . ?
N92 Pd9 N91 84.6(13) . . ?
N101 Pd10 N1F 100.3(18) . . ?
N101 Pd10 N1G 171.9(19) . . ?
N1F Pd10 N1G 85.8(13) . . ?
N101 Pd10 N102 84(2) . . ?
N1F Pd10 N102 175.0(18) . . ?
N1G Pd10 N102 89.9(16) . . ?
N111 Pd11 N112 84.8(14) . . ?
N111 Pd11 N2E 98.2(17) . . ?
N112 Pd11 N2E 171.0(18) . . ?
N111 Pd11 N2G 171.3(15) . 3_775 ?
N112 Pd11 N2G 87.2(14) . 3_775 ?
N2E Pd11 N2G 90.2(14) . 3_775 ?
N121 Pd12 N1C 177.9(12) . . ?
N121 Pd12 N1B 97.6(11) . . ?
N1C Pd12 N1B 84.5(9) . . ?
N121 Pd12 N122 81.6(10) . . ?
N1C Pd12 N122 96.4(10) . . ?
N1B Pd12 N122 178.3(11) . . ?
N132 Pd13 N3G 90.1(13) . . ?
N132 Pd13 N131 84.3(11) . . ?
N3G Pd13 N131 173.1(13) . . ?
N132 Pd13 N5H 176.1(16) . . ?
N3G Pd13 N5H 91.4(11) . . ?
N131 Pd13 N5H 94.0(12) . . ?
N142 Pd14 N141 81.2(14) . . ?
N142 Pd14 N4E 91.4(14) . . ?
N141 Pd14 N4E 172.4(17) . . ?
N142 Pd14 N2H 169.0(14) . . ?
N141 Pd14 N2H 88.7(15) . . ?
N4E Pd14 N2H 98.5(13) . . ?
N152 Pd15 N5F 89.4(14) . . ?
N152 Pd15 N151 83.7(14) . . ?
N5F Pd15 N151 171.8(16) . . ?
N152 Pd15 N3E 177.3(18) . . ?
N5F Pd15 N3E 92.7(15) . . ?
N151 Pd15 N3E 94.4(17) . . ?
N5E Pd16 N161 97.1(15) . . ?
N5E Pd16 N162 175.6(16) . . ?
N161 Pd16 N162 80.6(13) . . ?
N5E Pd16 N3F 91.2(16) . . ?
N161 Pd16 N3F 171.7(17) . . ?
N162 Pd16 N3F 91.1(16) . . ?
N171 Pd17 N172 86.8(17) . . ?
N171 Pd17 N4G 173(2) . . ?
N172 Pd17 N4G 89.5(17) . . ?
N171 Pd17 N2F 95.7(18) . . ?
N172 Pd17 N2F 177(2) . . ?
N4G Pd17 N2F 87.9(15) . . ?
N1E Pd18 N1H 89.1(16) . . ?
N1E Pd18 N182 90.2(17) . . ?
N1H Pd18 N182 178.8(19) . . ?
N1E Pd18 N181 172(2) . . ?
N1H Pd18 N181 98.2(19) . . ?
N182 Pd18 N181 82.5(17) . . ?
N191 Pd19 N4H 178.8(16) . 3_775 ?
N191 Pd19 N4F 92.0(14) . . ?
N4H Pd19 N4F 89.1(13) 3_775 . ?
N191 Pd19 N192 80.7(14) . . ?
N4H Pd19 N192 98.2(17) 3_775 . ?
N4F Pd19 N192 172.6(17) . . ?
N202 Pd20 N3H 167.1(17) . . ?
N202 Pd20 N201 84.0(13) . . ?
N3H Pd20 N201 95.2(15) . . ?
N202 Pd20 N5G 92.4(14) . . ?
N3H Pd20 N5G 88.2(14) . . ?
N201 Pd20 N5G 176.5(15) . . ?
C5A N1A C1A 120(2) . . ?
C5A N1A Pd1 120.2(17) . . ?
C1A N1A Pd1 118.9(19) . . ?
C6A N2A C9A 119(2) . . ?
C6A N2A Pd6 121.8(19) . 3_667 ?
C9A N2A Pd6 119.2(17) . 3_667 ?
C7A N3A C6A 123(3) . . ?
C7A N3A Pd7 123(2) . . ?
C6A N3A Pd7 112.6(18) . . ?
C10A N4A C13A 114(2) . . ?
C10A N4A Pd8 128.3(18) . . ?
C13A N4A Pd8 116.9(17) . . ?
C11A N5A C10A 117(2) . . ?
C11A N5A Pd2 122.8(19) . . ?
C10A N5A Pd2 118.2(18) . . ?
C2A C1A N1A 123(3) . . ?
C1A C2A C3A 117(3) . . ?
C4A C3A C2A 114(3) . . ?
C5A C4A C3A 127(3) . . ?
C5A C4A C14A 119(3) . . ?
C3A C4A C14A 114(3) . . ?
N1A C5A C4A 118(2) . . ?
N3A C6A N2A 116(3) . . ?
N3A C7A C8A 125(3) . . ?
C9A C8A C7A 114(3) . . ?
C9A C8A C17A 123(3) . . ?
C7A C8A C17A 123(3) . . ?
C8A C9A N2A 123(3) . . ?
N4A C10A N5A 130(3) . . ?
N5A C11A C12A 120(2) . . ?
C13A C12A C11A 116(3) . . ?
C13A C12A C15A 127(3) . . ?
C11A C12A C15A 117(2) . . ?
C12A C13A N4A 122(3) . . ?
C14A N6A C17A 120.0 . . ?
N6A C14A N7A 120.0 . . ?
N6A C14A C4A 122.0(17) . . ?
N7A C14A C4A 117.5(18) . . ?
C15A N7A C14A 120.0 . . ?
C16A C15A N7A 120.0 . . ?
C16A C15A C12A 120.0(15) . . ?
N7A C15A C12A 119.8(15) . . ?
C15A C16A C17A 120.0 . . ?
C16A C17A N6A 120.0 . . ?
C16A C17A C8A 126.8(17) . . ?
N6A C17A C8A 113.2(16) . . ?
C1B N1B C5B 122(3) . . ?
C1B N1B Pd12 116(2) . . ?
C5B N1B Pd12 123(2) . . ?
C9B N2B C6B 123(3) . . ?
C9B N2B Pd5 121(2) . . ?
C6B N2B Pd5 114.4(19) . . ?
C6B N3B C7B 112(2) . . ?
C6B N3B Pd8 123.7(19) . . ?
C7B N3B Pd8 124(2) . . ?
C13B N4B C10B 121(3) . . ?
C13B N4B Pd4 124(2) . 3_667 ?
C10B N4B Pd4 115.7(19) . 3_667 ?
C11B N5B C10B 118(3) . . ?
C11B N5B Pd7 125(2) . . ?
C10B N5B Pd7 116.2(19) . . ?
C14B N6B C17B 113(3) . . ?
C15B N7B C14B 118(3) . . ?
N1B C1B C2B 115(3) . . ?
C3B C2B C1B 117(4) . . ?
C4B C3B C2B 120(4) . . ?
C3B C4B C5B 117(3) . . ?
C3B C4B C14B 118(3) . . ?
C5B C4B C14B 125(3) . . ?
C4B C5B N1B 129(3) . . ?
N2B C6B N3B 122(3) . . ?
C8B C7B N3B 126(3) . . ?
C7B C8B C17B 124(3) . . ?
C7B C8B C9B 116(3) . . ?
C17B C8B C9B 120(2) . . ?
N2B C9B C8B 120(3) . . ?
N5B C10B N4B 113(2) . . ?
N5B C11B C12B 133(3) . . ?
C13B C12B C11B 112(3) . . ?
C13B C12B C15B 111(3) . . ?
C11B C12B C15B 136(3) . . ?
C12B C13B N4B 122(3) . . ?
N7B C14B N6B 128(3) . . ?
N7B C14B C4B 113(3) . . ?
N6B C14B C4B 118(3) . . ?
N7B C15B C16B 123(3) . . ?
N7B C15B C12B 125(3) . . ?
C16B C15B C12B 111(3) . . ?
C17B C16B C15B 115(3) . . ?
N6B C17B C8B 114(3) . . ?
N6B C17B C16B 124(3) . . ?
C8B C17B C16B 123(3) . . ?
C1C N1C C5C 115(3) . . ?
C1C N1C Pd12 125(2) . . ?
C5C N1C Pd12 118.6(19) . . ?
C6C N2C C9C 119(2) . . ?
C6C N2C Pd6 121.8(19) . . ?
C9C N2C Pd6 118.7(18) . . ?
C6C N3C C7C 123(2) . . ?
C6C N3C Pd9 116.7(18) . . ?
C7C N3C Pd9 120.0(16) . . ?
C10C N4C C13C 123(3) . . ?
C10C N4C Pd5 116(2) . . ?
C13C N4C Pd5 120.2(19) . . ?
C11C N5C C10C 114(2) . . ?
C11C N5C Pd3 124.8(18) . . ?
C10C N5C Pd3 121(2) . . ?
C14C N6C C15C 116(2) . . ?
C17C N7C C14C 121(3) . . ?
N1C C1C C2C 131(3) . . ?
C3C C2C C1C 117(3) . . ?
C2C C3C C4C 118(3) . . ?
C5C C4C C14C 123(3) . . ?
C5C C4C C3C 117(3) . . ?
C14C C4C C3C 120(2) . . ?
C4C C5C N1C 121(3) . . ?
N3C C6C N2C 125(3) . . ?
N3C C7C C8C 109(2) . . ?
C9C C8C C17C 121(2) . . ?
C9C C8C C7C 126(2) . . ?
C17C C8C C7C 113(2) . . ?
C8C C9C N2C 117(2) . . ?
N4C C10C N5C 122(3) . . ?
C12C C11C N5C 126(2) . . ?
C11C C12C C13C 114(2) . . ?
C11C C12C C15C 121(2) . . ?
C13C C12C C15C 124(2) . . ?
N4C C13C C12C 121(2) . . ?
N6C C14C C4C 116(2) . . ?
N6C C14C N7C 120(2) . . ?
C4C C14C N7C 123(3) . . ?
C16C C15C N6C 121(2) . . ?
C16C C15C C12C 127(2) . . ?
N6C C15C C12C 111(2) . . ?
C15C C16C C17C 124(3) . . ?
N7C C17C C16C 118(3) . . ?
N7C C17C C8C 114(2) . . ?
C16C C17C C8C 129(2) . . ?
C9D N2D C6D 125(2) . . ?
C9D N2D Pd2 121.8(19) . . ?
C6D N2D Pd2 113.5(18) . . ?
C7D N3D C6D 111(2) . . ?
C7D N3D Pd3 130(2) . . ?
C6D N3D Pd3 118.8(17) . . ?
C10D N4D C13D 122(3) . . ?
C10D N4D Pd4 120(2) . . ?
C13D N4D Pd4 117(2) . . ?
C10D N5D C11D 116(3) . . ?
C10D N5D Pd9 125(2) . . ?
C11D N5D Pd9 119(2) . . ?
C15D N6D C14D 124(2) . . ?
C14D N7D C17D 121(2) . . ?
C1D N1D C5D 120.0 . . ?
C1D N1D Pd1 120.2(10) . . ?
C5D N1D Pd1 119.8(10) . . ?
N1D C1D C2D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D C14D 114.5(16) . . ?
C3D C4D C14D 125.4(16) . . ?
C4D C5D N1D 120.0 . . ?
N2D C6D N3D 118(2) . . ?
N3D C7D C8D 132(3) . . ?
C7D C8D C17D 127(3) . . ?
C7D C8D C9D 111(2) . . ?
C17D C8D C9D 122(2) . . ?
N2D C9D C8D 123(2) . . ?
N4D C10D N5D 126(3) . . ?
N5D C11D C12D 120(2) . . ?
C13D C12D C15D 115(2) . . ?
C13D C12D C11D 118(3) . . ?
C15D C12D C11D 127(2) . . ?
N4D C13D C12D 118(3) . . ?
N7D C14D N6D 128(3) . . ?
N7D C14D C4D 120(2) . . ?
N6D C14D C4D 112(2) . . ?
N6D C15D C12D 129(2) . . ?
N6D C15D C16D 116(2) . . ?
C12D C15D C16D 115(2) . . ?
C17D C16D C15D 112(2) . . ?
C8D C17D N7D 121(2) . . ?
C8D C17D C16D 122(2) . . ?
N7D C17D C16D 117(2) . . ?
C1E N1E C5E 120.0 . . ?
C1E N1E Pd18 120(2) . . ?
C5E N1E Pd18 119(2) . . ?
C2E C1E N1E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E C14E 119(3) . . ?
C3E C4E C14E 120(3) . . ?
C4E C5E N1E 120.0 . . ?
C9E N2E C6E 105(5) . . ?
C9E N2E Pd11 133(5) . . ?
C6E N2E Pd11 119(3) . . ?
N3E C6E N2E 122(4) . . ?
C6E N3E C7E 116(5) . . ?
C6E N3E Pd15 121(4) . . ?
C7E N3E Pd15 120(4) . . ?
N3E C7E C8E 130(5) . . ?
C9E C8E C7E 94(5) . . ?
C9E C8E C17E 142(6) . . ?
C7E C8E C17E 124(5) . . ?
C8E C9E N2E 149(8) . . ?
C10E N4E C13E 120.0 . . ?
C10E N4E Pd14 125.0(19) . . ?
C13E N4E Pd14 115.0(19) . . ?
N4E C10E N5E 120.0 . . ?
C11E N5E C10E 120.0 . . ?
C11E N5E Pd16 130.4(18) . . ?
C10E N5E Pd16 108.8(18) . . ?
N5E C11E C12E 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C13E C12E C15E 125(4) . . ?
C11E C12E C15E 115(4) . . ?
C12E C13E N4E 120.0 . . ?
C17E N6E C14E 119(4) . . ?
N7E C14E N6E 120(4) . . ?
N7E C14E C4E 127(4) . . ?
N6E C14E C4E 113(3) . . ?
C14E N7E C15E 130(6) . . ?
C16E C15E N7E 113(6) . . ?
C16E C15E C12E 124(5) . . ?
N7E C15E C12E 120(6) . . ?
C15E C16E C17E 122(5) . . ?
N6E C17E C16E 112(4) . . ?
N6E C17E C8E 114(5) . . ?
C16E C17E C8E 132(5) . . ?
C1F N1F C5F 120.0 . . ?
C1F N1F Pd10 126(2) . . ?
C5F N1F Pd10 111(2) . . ?
C2F C1F N1F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F C14F 127(4) . . ?
C3F C4F C14F 112(4) . . ?
C4F C5F N1F 120.0 . . ?
C6F N2F C9F 119(4) . . ?
C6F N2F Pd17 112(4) . . ?
C9F N2F Pd17 124(3) . . ?
N3F C6F N2F 111(5) . . ?
C6F N3F C7F 134(6) . . ?
C6F N3F Pd16 112(4) . . ?
C7F N3F Pd16 114(4) . . ?
N3F C7F C8F 111(5) . . ?
C9F C8F C17F 121(5) . . ?
C9F C8F C7F 120(6) . . ?
C17F C8F C7F 119(5) . . ?
C8F C9F N2F 120(5) . . ?
C10F N4F C13F 120.0 . . ?
C10F N4F Pd19 119.1(17) . . ?
C13F N4F Pd19 120.2(17) . . ?
N4F C10F N5F 120.0 . . ?
C11F N5F C10F 120.0 . . ?
C11F N5F Pd15 120.0(18) . . ?
C10F N5F Pd15 119.3(17) . . ?
C12F C11F N5F 120.0 . . ?
C11F C12F C13F 120.0 . . ?
C11F C12F C15F 115(3) . . ?
C13F C12F C15F 124(3) . . ?
C12F C13F N4F 120.0 . . ?
C14F N6F C17F 120.0 . . ?
N6F C14F N7F 120.0 . . ?
N6F C14F C4F 112(3) . . ?
N7F C14F C4F 128(3) . . ?
C15F N7F C14F 120.0 . . ?
C16F C15F N7F 120.0 . . ?
C16F C15F C12F 131(3) . . ?
N7F C15F C12F 108(3) . . ?
C15F C16F C17F 120.0 . . ?
C16F C17F N6F 120.0 . . ?
C16F C17F C8F 122(4) . . ?
N6F C17F C8F 118(4) . . ?
C1G N1G C5G 120.0 . . ?
C1G N1G Pd10 123.4(18) . . ?
C5G N1G Pd10 116.2(18) . . ?
N1G C1G C2G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G C14G 119(3) . . ?
C3G C4G C14G 121(3) . . ?
C4G C5G N1G 120.0 . . ?
C6G N2G C9G 120.0 . . ?
C6G N2G Pd11 120.9(15) . 3_775 ?
C9G N2G Pd11 118.8(16) . 3_775 ?
N2G C6G N3G 120.0 . . ?
C7G N3G C6G 120.0 . . ?
C7G N3G Pd13 124.1(16) . . ?
C6G N3G Pd13 115.5(16) . . ?
N3G C7G C8G 120.0 . . ?
C9G C8G C7G 120.0 . . ?
C9G C8G C17G 119(2) . . ?
C7G C8G C17G 120(2) . . ?
C8G C9G N2G 120.0 . . ?
C10G N4G C13G 120.0 . . ?
C10G N4G Pd17 120.8(18) . . ?
C13G N4G Pd17 118.7(18) . . ?
N5G C10G N4G 120.0 . . ?
C11G N5G C10G 120.0 . . ?
C11G N5G Pd20 124.6(18) . . ?
C10G N5G Pd20 114.3(18) . . ?
N5G C11G C12G 120.0 . . ?
C11G C12G C13G 120.0 . . ?
C11G C12G C15G 115(3) . . ?
C13G C12G C15G 125(3) . . ?
C12G C13G N4G 120.0 . . ?
C14G N6G C17G 120.0 . . ?
N7G C14G N6G 120.0 . . ?
N7G C14G C4G 122(3) . . ?
N6G C14G C4G 118(3) . . ?
C14G N7G C15G 120.0 . . ?
C16G C15G N7G 120.0 . . ?
C16G C15G C12G 130(3) . . ?
N7G C15G C12G 110(3) . . ?
C17G C16G C15G 120.0 . . ?
C16G C17G N6G 120.0 . . ?
C16G C17G C8G 119(2) . . ?
N6G C17G C8G 121(2) . . ?
C1H N1H C5H 120.0 . . ?
C1H N1H Pd18 121(2) . . ?
C5H N1H Pd18 118(2) . . ?
C2H C1H N1H 120.0 . . ?
C3H C2H C1H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C14H C4H C5H 130(4) . . ?
C14H C4H C3H 108(4) . . ?
C5H C4H C3H 120.0 . . ?
C4H C5H N1H 120.0 . . ?
C6H N2H C9H 120.0 . . ?
C6H N2H Pd14 117.6(19) . . ?
C9H N2H Pd14 122.3(19) . . ?
N3H C6H N2H 120.0 . . ?
C7H N3H C6H 120.0 . . ?
C7H N3H Pd20 127(2) . . ?
C6H N3H Pd20 112(2) . . ?
N3H C7H C8H 120.0 . . ?
C17H C8H C7H 117(3) . . ?
C17H C8H C9H 123(3) . . ?
C7H C8H C9H 120.0 . . ?
C8H C9H N2H 120.0 . . ?
C10H N4H C13H 120.0 . . ?
C10H N4H Pd19 118.4(19) . 3_775 ?
C13H N4H Pd19 119(2) . 3_775 ?
N5H C10H N4H 120.0 . . ?
C10H N5H C11H 120.0 . . ?
C10H N5H Pd13 121.6(16) . . ?
C11H N5H Pd13 117.3(16) . . ?
N5H C11H C12H 120.0 . . ?
C13H C12H C11H 120.0 . . ?
C13H C12H C15H 121(3) . . ?
C11H C12H C15H 118(3) . . ?
C12H C13H N4H 120.0 . . ?
C14H N6H C17H 120.0 . . ?
C4H C14H N7H 129(4) . . ?
C4H C14H N6H 109(4) . . ?
N7H C14H N6H 120.0 . . ?
C14H N7H C15H 120.0 . . ?
N7H C15H C16H 120.0 . . ?
N7H C15H C12H 113(3) . . ?
C16H C15H C12H 126(3) . . ?
C17H C16H C15H 120.0 . . ?
C8H C17H C16H 126(3) . . ?
C8H C17H N6H 114(3) . . ?
C16H C17H N6H 120.0 . . ?
C11 N11 Pd1 107.3(14) . . ?
C12 C11 N11 114(2) . . ?
C11 C12 N12 107(2) . . ?
C12 N12 Pd1 105.4(15) . . ?
C21 N21 Pd2 101(3) . . ?
C22 C21 N21 116(4) . . ?
C21 C22 N22 106(4) . . ?
C22 N22 Pd2 108(2) . . ?
C31 N31 Pd3 108(3) . . ?
N31 C31 C32 112(4) . . ?
N32 C32 C31 101(3) . . ?
C32 N32 Pd3 116(3) . . ?
C41 N41 Pd4 110(3) . . ?
C42 C41 N41 100(4) . . ?
C41 C42 N42 119(4) . . ?
C42 N42 Pd4 108(2) . . ?
C51 N51 Pd5 112(3) . . ?
C52 C51 N51 116(4) . . ?
C51 C52 N52 106(4) . . ?
C52 N52 Pd5 119(3) . . ?
C61 N61 Pd6 106(2) . . ?
C62 C61 N61 108(3) . . ?
C61 C62 N62 101(3) . . ?
C62 N62 Pd6 114(3) . . ?
C71 N71 Pd7 109(3) . . ?
N71 C71 C72 112(5) . . ?
N72 C72 C71 104(4) . . ?
C72 N72 Pd7 108(3) . . ?
C81 N81 Pd8 109(2) . . ?
C82 C81 N81 119(3) . . ?
C81 C82 N82 108(2) . . ?
C82 N82 Pd8 114.7(18) . . ?
C91 N91 Pd9 113(3) . . ?
C92 C91 N91 108(5) . . ?
C91 C92 N92 124(5) . . ?
C92 N92 Pd9 106(3) . . ?
C101 N101 Pd10 114(4) . . ?
C102 C101 N101 98(5) . . ?
C101 C102 N102 106(5) . . ?
C102 N102 Pd10 103(3) . . ?
C111 N111 Pd11 112(2) . . ?
C112 C111 N111 120(3) . . ?
C111 C112 N112 110(2) . . ?
C112 N112 Pd11 108(2) . . ?
C121 N121 Pd12 112.4(19) . . ?
C122 C121 N121 120(3) . . ?
C121 C122 N122 112(2) . . ?
C122 N122 Pd12 108.7(17) . . ?
C131 N131 Pd13 104(2) . . ?
C132 C131 N131 119(3) . . ?
C131 C132 N132 108(2) . . ?
C132 N132 Pd13 109.3(18) . . ?
C141 N141 Pd14 107(2) . . ?
C142 C141 N141 115(3) . . ?
C141 C142 N142 108(3) . . ?
C142 N142 Pd14 109(2) . . ?
C151 N151 Pd15 108(2) . . ?
C152 C151 N151 116(3) . . ?
C151 C152 N152 107(2) . . ?
C152 N152 Pd15 107(2) . . ?
C161 N161 Pd16 112(2) . . ?
C162 C161 N161 117(3) . . ?
C161 C162 N162 111(2) . . ?
C162 N162 Pd16 107(2) . . ?
C171 N171 Pd17 104(3) . . ?
C172 C171 N171 116(3) . . ?
C171 C172 N172 109(3) . . ?
C172 N172 Pd17 111(2) . . ?
C181 N181 Pd18 102(3) . . ?
C182 C181 N181 115(3) . . ?
N182 C182 C181 108(3) . . ?
C182 N182 Pd18 111(2) . . ?
C191 N191 Pd19 109(2) . . ?
C192 C191 N191 116(3) . . ?
C191 C192 N192 108(3) . . ?
C192 N192 Pd19 106(3) . . ?
C201 N201 Pd20 106(2) . . ?
C202 C201 N201 117(3) . . ?
C201 C202 N202 108(3) . . ?
C202 N202 Pd20 110(2) . . ?
O12X Si1X O13X 99.0(19) . . ?
O12X Si1X O11X 98.9(19) . . ?
O13X Si1X O11X 99.1(19) . . ?
O12X Si1X C1X 107(3) . . ?
O13X Si1X C1X 133(3) . . ?
O11X Si1X C1X 115(3) . . ?
C2X C1X C6X 120.0 . . ?
C2X C1X Si1X 112.1(16) . . ?
C6X C1X Si1X 127.2(16) . . ?
C1X C2X C3X 120.0 . . ?
C2X C3X C4X 120.0 . . ?
C5X C4X C3X 120.0 . . ?
C6X C5X C4X 120.0 . . ?
C6X C5X C10X 120.0 . . ?
C4X C5X C10X 120.0 . . ?
C5X C6X C7X 120.0 . . ?
C5X C6X C1X 120.0 . . ?
C7X C6X C1X 120.0 . . ?
C6X C7X C8X 120.0 . . ?
C9X C8X C7X 120.0 . . ?
C10X C9X C8X 120.0 . . ?
C9X C10X C5X 120.0 . . ?
O12Y Si1Y O13Y 103(3) . . ?
O12Y Si1Y O11Y 103(3) . . ?
O13Y Si1Y O11Y 102(3) . . ?
O12Y Si1Y C1Y 116(3) . . ?
O13Y Si1Y C1Y 115(3) . . ?
O11Y Si1Y C1Y 116(3) . . ?
C2Y C1Y C6Y 120.0 . . ?
C2Y C1Y Si1Y 116(3) . . ?
C6Y C1Y Si1Y 123(3) . . ?
C1Y C2Y C3Y 120.0 . . ?
C4Y C3Y C2Y 120.0 . . ?
C5Y C4Y C3Y 120.0 . . ?
C4Y C5Y C6Y 120.0 . . ?
C4Y C5Y C10Y 120.0 . . ?
C6Y C5Y C10Y 120.0 . . ?
C7Y C6Y C5Y 120.0 . . ?
C7Y C6Y C1Y 120.0 . . ?
C5Y C6Y C1Y 120.0 . . ?
C8Y C7Y C6Y 120.0 . . ?
C9Y C8Y C7Y 120.0 . . ?
C8Y C9Y C10Y 120.0 . . ?
C9Y C10Y C5Y 120.0 . . ?
O11Z Si1Z O12Z 108.4(15) . . ?
O11Z Si1Z O13Z 109.1(16) . . ?
O12Z Si1Z O13Z 108.7(15) . . ?
O2N N1N O3N 129(3) . . ?
O2N N1N O4N 122(3) . . ?
O3N N1N O4N 108(3) . . ?
O8N N5N O7N 119.8(19) . . ?
O8N N5N O6N 120.7(19) . . ?
O7N N5N O6N 119.5(19) . . ?
O74N N73N O75N 119.9(19) . . ?
O74N N73N O76N 120.8(19) . . ?
O75N N73N O76N 119.3(19) . . ?
O11N N9N O10N 120.1(19) . . ?
O11N N9N O12N 121(2) . . ?
O10N N9N O12N 119.3(19) . . ?
O16N N13N O14N 133(7) . . ?
O16N N13N O15N 114(6) . . ?
O14N N13N O15N 112(6) . . ?
O20N N17N O18N 119.8(18) . . ?
O20N N17N O19N 120.6(18) . . ?
O18N N17N O19N 119.3(17) . . ?
O27N N25N O28N 123.1(17) . . ?
O27N N25N O26N 118.1(16) . . ?
O28N N25N O26N 118.1(15) . . ?
O32N N29N O30N 125(4) . . ?
O32N N29N O31N 118(3) . . ?
O30N N29N O31N 117(3) . . ?
O35N N33N O34N 118.9(19) . . ?
O35N N33N O36N 120.1(19) . . ?
O34N N33N O36N 121.0(19) . . ?
O40N N37N O39N 120.5(19) . . ?
O40N N37N O38N 119.3(19) . . ?
O39N N37N O38N 120.2(19) . . ?
O44N N41N O43N 122(2) . . ?
O44N N41N O42N 119.1(19) . . ?
O43N N41N O42N 118.8(19) . . ?
O90N N89N O92N 121.0(19) . . ?
O90N N89N O91N 120.3(19) . . ?
O92N N89N O91N 118.7(19) . . ?
O46N N45N O48N 118(3) . . ?
O46N N45N O47N 125(3) . . ?
O48N N45N O47N 116(3) . . ?
O52N N49N O51N 119(2) . . ?
O52N N49N O50N 118(2) . . ?
O51N N49N O50N 115(2) . . ?
O55N N53N O56N 127(5) . . ?
O55N N53N O54N 123(5) . . ?
O56N N53N O54N 109(5) . . ?
O54M N53M O55M 121(2) . . ?
O54M N53M O56M 119.5(19) . . ?
O55M N53M O56M 119.8(19) . . ?
O59N N57N O57N 158(6) . . ?
O59N N57N O58N 101(5) . . ?
O57N N57N O58N 101(5) . . ?
O57N N57N O60N 82(4) . . ?
O58N N57N O60N 158(4) . . ?
N57N O57N O58N 44(3) . . ?
N57N O58N O57N 35(3) . . ?
O62N N61N O64N 120.2(18) . . ?
O62N N61N O63N 120.4(18) . . ?
O64N N61N O63N 119.3(18) . . ?
O67N N65N O66N 120.5(19) . . ?
O67N N65N O68N 120.2(19) . . ?
O66N N65N O68N 119.2(19) . . ?
O72N N69N O71N 119.5(19) . . ?
O72N N69N O70N 120(2) . . ?
O71N N69N O70N 120(2) . . ?
O82N N81N O84N 120(2) . . ?
O82N N81N O83N 120.2(19) . . ?
O84N N81N O83N 119.4(19) . . ?
O87N N85N O86N 120.1(19) . . ?
O87N N85N O88N 120.0(19) . . ?
O86N N85N O88N 119.9(19) . . ?
O2M N1M O3M 121.2(19) . . ?
O2M N1M O4M 120.5(19) . . ?
O3M N1M O4M 118.4(19) . . ?
O27M N25M O26M 121(2) . . ?
O27M N25M O28M 119.6(19) . . ?
O26M N25M O28M 119.4(19) . . ?
O19M N17M O18M 120.4(19) . . ?
O19M N17M O20M 119.3(19) . . ?
O18M N17M O20M 120.3(19) . . ?
O8M N5M O6M 104(9) . . ?
O8M N5M O7M 158(10) . . ?
O6M N5M O7M 89(7) . . ?
O11M N9M O10M 121.4(19) . . ?
O11M N9M O12M 119.2(19) . . ?
O10M N9M O12M 119.4(19) . . ?
O14M N13M O16M 121.2(19) . . ?
O14M N13M O15M 120.3(19) . . ?
O16M N13M O15M 118.4(19) . . ?
O23M N21M O24M 122.0(19) . . ?
O23M N21M O22M 119.1(18) . . ?
O24M N21M O22M 118.9(19) . . ?
O32M N29M O30M 120.1(19) . . ?
O32M N29M O31M 121.0(19) . . ?
O30M N29M O31M 118.9(19) . . ?

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
C5A N1A C1A C2A -6(5) . . . . ?
Pd1 N1A C1A C2A -175(3) . . . . ?
N1A C1A C2A C3A 5(5) . . . . ?
C1A C2A C3A C4A -6(4) . . . . ?
C2A C3A C4A C5A 10(5) . . . . ?
C2A C3A C4A C14A -174(3) . . . . ?
C1A N1A C5A C4A 8(4) . . . . ?
Pd1 N1A C5A C4A 177(2) . . . . ?
C3A C4A C5A N1A -10(5) . . . . ?
C14A C4A C5A N1A 174(2) . . . . ?
C7A N3A C6A N2A 1(4) . . . . ?
Pd7 N3A C6A N2A 169(2) . . . . ?
C9A N2A C6A N3A -2(4) . . . . ?
Pd6 N2A C6A N3A -175.4(18) 3_667 . . . ?
C6A N3A C7A C8A 0(5) . . . . ?
Pd7 N3A C7A C8A -167(3) . . . . ?
N3A C7A C8A C9A -1(5) . . . . ?
N3A C7A C8A C17A 175(3) . . . . ?
C7A C8A C9A N2A -1(4) . . . . ?
C17A C8A C9A N2A -176(3) . . . . ?
C6A N2A C9A C8A 2(4) . . . . ?
Pd6 N2A C9A C8A 175(2) 3_667 . . . ?
C13A N4A C10A N5A -11(4) . . . . ?
Pd8 N4A C10A N5A -179(2) . . . . ?
C11A N5A C10A N4A 11(4) . . . . ?
Pd2 N5A C10A N4A 174(2) . . . . ?
C10A N5A C11A C12A -7(4) . . . . ?
Pd2 N5A C11A C12A -168(2) . . . . ?
N5A C11A C12A C13A 4(4) . . . . ?
N5A C11A C12A C15A -175(2) . . . . ?
C11A C12A C13A N4A -3(4) . . . . ?
C15A C12A C13A N4A 175(2) . . . . ?
C10A N4A C13A C12A 6(4) . . . . ?
Pd8 N4A C13A C12A 176(2) . . . . ?
C17A N6A C14A N7A 0.0 . . . . ?
C17A N6A C14A C4A -171(2) . . . . ?
C5A C4A C14A N6A 172(2) . . . . ?
C3A C4A C14A N6A -4(3) . . . . ?
C5A C4A C14A N7A 1(4) . . . . ?
C3A C4A C14A N7A -175(2) . . . . ?
N6A C14A N7A C15A 0.0 . . . . ?
C4A C14A N7A C15A 171(2) . . . . ?
C14A N7A C15A C16A 0.0 . . . . ?
C14A N7A C15A C12A -175(2) . . . . ?
C13A C12A C15A C16A 1(4) . . . . ?
C11A C12A C15A C16A 179.0(19) . . . . ?
C13A C12A C15A N7A 176(2) . . . . ?
C11A C12A C15A N7A -6(3) . . . . ?
N7A C15A C16A C17A 0.0 . . . . ?
C12A C15A C16A C17A 175(2) . . . . ?
C15A C16A C17A N6A 0.0 . . . . ?
C15A C16A C17A C8A 180(2) . . . . ?
C14A N6A C17A C16A 0.0 . . . . ?
C14A N6A C17A C8A -180(2) . . . . ?
C9A C8A C17A C16A 173(2) . . . . ?
C7A C8A C17A C16A -2(4) . . . . ?
C9A C8A C17A N6A -7(4) . . . . ?
C7A C8A C17A N6A 178(3) . . . . ?
C5B N1B C1B C2B -6(5) . . . . ?
Pd12 N1B C1B C2B 173(3) . . . . ?
N1B C1B C2B C3B 8(5) . . . . ?
C1B C2B C3B C4B -10(6) . . . . ?
C2B C3B C4B C5B 8(5) . . . . ?
C2B C3B C4B C14B -173(3) . . . . ?
C3B C4B C5B N1B -5(5) . . . . ?
C14B C4B C5B N1B 176(3) . . . . ?
C1B N1B C5B C4B 4(5) . . . . ?
Pd12 N1B C5B C4B -175(3) . . . . ?
C9B N2B C6B N3B -13(4) . . . . ?
Pd5 N2B C6B N3B -175.3(18) . . . . ?
C7B N3B C6B N2B 5(4) . . . . ?
Pd8 N3B C6B N2B -178.0(19) . . . . ?
C6B N3B C7B C8B 3(4) . . . . ?
Pd8 N3B C7B C8B -174(3) . . . . ?
N3B C7B C8B C17B 176(3) . . . . ?
N3B C7B C8B C9B -3(5) . . . . ?
C6B N2B C9B C8B 13(4) . . . . ?
Pd5 N2B C9B C8B 173.6(18) . . . . ?
C7B C8B C9B N2B -5(4) . . . . ?
C17B C8B C9B N2B 176(3) . . . . ?
C11B N5B C10B N4B -2(4) . . . . ?
Pd7 N5B C10B N4B -172.6(17) . . . . ?
C13B N4B C10B N5B -4(4) . . . . ?
Pd4 N4B C10B N5B 176.3(18) 3_667 . . . ?
C10B N5B C11B C12B 6(5) . . . . ?
Pd7 N5B C11B C12B 175(3) . . . . ?
N5B C11B C12B C13B -2(5) . . . . ?
N5B C11B C12B C15B -173(3) . . . . ?
C11B C12B C13B N4B -5(4) . . . . ?
C15B C12B C13B N4B 168(3) . . . . ?
C10B N4B C13B C12B 8(4) . . . . ?
Pd4 N4B C13B C12B -172(2) 3_667 . . . ?
C15B N7B C14B N6B 4(5) . . . . ?
C15B N7B C14B C4B 172(2) . . . . ?
C17B N6B C14B N7B -6(4) . . . . ?
C17B N6B C14B C4B -173(3) . . . . ?
C3B C4B C14B N7B 10(4) . . . . ?
C5B C4B C14B N7B -171(3) . . . . ?
C3B C4B C14B N6B 179(3) . . . . ?
C5B C4B C14B N6B -3(5) . . . . ?
C14B N7B C15B C16B 2(4) . . . . ?
C14B N7B C15B C12B 176(3) . . . . ?
C13B C12B C15B N7B 6(4) . . . . ?
C11B C12B C15B N7B 177(3) . . . . ?
C13B C12B C15B C16B -180(3) . . . . ?
C11B C12B C15B C16B -8(5) . . . . ?
N7B C15B C16B C17B -6(4) . . . . ?
C12B C15B C16B C17B 180(3) . . . . ?
C14B N6B C17B C8B 177(2) . . . . ?
C14B N6B C17B C16B 1(4) . . . . ?
C7B C8B C17B N6B -178(3) . . . . ?
C9B C8B C17B N6B 1(4) . . . . ?
C7B C8B C17B C16B -2(5) . . . . ?
C9B C8B C17B C16B 177(3) . . . . ?
C15B C16B C17B N6B 4(4) . . . . ?
C15B C16B C17B C8B -172(3) . . . . ?
C5C N1C C1C C2C -7(5) . . . . ?
Pd12 N1C C1C C2C -174(3) . . . . ?
N1C C1C C2C C3C 9(5) . . . . ?
C1C C2C C3C C4C -7(4) . . . . ?
C2C C3C C4C C5C 6(4) . . . . ?
C2C C3C C4C C14C -180(3) . . . . ?
C14C C4C C5C N1C -179(3) . . . . ?
C3C C4C C5C N1C -5(4) . . . . ?
C1C N1C C5C C4C 5(4) . . . . ?
Pd12 N1C C5C C4C 173(2) . . . . ?
C7C N3C C6C N2C 1(4) . . . . ?
Pd9 N3C C6C N2C 171(2) . . . . ?
C9C N2C C6C N3C 4(4) . . . . ?
Pd6 N2C C6C N3C -176(2) . . . . ?
C6C N3C C7C C8C -4(3) . . . . ?
Pd9 N3C C7C C8C -173.6(15) . . . . ?
N3C C7C C8C C9C 2(3) . . . . ?
N3C C7C C8C C17C 179(2) . . . . ?
C17C C8C C9C N2C -174(2) . . . . ?
C7C C8C C9C N2C 2(4) . . . . ?
C6C N2C C9C C8C -5(4) . . . . ?
Pd6 N2C C9C C8C 174.5(19) . . . . ?
C13C N4C C10C N5C 3(5) . . . . ?
Pd5 N4C C10C N5C 173(2) . . . . ?
C11C N5C C10C N4C 2(4) . . . . ?
Pd3 N5C C10C N4C -175(2) . . . . ?
C10C N5C C11C C12C -4(4) . . . . ?
Pd3 N5C C11C C12C 173(2) . . . . ?
N5C C11C C12C C13C 2(4) . . . . ?
N5C C11C C12C C15C -176(2) . . . . ?
C10C N4C C13C C12C -6(4) . . . . ?
Pd5 N4C C13C C12C -175.8(17) . . . . ?
C11C C12C C13C N4C 4(3) . . . . ?
C15C C12C C13C N4C -179(2) . . . . ?
C15C N6C C14C C4C 175(2) . . . . ?
C15C N6C C14C N7C 0(3) . . . . ?
C5C C4C C14C N6C -2(4) . . . . ?
C3C C4C C14C N6C -175(2) . . . . ?
C5C C4C C14C N7C 173(3) . . . . ?
C3C C4C C14C N7C 0(4) . . . . ?
C17C N7C C14C N6C 2(4) . . . . ?
C17C N7C C14C C4C -172(3) . . . . ?
C14C N6C C15C C16C -1(4) . . . . ?
C14C N6C C15C C12C -175(2) . . . . ?
C11C C12C C15C C16C 3(4) . . . . ?
C13C C12C C15C C16C -175(3) . . . . ?
C11C C12C C15C N6C 176(2) . . . . ?
C13C C12C C15C N6C -1(3) . . . . ?
N6C C15C C16C C17C -1(4) . . . . ?
C12C C15C C16C C17C 172(3) . . . . ?
C14C N7C C17C C16C -4(4) . . . . ?
C14C N7C C17C C8C 175(2) . . . . ?
C15C C16C C17C N7C 4(4) . . . . ?
C15C C16C C17C C8C -175(3) . . . . ?
C9C C8C C17C N7C -3(4) . . . . ?
C7C C8C C17C N7C -179(2) . . . . ?
C9C C8C C17C C16C 176(3) . . . . ?
C7C C8C C17C C16C 0(4) . . . . ?
C5D N1D C1D C2D 0.0 . . . . ?
Pd1 N1D C1D C2D -179.6(15) . . . . ?
N1D C1D C2D C3D 0.0 . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C2D C3D C4D C14D 177(2) . . . . ?
C3D C4D C5D N1D 0.0 . . . . ?
C14D C4D C5D N1D -177(2) . . . . ?
C1D N1D C5D C4D 0.0 . . . . ?
Pd1 N1D C5D C4D 179.6(15) . . . . ?
C9D N2D C6D N3D 5(4) . . . . ?
Pd2 N2D C6D N3D -171.3(18) . . . . ?
C7D N3D C6D N2D -6(3) . . . . ?
Pd3 N3D C6D N2D 170.2(19) . . . . ?
C6D N3D C7D C8D 6(4) . . . . ?
Pd3 N3D C7D C8D -170(2) . . . . ?
N3D C7D C8D C17D 180(3) . . . . ?
N3D C7D C8D C9D -3(4) . . . . ?
C6D N2D C9D C8D -2(4) . . . . ?
Pd2 N2D C9D C8D 173.9(18) . . . . ?
C7D C8D C9D N2D 1(4) . . . . ?
C17D C8D C9D N2D 178(3) . . . . ?
C13D N4D C10D N5D 3(5) . . . . ?
Pd4 N4D C10D N5D 172(2) . . . . ?
C11D N5D C10D N4D 1(5) . . . . ?
Pd9 N5D C10D N4D -172(2) . . . . ?
C10D N5D C11D C12D -4(4) . . . . ?
Pd9 N5D C11D C12D 169(2) . . . . ?
N5D C11D C12D C13D 4(4) . . . . ?
N5D C11D C12D C15D -175(3) . . . . ?
C10D N4D C13D C12D -2(4) . . . . ?
Pd4 N4D C13D C12D -171(2) . . . . ?
C15D C12D C13D N4D 178(2) . . . . ?
C11D C12D C13D N4D -1(4) . . . . ?
C17D N7D C14D N6D 4(4) . . . . ?
C17D N7D C14D C4D -174(2) . . . . ?
C15D N6D C14D N7D -7(5) . . . . ?
C15D N6D C14D C4D 171(2) . . . . ?
C5D C4D C14D N7D -2(3) . . . . ?
C3D C4D C14D N7D -179(2) . . . . ?
C5D C4D C14D N6D 180(2) . . . . ?
C3D C4D C14D N6D 3(3) . . . . ?
C14D N6D C15D C12D -177(3) . . . . ?
C14D N6D C15D C16D 14(4) . . . . ?
C13D C12D C15D N6D 4(4) . . . . ?
C11D C12D C15D N6D -176(3) . . . . ?
C13D C12D C15D C16D 174(2) . . . . ?
C11D C12D C15D C16D -7(4) . . . . ?
N6D C15D C16D C17D -16(3) . . . . ?
C12D C15D C16D C17D 172(2) . . . . ?
C7D C8D C17D N7D -177(3) . . . . ?
C9D C8D C17D N7D 6(4) . . . . ?
C7D C8D C17D C16D 6(4) . . . . ?
C9D C8D C17D C16D -171(2) . . . . ?
C14D N7D C17D C8D 174(3) . . . . ?
C14D N7D C17D C16D -8(4) . . . . ?
C15D C16D C17D C8D -169(2) . . . . ?
C15D C16D C17D N7D 14(3) . . . . ?
C5E N1E C1E C2E 0.0 . . . . ?
Pd18 N1E C1E C2E -170(3) . . . . ?
N1E C1E C2E C3E 0.0 . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C2E C3E C4E C14E -176(4) . . . . ?
C3E C4E C5E N1E 0.0 . . . . ?
C14E C4E C5E N1E 176(4) . . . . ?
C1E N1E C5E C4E 0.0 . . . . ?
Pd18 N1E C5E C4E 170(3) . . . . ?
C9E N2E C6E N3E 20(7) . . . . ?
Pd11 N2E C6E N3E -178(4) . . . . ?
N2E C6E N3E C7E -21(8) . . . . ?
N2E C6E N3E Pd15 179(3) . . . . ?
C6E N3E C7E C8E 11(9) . . . . ?
Pd15 N3E C7E C8E 171(4) . . . . ?
N3E C7E C8E C9E 1(9) . . . . ?
N3E C7E C8E C17E 179(6) . . . . ?
C7E C8E C9E N2E 0(16) . . . . ?
C17E C8E C9E N2E -178(11) . . . . ?
C6E N2E C9E C8E -8(16) . . . . ?
Pd11 N2E C9E C8E -167(11) . . . . ?
C13E N4E C10E N5E 0.0 . . . . ?
Pd14 N4E C10E N5E -179(3) . . . . ?
N4E C10E N5E C11E 0.0 . . . . ?
N4E C10E N5E Pd16 171(2) . . . . ?
C10E N5E C11E C12E 0.0 . . . . ?
Pd16 N5E C11E C12E -169(3) . . . . ?
N5E C11E C12E C13E 0.0 . . . . ?
N5E C11E C12E C15E 172(4) . . . . ?
C11E C12E C13E N4E 0.0 . . . . ?
C15E C12E C13E N4E -171(5) . . . . ?
C10E N4E C13E C12E 0.0 . . . . ?
Pd14 N4E C13E C12E 179(2) . . . . ?
C17E N6E C14E N7E 1(7) . . . . ?
C17E N6E C14E C4E -177(4) . . . . ?
C5E C4E C14E N7E 19(6) . . . . ?
C3E C4E C14E N7E -165(4) . . . . ?
C5E C4E C14E N6E -163(3) . . . . ?
C3E C4E C14E N6E 13(5) . . . . ?
N6E C14E N7E C15E 18(10) . . . . ?
C4E C14E N7E C15E -164(7) . . . . ?
C14E N7E C15E C16E -26(10) . . . . ?
C14E N7E C15E C12E 174(5) . . . . ?
C13E C12E C15E C16E -176(4) . . . . ?
C11E C12E C15E C16E 13(7) . . . . ?
C13E C12E C15E N7E -18(9) . . . . ?
C11E C12E C15E N7E 170(6) . . . . ?
N7E C15E C16E C17E 19(9) . . . . ?
C12E C15E C16E C17E 179(5) . . . . ?
C14E N6E C17E C16E -5(7) . . . . ?
C14E N6E C17E C8E -173(4) . . . . ?
C15E C16E C17E N6E -5(8) . . . . ?
C15E C16E C17E C8E 161(6) . . . . ?
C9E C8E C17E N6E -9(12) . . . . ?
C7E C8E C17E N6E 173(5) . . . . ?
C9E C8E C17E C16E -174(8) . . . . ?
C7E C8E C17E C16E 8(10) . . . . ?
C5F N1F C1F C2F 0.0 . . . . ?
Pd10 N1F C1F C2F -160(3) . . . . ?
N1F C1F C2F C3F 0.0 . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C2F C3F C4F C14F -174(4) . . . . ?
C3F C4F C5F N1F 0.0 . . . . ?
C14F C4F C5F N1F 174(4) . . . . ?
C1F N1F C5F C4F 0.0 . . . . ?
Pd10 N1F C5F C4F 163(2) . . . . ?
C9F N2F C6F N3F 21(7) . . . . ?
Pd17 N2F C6F N3F 175(4) . . . . ?
N2F C6F N3F C7F -17(9) . . . . ?
N2F C6F N3F Pd16 165(3) . . . . ?
C6F N3F C7F C8F 2(9) . . . . ?
Pd16 N3F C7F C8F 180(4) . . . . ?
N3F C7F C8F C9F 10(8) . . . . ?
N3F C7F C8F C17F -163(5) . . . . ?
C17F C8F C9F N2F 168(5) . . . . ?
C7F C8F C9F N2F -5(9) . . . . ?
C6F N2F C9F C8F -12(8) . . . . ?
Pd17 N2F C9F C8F -162(4) . . . . ?
C13F N4F C10F N5F 0.0 . . . . ?
Pd19 N4F C10F N5F -171(2) . . . . ?
N4F C10F N5F C11F 0.0 . . . . ?
N4F C10F N5F Pd15 170(2) . . . . ?
C10F N5F C11F C12F 0.0 . . . . ?
Pd15 N5F C11F C12F -170(2) . . . . ?
N5F C11F C12F C13F 0.0 . . . . ?
N5F C11F C12F C15F -170(4) . . . . ?
C11F C12F C13F N4F 0.0 . . . . ?
C15F C12F C13F N4F 169(4) . . . . ?
C10F N4F C13F C12F 0.0 . . . . ?
Pd19 N4F C13F C12F 171(2) . . . . ?
C17F N6F C14F N7F 0.0 . . . . ?
C17F N6F C14F C4F 175(3) . . . . ?
C5F C4F C14F N6F 17(4) . . . . ?
C3F C4F C14F N6F -169(2) . . . . ?
C5F C4F C14F N7F -168(2) . . . . ?
C3F C4F C14F N7F 6(4) . . . . ?
N6F C14F N7F C15F 0.0 . . . . ?
C4F C14F N7F C15F -175(4) . . . . ?
C14F N7F C15F C16F 0.0 . . . . ?
C14F N7F C15F C12F 167(3) . . . . ?
C11F C12F C15F C16F -16(4) . . . . ?
C13F C12F C15F C16F 175(2) . . . . ?
C11F C12F C15F N7F 179.5(18) . . . . ?
C13F C12F C15F N7F 10(3) . . . . ?
N7F C15F C16F C17F 0.0 . . . . ?
C12F C15F C16F C17F -163(4) . . . . ?
C15F C16F C17F N6F 0.0 . . . . ?
C15F C16F C17F C8F -170(4) . . . . ?
C14F N6F C17F C16F 0.0 . . . . ?
C14F N6F C17F C8F 170(4) . . . . ?
C9F C8F C17F C16F 169(4) . . . . ?
C7F C8F C17F C16F -18(7) . . . . ?
C9F C8F C17F N6F -1(7) . . . . ?
C7F C8F C17F N6F 172(4) . . . . ?
C5G N1G C1G C2G 0.0 . . . . ?
Pd10 N1G C1G C2G 172(2) . . . . ?
N1G C1G C2G C3G 0.0 . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C2G C3G C4G C14G -180(4) . . . . ?
C3G C4G C5G N1G 0.0 . . . . ?
C14G C4G C5G N1G 180(4) . . . . ?
C1G N1G C5G C4G 0.0 . . . . ?
Pd10 N1G C5G C4G -172.6(19) . . . . ?
C9G N2G C6G N3G 0.0 . . . . ?
Pd11 N2G C6G N3G 173.8(19) 3_775 . . . ?
N2G C6G N3G C7G 0.0 . . . . ?
N2G C6G N3G Pd13 -173(2) . . . . ?
C6G N3G C7G C8G 0.0 . . . . ?
Pd13 N3G C7G C8G 173(2) . . . . ?
N3G C7G C8G C9G 0.0 . . . . ?
N3G C7G C8G C17G -172(3) . . . . ?
C7G C8G C9G N2G 0.0 . . . . ?
C17G C8G C9G N2G 172(3) . . . . ?
C6G N2G C9G C8G 0.0 . . . . ?
Pd11 N2G C9G C8G -173.9(19) 3_775 . . . ?
C13G N4G C10G N5G 0.0 . . . . ?
Pd17 N4G C10G N5G -172(2) . . . . ?
N4G C10G N5G C11G 0.0 . . . . ?
N4G C10G N5G Pd20 168(2) . . . . ?
C10G N5G C11G C12G 0.0 . . . . ?
Pd20 N5G C11G C12G -167(2) . . . . ?
N5G C11G C12G C13G 0.0 . . . . ?
N5G C11G C12G C15G -179.7(13) . . . . ?
C11G C12G C13G N4G 0.0 . . . . ?
C15G C12G C13G N4G 179.7(15) . . . . ?
C10G N4G C13G C12G 0.0 . . . . ?
Pd17 N4G C13G C12G 172(2) . . . . ?
C17G N6G C14G N7G 0.0 . . . . ?
C17G N6G C14G C4G 172(3) . . . . ?
C5G C4G C14G N7G -7(4) . . . . ?
C3G C4G C14G N7G 172.5(18) . . . . ?
C5G C4G C14G N6G -179.5(17) . . . . ?
C3G C4G C14G N6G 0(4) . . . . ?
N6G C14G N7G C15G 0.0 . . . . ?
C4G C14G N7G C15G -172(3) . . . . ?
C14G N7G C15G C16G 0.0 . . . . ?
C14G N7G C15G C12G 179(2) . . . . ?
C11G C12G C15G C16G 0(2) . . . . ?
C13G C12G C15G C16G -179.2(15) . . . . ?
C11G C12G C15G N7G -178.8(11) . . . . ?
C13G C12G C15G N7G 2(2) . . . . ?
N7G C15G C16G C17G 0.0 . . . . ?
C12G C15G C16G C17G -179(3) . . . . ?
C15G C16G C17G N6G 0.0 . . . . ?
C15G C16G C17G C8G 180(3) . . . . ?
C14G N6G C17G C16G 0.0 . . . . ?
C14G N6G C17G C8G -180(3) . . . . ?
C9G C8G C17G C16G -174.3(16) . . . . ?
C7G C8G C17G C16G -2(3) . . . . ?
C9G C8G C17G N6G 5(3) . . . . ?
C7G C8G C17G N6G 177.8(17) . . . . ?
C5H N1H C1H C2H 0.0 . . . . ?
Pd18 N1H C1H C2H -164(3) . . . . ?
N1H C1H C2H C3H 0.0 . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
C2H C3H C4H C14H -163(4) . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C14H C4H C5H N1H 159(5) . . . . ?
C3H C4H C5H N1H 0.0 . . . . ?
C1H N1H C5H C4H 0.0 . . . . ?
Pd18 N1H C5H C4H 165(3) . . . . ?
C9H N2H C6H N3H 0.0 . . . . ?
Pd14 N2H C6H N3H -177(2) . . . . ?
N2H C6H N3H C7H 0.0 . . . . ?
N2H C6H N3H Pd20 -174(2) . . . . ?
C6H N3H C7H C8H 0.0 . . . . ?
Pd20 N3H C7H C8H 173(2) . . . . ?
N3H C7H C8H C17H -176(3) . . . . ?
N3H C7H C8H C9H 0.0 . . . . ?
C17H C8H C9H N2H 175(4) . . . . ?
C7H C8H C9H N2H 0.0 . . . . ?
C6H N2H C9H C8H 0.0 . . . . ?
Pd14 N2H C9H C8H 177(2) . . . . ?
C13H N4H C10H N5H 0.0 . . . . ?
Pd19 N4H C10H N5H -163(2) 3_775 . . . ?
N4H C10H N5H C11H 0.0 . . . . ?
N4H C10H N5H Pd13 167.6(19) . . . . ?
C10H N5H C11H C12H 0.0 . . . . ?
Pd13 N5H C11H C12H -168.1(18) . . . . ?
N5H C11H C12H C13H 0.0 . . . . ?
N5H C11H C12H C15H -168(3) . . . . ?
C11H C12H C13H N4H 0.0 . . . . ?
C15H C12H C13H N4H 168(3) . . . . ?
C10H N4H C13H C12H 0.0 . . . . ?
Pd19 N4H C13H C12H 163(2) 3_775 . . . ?
C5H C4H C14H N7H -170(2) . . . . ?
C3H C4H C14H N7H -9(4) . . . . ?
C5H C4H C14H N6H 26(4) . . . . ?
C3H C4H C14H N6H -172.5(19) . . . . ?
C17H N6H C14H C4H 165(4) . . . . ?
C17H N6H C14H N7H 0.0 . . . . ?
C4H C14H N7H C15H -162(5) . . . . ?
N6H C14H N7H C15H 0.0 . . . . ?
C14H N7H C15H C16H 0.0 . . . . ?
C14H N7H C15H C12H 166(3) . . . . ?
C13H C12H C15H N7H 10(3) . . . . ?
C11H C12H C15H N7H 177.6(18) . . . . ?
C13H C12H C15H C16H 175(2) . . . . ?
C11H C12H C15H C16H -17(4) . . . . ?
N7H C15H C16H C17H 0.0 . . . . ?
C12H C15H C16H C17H -165(3) . . . . ?
C7H C8H C17H C16H -4(4) . . . . ?
C9H C8H C17H C16H -179.5(19) . . . . ?
C7H C8H C17H N6H 177.7(18) . . . . ?
C9H C8H C17H N6H 2(4) . . . . ?
C15H C16H C17H C8H -178(4) . . . . ?
C15H C16H C17H N6H 0.0 . . . . ?
C14H N6H C17H C8H 179(3) . . . . ?
C14H N6H C17H C16H 0.0 . . . . ?
Pd1 N11 C11 C12 -42(3) . . . . ?
N11 C11 C12 N12 55(3) . . . . ?
C11 C12 N12 Pd1 -38(3) . . . . ?
Pd2 N21 C21 C22 37(5) . . . . ?
N21 C21 C22 N22 -54(5) . . . . ?
C21 C22 N22 Pd2 41(4) . . . . ?
Pd3 N31 C31 C32 -46(5) . . . . ?
N31 C31 C32 N32 45(7) . . . . ?
C31 C32 N32 Pd3 -26(6) . . . . ?
Pd4 N41 C41 C42 -43(4) . . . . ?
N41 C41 C42 N42 48(5) . . . . ?
C41 C42 N42 Pd4 -30(5) . . . . ?
Pd5 N51 C51 C52 2(6) . . . . ?
N51 C51 C52 N52 -20(6) . . . . ?
C51 C52 N52 Pd5 33(5) . . . . ?
Pd6 N61 C61 C62 -51(4) . . . . ?
N61 C61 C62 N62 55(5) . . . . ?
C61 C62 N62 Pd6 -36(4) . . . . ?
Pd7 N71 C71 C72 40(5) . . . . ?
N71 C71 C72 N72 -50(5) . . . . ?
C71 C72 N72 Pd7 36(4) . . . . ?
Pd8 N81 C81 C82 -25(7) . . . . ?
N81 C81 C82 N82 31(7) . . . . ?
C81 C82 N82 Pd8 -22(6) . . . . ?
Pd9 N91 C91 C92 -16(6) . . . . ?
N91 C91 C92 N92 26(9) . . . . ?
C91 C92 N92 Pd9 -22(7) . . . . ?
N1F Pd10 N101 C101 156(4) . . . . ?
N102 Pd10 N101 C101 -27(4) . . . . ?
Pd10 N101 C101 C102 56(5) . . . . ?
N101 C101 C102 N102 -60(5) . . . . ?
C101 C102 N102 Pd10 42(5) . . . . ?
N112 Pd11 N111 C111 8(4) . . . . ?
N2E Pd11 N111 C111 -163(4) . . . . ?
Pd11 N111 C111 C112 -23(8) . . . . ?
N111 C111 C112 N112 26(9) . . . . ?
C111 C112 N112 Pd11 -16(6) . . . . ?
Pd12 N121 C121 C122 -11(7) . . . . ?
N121 C121 C122 N122 25(7) . . . . ?
C121 C122 N122 Pd12 -25(4) . . . . ?
Pd13 N131 C131 C132 -44(5) . . . . ?
N131 C131 C132 N132 42(6) . . . . ?
C131 C132 N132 Pd13 -18(5) . . . . ?
Pd14 N141 C141 C142 -36(6) . . . . ?
N141 C141 C142 N142 51(6) . . . . ?
C141 C142 N142 Pd14 -40(5) . . . . ?
Pd15 N151 C151 C152 -23(6) . . . . ?
N151 C151 C152 N152 44(6) . . . . ?
C151 C152 N152 Pd15 -43(4) . . . . ?
Pd16 N161 C161 C162 12(7) . . . . ?
N161 C161 C162 N162 -34(8) . . . . ?
C161 C162 N162 Pd16 39(5) . . . . ?
Pd17 N171 C171 C172 -37(7) . . . . ?
N171 C171 C172 N172 40(8) . . . . ?
C171 C172 N172 Pd17 -22(7) . . . . ?
N171 Pd17 N172 C172 2(5) . . . . ?
N4G Pd17 N172 C172 -173(5) . . . . ?
Pd18 N181 C181 C182 -51(6) . . . . ?
N181 C181 C182 N182 49(7) . . . . ?
C181 C182 N182 Pd18 -20(7) . . . . ?
Pd19 N191 C191 C192 -28(6) . . . . ?
N191 C191 C192 N192 49(7) . . . . ?
C191 C192 N192 Pd19 -44(6) . . . . ?
Pd20 N201 C201 C202 33(6) . . . . ?
N201 C201 C202 N202 -45(7) . . . . ?
C201 C202 N202 Pd20 33(5) . . . . ?
O12X Si1X C1X C2X -37(2) . . . . ?
O13X Si1X C1X C2X 83(3) . . . . ?
O11X Si1X C1X C2X -145.2(18) . . . . ?
O12X Si1X C1X C6X 153(2) . . . . ?
O13X Si1X C1X C6X -87(3) . . . . ?
O11X Si1X C1X C6X 45(3) . . . . ?
C6X C1X C2X C3X 0.0 . . . . ?
Si1X C1X C2X C3X -171(3) . . . . ?
C1X C2X C3X C4X 0.0 . . . . ?
C2X C3X C4X C5X 0.0 . . . . ?
C3X C4X C5X C6X 0.0 . . . . ?
C3X C4X C5X C10X 180.0 . . . . ?
C4X C5X C6X C7X 180.0 . . . . ?
C10X C5X C6X C7X 0.0 . . . . ?
C4X C5X C6X C1X 0.0 . . . . ?
C10X C5X C6X C1X 180.0 . . . . ?
C2X C1X C6X C5X 0.0 . . . . ?
Si1X C1X C6X C5X 169(3) . . . . ?
C2X C1X C6X C7X 180.0 . . . . ?
Si1X C1X C6X C7X -11(3) . . . . ?
C5X C6X C7X C8X 0.0 . . . . ?
C1X C6X C7X C8X 180.0 . . . . ?
C6X C7X C8X C9X 0.0 . . . . ?
C7X C8X C9X C10X 0.0 . . . . ?
C8X C9X C10X C5X 0.0 . . . . ?
C6X C5X C10X C9X 0.0 . . . . ?
C4X C5X C10X C9X 180.0 . . . . ?
C6Y C1Y C2Y C3Y 0.0 . . . . ?
Si1Y C1Y C2Y C3Y -175(3) . . . . ?
C1Y C2Y C3Y C4Y 0.0 . . . . ?
C2Y C3Y C4Y C5Y 0.0 . . . . ?
C3Y C4Y C5Y C6Y 0.0 . . . . ?
C3Y C4Y C5Y C10Y 180.0 . . . . ?
C4Y C5Y C6Y C7Y 180.0 . . . . ?
C10Y C5Y C6Y C7Y 0.0 . . . . ?
C4Y C5Y C6Y C1Y 0.0 . . . . ?
C10Y C5Y C6Y C1Y 180.0 . . . . ?
C2Y C1Y C6Y C7Y 180.0 . . . . ?
Si1Y C1Y C6Y C7Y -5(3) . . . . ?
C2Y C1Y C6Y C5Y 0.0 . . . . ?
Si1Y C1Y C6Y C5Y 175(3) . . . . ?
C5Y C6Y C7Y C8Y 0.0 . . . . ?
C1Y C6Y C7Y C8Y 180.0 . . . . ?
C6Y C7Y C8Y C9Y 0.0 . . . . ?
C7Y C8Y C9Y C10Y 0.0 . . . . ?
C8Y C9Y C10Y C5Y 0.0 . . . . ?
C4Y C5Y C10Y C9Y 180.0 . . . . ?
C6Y C5Y C10Y C9Y 0.0 . . . . ?
O59N N57N O57N O58N 172(17) . . . . ?
O60N N57N O57N O58N 158(5) . . . . ?
O59N N57N O58N O57N -177(7) . . . . ?
O60N N57N O58N O57N -96(14) . . . . ?

_refine_diff_density_max         4.698
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.304


