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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1st-coot-8_copy_of_7
_database_code_depnum_ccdc_archive 'CCDC 1434774'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C1401 H1152 B16 N125 O181 P32 Pt16 S32'
_chemical_formula_weight         27945.84

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   31.680(6)
_cell_length_b                   38.340(8)
_cell_length_c                   41.120(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     49945(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14201
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.75600
_diffrn_radiation_type           ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71689
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         20.10
_reflns_number_total             19489
_reflns_number_gt                10317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19489
_refine_ls_number_parameters     1490
_refine_ls_number_restraints     554
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.1252
_refine_ls_wR_factor_ref         0.2880
_refine_ls_wR_factor_gt          0.2421
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_restrained_S_all      1.305
_refine_ls_shift/su_max          7.125
_refine_ls_shift/su_mean         0.131

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt_1 Pt 0.61667(3) 0.36821(2) -0.21615(2) 0.0776(4) Uani 1 1 d . . .
Pt_2 Pt 0.61851(3) 0.36832(2) 0.12593(2) 0.0794(4) Uani 1 1 d . . .
C1_3 C 0.3513(4) 0.3316(3) -0.0408(3) 0.089(7) Uiso 1 1 d D . .
C2_3 C 0.3720(4) 0.2998(3) -0.0425(2) 0.077(6) Uiso 1 1 d D . .
C3_3 C 0.3565(4) 0.2650(3) -0.0430(3) 0.098(7) Uiso 1 1 d D . .
C4_3 C 0.3900(4) 0.2422(3) -0.0445(5) 0.102(8) Uiso 1 1 d D . .
H4_3 H 0.3891 0.2180 -0.0449 0.3(2) Uiso 1 1 calc R . .
C5_3 C 0.4254(4) 0.2636(3) -0.0453(5) 0.079(6) Uiso 1 1 d D . .
N6_3 N 0.4139(4) 0.2973(3) -0.0447(4) 0.071(5) Uani 1 1 d D . .
B7_3 B 0.4424(4) 0.3283(3) -0.0443(6) 0.091(9) Uani 1 1 d D . .
N8_3 N 0.4175(4) 0.3616(3) -0.0430(4) 0.086(6) Uani 1 1 d D . .
C9_3 C 0.3751(4) 0.3620(3) -0.0419(5) 0.077(6) Uiso 1 1 d D . .
C10_3 C 0.3642(4) 0.3995(3) -0.0382(6) 0.122(9) Uiso 1 1 d D . .
C11_3 C 0.3999(5) 0.4210(3) -0.0380(5) 0.113(9) Uiso 1 1 d D . .
H11_3 H 0.4012 0.4451 -0.0360 2(4) Uiso 1 1 calc R . .
C12_3 C 0.4349(4) 0.3958(3) -0.0417(5) 0.084(7) Uiso 1 1 d D . .
C14_3 C 0.3204(5) 0.4142(6) -0.0340(6) 0.127(10) Uiso 1 1 d D . .
H14A_3 H 0.3222 0.4387 -0.0295 0.10(6) Uiso 1 1 calc R . .
H14B_3 H 0.3066 0.4026 -0.0163 0.11(6) Uiso 1 1 calc R . .
H14C_3 H 0.3045 0.4107 -0.0536 0.00(3) Uiso 1 1 calc R . .
C15_3 C 0.4689(5) 0.2485(5) -0.0454(6) 0.101(7) Uiso 1 1 d D . .
H15A_3 H 0.4831 0.2551 -0.0651 0.05(4) Uiso 1 1 calc R . .
H15B_3 H 0.4672 0.2235 -0.0442 0.20(12) Uiso 1 1 calc R . .
H15C_3 H 0.4844 0.2572 -0.0270 0.03(4) Uiso 1 1 calc R . .
C16_3 C 0.4787(5) 0.4080(5) -0.0435(6) 0.100(8) Uiso 1 1 d D . .
H16A_3 H 0.4974 0.3888 -0.0394 0.09(6) Uiso 1 1 calc R . .
H16B_3 H 0.4832 0.4258 -0.0275 0.4(4) Uiso 1 1 calc R . .
H16C_3 H 0.4841 0.4173 -0.0648 0.25(18) Uiso 1 1 calc R . .
C17_3 C 0.3117(5) 0.2529(5) -0.0424(6) 0.110(8) Uiso 1 1 d D . .
H17A_3 H 0.3105 0.2288 -0.0485 0.12(7) Uiso 1 1 calc R . .
H17B_3 H 0.2954 0.2665 -0.0574 0.03(4) Uiso 1 1 calc R . .
H17C_3 H 0.3005 0.2557 -0.0209 0.09(6) Uiso 1 1 calc R . .
C1_4 C 0.8918(5) 0.3623(3) -0.0466(3) 0.091(7) Uiso 1 1 d D . .
C2_4 C 0.8659(4) 0.3330(3) -0.0461(3) 0.102(8) Uiso 1 1 d D . .
C3_4 C 0.8749(5) 0.2966(3) -0.0460(4) 0.094(7) Uiso 1 1 d D . .
C4_4 C 0.8379(5) 0.2783(4) -0.0456(6) 0.120(9) Uiso 1 1 d D . .
H4_4 H 0.8344 0.2542 -0.0454 2(3) Uiso 1 1 calc R . .
C5_4 C 0.8065(5) 0.3037(4) -0.0457(6) 0.126(10) Uiso 1 1 d D . .
N6_4 N 0.8238(4) 0.3356(3) -0.0463(4) 0.091(6) Uani 1 1 d D . .
B7_4 B 0.8013(5) 0.3698(3) -0.0454(7) 0.116(12) Uani 1 1 d D . .
N8_4 N 0.8313(5) 0.4000(3) -0.0459(4) 0.098(6) Uani 1 1 d D . .
C9_4 C 0.8732(5) 0.3953(3) -0.0469(6) 0.130(10) Uiso 1 1 d D . .
C10_4 C 0.8898(5) 0.4315(4) -0.0473(7) 0.146(12) Uiso 1 1 d D . .
C11_4 C 0.8580(6) 0.4568(4) -0.0479(6) 0.143(11) Uiso 1 1 d D . .
H11_4 H 0.8608 0.4808 -0.0502 2(4) Uiso 1 1 calc R . .
C12_4 C 0.8188(5) 0.4361(3) -0.0440(6) 0.127(9) Uiso 1 1 d D . .
C14_4 C 0.9359(6) 0.4411(7) -0.0491(10) 0.194(16) Uiso 1 1 d D . .
H14A_4 H 0.9389 0.4659 -0.0465 2(3) Uiso 1 1 calc R . .
H14B_4 H 0.9469 0.4344 -0.0699 0.03(4) Uiso 1 1 calc R . .
H14C_4 H 0.9511 0.4293 -0.0322 0.11(11) Uiso 1 1 calc R . .
C15_4 C 0.7613(6) 0.2918(7) -0.0456(8) 0.168(13) Uiso 1 1 d D . .
H15A_4 H 0.7434 0.3107 -0.0391 0.06(5) Uiso 1 1 calc R . .
H15B_4 H 0.7581 0.2727 -0.0307 2(3) Uiso 1 1 calc R . .
H15C_4 H 0.7536 0.2843 -0.0671 2(3) Uiso 1 1 calc R . .
C16_4 C 0.7774(6) 0.4532(5) -0.0456(7) 0.125(9) Uiso 1 1 d D . .
H16A_4 H 0.7590 0.4400 -0.0595 0.05(4) Uiso 1 1 calc R . .
H16B_4 H 0.7807 0.4763 -0.0543 2(3) Uiso 1 1 calc R . .
H16C_4 H 0.7655 0.4546 -0.0242 0.05(5) Uiso 1 1 calc R . .
C17_4 C 0.9164(6) 0.2785(6) -0.0461(7) 0.132(10) Uiso 1 1 d D . .
H17A_4 H 0.9122 0.2540 -0.0493 0.10(6) Uiso 1 1 calc R . .
H17B_4 H 0.9305 0.2824 -0.0258 0.28(19) Uiso 1 1 calc R . .
H17C_4 H 0.9335 0.2876 -0.0635 0.11(7) Uiso 1 1 calc R . .
P1_5 P 0.5669(2) 0.36361(16) -0.25518(15) 0.088(2) Uani 1 1 d D . .
C1_5 C 0.5183(6) 0.3442(5) -0.2405(5) 0.090(7) Uiso 1 1 d D . .
C2_5 C 0.4844(8) 0.3652(7) -0.2325(8) 0.159(12) Uiso 1 1 d D . .
H2_5 H 0.4861 0.3891 -0.2363 0.22(14) Uiso 1 1 calc R . .
C3_5 C 0.4478(9) 0.3515(8) -0.2190(9) 0.192(16) Uiso 1 1 d D . .
H3_5 H 0.4262 0.3662 -0.2122 0.6(5) Uiso 1 1 calc R . .
C4_5 C 0.4437(9) 0.3157(8) -0.2158(7) 0.153(12) Uiso 1 1 d D . .
H4_5 H 0.4189 0.3059 -0.2079 2(3) Uiso 1 1 calc R . .
C5_5 C 0.4773(9) 0.2951(7) -0.2246(7) 0.148(11) Uiso 1 1 d D . .
H5_5 H 0.4754 0.2710 -0.2221 0.21(13) Uiso 1 1 calc R . .
C6_5 C 0.5143(8) 0.3095(5) -0.2373(6) 0.121(9) Uiso 1 1 d D . .
H6_5 H 0.5363 0.2949 -0.2436 0.06(5) Uiso 1 1 calc R . .
C7_5 C 0.5518(7) 0.4042(4) -0.2730(5) 0.095(7) Uiso 1 1 d D . .
C8_5 C 0.5525(9) 0.4343(5) -0.2541(5) 0.125(9) Uiso 1 1 d D . .
H8_5 H 0.5622 0.4330 -0.2328 2(3) Uiso 1 1 calc R . .
C9_5 C 0.5391(9) 0.4661(6) -0.2664(6) 0.135(10) Uiso 1 1 d D . .
H9_5 H 0.5403 0.4861 -0.2536 0.11(7) Uiso 1 1 calc R . .
C10_5 C 0.5238(10) 0.4677(6) -0.2980(6) 0.135(10) Uiso 1 1 d D . .
H10_5 H 0.5136 0.4887 -0.3063 2(3) Uiso 1 1 calc R . .
C11_5 C 0.5238(11) 0.4382(7) -0.3172(6) 0.156(12) Uiso 1 1 d D . .
H11_5 H 0.5144 0.4395 -0.3386 2(3) Uiso 1 1 calc R . .
C12_5 C 0.5379(9) 0.4065(6) -0.3046(5) 0.138(10) Uiso 1 1 d D . .
H12_5 H 0.5379 0.3867 -0.3177 0.12(7) Uiso 1 1 calc R . .
P1_6 P 0.6672(2) 0.37715(15) -0.25349(13) 0.0777(18) Uani 1 1 d D . .
C1_6 C 0.7200(5) 0.3726(4) -0.2377(4) 0.068(6) Uiso 1 1 d D . .
C2_6 C 0.7386(6) 0.4014(5) -0.2215(5) 0.084(7) Uiso 1 1 d D . .
H2_6 H 0.7242 0.4225 -0.2209 0.3(2) Uiso 1 1 calc R . .
C3_6 C 0.7780(6) 0.3988(5) -0.2062(5) 0.085(7) Uiso 1 1 d D . .
H3_6 H 0.7894 0.4176 -0.1949 0.12(7) Uiso 1 1 calc R . .
C4_6 C 0.7994(7) 0.3676(5) -0.2086(5) 0.089(7) Uiso 1 1 d D . .
H4_6 H 0.8262 0.3656 -0.1996 0.13(8) Uiso 1 1 calc R . .
C5_6 C 0.7814(6) 0.3394(5) -0.2241(5) 0.082(7) Uiso 1 1 d D . .
H5_6 H 0.7963 0.3185 -0.2249 0.17(10) Uiso 1 1 calc R . .
C6_6 C 0.7416(5) 0.3411(4) -0.2385(4) 0.072(6) Uiso 1 1 d D . .
H6_6 H 0.7299 0.3217 -0.2485 0.03(4) Uiso 1 1 calc R . .
C7_6 C 0.6676(7) 0.4202(4) -0.2713(4) 0.089(7) Uiso 1 1 d D . .
C8_6 C 0.6865(7) 0.4244(5) -0.3025(5) 0.098(8) Uiso 1 1 d D . .
H8_6 H 0.6964 0.4052 -0.3141 0.10(6) Uiso 1 1 calc R . .
C9_6 C 0.6898(9) 0.4579(6) -0.3152(6) 0.132(10) Uiso 1 1 d D . .
H9_6 H 0.7023 0.4613 -0.3354 0.22(13) Uiso 1 1 calc R . .
C10_6 C 0.6746(10) 0.4863(6) -0.2979(6) 0.141(11) Uiso 1 1 d D . .
H10_6 H 0.6753 0.5084 -0.3070 2(3) Uiso 1 1 calc R . .
C11_6 C 0.6579(8) 0.4816(5) -0.2662(5) 0.110(8) Uiso 1 1 d D . .
H11_6 H 0.6514 0.5009 -0.2534 0.12(7) Uiso 1 1 calc R . .
C12_6 C 0.6514(7) 0.4481(4) -0.2542(5) 0.090(7) Uiso 1 1 d D . .
H12_6 H 0.6364 0.4446 -0.2350 0.07(5) Uiso 1 1 calc R . .
P1_7 P 0.6684(2) 0.37802(15) 0.16387(13) 0.0762(18) Uani 1 1 d D . .
C1_7 C 0.7212(5) 0.3739(4) 0.1480(4) 0.073(6) Uiso 1 1 d D . .
C2_7 C 0.7393(6) 0.4026(5) 0.1328(4) 0.081(6) Uiso 1 1 d D . .
H2_7 H 0.7252 0.4239 0.1330 0.01(3) Uiso 1 1 calc R . .
C3_7 C 0.7778(6) 0.4001(5) 0.1173(5) 0.090(7) Uiso 1 1 d D . .
H3_7 H 0.7882 0.4190 0.1056 2(3) Uiso 1 1 calc R . .
C4_7 C 0.8009(7) 0.3695(5) 0.1193(5) 0.100(8) Uiso 1 1 d D . .
H4_7 H 0.8277 0.3681 0.1102 2(3) Uiso 1 1 calc R . .
C5_7 C 0.7835(6) 0.3407(5) 0.1350(5) 0.082(6) Uiso 1 1 d D . .
H5_7 H 0.7987 0.3201 0.1369 0.03(4) Uiso 1 1 calc R . .
C6_7 C 0.7428(5) 0.3433(4) 0.1477(4) 0.069(6) Uiso 1 1 d D . .
H6_7 H 0.7302 0.3234 0.1563 0.04(4) Uiso 1 1 calc R . .
C7_7 C 0.6686(7) 0.4203(4) 0.1819(4) 0.081(7) Uiso 1 1 d D . .
C8_7 C 0.6500(7) 0.4481(4) 0.1667(5) 0.092(7) Uiso 1 1 d D . .
H8_7 H 0.6347 0.4439 0.1478 0.16(10) Uiso 1 1 calc R . .
C9_7 C 0.6527(8) 0.4821(5) 0.1780(5) 0.106(8) Uiso 1 1 d D . .
H9_7 H 0.6403 0.5004 0.1666 0.16(10) Uiso 1 1 calc R . .
C10_7 C 0.6747(9) 0.4881(5) 0.2068(5) 0.117(9) Uiso 1 1 d D . .
H10_7 H 0.6778 0.5106 0.2150 2(3) Uiso 1 1 calc R . .
C11_7 C 0.6918(8) 0.4595(5) 0.2231(6) 0.115(9) Uiso 1 1 d D . .
H11_7 H 0.7040 0.4631 0.2434 0.16(10) Uiso 1 1 calc R . .
C12_7 C 0.6914(7) 0.4261(5) 0.2105(4) 0.089(7) Uiso 1 1 d D . .
H12_7 H 0.7059 0.4080 0.2207 0.4(3) Uiso 1 1 calc R . .
P1_8 P 0.5681(2) 0.36414(18) 0.16443(15) 0.095(2) Uani 1 1 d D . .
C1_8 C 0.5210(7) 0.3447(6) 0.1480(6) 0.130(10) Uiso 1 1 d D . .
C2_8 C 0.4876(9) 0.3662(8) 0.1387(10) 0.222(18) Uiso 1 1 d D . .
H2_8 H 0.4903 0.3903 0.1394 0.5(4) Uiso 1 1 calc R . .
C3_8 C 0.4497(9) 0.3508(9) 0.1284(9) 0.196(16) Uiso 1 1 d D . .
H3_8 H 0.4261 0.3648 0.1251 2(3) Uiso 1 1 calc R . .
C4_8 C 0.4468(10) 0.3158(9) 0.1230(8) 0.170(13) Uiso 1 1 d D . .
H4_8 H 0.4227 0.3063 0.1137 2(3) Uiso 1 1 calc R . .
C5_8 C 0.4808(10) 0.2947(8) 0.1317(9) 0.206(17) Uiso 1 1 d D . .
H5_8 H 0.4796 0.2707 0.1282 0.8(6) Uiso 1 1 calc R . .
C6_8 C 0.5168(8) 0.3096(6) 0.1458(7) 0.138(10) Uiso 1 1 d D . .
H6_8 H 0.5380 0.2952 0.1538 0.13(8) Uiso 1 1 calc R . .
C7_8 C 0.5490(8) 0.4050(4) 0.1806(5) 0.112(9) Uiso 1 1 d D . .
C8_8 C 0.5336(10) 0.4071(7) 0.2123(6) 0.163(13) Uiso 1 1 d D . .
H8_8 H 0.5357 0.3879 0.2260 0.10(6) Uiso 1 1 calc R . .
C9_8 C 0.5149(12) 0.4377(8) 0.2235(7) 0.182(14) Uiso 1 1 d D . .
H9_8 H 0.5029 0.4385 0.2441 2(3) Uiso 1 1 calc R . .
C10_8 C 0.5147(13) 0.4672(8) 0.2033(8) 0.205(16) Uiso 1 1 d D . .
H10_8 H 0.5018 0.4877 0.2105 2(3) Uiso 1 1 calc R . .
C11_8 C 0.5334(9) 0.4662(6) 0.1729(6) 0.140(11) Uiso 1 1 d D . .
H11_8 H 0.5360 0.4864 0.1605 0.07(5) Uiso 1 1 calc R . .
C12_8 C 0.5484(9) 0.4341(6) 0.1611(6) 0.131(10) Uiso 1 1 d D . .
H12_8 H 0.5580 0.4325 0.1397 1.6(13) Uiso 1 1 calc R . .
C1_9 C 1.0296(8) 0.3578(7) 0.0116(5) 0.225(19) Uiso 1 1 d D . .
C2_9 C 1.0041(7) 0.3543(8) -0.0195(4) 0.163(12) Uiso 1 1 d D . .
C3_9 C 1.0248(7) 0.3519(9) -0.0495(5) 0.159(13) Uiso 1 1 d D . .
H3_9 H 1.0539 0.3494 -0.0500 0.4(3) Uiso 1 1 calc R . .
C4_9 C 1.0025(7) 0.3534(8) -0.0790(4) 0.165(12) Uiso 1 1 d D . .
C5_9 C 0.9583(7) 0.3554(8) -0.0780(5) 0.148(11) Uiso 1 1 d D . .
H5_9 H 0.9428 0.3533 -0.0971 2(3) Uiso 1 1 calc R . .
C6_9 C 0.9376(6) 0.3605(7) -0.0486(5) 0.132(10) Uiso 1 1 d D . .
C7_9 C 0.9604(7) 0.3604(8) -0.0196(5) 0.167(13) Uiso 1 1 d D . .
H7_9 H 0.9465 0.3644 0.0000 0.07(5) Uiso 1 1 calc R . .
C8_9 C 1.0237(10) 0.3417(8) -0.1103(5) 0.28(2) Uiso 1 1 d D . .
C9_9 C 1.0133(16) 0.3688(13) -0.1360(7) 0.36(4) Uiso 1 1 d D . .
H9A_9 H 1.0119 0.3915 -0.1261 0.08(6) Uiso 1 1 calc R . .
H9B_9 H 0.9865 0.3634 -0.1457 0.03(4) Uiso 1 1 calc R . .
H9C_9 H 1.0348 0.3688 -0.1524 2(3) Uiso 1 1 calc R . .
C10_9 C 1.008(2) 0.3057(10) -0.1204(14) 2.0(10) Uiso 1 1 d D . .
H10A_9 H 1.0296 0.2941 -0.1328 2(3) Uiso 1 1 calc R . .
H10B_9 H 0.9831 0.3082 -0.1335 0.05(4) Uiso 1 1 calc R . .
H10C_9 H 1.0016 0.2923 -0.1014 1.5(18) Uiso 1 1 calc R . .
C11_9 C 1.0716(10) 0.3397(17) -0.1065(11) 0.43(4) Uiso 1 1 d D . .
H11A_9 H 1.0845 0.3587 -0.1179 2(4) Uiso 1 1 calc R . .
H11B_9 H 1.0816 0.3180 -0.1152 0.06(5) Uiso 1 1 calc R . .
H11C_9 H 1.0788 0.3411 -0.0838 2(4) Uiso 1 1 calc R . .
C12_9 C 1.0629(16) 0.3858(12) 0.0056(13) 2.0(5) Uiso 1 1 d D . .
H12A_9 H 1.0692 0.3869 -0.0172 0.18(10) Uiso 1 1 calc R . .
H12B_9 H 1.0881 0.3801 0.0174 0.10(6) Uiso 1 1 calc R . .
H12C_9 H 1.0523 0.4080 0.0127 0.14(8) Uiso 1 1 calc R . .
C13_9 C 1.0508(13) 0.3235(9) 0.0207(9) 0.29(2) Uiso 1 1 d D . .
H13A_9 H 1.0306 0.3049 0.0193 0.3(2) Uiso 1 1 calc R . .
H13B_9 H 1.0615 0.3250 0.0424 0.07(3) Uiso 1 1 calc R . .
H13C_9 H 1.0737 0.3190 0.0059 0.06(5) Uiso 1 1 calc R . .
C14_9 C 1.0027(15) 0.3694(16) 0.0405(7) 0.29(3) Uiso 1 1 d D . .
H14A_9 H 0.9917 0.3923 0.0365 0.3(2) Uiso 1 1 calc R . .
H14B_9 H 1.0198 0.3698 0.0598 2(3) Uiso 1 1 calc R . .
H14C_9 H 0.9798 0.3533 0.0435 0.5(5) Uiso 1 1 calc R . .
C1_10 C 0.2180(7) 0.3359(6) 0.0237(4) 0.172(13) Uiso 1 1 d D . .
C2_10 C 0.2399(6) 0.3365(7) -0.0091(3) 0.134(10) Uiso 1 1 d D . .
C3_10 C 0.2179(6) 0.3407(7) -0.0383(4) 0.121(9) Uiso 1 1 d D . .
H3_10 H 0.1889 0.3443 -0.0375 2(4) Uiso 1 1 calc R . .
C4_10 C 0.2379(6) 0.3398(6) -0.0686(3) 0.127(10) Uiso 1 1 d D . .
C5_10 C 0.2820(6) 0.3368(6) -0.0691(4) 0.108(8) Uiso 1 1 d D . .
H5_10 H 0.2962 0.3361 -0.0888 0.03(4) Uiso 1 1 calc R . .
C6_10 C 0.3044(5) 0.3350(6) -0.0403(4) 0.103(8) Uiso 1 1 d D . .
C7_10 C 0.2843(5) 0.3344(5) -0.0104(4) 0.100(8) Uiso 1 1 d D . .
H7_10 H 0.2999 0.3326 0.0087 0.05(4) Uiso 1 1 calc R . .
C8_10 C 0.2154(7) 0.3390(6) -0.1012(4) 0.183(14) Uiso 1 1 d D . .
C9_10 C 0.2292(14) 0.3063(8) -0.1194(8) 0.26(2) Uiso 1 1 d D . .
H9A_10 H 0.2582 0.3013 -0.1146 2(4) Uiso 1 1 calc R . .
H9B_10 H 0.2260 0.3100 -0.1424 0.10(6) Uiso 1 1 calc R . .
H9C_10 H 0.2119 0.2869 -0.1129 2(4) Uiso 1 1 calc R . .
C10_10 C 0.2274(13) 0.3709(8) -0.1216(8) 0.23(2) Uiso 1 1 d D . .
H10A_10 H 0.2272 0.3913 -0.1081 0.20(12) Uiso 1 1 calc R . .
H10B_10 H 0.2075 0.3737 -0.1390 0.4(3) Uiso 1 1 calc R . .
H10C_10 H 0.2552 0.3676 -0.1305 2(3) Uiso 1 1 calc R . .
C11_10 C 0.1674(7) 0.3381(12) -0.0982(8) 0.234(19) Uiso 1 1 d D . .
H11A_10 H 0.1591 0.3179 -0.0859 2(4) Uiso 1 1 calc R . .
H11B_10 H 0.1551 0.3369 -0.1195 2(3) Uiso 1 1 calc R . .
H11C_10 H 0.1577 0.3588 -0.0874 0.17(10) Uiso 1 1 calc R . .
C12_10 C 0.2348(12) 0.3050(8) 0.0430(7) 0.188(15) Uiso 1 1 d D . .
H12A_10 H 0.2177 0.2849 0.0388 0.21(14) Uiso 1 1 calc R . .
H12B_10 H 0.2340 0.3104 0.0658 0.4(3) Uiso 1 1 calc R . .
H12C_10 H 0.2634 0.3003 0.0367 2(4) Uiso 1 1 calc R . .
C13_10 C 0.1703(7) 0.3325(12) 0.0204(10) 0.37(4) Uiso 1 1 d D . .
H13A_10 H 0.1602 0.3493 0.0048 2(3) Uiso 1 1 calc R . .
H13B_10 H 0.1572 0.3368 0.0411 0.23(14) Uiso 1 1 calc R . .
H13C_10 H 0.1633 0.3094 0.0131 0.06(5) Uiso 1 1 calc R . .
C14_10 C 0.2277(15) 0.3690(8) 0.0432(7) 0.29(3) Uiso 1 1 d D . .
H14A_10 H 0.2549 0.3778 0.0370 0.16(10) Uiso 1 1 calc R . .
H14B_10 H 0.2276 0.3636 0.0660 0.11(7) Uiso 1 1 calc R . .
H14C_10 H 0.2065 0.3863 0.0387 0.17(10) Uiso 1 1 calc R . .
C1_11 C 0.6654(7) 0.3447(5) -0.2859(5) 0.075(6) Uiso 1 1 d . . .
H1A_11 H 0.6896 0.3483 -0.3000 0.07(5) Uiso 1 1 calc R . .
H1B_11 H 0.6683 0.3218 -0.2762 0.06(5) Uiso 1 1 calc R . .
C2_11 C 0.6255(7) 0.3451(6) -0.3068(5) 0.088(7) Uiso 1 1 d . . .
H2A_11 H 0.6296 0.3290 -0.3247 2(3) Uiso 1 1 calc R . .
H2B_11 H 0.6223 0.3682 -0.3159 0.03(4) Uiso 1 1 calc R . .
C3_11 C 0.5827(8) 0.3351(6) -0.2889(5) 0.090(7) Uiso 1 1 d . . .
H3A_11 H 0.5853 0.3115 -0.2806 0.04(4) Uiso 1 1 calc R . .
H3B_11 H 0.5602 0.3350 -0.3049 0.12(7) Uiso 1 1 calc R . .
C1_12 C 0.6646(7) 0.3471(6) 0.1964(5) 0.087(7) Uiso 1 1 d . . .
H1A_12 H 0.6673 0.3238 0.1875 0.00(3) Uiso 1 1 calc R . .
H1B_12 H 0.6881 0.3508 0.2112 0.10(7) Uiso 1 1 calc R . .
C2_12 C 0.6245(8) 0.3491(6) 0.2153(6) 0.090(7) Uiso 1 1 d . . .
H2A_12 H 0.6204 0.3731 0.2221 2(3) Uiso 1 1 calc R . .
H2B_12 H 0.6277 0.3351 0.2348 0.04(4) Uiso 1 1 calc R . .
C3_12 C 0.5834(8) 0.3368(6) 0.1972(6) 0.100(8) Uiso 1 1 d . . .
H3A_12 H 0.5605 0.3357 0.2127 0.09(6) Uiso 1 1 calc R . .
H3B_12 H 0.5880 0.3134 0.1889 0.03(3) Uiso 1 1 calc R . .
C3_13 C 0.5743(7) 0.4796(6) 0.0113(4) 0.114(11) Uani 1 1 d D . .
H3_13 H 0.6009 0.4737 0.0192 0.14(11) Uiso 1 1 calc R . .
C4_13 C 0.5437(5) 0.4930(6) 0.0326(3) 0.088(7) Uani 1 1 d D . .
C5_13 C 0.5041(5) 0.5013(5) 0.0191(3) 0.094(8) Uani 1 1 d D . .
C16_13 C 0.4346(6) 0.5247(6) 0.0210(6) 0.129(11) Uani 1 1 d D . .
H16_13 H 0.4134 0.5351 0.0334 2(4) Uiso 1 1 calc R . .
C17_13 C 0.4714(5) 0.5157(5) 0.0381(3) 0.108(11) Uani 1 1 d D . .
C18_13 C 0.4752(4) 0.5193(5) 0.0719(3) 0.100(9) Uani 1 1 d D . .
C19_13 C 0.5154(5) 0.5101(7) 0.0841(4) 0.139(12) Uani 1 1 d D . .
H19_13 H 0.5196 0.5132 0.1063 0.6(4) Uiso 1 1 calc R . .
C20_13 C 0.5497(3) 0.4966(5) 0.0663(3) 0.094(8) Uani 1 1 d D . .
S29_13 S 0.5949(2) 0.48867(19) 0.08530(17) 0.112(2) Uani 1 1 d D . .
S30_13 S 0.4382(3) 0.5350(2) 0.09640(18) 0.121(3) Uani 1 1 d D . .
O34_13 O 0.5989(5) 0.4508(2) 0.0896(4) 0.114(6) Uani 1 1 d D . .
O35_13 O 0.5929(6) 0.5063(4) 0.1169(3) 0.145(8) Uani 1 1 d D . .
O36_13 O 0.6302(4) 0.5023(4) 0.0651(4) 0.131(6) Uani 1 1 d D . .
O37_13 O 0.4016(5) 0.5111(4) 0.0946(4) 0.150(7) Uani 1 1 d D . .
O38_13 O 0.4257(6) 0.5701(3) 0.0849(3) 0.140(7) Uani 1 1 d D . .
O39_13 O 0.4556(6) 0.5366(5) 0.1295(3) 0.144(8) Uani 1 1 d D . .
C3_14 C 0.7274(5) 0.2500 -0.2366(4) 0.094(9) Uani 1 1 d D . .
H3_14 H 0.7135 0.2500 -0.2167 0.08(6) Uiso 1 1 calc R . .
C4_14 C 0.7029(4) 0.2500 -0.2649(3) 0.077(7) Uani 1 1 d D . .
C5_14 C 0.7250(4) 0.2500 -0.2946(3) 0.071(6) Uani 1 1 d D . .
C16_14 C 0.7268(5) 0.2500 -0.3527(4) 0.105(10) Uani 1 1 d D . .
H16_14 H 0.7128 0.2500 -0.3726 0.00(3) Uiso 1 1 calc R . .
C17_14 C 0.7026(4) 0.2500 -0.3241(3) 0.080(8) Uani 1 1 d D . .
C18_14 C 0.6583(4) 0.2500 -0.3252(2) 0.067(6) Uani 1 1 d D . .
C19_14 C 0.6384(5) 0.2500 -0.2948(3) 0.080(7) Uani 1 1 d D . .
H19_14 H 0.6090 0.2500 -0.2949 0.00(3) Uiso 1 1 calc R . .
C20_14 C 0.6584(4) 0.2500 -0.2643(2) 0.080(7) Uani 1 1 d D . .
S29_14 S 0.6304(2) 0.2500 -0.23008(15) 0.094(2) Uani 1 1 d D . .
S30_14 S 0.6306(2) 0.2500 -0.35961(14) 0.097(2) Uani 1 1 d D . .
O34_14 O 0.6406(4) 0.2181 -0.2114(3) 0.106(5) Uani 1 1 d D . .
O35_14 O 0.5858(3) 0.2500 -0.2402(3) 0.113(5) Uani 1 1 d D . .
O36_14 O 0.6407(5) 0.2819 -0.2123(3) 0.107(5) Uani 1 1 d D . .
O37_14 O 0.6403(5) 0.2181 -0.3776(3) 0.128(7) Uani 1 1 d D . .
O38_14 O 0.6423(4) 0.2819 -0.3776(3) 0.103(5) Uani 1 1 d D . .
O39_14 O 0.5864(3) 0.2500 -0.3493(3) 0.127(6) Uani 1 1 d D . .
C1_15 C 0.4750(6) 0.3303(5) -0.0780(4) 0.067(6) Uiso 1 1 d D . .
C2_15 C 0.4974(6) 0.3339(4) -0.1011(4) 0.083(7) Uiso 1 1 d D . .
C4_15 C 0.5218(6) 0.3412(4) -0.1257(4) 0.073(6) Uiso 1 1 d D . .
C5_15 C 0.5294(6) 0.3754(4) -0.1354(4) 0.084(7) Uiso 1 1 d D . .
H5_15 H 0.5166 0.3937 -0.1243 0.07(5) Uiso 1 1 calc R . .
C6_15 C 0.5559(6) 0.3824(4) -0.1616(4) 0.087(7) Uiso 1 1 d D . .
H6_15 H 0.5615 0.4054 -0.1672 0.13(8) Uiso 1 1 calc R . .
N7_15 N 0.5735(5) 0.3565(4) -0.1788(4) 0.082(5) Uani 1 1 d D . .
C8_15 C 0.5672(6) 0.3231(4) -0.1697(4) 0.079(6) Uiso 1 1 d D . .
H8_15 H 0.5810 0.3053 -0.1808 0.15(9) Uiso 1 1 calc R . .
C9_15 C 0.5404(6) 0.3149(4) -0.1440(4) 0.090(7) Uiso 1 1 d D . .
H9_15 H 0.5349 0.2917 -0.1391 0.16(9) Uiso 1 1 calc R . .
C1_16 C 0.4769(7) 0.3285(5) -0.0112(4) 0.089(7) Uiso 1 1 d D . .
C2_16 C 0.4992(6) 0.3320(5) 0.0118(4) 0.089(7) Uiso 1 1 d D . .
C4_16 C 0.5225(6) 0.3390(4) 0.0370(4) 0.080(6) Uiso 1 1 d D . .
C5_16 C 0.5307(7) 0.3735(4) 0.0456(5) 0.106(8) Uiso 1 1 d D . .
H5_16 H 0.5194 0.3916 0.0333 0.12(7) Uiso 1 1 calc R . .
C6_16 C 0.5558(7) 0.3810(4) 0.0725(5) 0.108(8) Uiso 1 1 d D . .
H6_16 H 0.5586 0.4041 0.0792 0.23(13) Uiso 1 1 calc R . .
N7_16 N 0.5762(5) 0.3557(4) 0.0889(3) 0.081(5) Uani 1 1 d D . .
C8_16 C 0.5688(6) 0.3221(4) 0.0810(4) 0.086(7) Uiso 1 1 d D . .
H8_16 H 0.5807 0.3045 0.0936 0.16(10) Uiso 1 1 calc R . .
C9_16 C 0.5437(6) 0.3134(4) 0.0544(4) 0.089(7) Uiso 1 1 d D . .
H9_16 H 0.5412 0.2901 0.0482 0.14(8) Uiso 1 1 calc R . .
C1_17 C 0.7682(7) 0.3720(6) -0.0107(5) 0.100(8) Uiso 1 1 d D . .
C2_17 C 0.7454(7) 0.3723(5) 0.0123(5) 0.110(8) Uiso 1 1 d D . .
C4_17 C 0.7214(6) 0.3720(4) 0.0378(4) 0.084(7) Uiso 1 1 d D . .
C5_17 C 0.6976(6) 0.4013(4) 0.0459(4) 0.079(6) Uiso 1 1 d D . .
H5_17 H 0.7015 0.4219 0.0344 0.05(4) Uiso 1 1 calc R . .
C6_17 C 0.6682(6) 0.4000(4) 0.0708(4) 0.090(7) Uiso 1 1 d D . .
H6_17 H 0.6521 0.4197 0.0756 0.19(10) Uiso 1 1 calc R . .
N7_17 N 0.6626(5) 0.3707(4) 0.0882(3) 0.072(5) Uani 1 1 d D . .
C8_17 C 0.6840(5) 0.3417(4) 0.0800(4) 0.069(6) Uiso 1 1 d D . .
H8_17 H 0.6795 0.3213 0.0918 0.04(4) Uiso 1 1 calc R . .
C9_17 C 0.7126(6) 0.3414(4) 0.0545(4) 0.086(7) Uiso 1 1 d D . .
H9_17 H 0.7259 0.3207 0.0485 0.17(10) Uiso 1 1 calc R . .
C1_18 C 0.7649(7) 0.3747(6) -0.0793(5) 0.103(8) Uiso 1 1 d D . .
C2_18 C 0.7430(7) 0.3743(5) -0.1028(5) 0.118(9) Uiso 1 1 d D . .
C4_18 C 0.7173(6) 0.3735(4) -0.1272(4) 0.080(7) Uiso 1 1 d D . .
C5_18 C 0.6929(6) 0.4024(4) -0.1351(4) 0.092(7) Uiso 1 1 d D . .
H5_18 H 0.6963 0.4233 -0.1239 0.08(6) Uiso 1 1 calc R . .
C6_18 C 0.6633(6) 0.3999(4) -0.1600(5) 0.095(7) Uiso 1 1 d D . .
H6_18 H 0.6457 0.4188 -0.1643 1.5(18) Uiso 1 1 calc R . .
N7_18 N 0.6597(5) 0.3707(4) -0.1779(3) 0.086(6) Uani 1 1 d D . .
C8_18 C 0.6832(6) 0.3427(4) -0.1711(4) 0.073(6) Uiso 1 1 d D . .
H8_18 H 0.6808 0.3227 -0.1838 0.06(5) Uiso 1 1 calc R . .
C9_18 C 0.7113(6) 0.3432(4) -0.1452(4) 0.093(7) Uiso 1 1 d D . .
H9_18 H 0.7263 0.3232 -0.1399 0.26(14) Uiso 1 1 calc R . .
C1_20 C 0.8661(15) 0.2592(14) 0.036(2) 0.36(6) Uiso 1 1 d D . .
O1_20 O 0.8973(13) 0.2765(14) 0.0432(11) 0.81(13) Uani 1 1 d D . .
N2_20 N 0.8297(13) 0.2718(10) 0.0405(11) 0.46(6) Uani 1 1 d D . .
C3_20 C 0.8260(14) 0.3086(10) 0.0490(13) 0.23(2) Uiso 1 1 d D . .
C4_20 C 0.7919(17) 0.2505(14) 0.0360(17) 0.39(5) Uiso 1 1 d D . .
C1_21 C 0.3771(19) 0.2327(14) 0.077(2) 1.0(3) Uiso 0.85(4) 1 d PD . .
O1_21 O 0.406(2) 0.2244(11) 0.0950(9) 0.89(14) Uani 0.85(4) 1 d PD . .
N2_21 N 0.3811(14) 0.2602(10) 0.0594(10) 0.36(5) Uani 0.85(4) 1 d PD . .
C3_21 C 0.3492(16) 0.2875(18) 0.0634(19) 0.34(4) Uiso 0.85(4) 1 d PD . .
C4_21 C 0.4232(13) 0.2697(14) 0.0473(12) 0.24(3) Uiso 0.85(4) 1 d PD . .
C1_22 C 0.3784(12) 0.3155(8) -0.1379(15) 0.14(2) Uiso 0.52(2) 1 d PD . .
O1_22 O 0.3439(14) 0.3291(11) -0.1415(15) 0.35(5) Uani 0.52(2) 1 d PD . .
N2_22 N 0.3825(11) 0.2827(8) -0.1399(10) 0.14(2) Uani 0.52(2) 1 d PD . .
C3_22 C 0.4252(12) 0.2681(11) -0.1391(13) 0.13(2) Uiso 0.52(2) 1 d PD . .
C4_22 C 0.3461(13) 0.2598(11) -0.1360(17) 0.19(3) Uiso 0.52(2) 1 d PD . .
C1_23 C 0.7369(13) 0.5008(13) 0.1041(11) 0.20(3) Uiso 0.80(2) 1 d PD . .
O1_23 O 0.7704(17) 0.4854(12) 0.1082(9) 0.44(5) Uani 0.80(2) 1 d PD . .
N2_23 N 0.7269(13) 0.5258(7) 0.1226(7) 0.27(3) Uani 0.80(2) 1 d PD . .
C3_23 C 0.6895(12) 0.5464(13) 0.1150(12) 0.21(2) Uiso 0.80(2) 1 d PD . .
C4_23 C 0.7525(16) 0.5345(14) 0.1511(13) 0.29(4) Uiso 0.80(2) 1 d PD . .
C1_24 C 0.8546(16) 0.4041(11) 0.0393(15) 0.11(2) Uiso 0.44(3) 1 d PD . .
O1_24 O 0.8877(15) 0.3896(12) 0.0465(12) 0.19(3) Uani 0.44(3) 1 d PD . .
N2_24 N 0.8500(15) 0.4365(10) 0.0448(9) 0.14(2) Uani 0.44(3) 1 d PD . .
C3_24 C 0.8089(17) 0.4522(13) 0.0375(15) 0.13(3) Uiso 0.44(3) 1 d PD . .
C4_24 C 0.878(4) 0.454(2) 0.068(4) 0.7(2) Uiso 0.44(3) 1 d PD . .
C1_25 C 0.392(4) 0.369(2) 0.043(5) 2.0(9) Uiso 1 1 d D . .
O1_25 O 0.364(2) 0.3489(17) 0.0515(17) 0.90(16) Uani 1 1 d D . .
N2_25 N 0.3917(13) 0.4005(13) 0.0517(8) 0.36(4) Uani 1 1 d D . .
C3_25 C 0.359(2) 0.411(2) 0.075(3) 0.52(7) Uiso 1 1 d D . .
C4_25 C 0.4281(16) 0.4231(13) 0.0463(12) 0.29(3) Uiso 1 1 d D . .
C1_26 C 0.3757(11) 0.4101(15) -0.1731(10) 0.26(3) Uiso 1 1 d D . .
O1_26 O 0.3692(15) 0.4211(14) -0.2006(9) 0.59(6) Uani 1 1 d D . .
N2_26 N 0.4102(9) 0.4172(7) -0.1591(6) 0.32(3) Uani 1 1 d D . .
C3_26 C 0.4156(15) 0.4071(12) -0.1251(7) 0.24(2) Uiso 1 1 d D . .
C4_26 C 0.4434(13) 0.4363(18) -0.1760(10) 0.34(4) Uiso 1 1 d D . .
C1_27 C 0.6714(18) 0.2505(17) -0.119(3) 0.69(11) Uiso 1 1 d D . .
O1_27 O 0.7088(19) 0.2563(18) -0.1237(13) 1.4(2) Uani 1 1 d D . .
N2_27 N 0.6541(12) 0.2237(11) -0.1308(6) 0.71(9) Uani 1 1 d D . .
C3_27 C 0.6079(12) 0.2224(17) -0.1318(16) 0.34(4) Uiso 1 1 d D . .
C4_27 C 0.6784(16) 0.1914(13) -0.1346(18) 0.34(3) Uiso 1 1 d D . .
C1_28 C 0.4971(17) 0.260(2) 0.208(3) 0.34(8) Uiso 0.57(3) 1 d PD . .
O1_28 O 0.483(2) 0.2829(15) 0.2254(12) 0.38(6) Uani 0.57(3) 1 d PD . .
N2_28 N 0.4725(17) 0.2384(12) 0.1943(10) 0.37(7) Uani 0.57(3) 1 d PD . .
C3_28 C 0.490(2) 0.205(2) 0.182(3) 0.34(7) Uiso 0.57(3) 1 d PD . .
C4_28 C 0.4266(16) 0.2424(16) 0.1972(18) 0.23(4) Uiso 0.57(3) 1 d PD . .
C1_29 C 0.655(4) 0.4185(19) -0.0545(14) 0.47(12) Uiso 0.61(3) 1 d PD . .
O1_29 O 0.6629(12) 0.4487(11) -0.047(2) 1.2(3) Uani 0.61(3) 1 d PD . .
N2_29 N 0.6503(11) 0.3954(11) -0.0327(12) 0.40(8) Uani 0.61(3) 1 d PD . .
C3_29 C 0.662(8) 0.404(4) 0.001(2) 2.0(9) Uiso 0.61(3) 1 d PD . .
C4_29 C 0.6234(14) 0.3651(10) -0.0389(10) 0.047(13) Uiso 0.61(3) 1 d PD . .
C1_30 C 0.641(6) 0.338(2) -0.0723(12) 0.9(5) Uiso 0.39(3) 1 d PD . .
O1_30 O 0.641(6) 0.308(3) -0.0827(19) 0.7(2) Uani 0.39(3) 1 d PD . .
N2_30 N 0.643(2) 0.3433(11) -0.0419(13) 0.7(2) Uani 0.39(3) 1 d PD . .
C3_30 C 0.6169(11) 0.3711(8) -0.0282(10) 0.000(12) Uiso 0.39(3) 1 d PD . .
C4_30 C 0.660(3) 0.3163(17) -0.020(2) 0.20(5) Uiso 0.39(3) 1 d PD . .
O_31 O 0.5941(7) 0.4656(6) -0.1839(4) 0.154(8) Uani 1 1 d . . .
O_32 O 0.6946(11) 0.4861(6) 0.0198(9) 0.283(17) Uani 1 1 d . . .
O_33 O 0.8871(6) 0.3662(5) -0.1899(4) 0.137(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt_1 N7_18 2.083(14) . ?
Pt_1 N7_15 2.104(13) . ?
Pt_1 P1_6 2.243(6) . ?
Pt_1 P1_5 2.257(7) . ?
Pt_2 N7_17 2.089(13) . ?
Pt_2 N7_16 2.087(13) . ?
Pt_2 P1_7 2.252(6) . ?
Pt_2 P1_8 2.254(7) . ?
C1_3 C9_3 1.387(9) . ?
C1_3 C2_3 1.388(9) . ?
C1_3 C6_10 1.49(2) . ?
C2_3 N6_3 1.335(8) . ?
C2_3 C3_3 1.421(8) . ?
C3_3 C4_3 1.377(9) . ?
C3_3 C17_3 1.491(9) . ?
C4_3 C5_3 1.389(9) . ?
C5_3 N6_3 1.341(8) . ?
C5_3 C15_3 1.497(9) . ?
N6_3 B7_3 1.493(9) . ?
B7_3 N8_3 1.502(9) . ?
B7_3 C1_15 1.73(2) . ?
B7_3 C1_16 1.75(2) . ?
N8_3 C9_3 1.344(9) . ?
N8_3 C12_3 1.426(8) . ?
C9_3 C10_3 1.486(8) . ?
C10_3 C11_3 1.398(9) . ?
C10_3 C14_3 1.509(9) . ?
C11_3 C12_3 1.478(9) . ?
C12_3 C16_3 1.464(9) . ?
C1_4 C9_4 1.394(9) . ?
C1_4 C2_4 1.391(9) . ?
C1_4 C6_9 1.46(2) . ?
C2_4 N6_4 1.338(9) . ?
C2_4 C3_4 1.424(8) . ?
C3_4 C4_4 1.365(9) . ?
C3_4 C17_4 1.489(9) . ?
C4_4 C5_4 1.392(9) . ?
C5_4 N6_4 1.337(8) . ?
C5_4 C15_4 1.503(9) . ?
N6_4 B7_4 1.493(9) . ?
B7_4 N8_4 1.501(9) . ?
B7_4 C1_17 1.77(3) . ?
B7_4 C1_18 1.82(3) . ?
N8_4 C9_4 1.341(9) . ?
N8_4 C12_4 1.440(8) . ?
C9_4 C10_4 1.484(9) . ?
C10_4 C11_4 1.398(9) . ?
C10_4 C14_4 1.508(9) . ?
C11_4 C12_4 1.484(9) . ?
C12_4 C16_4 1.468(9) . ?
P1_5 C7_5 1.783(14) . ?
P1_5 C1_5 1.813(14) . ?
P1_5 C3_11 1.84(2) . ?
C1_5 C6_5 1.346(16) . ?
C1_5 C2_5 1.380(17) . ?
C2_5 C3_5 1.388(18) . ?
C3_5 C4_5 1.384(18) . ?
C4_5 C5_5 1.375(18) . ?
C5_5 C6_5 1.396(17) . ?
C7_5 C8_5 1.390(16) . ?
C7_5 C12_5 1.375(16) . ?
C8_5 C9_5 1.388(17) . ?
C9_5 C10_5 1.392(17) . ?
C10_5 C11_5 1.377(17) . ?
C11_5 C12_5 1.396(17) . ?
P1_6 C1_6 1.803(13) . ?
P1_6 C7_6 1.808(13) . ?
P1_6 C1_11 1.823(19) . ?
C1_6 C6_6 1.389(15) . ?
C1_6 C2_6 1.416(15) . ?
C2_6 C3_6 1.400(16) . ?
C3_6 C4_6 1.379(16) . ?
C4_6 C5_6 1.377(16) . ?
C5_6 C6_6 1.395(16) . ?
C7_6 C12_6 1.379(15) . ?
C7_6 C8_6 1.426(16) . ?
C8_6 C9_6 1.391(16) . ?
C9_6 C10_6 1.387(17) . ?
C10_6 C11_6 1.417(17) . ?
C11_6 C12_6 1.391(16) . ?
P1_7 C7_7 1.782(13) . ?
P1_7 C1_7 1.802(14) . ?
P1_7 C1_12 1.79(2) . ?
C1_7 C6_7 1.362(15) . ?
C1_7 C2_7 1.389(15) . ?
C2_7 C3_7 1.376(16) . ?
C3_7 C4_7 1.389(16) . ?
C4_7 C5_7 1.391(16) . ?
C5_7 C6_7 1.393(16) . ?
C7_7 C8_7 1.367(15) . ?
C7_7 C12_7 1.400(15) . ?
C8_7 C9_7 1.386(16) . ?
C9_7 C10_7 1.395(17) . ?
C10_7 C11_7 1.395(16) . ?
C11_7 C12_7 1.382(16) . ?
P1_8 C3_12 1.77(2) . ?
P1_8 C1_8 1.800(15) . ?
P1_8 C7_8 1.807(14) . ?
C1_8 C6_8 1.357(16) . ?
C1_8 C2_8 1.394(17) . ?
C2_8 C3_8 1.401(18) . ?
C3_8 C4_8 1.363(18) . ?
C4_8 C5_8 1.395(18) . ?
C5_8 C6_8 1.400(18) . ?
C7_8 C12_8 1.377(16) . ?
C7_8 C8_8 1.391(16) . ?
C8_8 C9_8 1.392(17) . ?
C9_8 C10_8 1.406(18) . ?
C10_8 C11_8 1.385(18) . ?
C11_8 C12_8 1.408(17) . ?
C1_9 C2_9 1.518(9) . ?
C1_9 C13_9 1.523(10) . ?
C1_9 C12_9 1.523(10) . ?
C1_9 C14_9 1.530(10) . ?
C2_9 C3_9 1.403(9) . ?
C2_9 C7_9 1.403(9) . ?
C3_9 C4_9 1.403(9) . ?
C4_9 C5_9 1.401(9) . ?
C4_9 C8_9 1.520(9) . ?
C5_9 C6_9 1.392(9) . ?
C6_9 C7_9 1.393(9) . ?
C8_9 C11_9 1.525(10) . ?
C8_9 C9_9 1.518(10) . ?
C8_9 C10_9 1.525(10) . ?
C1_10 C2_10 1.514(9) . ?
C1_10 C12_10 1.524(10) . ?
C1_10 C13_10 1.525(10) . ?
C1_10 C14_10 1.530(10) . ?
C2_10 C3_10 1.397(9) . ?
C2_10 C7_10 1.409(9) . ?
C3_10 C4_10 1.400(9) . ?
C4_10 C5_10 1.401(9) . ?
C4_10 C8_10 1.518(9) . ?
C5_10 C6_10 1.382(9) . ?
C6_10 C7_10 1.386(9) . ?
C8_10 C9_10 1.527(10) . ?
C8_10 C11_10 1.526(9) . ?
C8_10 C10_10 1.530(10) . ?
C1_11 C2_11 1.53(3) . ?
C2_11 C3_11 1.59(3) . ?
C1_12 C2_12 1.49(3) . ?
C2_12 C3_12 1.57(3) . ?
C3_13 C4_13 1.404(9) . ?
C3_13 C16_13 1.37(2) 5_665 ?
C4_13 C20_13 1.405(8) . ?
C4_13 C5_13 1.411(9) . ?
C5_13 C17_13 1.408(9) . ?
C5_13 C5_13 1.60(3) 5_665 ?
C16_13 C17_13 1.403(9) . ?
C16_13 C3_13 1.37(2) 5_665 ?
C17_13 C18_13 1.405(9) . ?
C18_13 C19_13 1.413(9) . ?
C18_13 S30_13 1.657(8) . ?
C19_13 C20_13 1.410(9) . ?
C20_13 S29_13 1.658(8) . ?
S29_13 O34_13 1.467(8) . ?
S29_13 O35_13 1.464(8) . ?
S29_13 O36_13 1.489(8) . ?
S30_13 O39_13 1.472(8) . ?
S30_13 O38_13 1.480(8) . ?
S30_13 O37_13 1.477(8) . ?
C3_14 C4_14 1.397(9) . ?
C3_14 C3_14 1.43(3) 2_655 ?
C4_14 C5_14 1.407(9) . ?
C4_14 C20_14 1.410(8) . ?
C5_14 C17_14 1.406(9) . ?
C5_14 C5_14 1.58(2) 2_655 ?
C16_14 C17_14 1.404(9) . ?
C16_14 C16_14 1.47(3) 2_655 ?
C17_14 C18_14 1.404(8) . ?
C18_14 C19_14 1.398(8) . ?
C18_14 S30_14 1.664(8) . ?
C19_14 C20_14 1.408(9) . ?
C20_14 S29_14 1.663(8) . ?
S29_14 O36_14 1.462(6) . ?
S29_14 O35_14 1.474(8) . ?
S29_14 O34_14 1.479(6) . ?
S30_14 O37_14 1.461(6) . ?
S30_14 O39_14 1.463(8) . ?
S30_14 O38_14 1.477(6) . ?
C1_15 C2_15 1.194(9) . ?
C2_15 C4_15 1.303(8) . ?
C4_15 C9_15 1.388(9) . ?
C4_15 C5_15 1.391(9) . ?
C5_15 C6_15 1.392(9) . ?
C6_15 N7_15 1.342(9) . ?
N7_15 C8_15 1.347(9) . ?
C8_15 C9_15 1.394(9) . ?
C1_16 C2_16 1.189(9) . ?
C2_16 C4_16 1.299(8) . ?
C4_16 C9_16 1.388(9) . ?
C4_16 C5_16 1.394(9) . ?
C5_16 C6_16 1.392(9) . ?
C6_16 N7_16 1.348(9) . ?
N7_16 C8_16 1.347(9) . ?
C8_16 C9_16 1.396(9) . ?
C1_17 C2_17 1.191(9) . ?
C2_17 C4_17 1.295(8) . ?
C4_17 C9_17 1.389(9) . ?
C4_17 C5_17 1.392(9) . ?
C5_17 C6_17 1.387(9) . ?
C6_17 N7_17 1.344(9) . ?
N7_17 C8_17 1.344(9) . ?
C8_17 C9_17 1.390(9) . ?
C1_18 C2_18 1.187(9) . ?
C2_18 C4_18 1.294(8) . ?
C4_18 C9_18 1.389(9) . ?
C4_18 C5_18 1.392(9) . ?
C5_18 C6_18 1.391(9) . ?
C6_18 N7_18 1.346(9) . ?
N7_18 C8_18 1.338(9) . ?
C8_18 C9_18 1.387(9) . ?
C1_20 O1_20 1.229(10) . ?
C1_20 N2_20 1.266(9) . ?
N2_20 C3_20 1.459(9) . ?
N2_20 C4_20 1.462(9) . ?
C1_21 O1_21 1.226(10) . ?
C1_21 N2_21 1.274(10) . ?
N2_21 C3_21 1.464(10) . ?
N2_21 C4_21 1.470(10) . ?
C1_22 O1_22 1.220(10) . ?
C1_22 N2_22 1.266(10) . ?
N2_22 C4_22 1.460(9) . ?
N2_22 C3_22 1.463(9) . ?
C1_23 O1_23 1.225(10) . ?
C1_23 N2_23 1.264(9) . ?
N2_23 C3_23 1.459(9) . ?
N2_23 C4_23 1.463(9) . ?
C1_24 O1_24 1.223(10) . ?
C1_24 N2_24 1.270(10) . ?
N2_24 C3_24 1.465(10) . ?
N2_24 C4_24 1.468(12) . ?
C1_25 O1_25 1.225(13) . ?
C1_25 N2_25 1.269(10) . ?
N2_25 C4_25 1.461(10) . ?
N2_25 C3_25 1.466(11) . ?
C1_26 O1_26 1.224(10) . ?
C1_26 N2_26 1.267(9) . ?
N2_26 C4_26 1.459(9) . ?
N2_26 C3_26 1.459(9) . ?
C1_27 O1_27 1.223(10) . ?
C1_27 N2_27 1.267(10) . ?
N2_27 C3_27 1.463(10) . ?
N2_27 C4_27 1.466(10) . ?
C1_28 O1_28 1.220(10) . ?
C1_28 N2_28 1.265(10) . ?
N2_28 C3_28 1.464(10) . ?
N2_28 C4_28 1.465(10) . ?
C1_29 O1_29 1.224(12) . ?
C1_29 N2_29 1.269(11) . ?
N2_29 C3_30 1.42(6) . ?
N2_29 C3_29 1.462(15) . ?
N2_29 C4_29 1.464(10) . ?
C4_29 N2_30 1.05(6) . ?
C4_29 C1_30 1.81(5) . ?
C1_30 O1_30 1.223(11) . ?
C1_30 N2_30 1.269(10) . ?
N2_30 C3_30 1.462(10) . ?
N2_30 C4_30 1.466(10) . ?

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
N7_18 Pt_1 N7_15 83.4(7) . . ?
N7_18 Pt_1 P1_6 92.5(5) . . ?
N7_15 Pt_1 P1_6 174.3(5) . . ?
N7_18 Pt_1 P1_5 176.0(5) . . ?
N7_15 Pt_1 P1_5 92.8(5) . . ?
P1_6 Pt_1 P1_5 91.3(2) . . ?
N7_17 Pt_2 N7_16 84.2(6) . . ?
N7_17 Pt_2 P1_7 92.2(5) . . ?
N7_16 Pt_2 P1_7 174.5(5) . . ?
N7_17 Pt_2 P1_8 176.4(4) . . ?
N7_16 Pt_2 P1_8 92.4(5) . . ?
P1_7 Pt_2 P1_8 91.3(2) . . ?
C9_3 C1_3 C2_3 118.6(10) . . ?
C9_3 C1_3 C6_10 117.9(13) . . ?
C2_3 C1_3 C6_10 123.3(13) . . ?
N6_3 C2_3 C1_3 122.5(9) . . ?
N6_3 C2_3 C3_3 106.0(8) . . ?
C1_3 C2_3 C3_3 131.5(9) . . ?
C4_3 C3_3 C2_3 109.2(8) . . ?
C4_3 C3_3 C17_3 122.4(11) . . ?
C2_3 C3_3 C17_3 128.3(11) . . ?
C3_3 C4_3 C5_3 104.4(9) . . ?
N6_3 C5_3 C4_3 110.5(8) . . ?
N6_3 C5_3 C15_3 128.4(11) . . ?
C4_3 C5_3 C15_3 121.1(11) . . ?
C2_3 N6_3 C5_3 109.9(8) . . ?
C2_3 N6_3 B7_3 122.9(8) . . ?
C5_3 N6_3 B7_3 127.1(9) . . ?
N6_3 B7_3 N8_3 111.1(9) . . ?
N6_3 B7_3 C1_15 112.7(14) . . ?
N8_3 B7_3 C1_15 107.8(14) . . ?
N6_3 B7_3 C1_16 113.1(15) . . ?
N8_3 B7_3 C1_16 107.3(14) . . ?
C1_15 B7_3 C1_16 104.5(12) . . ?
C9_3 N8_3 C12_3 112.1(8) . . ?
C9_3 N8_3 B7_3 122.4(8) . . ?
C12_3 N8_3 B7_3 125.5(9) . . ?
N8_3 C9_3 C1_3 122.3(9) . . ?
N8_3 C9_3 C10_3 104.2(7) . . ?
C1_3 C9_3 C10_3 133.0(10) . . ?
C11_3 C10_3 C9_3 112.6(8) . . ?
C11_3 C10_3 C14_3 121.4(11) . . ?
C9_3 C10_3 C14_3 125.9(11) . . ?
C10_3 C11_3 C12_3 102.8(8) . . ?
N8_3 C12_3 C16_3 131.1(11) . . ?
N8_3 C12_3 C11_3 108.3(8) . . ?
C16_3 C12_3 C11_3 120.6(11) . . ?
C9_4 C1_4 C2_4 119.0(11) . . ?
C9_4 C1_4 C6_9 117.6(15) . . ?
C2_4 C1_4 C6_9 123.4(15) . . ?
N6_4 C2_4 C1_4 122.0(9) . . ?
N6_4 C2_4 C3_4 105.7(8) . . ?
C1_4 C2_4 C3_4 132.3(10) . . ?
C4_4 C3_4 C2_4 109.4(8) . . ?
C4_4 C3_4 C17_4 121.3(12) . . ?
C2_4 C3_4 C17_4 129.3(12) . . ?
C3_4 C4_4 C5_4 104.6(9) . . ?
N6_4 C5_4 C4_4 110.4(9) . . ?
N6_4 C5_4 C15_4 131.8(13) . . ?
C4_4 C5_4 C15_4 117.8(12) . . ?
C2_4 N6_4 C5_4 109.9(8) . . ?
C2_4 N6_4 B7_4 122.7(9) . . ?
C5_4 N6_4 B7_4 127.4(10) . . ?
N6_4 B7_4 N8_4 112.1(9) . . ?
N6_4 B7_4 C1_17 110.0(17) . . ?
N8_4 B7_4 C1_17 110.4(16) . . ?
N6_4 B7_4 C1_18 112.0(17) . . ?
N8_4 B7_4 C1_18 108.2(17) . . ?
C1_17 B7_4 C1_18 103.7(14) . . ?
C9_4 N8_4 C12_4 113.9(8) . . ?
C9_4 N8_4 B7_4 121.5(9) . . ?
C12_4 N8_4 B7_4 124.5(9) . . ?
N8_4 C9_4 C1_4 122.7(10) . . ?
N8_4 C9_4 C10_4 102.9(8) . . ?
C1_4 C9_4 C10_4 134.4(10) . . ?
C11_4 C10_4 C9_4 113.3(9) . . ?
C11_4 C10_4 C14_4 121.7(12) . . ?
C9_4 C10_4 C14_4 124.9(12) . . ?
C10_4 C11_4 C12_4 103.2(9) . . ?
N8_4 C12_4 C16_4 132.3(12) . . ?
N8_4 C12_4 C11_4 106.1(8) . . ?
C16_4 C12_4 C11_4 120.2(11) . . ?
C7_5 P1_5 C1_5 105.3(10) . . ?
C7_5 P1_5 C3_11 106.4(10) . . ?
C1_5 P1_5 C3_11 103.8(10) . . ?
C7_5 P1_5 Pt_1 114.3(7) . . ?
C1_5 P1_5 Pt_1 112.9(7) . . ?
C3_11 P1_5 Pt_1 113.2(9) . . ?
C6_5 C1_5 C2_5 118.7(17) . . ?
C6_5 C1_5 P1_5 121.2(16) . . ?
C2_5 C1_5 P1_5 120.1(16) . . ?
C1_5 C2_5 C3_5 122(2) . . ?
C4_5 C3_5 C2_5 119(2) . . ?
C3_5 C4_5 C5_5 118(2) . . ?
C4_5 C5_5 C6_5 121(2) . . ?
C1_5 C6_5 C5_5 120(2) . . ?
C8_5 C7_5 C12_5 118.5(16) . . ?
C8_5 C7_5 P1_5 119.4(14) . . ?
C12_5 C7_5 P1_5 122.0(15) . . ?
C7_5 C8_5 C9_5 121.6(18) . . ?
C10_5 C9_5 C8_5 119.0(19) . . ?
C11_5 C10_5 C9_5 119.9(19) . . ?
C10_5 C11_5 C12_5 120(2) . . ?
C7_5 C12_5 C11_5 120.6(19) . . ?
C1_6 P1_6 C7_6 103.1(9) . . ?
C1_6 P1_6 C1_11 103.0(9) . . ?
C7_6 P1_6 C1_11 109.1(9) . . ?
C1_6 P1_6 Pt_1 113.6(7) . . ?
C7_6 P1_6 Pt_1 115.0(7) . . ?
C1_11 P1_6 Pt_1 112.0(8) . . ?
C6_6 C1_6 C2_6 118.8(14) . . ?
C6_6 C1_6 P1_6 122.3(12) . . ?
C2_6 C1_6 P1_6 118.8(12) . . ?
C3_6 C2_6 C1_6 121.9(16) . . ?
C4_6 C3_6 C2_6 117.8(17) . . ?
C5_6 C4_6 C3_6 120.7(18) . . ?
C4_6 C5_6 C6_6 122.2(18) . . ?
C1_6 C6_6 C5_6 118.5(16) . . ?
C12_6 C7_6 C8_6 122.1(14) . . ?
C12_6 C7_6 P1_6 119.8(13) . . ?
C8_6 C7_6 P1_6 118.1(13) . . ?
C9_6 C8_6 C7_6 118.2(17) . . ?
C10_6 C9_6 C8_6 120(2) . . ?
C9_6 C10_6 C11_6 120.2(19) . . ?
C12_6 C11_6 C10_6 119.9(18) . . ?
C7_6 C12_6 C11_6 118.5(17) . . ?
C7_7 P1_7 C1_7 103.1(9) . . ?
C7_7 P1_7 C1_12 107.0(10) . . ?
C1_7 P1_7 C1_12 106.0(10) . . ?
C7_7 P1_7 Pt_2 116.1(7) . . ?
C1_7 P1_7 Pt_2 112.7(7) . . ?
C1_12 P1_7 Pt_2 111.2(8) . . ?
C6_7 C1_7 C2_7 118.0(14) . . ?
C6_7 C1_7 P1_7 123.1(13) . . ?
C2_7 C1_7 P1_7 118.6(12) . . ?
C3_7 C2_7 C1_7 121.4(16) . . ?
C2_7 C3_7 C4_7 119.9(17) . . ?
C3_7 C4_7 C5_7 119.2(17) . . ?
C6_7 C5_7 C4_7 119.1(17) . . ?
C1_7 C6_7 C5_7 122.0(16) . . ?
C8_7 C7_7 C12_7 118.9(14) . . ?
C8_7 C7_7 P1_7 121.2(13) . . ?
C12_7 C7_7 P1_7 119.7(13) . . ?
C7_7 C8_7 C9_7 123.6(17) . . ?
C8_7 C9_7 C10_7 118.1(18) . . ?
C11_7 C10_7 C9_7 118.2(18) . . ?
C12_7 C11_7 C10_7 123.1(19) . . ?
C11_7 C12_7 C7_7 117.8(17) . . ?
C3_12 P1_8 C1_8 105.5(12) . . ?
C3_12 P1_8 C7_8 108.9(11) . . ?
C1_8 P1_8 C7_8 102.7(11) . . ?
C3_12 P1_8 Pt_2 112.4(9) . . ?
C1_8 P1_8 Pt_2 110.6(9) . . ?
C7_8 P1_8 Pt_2 115.8(8) . . ?
C6_8 C1_8 C2_8 119.5(18) . . ?
C6_8 C1_8 P1_8 121.2(18) . . ?
C2_8 C1_8 P1_8 119.2(18) . . ?
C1_8 C2_8 C3_8 119(2) . . ?
C4_8 C3_8 C2_8 121(2) . . ?
C3_8 C4_8 C5_8 119(2) . . ?
C6_8 C5_8 C4_8 120(2) . . ?
C1_8 C6_8 C5_8 121(2) . . ?
C12_8 C7_8 C8_8 119.7(17) . . ?
C12_8 C7_8 P1_8 119.4(15) . . ?
C8_8 C7_8 P1_8 120.9(16) . . ?
C7_8 C8_8 C9_8 121(2) . . ?
C8_8 C9_8 C10_8 119(2) . . ?
C11_8 C10_8 C9_8 121(2) . . ?
C10_8 C11_8 C12_8 119(2) . . ?
C7_8 C12_8 C11_8 120.8(19) . . ?
C2_9 C1_9 C13_9 111.4(13) . . ?
C2_9 C1_9 C12_9 107.2(13) . . ?
C13_9 C1_9 C12_9 110.1(13) . . ?
C2_9 C1_9 C14_9 112.5(13) . . ?
C13_9 C1_9 C14_9 107.8(13) . . ?
C12_9 C1_9 C14_9 107.9(13) . . ?
C3_9 C2_9 C7_9 118.0(11) . . ?
C3_9 C2_9 C1_9 119.8(13) . . ?
C7_9 C2_9 C1_9 120.9(12) . . ?
C2_9 C3_9 C4_9 121.5(12) . . ?
C3_9 C4_9 C5_9 118.7(11) . . ?
C3_9 C4_9 C8_9 119.8(13) . . ?
C5_9 C4_9 C8_9 118.9(13) . . ?
C6_9 C5_9 C4_9 120.1(12) . . ?
C5_9 C6_9 C7_9 120.1(12) . . ?
C5_9 C6_9 C1_4 121.7(17) . . ?
C7_9 C6_9 C1_4 117.9(16) . . ?
C6_9 C7_9 C2_9 120.9(12) . . ?
C11_9 C8_9 C4_9 111.6(13) . . ?
C11_9 C8_9 C9_9 108.9(13) . . ?
C4_9 C8_9 C9_9 107.0(12) . . ?
C11_9 C8_9 C10_9 107.8(13) . . ?
C4_9 C8_9 C10_9 110.6(14) . . ?
C9_9 C8_9 C10_9 111.0(14) . . ?
C2_10 C1_10 C12_10 108.4(12) . . ?
C2_10 C1_10 C13_10 112.1(13) . . ?
C12_10 C1_10 C13_10 109.1(13) . . ?
C2_10 C1_10 C14_10 111.2(13) . . ?
C12_10 C1_10 C14_10 107.6(12) . . ?
C13_10 C1_10 C14_10 108.4(13) . . ?
C3_10 C2_10 C7_10 118.0(10) . . ?
C3_10 C2_10 C1_10 122.5(11) . . ?
C7_10 C2_10 C1_10 119.4(11) . . ?
C4_10 C3_10 C2_10 122.5(11) . . ?
C3_10 C4_10 C5_10 117.7(10) . . ?
C3_10 C4_10 C8_10 125.0(11) . . ?
C5_10 C4_10 C8_10 117.1(11) . . ?
C6_10 C5_10 C4_10 120.3(11) . . ?
C5_10 C6_10 C7_10 121.5(12) . . ?
C5_10 C6_10 C1_3 120.3(13) . . ?
C7_10 C6_10 C1_3 118.1(13) . . ?
C6_10 C7_10 C2_10 119.6(11) . . ?
C4_10 C8_10 C9_10 108.3(12) . . ?
C4_10 C8_10 C11_10 113.6(12) . . ?
C9_10 C8_10 C11_10 107.7(13) . . ?
C4_10 C8_10 C10_10 110.6(13) . . ?
C9_10 C8_10 C10_10 108.4(13) . . ?
C11_10 C8_10 C10_10 108.1(13) . . ?
C2_11 C1_11 P1_6 115.4(15) . . ?
C1_11 C2_11 C3_11 116.4(19) . . ?
C2_11 C3_11 P1_5 116.0(16) . . ?
C2_12 C1_12 P1_7 114.3(17) . . ?
C1_12 C2_12 C3_12 116(2) . . ?
C2_12 C3_12 P1_8 114.1(17) . . ?
C4_13 C3_13 C16_13 120.6(18) . 5_665 ?
C3_13 C4_13 C20_13 124.0(11) . . ?
C3_13 C4_13 C5_13 116.9(11) . . ?
C20_13 C4_13 C5_13 119.0(9) . . ?
C17_13 C5_13 C4_13 121.8(10) . . ?
C17_13 C5_13 C5_13 116.8(13) . 5_665 ?
C4_13 C5_13 C5_13 121.1(13) . 5_665 ?
C17_13 C16_13 C3_13 128.7(18) . 5_665 ?
C16_13 C17_13 C18_13 122.8(11) . . ?
C16_13 C17_13 C5_13 115.6(11) . . ?
C18_13 C17_13 C5_13 121.6(10) . . ?
C17_13 C18_13 C19_13 113.9(9) . . ?
C17_13 C18_13 S30_13 125.2(9) . . ?
C19_13 C18_13 S30_13 120.8(9) . . ?
C20_13 C19_13 C18_13 127.1(11) . . ?
C4_13 C20_13 C19_13 116.4(9) . . ?
C4_13 C20_13 S29_13 124.2(9) . . ?
C19_13 C20_13 S29_13 119.3(9) . . ?
O34_13 S29_13 O35_13 110.6(9) . . ?
O34_13 S29_13 O36_13 110.5(9) . . ?
O35_13 S29_13 O36_13 111.4(10) . . ?
O34_13 S29_13 C20_13 108.2(9) . . ?
O35_13 S29_13 C20_13 107.2(8) . . ?
O36_13 S29_13 C20_13 108.8(8) . . ?
O39_13 S30_13 O38_13 111.0(9) . . ?
O39_13 S30_13 O37_13 111.5(9) . . ?
O38_13 S30_13 O37_13 109.8(10) . . ?
O39_13 S30_13 C18_13 108.2(9) . . ?
O38_13 S30_13 C18_13 108.8(9) . . ?
O37_13 S30_13 C18_13 107.5(9) . . ?
C4_14 C3_14 C3_14 123.7(8) . 2_655 ?
C3_14 C4_14 C5_14 116.5(11) . . ?
C3_14 C4_14 C20_14 122.7(10) . . ?
C5_14 C4_14 C20_14 120.8(9) . . ?
C17_14 C5_14 C4_14 119.8(10) . . ?
C17_14 C5_14 C5_14 120.3(6) . 2_655 ?
C4_14 C5_14 C5_14 119.8(6) . 2_655 ?
C17_14 C16_14 C16_14 123.1(8) . 2_655 ?
C5_14 C17_14 C16_14 116.6(10) . . ?
C5_14 C17_14 C18_14 122.2(9) . . ?
C16_14 C17_14 C18_14 121.2(10) . . ?
C19_14 C18_14 C17_14 114.9(8) . . ?
C19_14 C18_14 S30_14 121.4(8) . . ?
C17_14 C18_14 S30_14 123.7(8) . . ?
C18_14 C19_14 C20_14 126.4(10) . . ?
C19_14 C20_14 C4_14 115.8(8) . . ?
C19_14 C20_14 S29_14 121.0(8) . . ?
C4_14 C20_14 S29_14 123.3(8) . . ?
O36_14 S29_14 O35_14 110.8(6) . . ?
O36_14 S29_14 O34_14 112.6(5) . . ?
O35_14 S29_14 O34_14 110.9(6) . . ?
O36_14 S29_14 C20_14 107.7(6) . . ?
O35_14 S29_14 C20_14 105.8(7) . . ?
O34_14 S29_14 C20_14 108.7(6) . . ?
O37_14 S30_14 O39_14 110.3(6) . . ?
O37_14 S30_14 O38_14 112.8(5) . . ?
O39_14 S30_14 O38_14 112.6(6) . . ?
O37_14 S30_14 C18_14 108.6(6) . . ?
O39_14 S30_14 C18_14 105.0(7) . . ?
O38_14 S30_14 C18_14 107.1(6) . . ?
C2_15 C1_15 B7_3 175.8(18) . . ?
C1_15 C2_15 C4_15 174.4(19) . . ?
C2_15 C4_15 C9_15 121.2(12) . . ?
C2_15 C4_15 C5_15 121.7(12) . . ?
C9_15 C4_15 C5_15 117.1(10) . . ?
C4_15 C5_15 C6_15 120.6(11) . . ?
N7_15 C6_15 C5_15 121.1(11) . . ?
C6_15 N7_15 C8_15 119.6(11) . . ?
C6_15 N7_15 Pt_1 119.8(10) . . ?
C8_15 N7_15 Pt_1 120.1(10) . . ?
N7_15 C8_15 C9_15 121.1(11) . . ?
C4_15 C9_15 C8_15 120.4(11) . . ?
C2_16 C1_16 B7_3 173(2) . . ?
C1_16 C2_16 C4_16 175(2) . . ?
C2_16 C4_16 C9_16 122.7(12) . . ?
C2_16 C4_16 C5_16 120.2(12) . . ?
C9_16 C4_16 C5_16 116.8(10) . . ?
C6_16 C5_16 C4_16 120.3(11) . . ?
N7_16 C6_16 C5_16 121.4(12) . . ?
C8_16 N7_16 C6_16 119.1(11) . . ?
C8_16 N7_16 Pt_2 120.5(10) . . ?
C6_16 N7_16 Pt_2 120.4(10) . . ?
N7_16 C8_16 C9_16 121.1(11) . . ?
C4_16 C9_16 C8_16 120.7(11) . . ?
C2_17 C1_17 B7_4 178(2) . . ?
C1_17 C2_17 C4_17 178(3) . . ?
C2_17 C4_17 C9_17 121.6(12) . . ?
C2_17 C4_17 C5_17 120.4(12) . . ?
C9_17 C4_17 C5_17 117.1(10) . . ?
C6_17 C5_17 C4_17 120.9(11) . . ?
N7_17 C6_17 C5_17 120.8(12) . . ?
C6_17 N7_17 C8_17 119.5(11) . . ?
C6_17 N7_17 Pt_2 121.3(10) . . ?
C8_17 N7_17 Pt_2 119.1(10) . . ?
N7_17 C8_17 C9_17 121.7(11) . . ?
C4_17 C9_17 C8_17 119.8(11) . . ?
C2_18 C1_18 B7_4 172(2) . . ?
C1_18 C2_18 C4_18 176(3) . . ?
C2_18 C4_18 C9_18 121.5(12) . . ?
C2_18 C4_18 C5_18 120.8(12) . . ?
C9_18 C4_18 C5_18 117.7(10) . . ?
C6_18 C5_18 C4_18 119.5(11) . . ?
N7_18 C6_18 C5_18 121.1(12) . . ?
C8_18 N7_18 C6_18 120.5(11) . . ?
C8_18 N7_18 Pt_1 119.1(10) . . ?
C6_18 N7_18 Pt_1 120.4(10) . . ?
N7_18 C8_18 C9_18 120.4(11) . . ?
C8_18 C9_18 C4_18 120.6(11) . . ?
O1_20 C1_20 N2_20 119.1(14) . . ?
C1_20 N2_20 C3_20 118.7(9) . . ?
C1_20 N2_20 C4_20 120.9(10) . . ?
C3_20 N2_20 C4_20 120.2(9) . . ?
O1_21 C1_21 N2_21 118.8(14) . . ?
C1_21 N2_21 C3_21 117.5(11) . . ?
C1_21 N2_21 C4_21 118.9(11) . . ?
C3_21 N2_21 C4_21 119.1(11) . . ?
O1_22 C1_22 N2_22 120.6(15) . . ?
C1_22 N2_22 C4_22 120.5(11) . . ?
C1_22 N2_22 C3_22 118.3(11) . . ?
C4_22 N2_22 C3_22 119.9(10) . . ?
O1_23 C1_23 N2_23 119.9(14) . . ?
C1_23 N2_23 C3_23 118.9(9) . . ?
C1_23 N2_23 C4_23 121.1(9) . . ?
C3_23 N2_23 C4_23 120.0(9) . . ?
O1_24 C1_24 N2_24 119.9(15) . . ?
C1_24 N2_24 C3_24 117.8(12) . . ?
C1_24 N2_24 C4_24 119.5(13) . . ?
C3_24 N2_24 C4_24 118.8(12) . . ?
O1_25 C1_25 N2_25 119.7(16) . . ?
C1_25 N2_25 C4_25 120.6(12) . . ?
C1_25 N2_25 C3_25 117.9(13) . . ?
C4_25 N2_25 C3_25 119.6(12) . . ?
O1_26 C1_26 N2_26 119.6(14) . . ?
C1_26 N2_26 C4_26 120.8(9) . . ?
C1_26 N2_26 C3_26 118.7(9) . . ?
C4_26 N2_26 C3_26 120.5(9) . . ?
O1_27 C1_27 N2_27 119.9(15) . . ?
C1_27 N2_27 C3_27 118.1(11) . . ?
C1_27 N2_27 C4_27 120.0(12) . . ?
C3_27 N2_27 C4_27 119.5(11) . . ?
O1_28 C1_28 N2_28 120.6(15) . . ?
C1_28 N2_28 C3_28 118.4(12) . . ?
C1_28 N2_28 C4_28 120.5(12) . . ?
C3_28 N2_28 C4_28 119.5(11) . . ?
O1_29 C1_29 N2_29 119.9(17) . . ?
C1_29 N2_29 C3_30 130(4) . . ?
C1_29 N2_29 C3_29 118.2(12) . . ?
C3_30 N2_29 C3_29 102(4) . . ?
C1_29 N2_29 C4_29 120.2(13) . . ?
C3_30 N2_29 C4_29 21.5(19) . . ?
C3_29 N2_29 C4_29 119.5(14) . . ?
N2_30 C4_29 N2_29 108(6) . . ?
N2_30 C4_29 C1_30 43.1(18) . . ?
N2_29 C4_29 C1_30 114(6) . . ?
O1_30 C1_30 N2_30 120.0(15) . . ?
O1_30 C1_30 C4_29 143(8) . . ?
N2_30 C1_30 C4_29 34(2) . . ?
C4_29 N2_30 C1_30 103(3) . . ?
C4_29 N2_30 C3_30 16(3) . . ?
C1_30 N2_30 C3_30 118.1(13) . . ?
C4_29 N2_30 C4_30 135(3) . . ?
C1_30 N2_30 C4_30 119.9(12) . . ?
C3_30 N2_30 C4_30 119.2(11) . . ?
N2_29 C3_30 N2_30 90(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        20.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.203
