# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compoundD
_database_code_depnum_ccdc_archive 'CCDC 2013353'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H124 Cu4 F24 N12 P12 Pd2'
_chemical_formula_weight         3557.34

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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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                   16.1306(10)
_cell_length_b                   16.6998(11)
_cell_length_c                   18.3422(12)
_cell_angle_alpha                74.727(3)
_cell_angle_beta                 77.311(3)
_cell_angle_gamma                65.227(3)
_cell_volume                     4294.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9546
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      23.74

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            189114
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.640
_diffrn_reflns_theta_max         30.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             22356
_reflns_number_gt                12336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+13.9330P] 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         22356
_refine_ls_number_parameters     938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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
C1 C 0.4120(5) 0.8049(5) 0.3065(4) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.3469 0.8306 0.3172 0.075 Uiso 1 1 calc R U . . .
C2 C 0.4711(5) 0.7528(6) 0.3625(4) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.4538 0.7375 0.4157 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5577(4) 0.7290(4) 0.3251(3) 0.0532(17) Uani 1 1 d . . . . .
H3 H 0.6130 0.6933 0.3473 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5508(4) 0.7672(3) 0.2468(3) 0.0417(14) Uani 1 1 d . . . . .
C5 C 0.6236(4) 0.7556(3) 0.1885(3) 0.0383(13) Uani 1 1 d . . . . .
C6 C 0.6152(4) 0.7883(4) 0.1104(3) 0.0401(13) Uani 1 1 d . . . . .
C7 C 0.6835(4) 0.7846(4) 0.0444(3) 0.0447(14) Uani 1 1 d . . . . .
H7 H 0.7482 0.7537 0.0439 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6376(4) 0.8343(4) -0.0175(3) 0.0443(14) Uani 1 1 d . . . . .
H8 H 0.6645 0.8442 -0.0689 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5421(4) 0.8681(4) 0.0098(3) 0.0394(13) Uani 1 1 d . . . . .
C10 C 0.4563(4) 0.9257(4) -0.0203(3) 0.0400(13) Uani 1 1 d . . . . .
C11 C 0.4288(5) 0.9805(4) -0.0905(3) 0.0490(16) Uani 1 1 d . . . . .
H11 H 0.4677 0.9856 -0.1371 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3346(5) 1.0255(4) -0.0786(3) 0.0509(16) Uani 1 1 d . . . . .
H12 H 0.2965 1.0672 -0.1158 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3052(4) 0.9980(4) -0.0009(3) 0.0417(14) Uani 1 1 d . . . . .
C14 C 0.2199(4) 1.0274(4) 0.0427(4) 0.0461(15) Uani 1 1 d . . . . .
C15 C 0.2011(5) 0.9945(7) 0.1191(5) 0.0946(16) Uani 1 1 d . . . . .
C16 C 0.1114(5) 1.0081(6) 0.1588(5) 0.0946(16) Uani 1 1 d . . . . .
H16 H 0.0553 1.0526 0.1422 0.114 Uiso 1 1 calc R U . . .
C17 C 0.1205(5) 0.9462(6) 0.2245(5) 0.0946(16) Uani 1 1 d . . . . .
H17 H 0.0723 0.9368 0.2614 0.114 Uiso 1 1 calc R U . . .
C18 C 0.2160(5) 0.8985(7) 0.2270(5) 0.0946(16) Uani 1 1 d . . . . .
H18 H 0.2420 0.8509 0.2674 0.114 Uiso 1 1 calc R U . . .
C19 C 0.7198(4) 0.7055(4) 0.2086(3) 0.0416(14) Uani 1 1 d . . . . .
C20 C 0.7742(4) 0.6251(4) 0.1830(3) 0.0457(15) Uani 1 1 d . . . . .
H20 H 0.7506 0.6043 0.1518 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8629(4) 0.5752(4) 0.2030(3) 0.0471(15) Uani 1 1 d . . . . .
H21 H 0.8998 0.5203 0.1861 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8962(4) 0.6068(4) 0.2478(3) 0.0445(14) Uani 1 1 d . . . . .
C23 C 0.8434(4) 0.6878(4) 0.2726(4) 0.0562(18) Uani 1 1 d . . . . .
H23 H 0.8677 0.7099 0.3021 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7548(4) 0.7355(4) 0.2531(4) 0.0543(17) Uani 1 1 d . . . . .
H24 H 0.7176 0.7898 0.2709 0.065 Uiso 1 1 calc R U . . .
C25 C 0.9866(4) 0.5534(4) 0.2703(3) 0.0465(15) Uani 1 1 d . . . . .
C26 C 0.1425(4) 1.1001(4) 0.0030(4) 0.0480(15) Uani 1 1 d . . . . .
C27 C 0.1182(5) 1.0900(5) -0.0611(4) 0.072(2) Uani 1 1 d . . . . .
H27 H 0.1506 1.0357 -0.0798 0.086 Uiso 1 1 calc R U . . .
C28 C 0.0470(5) 1.1586(5) -0.0982(4) 0.074(2) Uani 1 1 d . . . . .
H28 H 0.0293 1.1509 -0.1411 0.089 Uiso 1 1 calc R U . . .
C29 C 0.0018(4) 1.2391(4) -0.0716(3) 0.0464(15) Uani 1 1 d . . . . .
C30 C 0.0255(4) 1.2498(4) -0.0086(3) 0.0437(14) Uani 1 1 d . . . . .
H30 H -0.0062 1.3045 0.0096 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0957(4) 1.1805(4) 0.0285(3) 0.0454(15) Uani 1 1 d . . . . .
H31 H 0.1121 1.1882 0.0721 0.054 Uiso 1 1 calc R U . . .
C32 C 1.0696(4) 0.6899(4) 0.1113(3) 0.0471(15) Uani 1 1 d . . . . .
C33 C 1.1135(4) 0.2746(4) 0.2584(3) 0.0416(14) Uani 1 1 d . . . . .
C34 C 1.0502(4) 0.3114(5) 0.2068(4) 0.0515(16) Uani 1 1 d . . . . .
H34 H 1.0564 0.3566 0.1644 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9790(5) 0.2845(6) 0.2150(4) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.9373 0.3103 0.1779 0.082 Uiso 1 1 calc R U . . .
C36 C 0.9670(5) 0.2202(6) 0.2765(6) 0.083(3) Uani 1 1 d . . . . .
H36 H 0.9179 0.2009 0.2821 0.099 Uiso 1 1 calc R U . . .
C37 C 1.0285(6) 0.1846(7) 0.3298(6) 0.102(3) Uani 1 1 d . . . . .
H37 H 1.0206 0.1413 0.3732 0.122 Uiso 1 1 calc R U . . .
C38 C 1.1008(5) 0.2111(6) 0.3211(5) 0.078(2) Uani 1 1 d . . . . .
H38 H 1.1423 0.1856 0.3582 0.094 Uiso 1 1 calc R U . . .
C39 C 1.3050(4) 0.1996(4) 0.2690(3) 0.0393(13) Uani 1 1 d . . . . .
C40 C 1.3133(4) 0.1285(4) 0.2400(4) 0.0510(16) Uani 1 1 d . . . . .
H40 H 1.2684 0.1344 0.2108 0.061 Uiso 1 1 calc R U . . .
C41 C 1.3886(5) 0.0471(5) 0.2538(4) 0.066(2) Uani 1 1 d . . . . .
H41 H 1.3939 -0.0026 0.2346 0.079 Uiso 1 1 calc R U . . .
C42 C 1.4540(5) 0.0380(5) 0.2941(4) 0.074(2) Uani 1 1 d . . . . .
H42 H 1.5053 -0.0175 0.3017 0.089 Uiso 1 1 calc R U . . .
C43 C 1.4469(5) 0.1072(5) 0.3238(4) 0.070(2) Uani 1 1 d . . . . .
H43 H 1.4924 0.0999 0.3530 0.084 Uiso 1 1 calc R U . . .
C44 C 1.3721(4) 0.1897(4) 0.3114(4) 0.0542(17) Uani 1 1 d . . . . .
H44 H 1.3671 0.2386 0.3317 0.065 Uiso 1 1 calc R U . . .
C45 C 1.4122(3) 0.3483(4) 0.1603(3) 0.0360(12) Uani 1 1 d . . . . .
C46 C 1.4616(4) 0.2740(4) 0.1267(4) 0.0545(17) Uani 1 1 d . . . . .
H46 H 1.4369 0.2631 0.0895 0.065 Uiso 1 1 calc R U . . .
C47 C 1.5479(5) 0.2153(5) 0.1479(6) 0.074(2) Uani 1 1 d . . . . .
H47 H 1.5810 0.1627 0.1267 0.089 Uiso 1 1 calc R U . . .
C48 C 1.5857(4) 0.2333(5) 0.1996(5) 0.064(2) Uani 1 1 d . . . . .
H48 H 1.6443 0.1927 0.2142 0.077 Uiso 1 1 calc R U . . .
C49 C 1.5395(4) 0.3084(5) 0.2294(4) 0.0598(19) Uani 1 1 d . . . . .
H49 H 1.5664 0.3214 0.2637 0.072 Uiso 1 1 calc R U . . .
C50 C 1.4535(4) 0.3661(4) 0.2100(3) 0.0484(15) Uani 1 1 d . . . . .
H50 H 1.4217 0.4190 0.2309 0.058 Uiso 1 1 calc R U . . .
C51 C 1.3115(3) 0.4758(4) 0.0408(3) 0.0348(13) Uani 1 1 d . . . . .
C52 C 1.3714(4) 0.5195(4) 0.0199(4) 0.0486(15) Uani 1 1 d . . . . .
H52 H 1.4082 0.5149 0.0559 0.058 Uiso 1 1 calc R U . . .
C53 C 1.3792(5) 0.5700(5) -0.0528(4) 0.0552(17) Uani 1 1 d . . . . .
H53 H 1.4217 0.5990 -0.0669 0.066 Uiso 1 1 calc R U . . .
C54 C 1.3240(5) 0.5776(5) -0.1046(4) 0.0561(18) Uani 1 1 d . . . . .
H54 H 1.3279 0.6125 -0.1544 0.067 Uiso 1 1 calc R U . . .
C55 C 1.2633(4) 0.5344(4) -0.0840(4) 0.0502(16) Uani 1 1 d . . . . .
H55 H 1.2254 0.5402 -0.1196 0.060 Uiso 1 1 calc R U . . .
C56 C 1.2573(4) 0.4830(4) -0.0119(3) 0.0410(13) Uani 1 1 d . . . . .
H56 H 1.2162 0.4525 0.0016 0.049 Uiso 1 1 calc R U . . .
C57 C 1.2321(4) 0.3549(4) 0.1505(3) 0.0372(13) Uani 1 1 d . . . . .
H57A H 1.2679 0.3056 0.1220 0.045 Uiso 1 1 calc R U . . .
H57B H 1.1732 0.3912 0.1290 0.045 Uiso 1 1 calc R U . . .
C58 C 1.3149(11) 0.3173(7) 0.4605(6) 0.128(2) Uani 1 1 d . . . . .
C59 C 1.2721(10) 0.2608(6) 0.5022(6) 0.128(2) Uani 1 1 d . . . . .
H59 H 1.2070 0.2809 0.5068 0.153 Uiso 1 1 calc R U . . .
C60 C 1.3249(11) 0.1717(7) 0.5387(6) 0.128(2) Uani 1 1 d . . . . .
H60 H 1.2958 0.1324 0.5682 0.153 Uiso 1 1 calc R U . . .
C61 C 1.4140(11) 0.1462(7) 0.5300(6) 0.128(2) Uani 1 1 d . . . . .
H61 H 1.4491 0.0866 0.5532 0.153 Uiso 1 1 calc R U . . .
C62 C 1.4588(10) 0.1979(6) 0.4909(6) 0.128(2) Uani 1 1 d . . . . .
H62 H 1.5240 0.1756 0.4866 0.153 Uiso 1 1 calc R U . . .
C63 C 1.4088(10) 0.2858(7) 0.4560(6) 0.128(2) Uani 1 1 d . . . . .
H63 H 1.4402 0.3239 0.4289 0.153 Uiso 1 1 calc R U . . .
C64 C 1.1793(6) 0.4866(6) 0.4865(4) 0.065(2) Uani 1 1 d . . . . .
C65 C 1.2220(7) 0.4816(6) 0.5462(4) 0.083(3) Uani 1 1 d . . . . .
H65 H 1.2842 0.4416 0.5496 0.100 Uiso 1 1 calc R U . . .
C66 C 1.1762(10) 0.5332(9) 0.6001(5) 0.112(4) Uani 1 1 d . . . . .
H66 H 1.2059 0.5287 0.6412 0.135 Uiso 1 1 calc R U . . .
C67 C 1.0878(10) 0.5911(9) 0.5943(6) 0.111(4) Uani 1 1 d . . . . .
H67 H 1.0572 0.6299 0.6299 0.133 Uiso 1 1 calc R U . . .
C68 C 1.0413(8) 0.5950(8) 0.5384(7) 0.110(4) Uani 1 1 d . . . . .
H68 H 0.9780 0.6326 0.5378 0.132 Uiso 1 1 calc R U . . .
C69 C 1.0880(6) 0.5430(6) 0.4818(5) 0.083(3) Uani 1 1 d . . . . .
H69 H 1.0576 0.5466 0.4414 0.100 Uiso 1 1 calc R U . . .
C70 C 1.3653(4) 0.6085(4) 0.2360(3) 0.0385(13) Uani 1 1 d . . . . .
C71 C 1.4515(4) 0.5783(4) 0.2599(4) 0.0509(16) Uani 1 1 d . . . . .
H71 H 1.4612 0.5467 0.3106 0.061 Uiso 1 1 calc R U . . .
C72 C 1.5223(5) 0.5944(5) 0.2101(5) 0.064(2) Uani 1 1 d . . . . .
H72 H 1.5809 0.5739 0.2266 0.077 Uiso 1 1 calc R U . . .
C73 C 1.5095(5) 0.6396(5) 0.1370(5) 0.066(2) Uani 1 1 d . . . . .
H73 H 1.5600 0.6479 0.1026 0.080 Uiso 1 1 calc R U . . .
C74 C 1.4249(6) 0.6731(5) 0.1129(4) 0.066(2) Uani 1 1 d . . . . .
H74 H 1.4156 0.7070 0.0628 0.080 Uiso 1 1 calc R U . . .
C75 C 1.3530(5) 0.6569(4) 0.1624(4) 0.0542(16) Uani 1 1 d . . . . .
H75 H 1.2942 0.6794 0.1457 0.065 Uiso 1 1 calc R U . . .
C76 C 1.1925(4) 0.6693(4) 0.3374(3) 0.0439(14) Uani 1 1 d . . . . .
C77 C 1.1016(4) 0.7111(5) 0.3207(4) 0.066(2) Uani 1 1 d . . . . .
H77 H 1.0829 0.6924 0.2845 0.080 Uiso 1 1 calc R U . . .
C78 C 1.0395(6) 0.7792(7) 0.3569(6) 0.100(3) Uani 1 1 d . . . . .
H78 H 0.9771 0.8060 0.3473 0.120 Uiso 1 1 calc R U . . .
C79 C 1.0681(6) 0.8092(6) 0.4079(5) 0.095(3) Uani 1 1 d . . . . .
H79 H 1.0259 0.8584 0.4308 0.114 Uiso 1 1 calc R U . . .
C80 C 1.1574(6) 0.7672(5) 0.4246(5) 0.083(3) Uani 1 1 d . . . . .
H80 H 1.1766 0.7858 0.4604 0.099 Uiso 1 1 calc R U . . .
C81 C 1.2194(5) 0.6973(4) 0.3886(4) 0.0598(18) Uani 1 1 d . . . . .
H81 H 1.2811 0.6686 0.3999 0.072 Uiso 1 1 calc R U . . .
C82 C 1.3219(4) 0.4843(4) 0.3673(3) 0.0427(14) Uani 1 1 d . . . . .
H82A H 1.3813 0.4416 0.3467 0.051 Uiso 1 1 calc R U . . .
H82B H 1.3340 0.5081 0.4062 0.051 Uiso 1 1 calc R U . . .
N1 N 0.5302(3) 0.8396(3) 0.0861(2) 0.0372(11) Uani 1 1 d . . . . .
N2 N 0.4561(3) 0.8139(3) 0.2387(3) 0.0408(11) Uani 1 1 d . . . . .
N3 N 0.3819(3) 0.9365(3) 0.0320(3) 0.0412(11) Uani 1 1 d . . . . .
N4 N 0.2647(4) 0.9276(4) 0.1671(3) 0.0721(19) Uani 1 1 d . . . . .
N5 N 1.0581(3) 0.5094(3) 0.2887(3) 0.0490(13) Uani 1 1 d . . . . .
N6 N 1.1268(3) 0.6346(3) 0.1445(3) 0.0477(13) Uani 1 1 d . . . . .
P1 P 1.20926(9) 0.30759(9) 0.25219(8) 0.0364(3) Uani 1 1 d . . . . .
P2 P 1.29685(9) 0.42535(9) 0.14052(8) 0.0333(3) Uani 1 1 d . . . . .
P3 P 1.27067(9) 0.57730(9) 0.29007(8) 0.0358(3) Uani 1 1 d . . . . .
P4 P 1.24444(13) 0.42632(12) 0.41081(9) 0.0507(4) Uani 1 1 d . . . . .
Cu1 Cu 1.17637(5) 0.41582(5) 0.32009(4) 0.04101(19) Uani 1 1 d . . . . .
Cu2 Cu 1.22295(4) 0.53955(4) 0.20335(4) 0.03490(17) Uani 1 1 d . . . . .
Pd1 Pd 0.40427(3) 0.87841(3) 0.13736(2) 0.03898(13) Uani 1 1 d . . . . .
F1 F 1.0354(2) 0.5216(2) 0.06515(19) 0.0484(8) Uani 1 1 d . . . . .
F2 F 0.9439(2) 0.4491(2) 0.06347(19) 0.0501(9) Uani 1 1 d . . . . .
F3 F 0.9116(2) 0.5924(2) -0.0007(2) 0.0497(9) Uani 1 1 d . . . . .
P5 P 1.0000 0.5000 0.0000 0.0376(5) Uani 1 2 d S . P . .
F4 F 0.5634(5) 0.5276(5) 0.4296(4) 0.159(3) Uani 1 1 d . . . . .
F5 F 0.4966(5) 0.4315(5) 0.4570(5) 0.160(3) Uani 1 1 d . . . . .
F6 F 0.4118(3) 0.5763(4) 0.4648(3) 0.1007(17) Uani 1 1 d . . . . .
P6 P 0.5000 0.5000 0.5000 0.0770(9) Uani 1 2 d S . P . .
F7 F 0.2493(4) -0.0282(4) 0.7941(3) 0.117(2) Uani 1 1 d . . . . .
F8 F 0.2195(9) -0.0807(7) 0.7161(7) 0.248(7) Uani 1 1 d . . . . .
F9 F 0.2981(5) -0.0122(7) 0.6698(5) 0.201(5) Uani 1 1 d . . . . .
F10 F 0.1618(7) 0.0595(8) 0.6483(5) 0.305(9) Uani 1 1 d . . . . .
F11 F 0.1084(5) 0.0265(7) 0.7683(7) 0.207(4) Uani 1 1 d . . . . .
F12 F 0.1780(8) 0.1097(5) 0.7356(6) 0.217(5) Uani 1 1 d . . . . .
P7 P 0.20719(17) 0.01798(17) 0.71889(14) 0.0917(9) 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
C1 N2 1.294(8) . ?
C1 C2 1.410(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 N2 1.415(7) . ?
C5 C6 1.408(8) . ?
C5 C19 1.499(7) . ?
C6 N1 1.377(6) . ?
C6 C7 1.442(8) . ?
C7 C8 1.373(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(8) . ?
C8 H8 0.9500 . ?
C9 N1 1.352(7) . ?
C9 C10 1.445(7) . ?
C10 N3 1.339(7) . ?
C10 C11 1.409(8) . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(9) . ?
C12 H12 0.9500 . ?
C13 N3 1.373(6) . ?
C13 C14 1.389(9) . ?
C14 C15 1.381(10) . ?
C14 C26 1.492(7) . ?
C15 N4 1.412(9) . ?
C15 C16 1.422(11) . ?
C16 C17 1.355(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(10) . ?
C17 H17 0.9500 . ?
C18 N4 1.311(10) . ?
C18 H18 0.9500 . ?
C19 C24 1.375(8) . ?
C19 C20 1.399(8) . ?
C20 C21 1.396(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(8) . ?
C22 C25 1.440(8) . ?
C23 C24 1.387(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N5 1.146(7) . ?
C26 C31 1.386(8) . ?
C26 C27 1.388(9) . ?
C27 C28 1.387(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(8) . ?
C29 C32 1.426(7) 2_675 ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N6 1.145(7) . ?
C32 C29 1.426(7) 2_675 ?
C33 C34 1.381(8) . ?
C33 C38 1.389(9) . ?
C33 P1 1.817(6) . ?
C34 C35 1.366(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.370(8) . ?
C39 C44 1.400(8) . ?
C39 P1 1.821(5) . ?
C40 C41 1.399(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.353(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.357(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(8) . ?
C45 C50 1.392(8) . ?
C45 P2 1.814(5) . ?
C46 C47 1.394(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.352(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.376(9) . ?
C51 C56 1.391(7) . ?
C51 P2 1.810(6) . ?
C52 C53 1.389(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 P2 1.828(6) . ?
C57 P1 1.846(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.369(18) . ?
C58 C59 1.375(17) . ?
C58 P4 1.812(10) . ?
C59 C60 1.432(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.302(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.324(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.398(13) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.384(12) . ?
C64 C65 1.384(11) . ?
C64 P4 1.803(8) . ?
C65 C66 1.364(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.355(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.372(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.408(13) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.387(9) . ?
C70 C71 1.395(8) . ?
C70 P3 1.820(6) . ?
C71 C72 1.372(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.367(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.366(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(10) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.368(9) . ?
C76 C77 1.399(8) . ?
C76 P3 1.817(5) . ?
C77 C78 1.374(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.403(13) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.390(9) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 P4 1.818(7) . ?
C82 P3 1.839(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N1 Pd1 1.952(4) . ?
N2 Pd1 2.047(4) . ?
N3 Pd1 1.958(4) . ?
N4 Pd1 2.046(5) . ?
N5 Cu1 1.981(5) . ?
N6 Cu2 1.965(5) . ?
P1 Cu1 2.2785(16) . ?
P2 Cu2 2.2441(15) . ?
P3 Cu2 2.2343(15) . ?
P4 Cu1 2.2635(17) . ?
Cu1 Cu2 2.7717(10) . ?
F1 P5 1.607(3) . ?
F2 P5 1.599(4) . ?
F3 P5 1.603(3) . ?
P5 F2 1.599(4) 2_765 ?
P5 F3 1.603(3) 2_765 ?
P5 F1 1.607(3) 2_765 ?
F4 P6 1.558(7) . ?
F5 P6 1.575(6) . ?
F6 P6 1.586(4) . ?
P6 F4 1.559(7) 2_666 ?
P6 F5 1.574(6) 2_666 ?
P6 F6 1.586(4) 2_666 ?
F7 P7 1.540(5) . ?
F8 P7 1.589(11) . ?
F9 P7 1.502(7) . ?
F10 P7 1.487(7) . ?
F11 P7 1.620(10) . ?
F12 P7 1.498(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 112.7(6) . . ?
N2 C1 H1 123.7 . . ?
C2 C1 H1 123.7 . . ?
C3 C2 C1 106.0(6) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N2 126.6(5) . . ?
C5 C4 C3 125.8(5) . . ?
N2 C4 C3 107.5(5) . . ?
C4 C5 C6 125.3(5) . . ?
C4 C5 C19 118.7(5) . . ?
C6 C5 C19 116.0(5) . . ?
N1 C6 C5 120.6(5) . . ?
N1 C6 C7 107.7(5) . . ?
C5 C6 C7 131.5(5) . . ?
C8 C7 C6 107.2(5) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.0(5) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N1 C9 C8 109.5(5) . . ?
N1 C9 C10 112.3(5) . . ?
C8 C9 C10 138.1(5) . . ?
N3 C10 C11 109.1(5) . . ?
N3 C10 C9 114.0(5) . . ?
C11 C10 C9 136.7(6) . . ?
C12 C11 C10 106.9(6) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C11 C12 C13 107.5(5) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
N3 C13 C14 121.0(5) . . ?
N3 C13 C12 107.2(5) . . ?
C14 C13 C12 131.6(5) . . ?
C15 C14 C13 125.4(5) . . ?
C15 C14 C26 117.7(6) . . ?
C13 C14 C26 116.9(5) . . ?
C14 C15 N4 126.5(7) . . ?
C14 C15 C16 124.8(7) . . ?
N4 C15 C16 107.4(7) . . ?
C17 C16 C15 107.7(7) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
C16 C17 C18 106.1(8) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
N4 C18 C17 112.1(7) . . ?
N4 C18 H18 123.9 . . ?
C17 C18 H18 123.9 . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 C5 121.5(5) . . ?
C20 C19 C5 118.9(5) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 C25 118.6(5) . . ?
C23 C22 C25 120.1(6) . . ?
C24 C23 C22 118.7(6) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C19 C24 C23 121.1(5) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N5 C25 C22 178.5(7) . . ?
C31 C26 C27 118.8(5) . . ?
C31 C26 C14 120.0(5) . . ?
C27 C26 C14 121.2(5) . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 C32 120.6(5) . 2_675 ?
C28 C29 C32 118.7(5) . 2_675 ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
N6 C32 C29 178.0(7) . 2_675 ?
C34 C33 C38 117.8(6) . . ?
C34 C33 P1 124.5(5) . . ?
C38 C33 P1 117.7(5) . . ?
C35 C34 C33 121.7(6) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 118.2(8) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 121.1(8) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C33 120.5(8) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 119.5(5) . . ?
C40 C39 P1 121.4(5) . . ?
C44 C39 P1 119.1(5) . . ?
C39 C40 C41 119.3(6) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 121.2(7) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 119.6(7) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C50 118.7(5) . . ?
C46 C45 P2 122.8(4) . . ?
C50 C45 P2 118.5(4) . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 121.2(6) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C52 C51 C56 119.2(5) . . ?
C52 C51 P2 116.5(4) . . ?
C56 C51 P2 123.6(5) . . ?
C51 C52 C53 121.3(6) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 118.8(7) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.5(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 119.9(6) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
P2 C57 P1 109.4(3) . . ?
P2 C57 H57A 109.8 . . ?
P1 C57 H57A 109.8 . . ?
P2 C57 H57B 109.8 . . ?
P1 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C63 C58 C59 117.8(11) . . ?
C63 C58 P4 124.2(10) . . ?
C59 C58 P4 117.9(11) . . ?
C58 C59 C60 120.4(14) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 117.9(13) . . ?
C61 C60 H60 121.1 . . ?
C59 C60 H60 121.1 . . ?
C60 C61 C62 124.2(12) . . ?
C60 C61 H61 117.9 . . ?
C62 C61 H61 117.9 . . ?
C61 C62 C63 119.0(14) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C58 C63 C62 120.6(13) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C69 C64 C65 120.0(8) . . ?
C69 C64 P4 119.6(6) . . ?
C65 C64 P4 120.2(7) . . ?
C66 C65 C64 121.1(10) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 C65 119.2(11) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 121.6(10) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C67 C68 C69 119.7(11) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 118.2(9) . . ?
C64 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C75 C70 C71 118.4(6) . . ?
C75 C70 P3 116.5(5) . . ?
C71 C70 P3 124.6(5) . . ?
C72 C71 C70 119.8(7) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C73 C72 C71 120.8(7) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 120.7(8) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.1(8) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C70 121.1(7) . . ?
C74 C75 H75 119.4 . . ?
C70 C75 H75 119.4 . . ?
C81 C76 C77 119.9(6) . . ?
C81 C76 P3 122.3(4) . . ?
C77 C76 P3 117.8(5) . . ?
C78 C77 C76 119.7(7) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 120.1(8) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 119.8(7) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 119.6(8) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C76 C81 C80 120.8(7) . . ?
C76 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
P4 C82 P3 110.1(3) . . ?
P4 C82 H82A 109.6 . . ?
P3 C82 H82A 109.6 . . ?
P4 C82 H82B 109.6 . . ?
P3 C82 H82B 109.6 . . ?
H82A C82 H82B 108.2 . . ?
C9 N1 C6 108.6(5) . . ?
C9 N1 Pd1 117.3(3) . . ?
C6 N1 Pd1 134.1(4) . . ?
C1 N2 C4 106.4(5) . . ?
C1 N2 Pd1 128.7(4) . . ?
C4 N2 Pd1 124.9(4) . . ?
C10 N3 C13 109.4(5) . . ?
C10 N3 Pd1 116.6(3) . . ?
C13 N3 Pd1 133.3(4) . . ?
C18 N4 C15 106.4(6) . . ?
C18 N4 Pd1 129.0(5) . . ?
C15 N4 Pd1 124.2(5) . . ?
C25 N5 Cu1 170.3(5) . . ?
C32 N6 Cu2 178.7(5) . . ?
C33 P1 C39 102.4(3) . . ?
C33 P1 C57 105.1(3) . . ?
C39 P1 C57 104.7(2) . . ?
C33 P1 Cu1 113.39(19) . . ?
C39 P1 Cu1 121.8(2) . . ?
C57 P1 Cu1 107.99(18) . . ?
C51 P2 C45 104.2(2) . . ?
C51 P2 C57 108.0(3) . . ?
C45 P2 C57 105.7(3) . . ?
C51 P2 Cu2 106.28(18) . . ?
C45 P2 Cu2 118.70(19) . . ?
C57 P2 Cu2 113.17(18) . . ?
C76 P3 C70 107.5(3) . . ?
C76 P3 C82 105.0(3) . . ?
C70 P3 C82 105.1(3) . . ?
C76 P3 Cu2 120.06(19) . . ?
C70 P3 Cu2 103.01(19) . . ?
C82 P3 Cu2 115.1(2) . . ?
C64 P4 C58 103.6(5) . . ?
C64 P4 C82 101.3(3) . . ?
C58 P4 C82 105.8(5) . . ?
C64 P4 Cu1 122.2(3) . . ?
C58 P4 Cu1 112.5(3) . . ?
C82 P4 Cu1 109.93(19) . . ?
N5 Cu1 P4 122.04(15) . . ?
N5 Cu1 P1 104.24(15) . . ?
P4 Cu1 P1 133.59(6) . . ?
N5 Cu1 Cu2 74.42(16) . . ?
P4 Cu1 Cu2 97.37(5) . . ?
P1 Cu1 Cu2 98.12(5) . . ?
N6 Cu2 P3 117.79(16) . . ?
N6 Cu2 P2 108.91(15) . . ?
P3 Cu2 P2 129.47(5) . . ?
N6 Cu2 Cu1 119.13(16) . . ?
P3 Cu2 Cu1 87.69(5) . . ?
P2 Cu2 Cu1 85.87(5) . . ?
N1 Pd1 N3 79.70(18) . . ?
N1 Pd1 N4 167.3(2) . . ?
N3 Pd1 N4 87.9(2) . . ?
N1 Pd1 N2 88.42(18) . . ?
N3 Pd1 N2 167.8(2) . . ?
N4 Pd1 N2 104.1(2) . . ?
F2 P5 F2 180.0 . 2_765 ?
F2 P5 F3 90.00(18) . 2_765 ?
F2 P5 F3 90.00(18) 2_765 2_765 ?
F2 P5 F3 90.00(18) . . ?
F2 P5 F3 90.00(18) 2_765 . ?
F3 P5 F3 180.0 2_765 . ?
F2 P5 F1 90.41(18) . . ?
F2 P5 F1 89.59(18) 2_765 . ?
F3 P5 F1 89.77(16) 2_765 . ?
F3 P5 F1 90.23(16) . . ?
F2 P5 F1 89.59(18) . 2_765 ?
F2 P5 F1 90.41(18) 2_765 2_765 ?
F3 P5 F1 90.23(16) 2_765 2_765 ?
F3 P5 F1 89.77(16) . 2_765 ?
F1 P5 F1 180.0 . 2_765 ?
F4 P6 F4 180.0(4) . 2_666 ?
F4 P6 F5 91.5(5) . 2_666 ?
F4 P6 F5 88.5(5) 2_666 2_666 ?
F4 P6 F5 88.5(5) . . ?
F4 P6 F5 91.5(5) 2_666 . ?
F5 P6 F5 180.0 2_666 . ?
F4 P6 F6 90.4(3) . . ?
F4 P6 F6 89.6(3) 2_666 . ?
F5 P6 F6 89.2(3) 2_666 . ?
F5 P6 F6 90.8(3) . . ?
F4 P6 F6 89.6(3) . 2_666 ?
F4 P6 F6 90.4(3) 2_666 2_666 ?
F5 P6 F6 90.8(3) 2_666 2_666 ?
F5 P6 F6 89.2(3) . 2_666 ?
F6 P6 F6 180.0 . 2_666 ?
F10 P7 F12 89.5(6) . . ?
F10 P7 F9 88.5(5) . . ?
F12 P7 F9 113.9(8) . . ?
F10 P7 F7 176.0(8) . . ?
F12 P7 F7 92.3(5) . . ?
F9 P7 F7 94.1(4) . . ?
F10 P7 F8 93.8(7) . . ?
F12 P7 F8 166.8(8) . . ?
F9 P7 F8 79.0(6) . . ?
F7 P7 F8 83.7(4) . . ?
F10 P7 F11 89.7(6) . . ?
F12 P7 F11 81.2(6) . . ?
F9 P7 F11 164.8(7) . . ?
F7 P7 F11 86.9(5) . . ?
F8 P7 F11 86.1(7) . . ?

_refine_diff_density_max         1.850
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.103




####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2013464'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;cnrs  iscr
France
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C228 H160 Cl0 Cu4 F24 N24 Ni4 P12'
_chemical_formula_sum            'C228 H160 Cl0 Cu4 F24 N24 Ni4 P12'
_chemical_formula_weight         4552.44

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.207(2)
_cell_length_b                   26.995(4)
_cell_length_c                   28.766(4)
_cell_angle_alpha                73.564(4)
_cell_angle_beta                 86.988(4)
_cell_angle_gamma                72.007(4)
_cell_volume                     12888(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9356
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.55

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4640
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            299483
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.57
_reflns_number_total             59120
_reflns_number_gt                34792
_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)+(0.1972P)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         59120
_refine_ls_number_parameters     2665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2957
_refine_ls_wR_factor_gt          0.2674
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6226(3) 0.2577(2) 0.2106(2) 0.0352(12) Uani 1 1 d . . .
C2 C 0.6751(4) 0.2843(3) 0.1879(3) 0.0501(16) Uani 1 1 d . . .
H2 H 0.7056 0.2950 0.2057 0.060 Uiso 1 1 calc R . .
C3 C 0.6803(5) 0.2940(3) 0.1388(3) 0.067(2) Uani 1 1 d . . .
H3 H 0.7161 0.3109 0.1235 0.080 Uiso 1 1 calc R . .
C4 C 0.6374(5) 0.2808(4) 0.1120(3) 0.070(3) Uani 1 1 d . . .
H4 H 0.6427 0.2893 0.0786 0.084 Uiso 1 1 calc R . .
C5 C 0.5843(5) 0.2547(3) 0.1326(3) 0.060(2) Uani 1 1 d . . .
H5 H 0.5556 0.2442 0.1136 0.072 Uiso 1 1 calc R . .
C6 C 0.5746(4) 0.2442(2) 0.1830(2) 0.0414(14) Uani 1 1 d . . .
H6 H 0.5372 0.2287 0.1976 0.050 Uiso 1 1 calc R . .
C7 C 0.7012(3) 0.2362(2) 0.3016(2) 0.0350(12) Uani 1 1 d . . .
C8 C 0.7678(4) 0.2036(3) 0.2875(3) 0.0447(15) Uani 1 1 d . . .
H8 H 0.7645 0.1879 0.2632 0.054 Uiso 1 1 calc R . .
C9 C 0.8388(4) 0.1937(3) 0.3084(3) 0.0529(17) Uani 1 1 d . . .
H9 H 0.8829 0.1715 0.2983 0.063 Uiso 1 1 calc R . .
C10 C 0.8442(4) 0.2163(3) 0.3438(3) 0.060(2) Uani 1 1 d . . .
H10 H 0.8924 0.2108 0.3572 0.072 Uiso 1 1 calc R . .
C11 C 0.7788(5) 0.2477(3) 0.3603(4) 0.069(2) Uani 1 1 d . . .
H11 H 0.7823 0.2620 0.3857 0.083 Uiso 1 1 calc R . .
C12 C 0.7073(4) 0.2574(3) 0.3382(3) 0.0518(18) Uani 1 1 d . . .
H12 H 0.6630 0.2788 0.3487 0.062 Uiso 1 1 calc R . .
C13 C 0.5829(3) 0.1852(2) 0.29882(19) 0.0268(10) Uani 1 1 d . . .
H13A H 0.6280 0.1551 0.2973 0.032 Uiso 1 1 calc R . .
H13B H 0.5417 0.1852 0.2787 0.032 Uiso 1 1 calc R . .
C14 C 0.5256(3) 0.1140(2) 0.3766(2) 0.0318(11) Uani 1 1 d . . .
C15 C 0.4723(4) 0.1086(3) 0.3478(3) 0.0437(14) Uani 1 1 d . . .
H15 H 0.4543 0.1357 0.3191 0.052 Uiso 1 1 calc R . .
C16 C 0.4445(5) 0.0649(3) 0.3597(4) 0.066(2) Uani 1 1 d . . .
H16 H 0.4103 0.0609 0.3393 0.080 Uiso 1 1 calc R . .
C17 C 0.4721(5) 0.0252(3) 0.4065(4) 0.067(2) Uani 1 1 d . . .
H17 H 0.4529 -0.0041 0.4168 0.081 Uiso 1 1 calc R . .
C18 C 0.5237(5) 0.0296(3) 0.4346(3) 0.0535(18) Uani 1 1 d . . .
H18 H 0.5406 0.0035 0.4640 0.064 Uiso 1 1 calc R . .
C19 C 0.5525(4) 0.0735(3) 0.4199(2) 0.0436(14) Uani 1 1 d . . .
H19 H 0.5901 0.0758 0.4391 0.052 Uiso 1 1 calc R . .
C20 C 0.6407(3) 0.1566(2) 0.3976(2) 0.0335(12) Uani 1 1 d . . .
C21 C 0.6393(4) 0.1773(3) 0.4372(2) 0.0471(15) Uani 1 1 d . . .
H21 H 0.5943 0.2017 0.4439 0.057 Uiso 1 1 calc R . .
C22 C 0.7047(4) 0.1611(4) 0.4661(3) 0.067(2) Uani 1 1 d . . .
H22 H 0.7037 0.1755 0.4920 0.080 Uiso 1 1 calc R . .
C23 C 0.7715(5) 0.1245(4) 0.4580(3) 0.067(2) Uani 1 1 d . . .
H23 H 0.8148 0.1144 0.4783 0.081 Uiso 1 1 calc R . .
C24 C 0.7748(4) 0.1024(3) 0.4196(3) 0.0558(18) Uani 1 1 d . . .
H24 H 0.8198 0.0769 0.4144 0.067 Uiso 1 1 calc R . .
C25 C 0.7097(4) 0.1190(3) 0.3891(2) 0.0417(14) Uani 1 1 d . . .
H25 H 0.7117 0.1052 0.3628 0.050 Uiso 1 1 calc R . .
C31 C 0.5772(3) 0.4080(2) 0.3162(2) 0.0306(11) Uani 1 1 d . . .
C32 C 0.6445(3) 0.3866(2) 0.3465(2) 0.0343(12) Uani 1 1 d . . .
H32 H 0.6482 0.3580 0.3744 0.041 Uiso 1 1 calc R . .
C33 C 0.7053(4) 0.4081(3) 0.3349(2) 0.0417(14) Uani 1 1 d . . .
H33 H 0.7504 0.3933 0.3543 0.050 Uiso 1 1 calc R . .
C34 C 0.6987(4) 0.4504(3) 0.2953(2) 0.0466(15) Uani 1 1 d . . .
H34 H 0.7392 0.4652 0.2882 0.056 Uiso 1 1 calc R . .
C35 C 0.6336(4) 0.4725(3) 0.2650(2) 0.0510(17) Uani 1 1 d . . .
H35 H 0.6305 0.5017 0.2378 0.061 Uiso 1 1 calc R . .
C36 C 0.5723(4) 0.4507(3) 0.2753(2) 0.0446(15) Uani 1 1 d . . .
H36 H 0.5285 0.4650 0.2547 0.054 Uiso 1 1 calc R . .
C37 C 0.4115(3) 0.4361(2) 0.31805(19) 0.0295(11) Uani 1 1 d . . .
C38 C 0.4083(4) 0.4826(2) 0.3311(2) 0.0340(12) Uani 1 1 d . . .
H38 H 0.4527 0.4862 0.3426 0.041 Uiso 1 1 calc R . .
C39 C 0.3391(4) 0.5234(2) 0.3269(2) 0.0434(15) Uani 1 1 d . . .
H39 H 0.3371 0.5546 0.3353 0.052 Uiso 1 1 calc R . .
C40 C 0.2735(4) 0.5187(3) 0.3104(3) 0.0456(15) Uani 1 1 d . . .
H40 H 0.2272 0.5466 0.3076 0.055 Uiso 1 1 calc R . .
C41 C 0.2756(4) 0.4725(3) 0.2979(3) 0.0484(16) Uani 1 1 d . . .
H41 H 0.2303 0.4693 0.2874 0.058 Uiso 1 1 calc R . .
C42 C 0.3447(3) 0.4306(2) 0.3008(2) 0.0326(12) Uani 1 1 d . . .
H42 H 0.3464 0.4000 0.2915 0.039 Uiso 1 1 calc R . .
C43 C 0.5048(3) 0.3475(2) 0.39320(18) 0.0284(11) Uani 1 1 d . . .
H43A H 0.5576 0.3249 0.4025 0.034 Uiso 1 1 calc R . .
H43B H 0.4930 0.3761 0.4091 0.034 Uiso 1 1 calc R . .
C44 C 0.3436(3) 0.3527(2) 0.41411(18) 0.0255(10) Uani 1 1 d . . .
C45 C 0.3278(3) 0.4021(2) 0.4254(2) 0.0349(12) Uani 1 1 d . . .
H45 H 0.3682 0.4128 0.4335 0.042 Uiso 1 1 calc R . .
C46 C 0.2527(4) 0.4351(3) 0.4246(2) 0.0432(14) Uani 1 1 d . . .
H46 H 0.2433 0.4684 0.4309 0.052 Uiso 1 1 calc R . .
C47 C 0.1909(4) 0.4193(2) 0.4144(3) 0.0442(15) Uani 1 1 d . . .
H47 H 0.1403 0.4410 0.4153 0.053 Uiso 1 1 calc R . .
C48 C 0.2062(4) 0.3702(3) 0.4026(2) 0.0431(14) Uani 1 1 d . . .
H48 H 0.1655 0.3596 0.3950 0.052 Uiso 1 1 calc R . .
C49 C 0.2802(3) 0.3379(2) 0.4023(2) 0.0353(12) Uani 1 1 d . . .
H49 H 0.2893 0.3056 0.3942 0.042 Uiso 1 1 calc R . .
C50 C 0.4651(3) 0.2814(2) 0.48047(19) 0.0292(11) Uani 1 1 d . . .
C51 C 0.4094(4) 0.2693(2) 0.5124(2) 0.0392(13) Uani 1 1 d . . .
H51 H 0.3599 0.2753 0.5006 0.047 Uiso 1 1 calc R . .
C52 C 0.4263(5) 0.2486(3) 0.5617(2) 0.0499(17) Uani 1 1 d . . .
H52 H 0.3886 0.2406 0.5830 0.060 Uiso 1 1 calc R . .
C53 C 0.5003(5) 0.2399(2) 0.5793(2) 0.0482(17) Uani 1 1 d . . .
H53 H 0.5128 0.2253 0.6123 0.058 Uiso 1 1 calc R . .
C54 C 0.5550(4) 0.2529(2) 0.5475(2) 0.0437(15) Uani 1 1 d . . .
H54 H 0.6038 0.2483 0.5595 0.052 Uiso 1 1 calc R . .
C55 C 0.5389(4) 0.2724(2) 0.4987(2) 0.0383(13) Uani 1 1 d . . .
H55 H 0.5772 0.2797 0.4777 0.046 Uiso 1 1 calc R . .
C101 C 0.3380(3) 0.0991(2) 0.8878(2) 0.0334(12) Uani 1 1 d . . .
C102 C 0.3600(4) 0.0604(2) 0.9319(2) 0.0391(13) Uani 1 1 d . . .
H102 H 0.3240 0.0575 0.9559 0.047 Uiso 1 1 calc R . .
C103 C 0.4351(4) 0.0260(3) 0.9409(3) 0.0459(15) Uani 1 1 d . . .
H103 H 0.4494 0.0002 0.9708 0.055 Uiso 1 1 calc R . .
C104 C 0.4890(4) 0.0303(3) 0.9050(3) 0.0496(16) Uani 1 1 d . . .
H104 H 0.5397 0.0076 0.9108 0.060 Uiso 1 1 calc R . .
C105 C 0.4664(4) 0.0689(3) 0.8603(3) 0.0544(18) Uani 1 1 d . . .
H105 H 0.5017 0.0715 0.8359 0.065 Uiso 1 1 calc R . .
C106 C 0.3926(4) 0.1028(3) 0.8524(2) 0.0406(14) Uani 1 1 d . . .
H106 H 0.3784 0.1291 0.8228 0.049 Uiso 1 1 calc R . .
C107 C 0.1782(3) 0.1218(2) 0.91790(19) 0.0313(11) Uani 1 1 d . . .
C108 C 0.1809(4) 0.0684(3) 0.9245(2) 0.0393(13) Uani 1 1 d . . .
H108 H 0.2184 0.0469 0.9092 0.047 Uiso 1 1 calc R . .
C109 C 0.1293(5) 0.0463(3) 0.9531(2) 0.0513(17) Uani 1 1 d . . .
H109 H 0.1339 0.0098 0.9585 0.062 Uiso 1 1 calc R . .
C110 C 0.0708(5) 0.0791(3) 0.9734(3) 0.0549(18) Uani 1 1 d . . .
H110 H 0.0334 0.0655 0.9910 0.066 Uiso 1 1 calc R . .
C111 C 0.0682(4) 0.1334(3) 0.9675(2) 0.0499(17) Uani 1 1 d . . .
H111 H 0.0297 0.1554 0.9818 0.060 Uiso 1 1 calc R . .
C112 C 0.1230(4) 0.1538(3) 0.9403(2) 0.0394(14) Uani 1 1 d . . .
H112 H 0.1223 0.1892 0.9373 0.047 Uiso 1 1 calc R . .
C113 C 0.2079(3) 0.1560(2) 0.81716(19) 0.0278(10) Uani 1 1 d . . .
H11A H 0.2486 0.1577 0.7942 0.033 Uiso 1 1 calc R . .
H11B H 0.1943 0.1234 0.8191 0.033 Uiso 1 1 calc R . .
C114 C 0.0419(3) 0.1995(2) 0.8276(2) 0.0350(12) Uani 1 1 d . . .
C115 C 0.0301(4) 0.1494(2) 0.8353(2) 0.0387(13) Uani 1 1 d . . .
H115 H 0.0657 0.1222 0.8247 0.046 Uiso 1 1 calc R . .
C116 C -0.0353(4) 0.1399(3) 0.8590(3) 0.0479(16) Uani 1 1 d . . .
H116 H -0.0422 0.1060 0.8653 0.057 Uiso 1 1 calc R . .
C117 C -0.0889(4) 0.1803(3) 0.8729(3) 0.0580(19) Uani 1 1 d . . .
H117 H -0.1325 0.1736 0.8883 0.070 Uiso 1 1 calc R . .
C118 C -0.0800(4) 0.2311(3) 0.8648(3) 0.062(2) Uani 1 1 d . . .
H118 H -0.1172 0.2585 0.8743 0.074 Uiso 1 1 calc R . .
C119 C -0.0132(4) 0.2403(3) 0.8419(3) 0.0553(19) Uani 1 1 d . . .
H119 H -0.0061 0.2742 0.8363 0.066 Uiso 1 1 calc R . .
C120 C 0.1044(3) 0.2163(2) 0.7334(2) 0.0341(12) Uani 1 1 d . . .
C121 C 0.0301(4) 0.2265(3) 0.7166(2) 0.0417(14) Uani 1 1 d . . .
H121 H -0.0107 0.2307 0.7375 0.050 Uiso 1 1 calc R . .
C122 C 0.0161(5) 0.2306(3) 0.6679(3) 0.0547(18) Uani 1 1 d . . .
H122 H -0.0341 0.2382 0.6564 0.066 Uiso 1 1 calc R . .
C123 C 0.0762(5) 0.2235(3) 0.6373(3) 0.062(2) Uani 1 1 d . . .
H123 H 0.0668 0.2248 0.6055 0.074 Uiso 1 1 calc R . .
C124 C 0.1490(5) 0.2145(3) 0.6531(2) 0.0536(18) Uani 1 1 d . . .
H124 H 0.1893 0.2106 0.6318 0.064 Uiso 1 1 calc R . .
C125 C 0.1638(4) 0.2112(3) 0.7014(2) 0.0445(15) Uani 1 1 d . . .
H125 H 0.2139 0.2055 0.7120 0.053 Uiso 1 1 calc R . .
C151 C 0.2220(3) 0.2711(2) 0.98639(19) 0.0308(11) Uani 1 1 d . . .
C152 C 0.1624(4) 0.2578(3) 1.0101(2) 0.0413(14) Uani 1 1 d . . .
H152 H 0.1199 0.2593 0.9924 0.050 Uiso 1 1 calc R . .
C153 C 0.1627(4) 0.2418(3) 1.0600(2) 0.0508(16) Uani 1 1 d . . .
H153 H 0.1196 0.2349 1.0759 0.061 Uiso 1 1 calc R . .
C154 C 0.2291(4) 0.2361(3) 1.0867(2) 0.0488(16) Uani 1 1 d . . .
H154 H 0.2317 0.2231 1.1203 0.059 Uiso 1 1 calc R . .
C155 C 0.2900(4) 0.2501(3) 1.0619(2) 0.0476(16) Uani 1 1 d . . .
H155 H 0.3329 0.2483 1.0792 0.057 Uiso 1 1 calc R . .
C156 C 0.2879(3) 0.2667(2) 1.0119(2) 0.0369(13) Uani 1 1 d . . .
H156 H 0.3299 0.2749 0.9954 0.044 Uiso 1 1 calc R . .
C157 C 0.2746(3) 0.3421(2) 0.9071(2) 0.0304(11) Uani 1 1 d . . .
C158 C 0.3494(3) 0.3268(3) 0.8923(2) 0.0350(12) Uani 1 1 d . . .
H158 H 0.3707 0.2927 0.8874 0.042 Uiso 1 1 calc R . .
C159 C 0.3930(4) 0.3620(3) 0.8849(2) 0.0460(16) Uani 1 1 d . . .
H159 H 0.4437 0.3514 0.8754 0.055 Uiso 1 1 calc R . .
C160 C 0.3613(4) 0.4134(3) 0.8916(3) 0.0550(18) Uani 1 1 d . . .
H160 H 0.3901 0.4375 0.8854 0.066 Uiso 1 1 calc R . .
C161 C 0.2867(4) 0.4286(3) 0.9075(3) 0.0483(16) Uani 1 1 d . . .
H161 H 0.2657 0.4628 0.9124 0.058 Uiso 1 1 calc R . .
C162 C 0.2430(4) 0.3926(3) 0.9162(2) 0.0394(13) Uani 1 1 d . . .
H162 H 0.1935 0.4022 0.9279 0.047 Uiso 1 1 calc R . .
C163 C 0.1190(3) 0.3319(2) 0.90244(18) 0.0280(11) Uani 1 1 d . . .
H16A H 0.0866 0.3095 0.9171 0.034 Uiso 1 1 calc R . .
H16B H 0.1047 0.3633 0.9149 0.034 Uiso 1 1 calc R . .
C164 C -0.0014(3) 0.3828(2) 0.8263(2) 0.0300(11) Uani 1 1 d . . .
C165 C -0.0552(3) 0.3678(2) 0.8583(2) 0.0316(11) Uani 1 1 d . . .
H165 H -0.0388 0.3442 0.8889 0.038 Uiso 1 1 calc R . .
C166 C -0.1337(3) 0.3875(3) 0.8452(3) 0.0436(14) Uani 1 1 d . . .
H166 H -0.1694 0.3770 0.8671 0.052 Uiso 1 1 calc R . .
C167 C -0.1585(4) 0.4227(3) 0.7996(3) 0.0521(17) Uani 1 1 d . . .
H167 H -0.2107 0.4356 0.7905 0.063 Uiso 1 1 calc R . .
C168 C -0.1049(4) 0.4385(3) 0.7677(3) 0.0580(19) Uani 1 1 d . . .
H168 H -0.1212 0.4629 0.7374 0.070 Uiso 1 1 calc R . .
C169 C -0.0270(4) 0.4180(3) 0.7809(2) 0.0473(16) Uani 1 1 d . . .
H169 H 0.0088 0.4280 0.7589 0.057 Uiso 1 1 calc R . .
C170 C 0.1358(3) 0.4132(2) 0.8185(2) 0.0310(11) Uani 1 1 d . . .
C171 C 0.2071(3) 0.4085(2) 0.7964(2) 0.0350(12) Uani 1 1 d . . .
H171 H 0.2329 0.3771 0.7876 0.042 Uiso 1 1 calc R . .
C172 C 0.2399(4) 0.4509(3) 0.7874(3) 0.0489(16) Uani 1 1 d . . .
H172 H 0.2880 0.4478 0.7738 0.059 Uiso 1 1 calc R . .
C173 C 0.1975(4) 0.4984(3) 0.7999(2) 0.0454(15) Uani 1 1 d . . .
H173 H 0.2187 0.5267 0.7950 0.054 Uiso 1 1 calc R . .
C174 C 0.1259(4) 0.5041(2) 0.8189(2) 0.0414(14) Uani 1 1 d . . .
H174 H 0.0979 0.5367 0.8250 0.050 Uiso 1 1 calc R . .
C175 C 0.0952(3) 0.4619(2) 0.8291(2) 0.0353(12) Uani 1 1 d . . .
H175 H 0.0474 0.4656 0.8432 0.042 Uiso 1 1 calc R . .
C500 C 0.4072(3) 0.3634(2) 0.1899(2) 0.0369(13) Uani 1 1 d . . .
C501 C 0.3631(3) 0.3897(3) 0.1451(2) 0.0388(13) Uani 1 1 d . . .
C502 C 0.3567(3) 0.3587(2) 0.1137(2) 0.0371(13) Uani 1 1 d . . .
H502 H 0.3837 0.3219 0.1211 0.044 Uiso 1 1 calc R . .
C503 C 0.3252(3) 0.4452(3) 0.1329(2) 0.0376(13) Uani 1 1 d . . .
H503 H 0.3303 0.4655 0.1532 0.045 Uiso 1 1 calc R . .
C510 C 0.3184(4) 0.2933(2) 0.2935(2) 0.0352(12) Uani 1 1 d . . .
C511 C 0.2567(3) 0.3195(2) 0.2576(2) 0.0340(12) Uani 1 1 d . . .
C512 C 0.2588(3) 0.3030(2) 0.2159(2) 0.0352(12) Uani 1 1 d . . .
H512 H 0.3006 0.2750 0.2110 0.042 Uiso 1 1 calc R . .
C513 C 0.1934(4) 0.3617(3) 0.2643(2) 0.0400(13) Uani 1 1 d . . .
H513 H 0.1917 0.3729 0.2922 0.048 Uiso 1 1 calc R . .
C514 C 0.1983(3) 0.3282(2) 0.1817(2) 0.0327(12) Uani 1 1 d . . .
H514 H 0.2000 0.3170 0.1538 0.039 Uiso 1 1 calc R . .
C515 C 0.1333(3) 0.3870(2) 0.2301(2) 0.0370(13) Uani 1 1 d . . .
H515 H 0.0917 0.4153 0.2347 0.044 Uiso 1 1 calc R . .
C516 C 0.1352(3) 0.3700(2) 0.1885(2) 0.0319(11) Uani 1 1 d . . .
C517 C 0.0694(3) 0.3959(2) 0.1518(2) 0.0299(11) Uani 1 1 d . . .
C518 C 0.0579(3) 0.4499(2) 0.12435(19) 0.0301(11) Uani 1 1 d . . .
C519 C 0.0991(3) 0.4879(2) 0.1224(2) 0.0325(12) Uani 1 1 d . . .
H519 H 0.1404 0.4826 0.1428 0.039 Uiso 1 1 calc R . .
C520 C 0.0669(3) 0.5334(2) 0.08534(19) 0.0290(11) Uani 1 1 d . . .
H520 H 0.0820 0.5646 0.0757 0.035 Uiso 1 1 calc R . .
C521 C 0.0274(3) 0.3641(2) 0.1426(2) 0.0306(11) Uani 1 1 d . . .
C522 C 0.0435(3) 0.3070(2) 0.1624(2) 0.0369(13) Uani 1 1 d . . .
H522 H 0.0811 0.2847 0.1863 0.044 Uiso 1 1 calc R . .
C523 C -0.0055(4) 0.2904(2) 0.1404(2) 0.0382(13) Uani 1 1 d . . .
H523 H -0.0081 0.2553 0.1460 0.046 Uiso 1 1 calc R . .
C524 C -0.0514(3) 0.3384(2) 0.1069(2) 0.0351(12) Uani 1 1 d . . .
H524 H -0.0893 0.3391 0.0861 0.042 Uiso 1 1 calc R . .
C530 C -0.0543(3) 0.5525(2) 0.02796(19) 0.0288(11) Uani 1 1 d . . .
C531 C 0.0063(3) 0.5236(2) 0.06460(19) 0.0265(10) Uani 1 1 d . . .
C532 C -0.0768(3) 0.6015(2) -0.0099(2) 0.0304(11) Uani 1 1 d . . .
H532 H -0.0534 0.6288 -0.0173 0.036 Uiso 1 1 calc R . .
C533 C -0.1408(3) 0.6009(2) -0.0337(2) 0.0328(12) Uani 1 1 d . . .
H533 H -0.1676 0.6276 -0.0606 0.039 Uiso 1 1 calc R . .
C534 C -0.1579(3) 0.5528(2) -0.0100(2) 0.0309(11) Uani 1 1 d . . .
C535 C 0.2155(3) 0.4690(2) 0.01701(19) 0.0282(11) Uani 1 1 d . . .
C536 C 0.2705(3) 0.4406(2) 0.06022(19) 0.0311(11) Uani 1 1 d . . .
C537 C 0.2285(3) 0.5148(2) -0.0159(2) 0.0336(12) Uani 1 1 d . . .
C538 C 0.2980(3) 0.5284(3) -0.0213(2) 0.0417(14) Uani 1 1 d . . .
H538 H 0.3406 0.5129 0.0004 0.050 Uiso 1 1 calc R . .
C539 C 0.2916(4) 0.5683(3) -0.0638(2) 0.0423(14) Uani 1 1 d . . .
H539 H 0.3288 0.5849 -0.0767 0.051 Uiso 1 1 calc R . .
C540 C 0.2180(3) 0.5794(2) -0.0842(2) 0.0376(13) Uani 1 1 d . . .
H540 H 0.1994 0.6043 -0.1140 0.045 Uiso 1 1 calc R . .
C541 C 0.2796(3) 0.4704(2) 0.0902(2) 0.0383(13) Uani 1 1 d . . .
H541 H 0.2551 0.5076 0.0818 0.046 Uiso 1 1 calc R . .
C542 C 0.3092(3) 0.3847(2) 0.0716(2) 0.0353(12) Uani 1 1 d . . .
H542 H 0.3033 0.3649 0.0512 0.042 Uiso 1 1 calc R . .
C564 C 0.6993(4) 0.3305(2) 0.5912(2) 0.0418(14) Uani 1 1 d . . .
H564 H 0.7359 0.3324 0.5675 0.050 Uiso 1 1 calc R . .
C620 C 0.3663(4) 0.1670(2) 0.4563(2) 0.0368(13) Uani 1 1 d . . .
C621 C 0.3325(3) 0.1343(2) 0.4939(2) 0.0355(12) Uani 1 1 d . . .
C622 C 0.3323(4) 0.1394(3) 0.5408(2) 0.0393(13) Uani 1 1 d . . .
H622 H 0.3553 0.1629 0.5479 0.047 Uiso 1 1 calc R . .
C623 C 0.2994(4) 0.0985(3) 0.4828(2) 0.0440(15) Uani 1 1 d . . .
H623 H 0.3007 0.0950 0.4514 0.053 Uiso 1 1 calc R . .
C624 C 0.2981(4) 0.1095(2) 0.5759(2) 0.0389(13) Uani 1 1 d . . .
H624 H 0.2975 0.1131 0.6072 0.047 Uiso 1 1 calc R . .
C625 C 0.2645(4) 0.0678(3) 0.5194(2) 0.0392(14) Uani 1 1 d . . .
H625 H 0.2420 0.0439 0.5126 0.047 Uiso 1 1 calc R . .
C626 C 0.2258(3) 0.0404(2) 0.6051(2) 0.0326(12) Uani 1 1 d . . .
C627 C 0.1476(4) 0.0466(2) 0.6011(2) 0.0372(13) Uani 1 1 d . . .
C628 C 0.0933(4) 0.0897(3) 0.5671(2) 0.0500(16) Uani 1 1 d . . .
H628 H 0.1051 0.1142 0.5401 0.060 Uiso 1 1 calc R . .
C629 C 0.0219(4) 0.0886(4) 0.5811(3) 0.0586(19) Uani 1 1 d . . .
H629 H -0.0247 0.1125 0.5660 0.070 Uiso 1 1 calc R . .
C630 C 0.0312(4) 0.0446(3) 0.6227(3) 0.0496(16) Uani 1 1 d . . .
H630 H -0.0094 0.0348 0.6397 0.060 Uiso 1 1 calc R . .
C631 C 0.2726(3) 0.0065(2) 0.6465(2) 0.0332(12) Uani 1 1 d . . .
C632 C 0.3521(3) -0.0016(2) 0.6598(2) 0.0309(11) Uani 1 1 d . . .
H632 H 0.3861 0.0146 0.6411 0.037 Uiso 1 1 calc R . .
C633 C 0.3677(3) -0.0380(2) 0.7056(2) 0.0313(11) Uani 1 1 d . . .
H633 H 0.4137 -0.0507 0.7241 0.038 Uiso 1 1 calc R . .
C634 C 0.2977(3) -0.0521(2) 0.7186(2) 0.0296(11) Uani 1 1 d . . .
C635 C 0.2713(3) -0.0856(2) 0.7594(2) 0.0289(11) Uani 1 1 d . . .
C636 C 0.2963(3) -0.1182(2) 0.8075(2) 0.0318(11) Uani 1 1 d . . .
H636 H 0.3450 -0.1269 0.8218 0.038 Uiso 1 1 calc R . .
C637 C 0.2355(3) -0.1340(2) 0.8285(2) 0.0319(11) Uani 1 1 d . . .
H637 H 0.2347 -0.1546 0.8604 0.038 Uiso 1 1 calc R . .
C638 C 0.1734(3) -0.1137(2) 0.7933(2) 0.0310(11) Uani 1 1 d . . .
C639 C 0.2637(4) 0.0734(2) 0.5664(2) 0.0376(13) Uani 1 1 d . . .
C650 C 0.0986(3) -0.1187(2) 0.79332(19) 0.0280(11) Uani 1 1 d . . .
C651 C 0.0478(3) -0.0990(2) 0.7534(2) 0.0352(12) Uani 1 1 d . . .
C652 C -0.0163(3) -0.1154(3) 0.7467(2) 0.0416(14) Uani 1 1 d . . .
H652 H -0.0400 -0.1355 0.7709 0.050 Uiso 1 1 calc R . .
C653 C -0.0373(4) -0.0967(3) 0.6987(3) 0.0479(16) Uani 1 1 d . . .
H653 H -0.0772 -0.1020 0.6838 0.058 Uiso 1 1 calc R . .
C654 C 0.0131(4) -0.0677(3) 0.6758(2) 0.0414(14) Uani 1 1 d . . .
H654 H 0.0115 -0.0509 0.6426 0.050 Uiso 1 1 calc R . .
C660 C 0.0778(3) -0.1519(2) 0.8404(2) 0.0340(12) Uani 1 1 d . . .
C661 C 0.0073(3) -0.1327(2) 0.8623(2) 0.0348(12) Uani 1 1 d . . .
H661 H -0.0284 -0.0998 0.8463 0.042 Uiso 1 1 calc R . .
C662 C 0.1277(3) -0.2027(2) 0.8646(2) 0.0371(13) Uani 1 1 d . . .
H662 H 0.1724 -0.2174 0.8496 0.045 Uiso 1 1 calc R . .
C663 C 0.1130(3) -0.2315(2) 0.9094(2) 0.0378(13) Uani 1 1 d . . .
H663 H 0.1485 -0.2644 0.9254 0.045 Uiso 1 1 calc R . .
C664 C -0.0090(3) -0.1619(2) 0.9066(2) 0.0370(13) Uani 1 1 d . . .
H664 H -0.0557 -0.1489 0.9205 0.044 Uiso 1 1 calc R . .
C665 C 0.0441(4) -0.2109(2) 0.9308(2) 0.0365(13) Uani 1 1 d . . .
C666 C 0.0279(4) -0.2410(3) 0.9795(2) 0.0427(14) Uani 1 1 d . . .
C700 C 0.5589(3) 0.1163(2) 0.9685(2) 0.0370(13) Uani 1 1 d . . .
H700 H 0.5608 0.1123 0.9374 0.044 Uiso 1 1 calc R . .
C740 C 0.4229(3) 0.1670(2) 0.9538(2) 0.0384(13) Uani 1 1 d . . .
C741 C 0.4893(3) 0.1431(2) 0.9859(2) 0.0340(12) Uani 1 1 d . . .
C702 C 0.4856(4) 0.1490(3) 1.0325(2) 0.0451(15) Uani 1 1 d . . .
H702 H 0.4389 0.1668 1.0437 0.054 Uiso 1 1 calc R . .
C703 C 0.6239(3) 0.0960(2) 0.9980(2) 0.0393(13) Uani 1 1 d . . .
H703 H 0.6703 0.0778 0.9867 0.047 Uiso 1 1 calc R . .
C704 C 0.5519(4) 0.1284(2) 1.0623(2) 0.0402(14) Uani 1 1 d . . .
H704 H 0.5495 0.1320 1.0936 0.048 Uiso 1 1 calc R . .
C705 C 0.6222(3) 0.1022(2) 1.0455(2) 0.0347(12) Uani 1 1 d . . .
C706 C 0.6934(3) 0.0787(2) 1.0760(2) 0.0331(12) Uani 1 1 d . . .
C707 C 0.7572(3) 0.0956(2) 1.0586(2) 0.0322(11) Uani 1 1 d . . .
C708 C 0.7574(4) 0.1410(3) 1.0174(2) 0.0441(15) Uani 1 1 d . . .
H708 H 0.7173 0.1607 0.9945 0.053 Uiso 1 1 calc R . .
C709 C 0.8273(4) 0.1496(3) 1.0184(3) 0.0483(16) Uani 1 1 d . . .
H709 H 0.8440 0.1762 0.9965 0.058 Uiso 1 1 calc R . .
C710 C 0.8687(4) 0.1102(3) 1.0591(2) 0.0410(14) Uani 1 1 d . . .
H710 H 0.9182 0.1076 1.0685 0.049 Uiso 1 1 calc R . .
C711 C 0.6929(3) 0.0427(2) 1.1218(2) 0.0306(11) Uani 1 1 d . . .
C712 C 0.6331(3) 0.0237(2) 1.1475(2) 0.0337(12) Uani 1 1 d . . .
H712 H 0.5821 0.0336 1.1365 0.040 Uiso 1 1 calc R . .
C713 C 0.6641(3) -0.0114(2) 1.1909(2) 0.0339(12) Uani 1 1 d . . .
H713 H 0.6389 -0.0302 1.2152 0.041 Uiso 1 1 calc R . .
C714 C 0.7440(3) -0.0135(2) 1.19132(19) 0.0279(10) Uani 1 1 d . . .
C715 C 0.8112(3) -0.0412(2) 1.22367(19) 0.0244(10) Uani 1 1 d . . .
C720 C 0.9049(3) -0.0789(2) 1.2802(2) 0.0346(12) Uani 1 1 d . . .
H720 H 0.9332 -0.0974 1.3093 0.041 Uiso 1 1 calc R . .
C721 C 0.9331(3) -0.0514(2) 1.2365(2) 0.0324(12) Uani 1 1 d . . .
C722 C 1.0053(3) -0.0445(2) 1.2240(2) 0.0342(12) Uani 1 1 d . . .
C723 C 1.0224(3) -0.0190(2) 1.1768(2) 0.0383(13) Uani 1 1 d . . .
C724 C 1.0982(3) -0.0231(3) 1.1592(3) 0.0421(14) Uani 1 1 d . . .
H724 H 1.1439 -0.0353 1.1779 0.051 Uiso 1 1 calc R . .
C725 C 1.0908(4) -0.0054(3) 1.1095(3) 0.0506(16) Uani 1 1 d . . .
H725 H 1.1303 -0.0043 1.0877 0.061 Uiso 1 1 calc R . .
C726 C 1.0107(4) 0.0108(3) 1.0982(2) 0.0406(13) Uani 1 1 d . . .
H726 H 0.9894 0.0242 1.0668 0.049 Uiso 1 1 calc R . .
C727 C 0.8295(3) -0.0733(2) 1.2719(2) 0.0323(12) Uani 1 1 d . . .
H727 H 0.7968 -0.0878 1.2936 0.039 Uiso 1 1 calc R . .
C728 C 1.0671(3) -0.0684(2) 1.2632(2) 0.0370(13) Uani 1 1 d . . .
C729 C 1.1048(3) -0.0355(3) 1.2766(2) 0.0387(13) Uani 1 1 d . . .
H729 H 1.0937 0.0009 1.2595 0.046 Uiso 1 1 calc R . .
C730 C 1.0844(4) -0.1233(3) 1.2901(3) 0.0490(17) Uani 1 1 d . . .
H730 H 1.0593 -0.1449 1.2816 0.059 Uiso 1 1 calc R . .
C731 C 1.1579(4) -0.0576(3) 1.3152(3) 0.0466(16) Uani 1 1 d . . .
H731 H 1.1843 -0.0365 1.3234 0.056 Uiso 1 1 calc R . .
C732 C 1.1364(4) -0.1454(3) 1.3276(3) 0.0523(17) Uani 1 1 d . . .
H732 H 1.1488 -0.1822 1.3438 0.063 Uiso 1 1 calc R . .
C733 C 1.1718(4) -0.1125(3) 1.3422(3) 0.0480(16) Uani 1 1 d . . .
C734 C 1.2238(5) -0.1352(3) 1.3839(3) 0.061(2) Uani 1 1 d . . .
C750 C 0.3551(4) 0.2755(2) 0.7905(2) 0.0366(13) Uani 1 1 d . . .
C751 C 0.3972(4) 0.3032(2) 0.7543(2) 0.0374(13) Uani 1 1 d . . .
C752 C 0.4130(4) 0.2889(3) 0.7112(2) 0.0432(15) Uani 1 1 d . . .
H752 H 0.3956 0.2622 0.7054 0.052 Uiso 1 1 calc R . .
C753 C 0.4217(4) 0.3440(3) 0.7622(2) 0.0489(16) Uani 1 1 d . . .
H753 H 0.4095 0.3542 0.7906 0.059 Uiso 1 1 calc R . .
C754 C 0.4551(4) 0.3151(2) 0.6773(2) 0.0390(13) Uani 1 1 d . . .
H754 H 0.4661 0.3057 0.6484 0.047 Uiso 1 1 calc R . .
C755 C 0.4817(3) 0.3556(2) 0.6856(2) 0.0337(12) Uani 1 1 d . . .
C756 C 0.4638(4) 0.3695(3) 0.7283(2) 0.0461(15) Uani 1 1 d . . .
H756 H 0.4804 0.3965 0.7342 0.055 Uiso 1 1 calc R . .
C757 C 0.2046(4) 0.3452(3) 0.6969(2) 0.0395(13) Uani 1 1 d . . .
C758 C 0.2271(3) 0.3761(2) 0.6528(2) 0.0334(12) Uani 1 1 d . . .
C759 C 0.2180(4) 0.4307(2) 0.6475(2) 0.0359(12) Uani 1 1 d . . .
H759 H 0.1967 0.4460 0.6722 0.043 Uiso 1 1 calc R . .
C760 C 0.2586(4) 0.3530(2) 0.6155(2) 0.0385(13) Uani 1 1 d . . .
H760 H 0.2636 0.3169 0.6186 0.046 Uiso 1 1 calc R . .
C761 C 0.2822(4) 0.3838(3) 0.5743(2) 0.0382(13) Uani 1 1 d . . .
H761 H 0.3036 0.3683 0.5497 0.046 Uiso 1 1 calc R . .
C762 C 0.2404(3) 0.4620(2) 0.6059(2) 0.0354(12) Uani 1 1 d . . .
H762 H 0.2331 0.4986 0.6022 0.042 Uiso 1 1 calc R . .
C763 C 0.7257(3) 0.5616(2) 0.4308(2) 0.0363(12) Uani 1 1 d . . .
C781 C 0.6926(4) 0.2818(3) 0.6241(3) 0.0491(16) Uani 1 1 d . . .
H781 H 0.7248 0.2468 0.6267 0.059 Uiso 1 1 calc R . .
C782 C 0.6316(4) 0.2958(3) 0.6508(3) 0.0459(15) Uani 1 1 d . . .
H782 H 0.6135 0.2724 0.6755 0.055 Uiso 1 1 calc R . .
C783 C 0.5994(4) 0.3529(2) 0.6344(2) 0.0363(12) Uani 1 1 d . . .
C784 C 0.5273(4) 0.3828(2) 0.64806(19) 0.0325(12) Uani 1 1 d . . .
C785 C 0.4928(3) 0.4383(2) 0.62412(19) 0.0284(11) Uani 1 1 d . . .
C786 C 0.4176(3) 0.4745(2) 0.6265(2) 0.0344(12) Uani 1 1 d . . .
H786 H 0.3804 0.4671 0.6485 0.041 Uiso 1 1 calc R . .
C787 C 0.4095(3) 0.5220(2) 0.5909(2) 0.0350(12) Uani 1 1 d . . .
H787 H 0.3661 0.5526 0.5834 0.042 Uiso 1 1 calc R . .
C788 C 0.4809(3) 0.5150(2) 0.56765(19) 0.0285(11) Uani 1 1 d . . .
C789 C 0.5169(3) 0.5465(2) 0.5294(2) 0.0324(12) Uani 1 1 d . . .
C790 C 0.4955(4) 0.5966(2) 0.4931(2) 0.0339(12) Uani 1 1 d . . .
H790 H 0.4474 0.6231 0.4879 0.041 Uiso 1 1 calc R . .
C791 C 0.5603(3) 0.5981(2) 0.4671(2) 0.0335(12) Uani 1 1 d . . .
H791 H 0.5645 0.6264 0.4408 0.040 Uiso 1 1 calc R . .
C792 C 0.6206(3) 0.5487(2) 0.48731(19) 0.0293(11) Uani 1 1 d . . .
C793 C 0.6967(3) 0.5280(2) 0.47377(18) 0.0277(11) Uani 1 1 d . . .
C794 C 0.7482(3) 0.4792(2) 0.5006(2) 0.0325(12) Uani 1 1 d . . .
C795 C 0.8296(4) 0.4627(3) 0.4985(3) 0.0442(15) Uani 1 1 d . . .
H795 H 0.8583 0.4780 0.4742 0.053 Uiso 1 1 calc R . .
C796 C 0.8590(4) 0.4198(3) 0.5389(3) 0.0467(15) Uani 1 1 d . . .
H796 H 0.9109 0.4015 0.5474 0.056 Uiso 1 1 calc R . .
C797 C 0.7951(3) 0.4092(2) 0.5649(2) 0.0377(13) Uani 1 1 d . . .
H797 H 0.7983 0.3819 0.5937 0.045 Uiso 1 1 calc R . .
Cu1 Cu 0.50837(4) 0.32000(2) 0.28456(2) 0.02789(15) Uani 1 1 d . . .
Cu2 Cu 0.44898(4) 0.24162(2) 0.37699(2) 0.02583(14) Uani 1 1 d . . .
Cu3 Cu 0.27112(4) 0.22625(3) 0.88315(2) 0.02817(15) Uani 1 1 d . . .
Cu4 Cu 0.14677(4) 0.29163(3) 0.79692(2) 0.02823(15) Uani 1 1 d . . .
F100 F 0.5738(3) 0.8859(3) 0.34653(19) 0.0819(16) Uani 1 1 d . . .
F101 F 0.5399(3) 0.8279(2) 0.31597(17) 0.0683(13) Uani 1 1 d . . .
F102 F 0.6620(3) 0.8075(2) 0.34581(18) 0.0756(14) Uani 1 1 d . . .
F103 F 0.6729(3) 0.88451(18) 0.29602(18) 0.0638(11) Uani 1 1 d . . .
F104 F 0.6410(3) 0.8248(2) 0.26618(17) 0.0761(14) Uani 1 1 d . . .
F105 F 0.5510(3) 0.9055(2) 0.2659(2) 0.0794(14) Uani 1 1 d . . .
N53 N 0.0165(4) -0.2642(3) 1.0165(2) 0.0606(16) Uani 1 1 d . . .
N54 N 1.2642(5) -0.1572(3) 1.4181(3) 0.090(3) Uani 1 1 d . . .
N66 N 0.6446(3) 0.37357(19) 0.59950(18) 0.0354(10) Uani 1 1 d . . .
N67 N 0.5292(3) 0.46503(17) 0.58803(16) 0.0284(9) Uani 1 1 d . . .
N68 N 0.5920(3) 0.51801(17) 0.52613(15) 0.0280(9) Uani 1 1 d . . .
N69 N 0.7288(3) 0.44410(19) 0.54185(17) 0.0327(10) Uani 1 1 d . . .
N100 N 0.4379(3) 0.3447(2) 0.22622(19) 0.0388(11) Uani 1 1 d . . .
N200 N 0.3700(3) 0.27207(19) 0.32117(17) 0.0343(10) Uani 1 1 d . . .
N201 N 0.3930(3) 0.19429(19) 0.42552(18) 0.0358(10) Uani 1 1 d . . .
N250 N 0.7593(3) 0.01864(17) 1.14972(16) 0.0276(9) Uani 1 1 d . . .
N251 N 0.8296(3) 0.07656(19) 1.08318(17) 0.0315(10) Uani 1 1 d . . .
N252 N 0.9692(3) 0.0045(2) 1.13788(17) 0.0341(10) Uani 1 1 d . . .
N253 N 0.8735(3) -0.02882(18) 1.20200(16) 0.0289(9) Uani 1 1 d . . .
N300 N 0.3206(3) 0.2547(2) 0.82022(19) 0.0378(11) Uani 1 1 d . . .
N301 N 0.3695(3) 0.1882(2) 0.92598(19) 0.0406(12) Uani 1 1 d . . .
N400 N 0.1878(3) 0.3217(2) 0.73412(17) 0.0360(11) Uani 1 1 d . . .
N601 N -0.0346(3) 0.38207(18) 0.10864(16) 0.0305(9) Uani 1 1 d . . .
N602 N -0.1036(2) 0.52416(17) 0.02828(15) 0.0270(9) Uani 1 1 d . . .
N603 N -0.1776(3) 0.45092(18) 0.05500(17) 0.0321(10) Uani 1 1 d . . .
N604 N 0.0016(3) 0.47451(18) 0.08798(17) 0.0304(9) Uani 1 1 d . . .
N700 N 0.1072(3) 0.0182(2) 0.63491(17) 0.0347(10) Uani 1 1 d . . .
N701 N 0.2425(3) -0.02515(18) 0.68293(17) 0.0303(9) Uani 1 1 d . . .
N702 N 0.1970(3) -0.08356(18) 0.75118(17) 0.0298(9) Uani 1 1 d . . .
N703 N 0.0640(3) -0.0675(2) 0.70785(19) 0.0376(11) Uani 1 1 d . . .
Ni1 Ni 0.14788(4) -0.03828(3) 0.69278(3) 0.03058(16) Uani 1 1 d . . .
Ni2 Ni 0.86042(4) 0.01981(3) 1.14128(2) 0.02860(15) Uani 1 1 d . . .
Ni3 Ni -0.08024(4) 0.45499(3) 0.07058(2) 0.02716(15) Uani 1 1 d . . .
Ni6 Ni 0.62740(4) 0.44757(3) 0.56421(2) 0.02842(15) Uani 1 1 d . . .
P1 P 0.60596(8) 0.24930(5) 0.27528(5) 0.0276(3) Uani 1 1 d . . .
P2 P 0.55247(8) 0.17620(5) 0.36204(5) 0.0267(3) Uani 1 1 d . . .
P11 P 0.49829(8) 0.37835(5) 0.32756(5) 0.0254(3) Uani 1 1 d . . .
P12 P 0.44057(8) 0.30637(5) 0.41515(5) 0.0244(3) Uani 1 1 d . . .
P21 P 0.24399(8) 0.15187(5) 0.87748(5) 0.0280(3) Uani 1 1 d . . .
P22 P 0.12351(8) 0.21535(5) 0.79535(5) 0.0277(3) Uani 1 1 d . . .
P31 P 0.22072(8) 0.29307(6) 0.91911(5) 0.0269(3) Uani 1 1 d . . .
P32 P 0.10237(8) 0.35435(5) 0.83659(5) 0.0259(3) Uani 1 1 d . . .
P100 P 0.60585(11) 0.85704(8) 0.30595(6) 0.0475(4) Uani 1 1 d . . .
F400 F 0.4159(3) 0.1313(2) 0.15228(17) 0.0683(13) Uani 1 1 d . . .
F401 F 0.3293(3) 0.1850(2) 0.1878(2) 0.0808(16) Uani 1 1 d . . .
F402 F 0.4142(3) 0.1107(2) 0.23442(17) 0.0742(14) Uani 1 1 d . . .
F403 F 0.4244(3) 0.1933(2) 0.23003(17) 0.0656(12) Uani 1 1 d . . .
F404 F 0.5118(2) 0.13711(19) 0.19612(19) 0.0672(12) Uani 1 1 d . . .
F405 F 0.4272(4) 0.2121(2) 0.14910(18) 0.0849(17) Uani 1 1 d . . .
P103 P 0.42096(10) 0.16140(7) 0.19138(7) 0.0451(4) Uani 1 1 d . . .
F200 F 0.5811(5) 0.3479(4) 0.8307(4) 0.155(3) Uani 1 1 d . . .
F201 F 0.5219(4) 0.4348(3) 0.8117(3) 0.130(3) Uani 1 1 d . . .
F202 F 0.6264(7) 0.3977(4) 0.7737(3) 0.190(5) Uani 1 1 d . . .
F203 F 0.5858(5) 0.3927(4) 0.8818(3) 0.153(4) Uani 1 1 d . . .
F204 F 0.6919(4) 0.3582(4) 0.8446(3) 0.131(3) Uani 1 1 d . . .
F205 F 0.6330(6) 0.4486(4) 0.8273(8) 0.321(12) Uani 1 1 d . . .
P101 P 0.60748(14) 0.39905(12) 0.82909(9) 0.0764(7) Uani 1 1 d . . .
F300 F 0.9528(7) 0.4507(4) 0.3851(3) 0.158(4) Uani 1 1 d . . .
F301 F 0.8752(4) 0.4440(3) 0.3332(3) 0.117(2) Uani 1 1 d . . .
F302 F 0.9704(5) 0.4268(5) 0.2840(4) 0.174(5) Uani 1 1 d . . .
F303 F 1.0473(6) 0.4360(9) 0.3351(7) 0.350(15) Uani 1 1 d . . .
F304 F 0.9384(5) 0.5027(4) 0.3085(3) 0.141(3) Uani 1 1 d . . .
F305 F 0.9841(12) 0.3783(4) 0.3604(5) 0.315(12) Uani 1 1 d . . .
P102 P 0.96214(19) 0.43734(17) 0.33567(15) 0.1209(16) 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
C1 C2 1.396(9) . ?
C1 C6 1.399(9) . ?
C1 P1 1.830(6) . ?
C2 C3 1.367(11) . ?
C3 C4 1.311(14) . ?
C4 C5 1.380(13) . ?
C5 C6 1.409(9) . ?
C7 C12 1.355(9) . ?
C7 C8 1.379(9) . ?
C7 P1 1.821(6) . ?
C8 C9 1.371(10) . ?
C9 C10 1.349(11) . ?
C10 C11 1.379(11) . ?
C11 C12 1.397(10) . ?
C13 P1 1.839(5) . ?
C13 P2 1.844(5) . ?
C14 C15 1.374(8) . ?
C14 C19 1.397(8) . ?
C14 P2 1.822(6) . ?
C15 C16 1.374(10) . ?
C16 C17 1.461(13) . ?
C17 C18 1.323(12) . ?
C18 C19 1.390(9) . ?
C20 C21 1.399(8) . ?
C20 C25 1.410(8) . ?
C20 P2 1.803(6) . ?
C21 C22 1.370(9) . ?
C22 C23 1.365(11) . ?
C23 C24 1.386(11) . ?
C24 C25 1.391(9) . ?
C31 C36 1.380(9) . ?
C31 C32 1.411(8) . ?
C31 P11 1.822(5) . ?
C32 C33 1.386(8) . ?
C33 C34 1.345(9) . ?
C34 C35 1.378(10) . ?
C35 C36 1.395(9) . ?
C37 C38 1.395(7) . ?
C37 C42 1.400(7) . ?
C37 P11 1.811(6) . ?
C38 C39 1.378(8) . ?
C39 C40 1.361(9) . ?
C40 C41 1.381(9) . ?
C41 C42 1.396(8) . ?
C43 P12 1.824(5) . ?
C43 P11 1.829(5) . ?
C44 C45 1.404(7) . ?
C44 C49 1.416(7) . ?
C44 P12 1.817(5) . ?
C45 C46 1.378(8) . ?
C46 C47 1.391(9) . ?
C47 C48 1.402(9) . ?
C48 C49 1.361(9) . ?
C50 C51 1.384(8) . ?
C50 C55 1.394(8) . ?
C50 P12 1.836(5) . ?
C51 C52 1.382(9) . ?
C52 C53 1.391(11) . ?
C53 C54 1.374(10) . ?
C54 C55 1.365(9) . ?
C101 C102 1.382(8) . ?
C101 C106 1.389(9) . ?
C101 P21 1.831(6) . ?
C102 C103 1.384(9) . ?
C103 C104 1.393(10) . ?
C104 C105 1.393(11) . ?
C105 C106 1.360(9) . ?
C107 C112 1.373(8) . ?
C107 C108 1.386(8) . ?
C107 P21 1.834(6) . ?
C108 C109 1.378(9) . ?
C109 C110 1.382(11) . ?
C110 C111 1.413(10) . ?
C111 C112 1.388(9) . ?
C113 P22 1.825(5) . ?
C113 P21 1.850(5) . ?
C114 C119 1.386(9) . ?
C114 C115 1.389(8) . ?
C114 P22 1.810(6) . ?
C115 C116 1.396(9) . ?
C116 C117 1.360(10) . ?
C117 C118 1.383(10) . ?
C118 C119 1.409(10) . ?
C120 C121 1.380(9) . ?
C120 C125 1.382(9) . ?
C120 P22 1.826(6) . ?
C121 C122 1.405(9) . ?
C122 C123 1.368(12) . ?
C123 C124 1.351(11) . ?
C124 C125 1.403(9) . ?
C151 C152 1.341(8) . ?
C151 C156 1.395(8) . ?
C151 P31 1.856(5) . ?
C152 C153 1.377(9) . ?
C153 C154 1.410(10) . ?
C154 C155 1.379(11) . ?
C155 C156 1.381(9) . ?
C157 C158 1.379(8) . ?
C157 C162 1.400(8) . ?
C157 P31 1.828(5) . ?
C158 C159 1.383(8) . ?
C159 C160 1.393(10) . ?
C160 C161 1.384(10) . ?
C161 C162 1.400(9) . ?
C163 P32 1.829(5) . ?
C163 P31 1.836(5) . ?
C164 C169 1.381(8) . ?
C164 C165 1.383(8) . ?
C164 P32 1.811(5) . ?
C165 C166 1.392(8) . ?
C166 C167 1.386(10) . ?
C167 C168 1.385(11) . ?
C168 C169 1.384(9) . ?
C170 C171 1.402(8) . ?
C170 C175 1.404(8) . ?
C170 P32 1.806(5) . ?
C171 C172 1.405(8) . ?
C172 C173 1.410(9) . ?
C173 C174 1.368(9) . ?
C174 C175 1.371(8) . ?
C500 N100 1.116(7) . ?
C500 C501 1.433(8) . ?
C501 C503 1.390(9) . ?
C501 C502 1.422(8) . ?
C502 C542 1.401(8) . ?
C503 C541 1.396(8) . ?
C510 N200 1.155(7) . ?
C510 C511 1.429(8) . ?
C511 C512 1.389(8) . ?
C511 C513 1.399(9) . ?
C512 C514 1.383(8) . ?
C513 C515 1.381(8) . ?
C514 C516 1.391(8) . ?
C515 C516 1.392(8) . ?
C516 C517 1.496(7) . ?
C517 C521 1.395(8) . ?
C517 C518 1.405(8) . ?
C518 N604 1.373(7) . ?
C518 C519 1.433(8) . ?
C519 C520 1.366(8) . ?
C520 C531 1.407(7) . ?
C521 N601 1.404(7) . ?
C521 C522 1.424(8) . ?
C522 C523 1.366(8) . ?
C523 C524 1.419(8) . ?
C524 N601 1.321(7) . ?
C530 N602 1.345(7) . ?
C530 C532 1.415(8) . ?
C530 C531 1.435(7) . ?
C531 N604 1.333(7) . ?
C532 C533 1.389(8) . ?
C533 C534 1.406(8) . ?
C534 N602 1.396(7) . ?
C534 C535 1.397(8) 2_565 ?
C535 C534 1.397(8) 2_565 ?
C535 C537 1.408(8) . ?
C535 C536 1.501(7) . ?
C536 C541 1.380(8) . ?
C536 C542 1.403(8) . ?
C537 N603 1.403(7) 2_565 ?
C537 C538 1.411(8) . ?
C538 C539 1.365(9) . ?
C539 C540 1.402(8) . ?
C540 N603 1.354(7) 2_565 ?
C564 N66 1.348(8) . ?
C564 C781 1.423(9) . ?
C620 N201 1.171(7) . ?
C620 C621 1.433(8) . ?
C621 C622 1.394(8) . ?
C621 C623 1.398(8) . ?
C622 C624 1.357(9) . ?
C623 C625 1.402(8) . ?
C624 C639 1.403(8) . ?
C625 C639 1.401(8) . ?
C626 C627 1.386(8) . ?
C626 C631 1.413(8) . ?
C626 C639 1.498(8) . ?
C627 N700 1.391(8) . ?
C627 C628 1.425(9) . ?
C628 C629 1.348(10) . ?
C629 C630 1.401(10) . ?
C630 N700 1.359(8) . ?
C631 N701 1.361(7) . ?
C631 C632 1.450(8) . ?
C632 C633 1.385(8) . ?
C633 C634 1.442(7) . ?
C634 N701 1.351(7) . ?
C634 C635 1.427(8) . ?
C635 N702 1.368(7) . ?
C635 C636 1.423(8) . ?
C636 C637 1.360(8) . ?
C637 C638 1.425(8) . ?
C638 N702 1.383(7) . ?
C638 C650 1.409(8) . ?
C650 C651 1.385(8) . ?
C650 C660 1.501(8) . ?
C651 C652 1.410(8) . ?
C651 N703 1.418(8) . ?
C652 C653 1.362(10) . ?
C653 C654 1.405(9) . ?
C654 N703 1.345(7) . ?
C660 C662 1.394(8) . ?
C660 C661 1.414(8) . ?
C661 C664 1.368(8) . ?
C662 C663 1.364(9) . ?
C663 C665 1.395(9) . ?
C664 C665 1.389(9) . ?
C665 C666 1.472(8) . ?
C666 N53 1.118(9) . ?
C700 C703 1.364(8) . ?
C700 C741 1.397(9) . ?
C740 N301 1.181(7) . ?
C740 C741 1.424(7) . ?
C741 C702 1.389(9) . ?
C702 C704 1.387(8) . ?
C703 C705 1.419(8) . ?
C704 C705 1.393(9) . ?
C705 C706 1.467(8) . ?
C706 C707 1.394(8) . ?
C706 C711 1.398(8) . ?
C707 N251 1.407(7) . ?
C707 C708 1.443(8) . ?
C708 C709 1.366(9) . ?
C709 C710 1.401(9) . ?
C710 N251 1.342(7) . ?
C711 N250 1.361(7) . ?
C711 C712 1.429(8) . ?
C712 C713 1.359(8) . ?
C713 C714 1.440(7) . ?
C714 N250 1.337(7) . ?
C714 C715 1.443(7) . ?
C715 N253 1.353(7) . ?
C715 C727 1.405(8) . ?
C720 C727 1.361(8) . ?
C720 C721 1.426(8) . ?
C721 N253 1.377(7) . ?
C721 C722 1.398(8) . ?
C722 C723 1.404(9) . ?
C722 C728 1.492(8) . ?
C723 N252 1.388(7) . ?
C723 C724 1.428(9) . ?
C724 C725 1.374(10) . ?
C725 C726 1.413(9) . ?
C726 N252 1.334(8) . ?
C728 C730 1.407(9) . ?
C728 C729 1.417(8) . ?
C729 C731 1.380(8) . ?
C730 C732 1.346(9) . ?
C731 C733 1.416(10) . ?
C732 C733 1.403(9) . ?
C733 C734 1.434(9) . ?
C734 N54 1.155(10) . ?
C750 N300 1.154(7) . ?
C750 C751 1.436(8) . ?
C751 C753 1.387(9) . ?
C751 C752 1.389(8) . ?
C752 C754 1.380(8) . ?
C753 C756 1.370(9) . ?
C754 C755 1.404(8) . ?
C755 C756 1.379(8) . ?
C755 C784 1.491(8) . ?
C757 N400 1.159(8) . ?
C757 C758 1.424(8) . ?
C758 C759 1.395(8) . ?
C758 C760 1.402(8) . ?
C759 C762 1.381(8) . ?
C760 C761 1.376(8) . ?
C761 C763 1.400(8) 2_666 ?
C762 C763 1.405(8) 2_666 ?
C763 C761 1.400(8) 2_666 ?
C763 C762 1.405(8) 2_666 ?
C763 C793 1.491(8) . ?
C781 C782 1.334(10) . ?
C782 C783 1.415(8) . ?
C783 N66 1.369(8) . ?
C783 C784 1.414(8) . ?
C784 C785 1.413(8) . ?
C785 N67 1.355(7) . ?
C785 C786 1.428(8) . ?
C786 C787 1.369(9) . ?
C787 C788 1.414(8) . ?
C788 N67 1.346(7) . ?
C788 C789 1.448(8) . ?
C789 N68 1.360(7) . ?
C789 C790 1.412(8) . ?
C790 C791 1.369(8) . ?
C791 C792 1.430(8) . ?
C792 N68 1.373(7) . ?
C792 C793 1.404(7) . ?
C793 C794 1.395(8) . ?
C794 N69 1.399(7) . ?
C794 C795 1.414(8) . ?
C795 C796 1.378(10) . ?
C796 C797 1.410(9) . ?
C797 N69 1.347(8) . ?
Cu1 N100 1.993(5) . ?
Cu1 P11 2.2240(14) . ?
Cu1 P1 2.2393(15) . ?
Cu2 N200 2.021(5) . ?
Cu2 N201 2.066(5) . ?
Cu2 P2 2.2678(15) . ?
Cu2 P12 2.2773(14) . ?
Cu3 N300 2.037(5) . ?
Cu3 N301 2.039(5) . ?
Cu3 P31 2.2581(15) . ?
Cu3 P21 2.2604(14) . ?
Cu4 N400 1.970(5) . ?
Cu4 P32 2.2300(14) . ?
Cu4 P22 2.2394(14) . ?
F100 P100 1.573(5) . ?
F101 P100 1.602(4) . ?
F102 P100 1.600(5) . ?
F103 P100 1.589(4) . ?
F104 P100 1.619(5) . ?
F105 P100 1.580(6) . ?
N66 Ni6 1.902(5) . ?
N67 Ni6 1.850(4) . ?
N68 Ni6 1.836(4) . ?
N69 Ni6 1.906(5) . ?
N250 Ni2 1.853(4) . ?
N251 Ni2 1.890(5) . ?
N252 Ni2 1.897(5) . ?
N253 Ni2 1.839(4) . ?
N601 Ni3 1.905(5) . ?
N602 Ni3 1.851(4) . ?
N603 C540 1.354(7) 2_565 ?
N603 C537 1.403(7) 2_565 ?
N603 Ni3 1.893(5) . ?
N604 Ni3 1.861(4) . ?
N700 Ni1 1.907(5) . ?
N701 Ni1 1.856(4) . ?
N702 Ni1 1.854(5) . ?
N703 Ni1 1.903(5) . ?
F400 P103 1.583(4) . ?
F401 P103 1.590(5) . ?
F402 P103 1.598(5) . ?
F403 P103 1.601(4) . ?
F404 P103 1.577(5) . ?
F405 P103 1.583(5) . ?
F200 P101 1.585(9) . ?
F201 P101 1.578(7) . ?
F202 P101 1.621(10) . ?
F203 P101 1.521(8) . ?
F204 P101 1.589(7) . ?
F205 P101 1.532(9) . ?
F300 P102 1.553(8) . ?
F301 P102 1.540(8) . ?
F302 P102 1.582(8) . ?
F303 P102 1.540(15) . ?
F304 P102 1.643(10) . ?
F305 P102 1.483(12) . ?

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
C2 C1 C6 120.2(6) . . ?
C2 C1 P1 120.0(5) . . ?
C6 C1 P1 119.2(5) . . ?
C3 C2 C1 117.8(8) . . ?
C4 C3 C2 123.3(8) . . ?
C3 C4 C5 121.2(8) . . ?
C4 C5 C6 118.7(8) . . ?
C1 C6 C5 118.6(7) . . ?
C12 C7 C8 117.9(6) . . ?
C12 C7 P1 119.1(5) . . ?
C8 C7 P1 122.9(5) . . ?
C9 C8 C7 121.9(6) . . ?
C10 C9 C8 119.5(7) . . ?
C9 C10 C11 120.7(7) . . ?
C10 C11 C12 118.6(7) . . ?
C7 C12 C11 121.4(7) . . ?
P1 C13 P2 111.0(3) . . ?
C15 C14 C19 118.6(6) . . ?
C15 C14 P2 120.6(5) . . ?
C19 C14 P2 120.5(4) . . ?
C14 C15 C16 122.8(7) . . ?
C15 C16 C17 115.9(7) . . ?
C18 C17 C16 122.1(7) . . ?
C17 C18 C19 119.7(7) . . ?
C18 C19 C14 120.8(6) . . ?
C21 C20 C25 118.5(6) . . ?
C21 C20 P2 118.3(4) . . ?
C25 C20 P2 123.0(4) . . ?
C22 C21 C20 119.5(6) . . ?
C23 C22 C21 122.0(7) . . ?
C22 C23 C24 120.3(7) . . ?
C23 C24 C25 118.8(7) . . ?
C24 C25 C20 120.9(6) . . ?
C36 C31 C32 119.3(5) . . ?
C36 C31 P11 118.8(4) . . ?
C32 C31 P11 121.8(4) . . ?
C33 C32 C31 120.0(6) . . ?
C34 C33 C32 119.6(6) . . ?
C33 C34 C35 121.9(6) . . ?
C34 C35 C36 119.7(6) . . ?
C31 C36 C35 119.5(6) . . ?
C38 C37 C42 120.2(5) . . ?
C38 C37 P11 122.2(4) . . ?
C42 C37 P11 117.4(4) . . ?
C39 C38 C37 119.7(6) . . ?
C40 C39 C38 120.8(6) . . ?
C39 C40 C41 120.2(6) . . ?
C40 C41 C42 121.0(6) . . ?
C41 C42 C37 118.1(5) . . ?
P12 C43 P11 114.5(3) . . ?
C45 C44 C49 117.9(5) . . ?
C45 C44 P12 123.3(4) . . ?
C49 C44 P12 118.8(4) . . ?
C46 C45 C44 120.4(5) . . ?
C45 C46 C47 121.1(6) . . ?
C46 C47 C48 118.8(6) . . ?
C49 C48 C47 120.6(6) . . ?
C48 C49 C44 121.1(5) . . ?
C51 C50 C55 119.0(5) . . ?
C51 C50 P12 119.1(5) . . ?
C55 C50 P12 121.9(4) . . ?
C52 C51 C50 120.8(7) . . ?
C51 C52 C53 119.4(7) . . ?
C54 C53 C52 119.6(6) . . ?
C55 C54 C53 121.3(7) . . ?
C54 C55 C50 119.9(6) . . ?
C102 C101 C106 118.8(6) . . ?
C102 C101 P21 122.0(5) . . ?
C106 C101 P21 118.5(5) . . ?
C101 C102 C103 120.7(6) . . ?
C102 C103 C104 119.7(6) . . ?
C103 C104 C105 119.5(6) . . ?
C106 C105 C104 119.9(7) . . ?
C105 C106 C101 121.4(7) . . ?
C112 C107 C108 119.5(5) . . ?
C112 C107 P21 118.9(4) . . ?
C108 C107 P21 121.5(4) . . ?
C109 C108 C107 121.8(6) . . ?
C108 C109 C110 119.1(7) . . ?
C109 C110 C111 119.6(6) . . ?
C112 C111 C110 120.0(6) . . ?
C107 C112 C111 119.9(6) . . ?
P22 C113 P21 111.8(3) . . ?
C119 C114 C115 119.3(6) . . ?
C119 C114 P22 118.2(5) . . ?
C115 C114 P22 122.3(5) . . ?
C114 C115 C116 120.0(6) . . ?
C117 C116 C115 120.1(6) . . ?
C116 C117 C118 121.5(6) . . ?
C117 C118 C119 118.4(6) . . ?
C114 C119 C118 120.7(6) . . ?
C121 C120 C125 119.0(6) . . ?
C121 C120 P22 120.8(5) . . ?
C125 C120 P22 120.0(5) . . ?
C120 C121 C122 119.8(6) . . ?
C123 C122 C121 120.1(7) . . ?
C124 C123 C122 120.6(7) . . ?
C123 C124 C125 120.0(7) . . ?
C120 C125 C124 120.4(7) . . ?
C152 C151 C156 120.6(5) . . ?
C152 C151 P31 121.0(5) . . ?
C156 C151 P31 118.4(4) . . ?
C151 C152 C153 121.3(6) . . ?
C152 C153 C154 119.3(7) . . ?
C155 C154 C153 118.8(6) . . ?
C154 C155 C156 120.8(6) . . ?
C155 C156 C151 119.1(6) . . ?
C158 C157 C162 120.3(5) . . ?
C158 C157 P31 118.5(4) . . ?
C162 C157 P31 121.0(4) . . ?
C157 C158 C159 120.0(6) . . ?
C158 C159 C160 120.4(6) . . ?
C161 C160 C159 119.8(6) . . ?
C160 C161 C162 120.0(6) . . ?
C157 C162 C161 119.3(6) . . ?
P32 C163 P31 111.1(3) . . ?
C169 C164 C165 118.7(5) . . ?
C169 C164 P32 116.2(4) . . ?
C165 C164 P32 124.8(4) . . ?
C164 C165 C166 120.9(6) . . ?
C167 C166 C165 119.7(6) . . ?
C168 C167 C166 119.5(6) . . ?
C169 C168 C167 120.0(7) . . ?
C164 C169 C168 121.1(6) . . ?
C171 C170 C175 119.4(5) . . ?
C171 C170 P32 118.5(4) . . ?
C175 C170 P32 121.9(4) . . ?
C170 C171 C172 120.3(5) . . ?
C171 C172 C173 117.8(6) . . ?
C174 C173 C172 121.7(6) . . ?
C173 C174 C175 120.4(6) . . ?
C174 C175 C170 120.3(5) . . ?
N100 C500 C501 175.7(7) . . ?
C503 C501 C502 120.4(5) . . ?
C503 C501 C500 119.8(5) . . ?
C502 C501 C500 119.8(5) . . ?
C542 C502 C501 118.8(5) . . ?
C501 C503 C541 119.7(5) . . ?
N200 C510 C511 177.5(7) . . ?
C512 C511 C513 119.2(5) . . ?
C512 C511 C510 120.4(5) . . ?
C513 C511 C510 120.4(5) . . ?
C514 C512 C511 119.9(5) . . ?
C515 C513 C511 120.8(5) . . ?
C512 C514 C516 120.9(5) . . ?
C513 C515 C516 119.8(5) . . ?
C514 C516 C515 119.4(5) . . ?
C514 C516 C517 120.2(5) . . ?
C515 C516 C517 120.3(5) . . ?
C521 C517 C518 122.6(5) . . ?
C521 C517 C516 119.1(5) . . ?
C518 C517 C516 117.9(5) . . ?
N604 C518 C517 120.4(5) . . ?
N604 C518 C519 106.3(5) . . ?
C517 C518 C519 133.0(5) . . ?
C520 C519 C518 108.1(5) . . ?
C519 C520 C531 106.4(5) . . ?
C517 C521 N601 125.8(5) . . ?
C517 C521 C522 126.6(5) . . ?
N601 C521 C522 107.5(5) . . ?
C523 C522 C521 108.6(5) . . ?
C522 C523 C524 104.8(5) . . ?
N601 C524 C523 112.6(5) . . ?
N602 C530 C532 109.5(5) . . ?
N602 C530 C531 111.5(5) . . ?
C532 C530 C531 138.9(5) . . ?
N604 C531 C520 109.9(5) . . ?
N604 C531 C530 111.7(5) . . ?
C520 C531 C530 138.3(5) . . ?
C533 C532 C530 106.4(5) . . ?
C532 C533 C534 108.1(5) . . ?
N602 C534 C535 118.9(5) . 2_565 ?
N602 C534 C533 107.4(5) . . ?
C535 C534 C533 133.7(5) 2_565 . ?
C534 C535 C537 123.8(5) 2_565 . ?
C534 C535 C536 119.3(5) 2_565 . ?
C537 C535 C536 116.8(5) . . ?
C541 C536 C542 120.2(5) . . ?
C541 C536 C535 118.4(5) . . ?
C542 C536 C535 121.4(5) . . ?
N603 C537 C535 123.6(5) 2_565 . ?
N603 C537 C538 108.6(5) 2_565 . ?
C535 C537 C538 126.9(5) . . ?
C539 C538 C537 107.8(5) . . ?
C538 C539 C540 106.6(5) . . ?
N603 C540 C539 111.3(6) 2_565 . ?
C536 C541 C503 120.8(5) . . ?
C502 C542 C536 120.1(5) . . ?
N66 C564 C781 109.7(6) . . ?
N201 C620 C621 179.0(7) . . ?
C622 C621 C623 121.3(5) . . ?
C622 C621 C620 119.3(5) . . ?
C623 C621 C620 119.4(5) . . ?
C624 C622 C621 119.0(6) . . ?
C621 C623 C625 119.2(5) . . ?
C622 C624 C639 121.8(6) . . ?
C639 C625 C623 119.4(5) . . ?
C627 C626 C631 123.0(5) . . ?
C627 C626 C639 120.8(5) . . ?
C631 C626 C639 116.1(5) . . ?
C626 C627 N700 125.1(5) . . ?
C626 C627 C628 125.5(6) . . ?
N700 C627 C628 108.4(5) . . ?
C629 C628 C627 107.8(6) . . ?
C628 C629 C630 106.9(6) . . ?
N700 C630 C629 111.2(6) . . ?
N701 C631 C626 119.5(5) . . ?
N701 C631 C632 108.9(5) . . ?
C626 C631 C632 131.6(5) . . ?
C633 C632 C631 107.1(5) . . ?
C632 C633 C634 105.3(5) . . ?
N701 C634 C635 112.5(5) . . ?
N701 C634 C633 110.7(5) . . ?
C635 C634 C633 136.7(5) . . ?
N702 C635 C636 109.2(5) . . ?
N702 C635 C634 110.8(5) . . ?
C636 C635 C634 139.8(5) . . ?
C637 C636 C635 107.0(5) . . ?
C636 C637 C638 108.2(5) . . ?
N702 C638 C650 118.3(5) . . ?
N702 C638 C637 107.8(5) . . ?
C650 C638 C637 133.9(5) . . ?
C625 C639 C624 119.4(5) . . ?
C625 C639 C626 118.7(5) . . ?
C624 C639 C626 122.0(5) . . ?
C651 C650 C638 125.2(5) . . ?
C651 C650 C660 119.9(5) . . ?
C638 C650 C660 114.7(5) . . ?
C650 C651 C652 127.7(5) . . ?
C650 C651 N703 122.7(5) . . ?
C652 C651 N703 108.1(5) . . ?
C653 C652 C651 108.0(6) . . ?
C652 C653 C654 106.8(6) . . ?
N703 C654 C653 111.4(6) . . ?
C662 C660 C661 117.5(5) . . ?
C662 C660 C650 121.2(5) . . ?
C661 C660 C650 121.3(5) . . ?
C664 C661 C660 120.8(6) . . ?
C663 C662 C660 122.1(6) . . ?
C662 C663 C665 119.2(6) . . ?
C661 C664 C665 120.0(5) . . ?
C664 C665 C663 120.2(5) . . ?
C664 C665 C666 119.9(5) . . ?
C663 C665 C666 119.9(6) . . ?
N53 C666 C665 179.2(8) . . ?
C703 C700 C741 118.9(5) . . ?
N301 C740 C741 177.2(7) . . ?
C702 C741 C700 121.0(5) . . ?
C702 C741 C740 120.7(6) . . ?
C700 C741 C740 118.2(5) . . ?
C704 C702 C741 119.8(6) . . ?
C700 C703 C705 121.3(6) . . ?
C702 C704 C705 120.2(6) . . ?
C704 C705 C703 118.7(5) . . ?
C704 C705 C706 122.0(5) . . ?
C703 C705 C706 119.2(5) . . ?
C707 C706 C711 123.5(5) . . ?
C707 C706 C705 117.8(5) . . ?
C711 C706 C705 118.7(5) . . ?
C706 C707 N251 124.7(5) . . ?
C706 C707 C708 126.5(5) . . ?
N251 C707 C708 108.0(5) . . ?
C709 C708 C707 107.4(6) . . ?
C708 C709 C710 106.1(6) . . ?
N251 C710 C709 113.1(5) . . ?
N250 C711 C706 119.5(5) . . ?
N250 C711 C712 108.4(5) . . ?
C706 C711 C712 132.1(5) . . ?
C713 C712 C711 107.9(5) . . ?
C712 C713 C714 105.6(5) . . ?
N250 C714 C713 110.0(5) . . ?
N250 C714 C715 112.5(5) . . ?
C713 C714 C715 137.5(5) . . ?
N253 C715 C727 111.2(4) . . ?
N253 C715 C714 109.7(4) . . ?
C727 C715 C714 138.8(5) . . ?
C727 C720 C721 108.1(5) . . ?
N253 C721 C722 119.0(5) . . ?
N253 C721 C720 108.1(5) . . ?
C722 C721 C720 132.9(5) . . ?
C721 C722 C723 123.4(5) . . ?
C721 C722 C728 116.7(5) . . ?
C723 C722 C728 119.9(5) . . ?
N252 C723 C722 124.4(5) . . ?
N252 C723 C724 109.1(6) . . ?
C722 C723 C724 125.3(5) . . ?
C725 C724 C723 106.8(5) . . ?
C724 C725 C726 105.8(6) . . ?
N252 C726 C725 112.3(6) . . ?
C720 C727 C715 105.9(5) . . ?
C730 C728 C729 118.8(5) . . ?
C730 C728 C722 120.2(5) . . ?
C729 C728 C722 120.8(5) . . ?
C731 C729 C728 120.0(6) . . ?
C732 C730 C728 121.8(6) . . ?
C729 C731 C733 119.3(6) . . ?
C730 C732 C733 119.6(7) . . ?
C732 C733 C731 120.3(6) . . ?
C732 C733 C734 119.7(7) . . ?
C731 C733 C734 120.0(6) . . ?
N54 C734 C733 174.7(9) . . ?
N300 C750 C751 177.9(6) . . ?
C753 C751 C752 120.3(5) . . ?
C753 C751 C750 120.1(5) . . ?
C752 C751 C750 119.7(5) . . ?
C754 C752 C751 118.7(6) . . ?
C756 C753 C751 120.3(6) . . ?
C752 C754 C755 121.4(6) . . ?
C756 C755 C754 118.4(5) . . ?
C756 C755 C784 121.9(5) . . ?
C754 C755 C784 119.7(5) . . ?
C753 C756 C755 120.9(6) . . ?
N400 C757 C758 176.2(7) . . ?
C759 C758 C760 119.8(5) . . ?
C759 C758 C757 118.2(5) . . ?
C760 C758 C757 122.0(5) . . ?
C762 C759 C758 120.5(5) . . ?
C761 C760 C758 120.0(5) . . ?
C760 C761 C763 120.3(5) . 2_666 ?
C759 C762 C763 119.6(5) . 2_666 ?
C761 C763 C762 119.8(5) 2_666 2_666 ?
C761 C763 C793 121.6(5) 2_666 . ?
C762 C763 C793 118.6(5) 2_666 . ?
C782 C781 C564 107.2(6) . . ?
C781 C782 C783 107.3(6) . . ?
N66 C783 C784 125.6(5) . . ?
N66 C783 C782 109.3(5) . . ?
C784 C783 C782 124.7(6) . . ?
C785 C784 C783 121.4(5) . . ?
C785 C784 C755 117.3(5) . . ?
C783 C784 C755 121.0(5) . . ?
N67 C785 C784 120.7(5) . . ?
N67 C785 C786 107.3(5) . . ?
C784 C785 C786 131.6(5) . . ?
C787 C786 C785 108.2(5) . . ?
C786 C787 C788 105.7(5) . . ?
N67 C788 C787 109.8(5) . . ?
N67 C788 C789 111.9(5) . . ?
C787 C788 C789 138.3(5) . . ?
N68 C789 C790 111.1(5) . . ?
N68 C789 C788 110.3(5) . . ?
C790 C789 C788 138.4(5) . . ?
C791 C790 C789 105.4(5) . . ?
C790 C791 C792 108.4(5) . . ?
N68 C792 C793 119.6(5) . . ?
N68 C792 C791 108.0(5) . . ?
C793 C792 C791 132.4(5) . . ?
C794 C793 C792 123.0(5) . . ?
C794 C793 C763 118.3(5) . . ?
C792 C793 C763 118.5(5) . . ?
C793 C794 N69 124.2(5) . . ?
C793 C794 C795 126.8(5) . . ?
N69 C794 C795 107.6(5) . . ?
C796 C795 C794 107.8(6) . . ?
C795 C796 C797 106.7(6) . . ?
N69 C797 C796 110.1(5) . . ?
N100 Cu1 P11 117.31(15) . . ?
N100 Cu1 P1 106.48(15) . . ?
P11 Cu1 P1 132.41(6) . . ?
N200 Cu2 N201 98.7(2) . . ?
N200 Cu2 P2 110.83(14) . . ?
N201 Cu2 P2 100.25(14) . . ?
N200 Cu2 P12 109.41(14) . . ?
N201 Cu2 P12 99.94(14) . . ?
P2 Cu2 P12 131.11(6) . . ?
N300 Cu3 N301 98.1(2) . . ?
N300 Cu3 P31 110.27(14) . . ?
N301 Cu3 P31 97.10(15) . . ?
N300 Cu3 P21 106.86(15) . . ?
N301 Cu3 P21 98.41(15) . . ?
P31 Cu3 P21 137.00(6) . . ?
N400 Cu4 P32 111.16(14) . . ?
N400 Cu4 P22 108.57(14) . . ?
P32 Cu4 P22 136.34(6) . . ?
C564 N66 C783 106.3(5) . . ?
C564 N66 Ni6 126.1(4) . . ?
C783 N66 Ni6 127.2(4) . . ?
C788 N67 C785 108.9(4) . . ?
C788 N67 Ni6 117.2(4) . . ?
C785 N67 Ni6 133.8(4) . . ?
C789 N68 C792 107.0(5) . . ?
C789 N68 Ni6 118.0(4) . . ?
C792 N68 Ni6 134.1(4) . . ?
C797 N69 C794 107.7(5) . . ?
C797 N69 Ni6 125.6(4) . . ?
C794 N69 Ni6 126.6(4) . . ?
C500 N100 Cu1 167.7(5) . . ?
C510 N200 Cu2 170.3(5) . . ?
C620 N201 Cu2 173.6(5) . . ?
C714 N250 C711 108.2(4) . . ?
C714 N250 Ni2 117.3(4) . . ?
C711 N250 Ni2 134.5(4) . . ?
C710 N251 C707 105.3(5) . . ?
C710 N251 Ni2 127.9(4) . . ?
C707 N251 Ni2 126.5(4) . . ?
C726 N252 C723 105.8(5) . . ?
C726 N252 Ni2 127.8(4) . . ?
C723 N252 Ni2 126.2(4) . . ?
C715 N253 C721 106.6(4) . . ?
C715 N253 Ni2 118.8(4) . . ?
C721 N253 Ni2 133.7(4) . . ?
C750 N300 Cu3 165.6(5) . . ?
C740 N301 Cu3 174.7(5) . . ?
C757 N400 Cu4 171.5(5) . . ?
C524 N601 C521 106.4(4) . . ?
C524 N601 Ni3 127.6(4) . . ?
C521 N601 Ni3 125.8(4) . . ?
C530 N602 C534 108.6(4) . . ?
C530 N602 Ni3 117.5(3) . . ?
C534 N602 Ni3 133.3(4) . . ?
C540 N603 C537 105.6(5) 2_565 2_565 ?
C540 N603 Ni3 126.0(4) 2_565 . ?
C537 N603 Ni3 127.5(4) 2_565 . ?
C531 N604 C518 109.3(4) . . ?
C531 N604 Ni3 117.6(4) . . ?
C518 N604 Ni3 132.8(4) . . ?
C630 N700 C627 105.6(5) . . ?
C630 N700 Ni1 126.2(4) . . ?
C627 N700 Ni1 127.3(4) . . ?
C634 N701 C631 107.9(5) . . ?
C634 N701 Ni1 117.2(4) . . ?
C631 N701 Ni1 134.9(4) . . ?
C635 N702 C638 107.7(5) . . ?
C635 N702 Ni1 117.5(4) . . ?
C638 N702 Ni1 134.4(4) . . ?
C654 N703 C651 105.7(5) . . ?
C654 N703 Ni1 126.1(4) . . ?
C651 N703 Ni1 127.8(4) . . ?
N702 Ni1 N701 81.9(2) . . ?
N702 Ni1 N703 89.2(2) . . ?
N701 Ni1 N703 167.8(2) . . ?
N702 Ni1 N700 168.47(19) . . ?
N701 Ni1 N700 89.4(2) . . ?
N703 Ni1 N700 100.4(2) . . ?
N253 Ni2 N250 81.6(2) . . ?
N253 Ni2 N251 169.4(2) . . ?
N250 Ni2 N251 90.22(19) . . ?
N253 Ni2 N252 89.6(2) . . ?
N250 Ni2 N252 167.6(2) . . ?
N251 Ni2 N252 99.4(2) . . ?
N602 Ni3 N604 81.5(2) . . ?
N602 Ni3 N603 89.83(19) . . ?
N604 Ni3 N603 166.6(2) . . ?
N602 Ni3 N601 167.6(2) . . ?
N604 Ni3 N601 90.45(19) . . ?
N603 Ni3 N601 99.66(19) . . ?
N68 Ni6 N67 82.3(2) . . ?
N68 Ni6 N66 168.2(2) . . ?
N67 Ni6 N66 89.9(2) . . ?
N68 Ni6 N69 89.4(2) . . ?
N67 Ni6 N69 167.49(19) . . ?
N66 Ni6 N69 99.7(2) . . ?
C7 P1 C1 103.9(3) . . ?
C7 P1 C13 105.2(2) . . ?
C1 P1 C13 106.7(2) . . ?
C7 P1 Cu1 119.38(19) . . ?
C1 P1 Cu1 109.32(18) . . ?
C13 P1 Cu1 111.45(17) . . ?
C20 P2 C14 103.4(3) . . ?
C20 P2 C13 104.8(2) . . ?
C14 P2 C13 104.0(2) . . ?
C20 P2 Cu2 118.57(18) . . ?
C14 P2 Cu2 106.87(18) . . ?
C13 P2 Cu2 117.35(17) . . ?
C37 P11 C31 104.6(2) . . ?
C37 P11 C43 104.0(3) . . ?
C31 P11 C43 104.1(2) . . ?
C37 P11 Cu1 117.68(17) . . ?
C31 P11 Cu1 111.32(17) . . ?
C43 P11 Cu1 113.87(17) . . ?
C44 P12 C43 107.4(2) . . ?
C44 P12 C50 101.3(2) . . ?
C43 P12 C50 102.0(2) . . ?
C44 P12 Cu2 113.96(17) . . ?
C43 P12 Cu2 114.96(18) . . ?
C50 P12 Cu2 115.76(16) . . ?
C101 P21 C107 105.6(3) . . ?
C101 P21 C113 105.5(3) . . ?
C107 P21 C113 101.8(2) . . ?
C101 P21 Cu3 103.95(17) . . ?
C107 P21 Cu3 122.95(17) . . ?
C113 P21 Cu3 115.61(17) . . ?
C114 P22 C113 106.8(3) . . ?
C114 P22 C120 103.5(3) . . ?
C113 P22 C120 104.8(3) . . ?
C114 P22 Cu4 118.22(19) . . ?
C113 P22 Cu4 111.40(17) . . ?
C120 P22 Cu4 111.13(18) . . ?
C157 P31 C163 106.9(3) . . ?
C157 P31 C151 102.2(3) . . ?
C163 P31 C151 103.2(2) . . ?
C157 P31 Cu3 112.58(19) . . ?
C163 P31 Cu3 115.00(16) . . ?
C151 P31 Cu3 115.68(18) . . ?
C170 P32 C164 103.5(3) . . ?
C170 P32 C163 102.9(2) . . ?
C164 P32 C163 105.8(3) . . ?
C170 P32 Cu4 117.33(19) . . ?
C164 P32 Cu4 108.97(18) . . ?
C163 P32 Cu4 117.01(17) . . ?
F100 P100 F105 91.5(3) . . ?
F100 P100 F103 91.0(3) . . ?
F105 P100 F103 91.4(3) . . ?
F100 P100 F102 89.4(3) . . ?
F105 P100 F102 179.1(3) . . ?
F103 P100 F102 88.5(3) . . ?
F100 P100 F101 90.0(3) . . ?
F105 P100 F101 89.7(3) . . ?
F103 P100 F101 178.5(3) . . ?
F102 P100 F101 90.4(3) . . ?
F100 P100 F104 177.3(4) . . ?
F105 P100 F104 91.2(3) . . ?
F103 P100 F104 89.4(3) . . ?
F102 P100 F104 87.9(3) . . ?
F101 P100 F104 89.5(3) . . ?
F404 P103 F405 90.6(3) . . ?
F404 P103 F400 92.1(3) . . ?
F405 P103 F400 89.5(3) . . ?
F404 P103 F401 178.7(4) . . ?
F405 P103 F401 90.7(3) . . ?
F400 P103 F401 88.4(3) . . ?
F404 P103 F402 89.7(3) . . ?
F405 P103 F402 179.4(4) . . ?
F400 P103 F402 91.0(3) . . ?
F401 P103 F402 89.0(3) . . ?
F404 P103 F403 89.1(2) . . ?
F405 P103 F403 89.4(3) . . ?
F400 P103 F403 178.4(3) . . ?
F401 P103 F403 90.5(2) . . ?
F402 P103 F403 90.1(3) . . ?
F203 P101 F205 91.6(9) . . ?
F203 P101 F201 90.4(5) . . ?
F205 P101 F201 93.0(6) . . ?
F203 P101 F200 88.6(6) . . ?
F205 P101 F200 179.8(9) . . ?
F201 P101 F200 87.0(5) . . ?
F203 P101 F204 91.7(5) . . ?
F205 P101 F204 92.7(6) . . ?
F201 P101 F204 173.9(5) . . ?
F200 P101 F204 87.3(5) . . ?
F203 P101 F202 171.1(7) . . ?
F205 P101 F202 97.3(9) . . ?
F201 P101 F202 89.2(5) . . ?
F200 P101 F202 82.6(6) . . ?
F204 P101 F202 87.8(5) . . ?
F305 P102 F301 94.0(10) . . ?
F305 P102 F303 91.1(11) . . ?
F301 P102 F303 174.8(11) . . ?
F305 P102 F300 91.2(7) . . ?
F301 P102 F300 90.2(6) . . ?
F303 P102 F300 90.5(7) . . ?
F305 P102 F302 91.7(7) . . ?
F301 P102 F302 89.6(4) . . ?
F303 P102 F302 89.4(6) . . ?
F300 P102 F302 177.2(7) . . ?
F305 P102 F304 179.5(8) . . ?
F301 P102 F304 86.4(4) . . ?
F303 P102 F304 88.5(10) . . ?
F300 P102 F304 88.6(5) . . ?
F302 P102 F304 88.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.334
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2013465'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;cnrs  iscr
France
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H76 Cl0 Cu2 F0 N14 Ni2 P4'
_chemical_formula_sum            'C112 H76 Cl0 Cu2 F0 N14 Ni2 P4'
_chemical_formula_weight         1986.25

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.697(3)
_cell_length_b                   18.050(3)
_cell_length_c                   24.093(4)
_cell_angle_alpha                94.584(6)
_cell_angle_beta                 96.139(5)
_cell_angle_gamma                112.996(5)
_cell_volume                     6587(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.38

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            154595
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.59
_reflns_number_total             30338
_reflns_number_gt                20183
_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)+(0.1549P)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         30338
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48722(3) 0.11422(3) 0.91759(2) 0.03442(14) Uani 1 1 d . . .
Ni2 Ni -0.35556(3) 0.30495(3) 0.80451(2) 0.03519(14) Uani 1 1 d . . .
Cu1 Cu 0.05662(3) 0.27933(3) 1.245865(18) 0.02615(12) Uani 1 1 d . . .
Cu2 Cu 0.80289(3) -0.26864(3) 0.644054(19) 0.03087(12) Uani 1 1 d . . .
P1 P 0.09453(6) 0.40387(5) 1.29189(4) 0.02408(19) Uani 1 1 d . . .
P2 P 0.74127(6) -0.40330(6) 0.64751(4) 0.0279(2) Uani 1 1 d . . .
P11 P -0.02599(6) 0.15992(6) 1.27163(4) 0.0323(2) Uani 1 1 d . . .
P12 P 0.92589(8) -0.18554(6) 0.61432(4) 0.0363(2) Uani 1 1 d . . .
N1 N 0.2001(2) 0.45210(18) 1.32388(13) 0.0295(7) Uani 1 1 d . . .
N2 N -0.0197(3) 0.1505(2) 1.34113(16) 0.0475(9) Uani 1 1 d . . .
N100 N 0.1500(2) 0.2749(2) 1.20115(14) 0.0362(7) Uani 1 1 d . . .
N101 N 0.3810(2) 0.1312(2) 0.90891(16) 0.0396(8) Uani 1 1 d . . .
N102 N 0.4975(2) 0.1375(2) 0.99486(16) 0.0373(8) Uani 1 1 d . . .
N103 N 0.5787(2) 0.08281(19) 0.93799(15) 0.0342(7) Uani 1 1 d . . .
N104 N 0.5009(2) 0.0998(2) 0.84094(16) 0.0386(8) Uani 1 1 d . . .
N200 N 0.7625(2) -0.2076(2) 0.69966(14) 0.0340(7) Uani 1 1 d . . .
N300 N -0.0274(3) 0.2882(2) 1.17815(15) 0.0452(9) Uani 1 1 d . . .
N301 N -0.2704(2) 0.2669(2) 0.82923(14) 0.0362(7) Uani 1 1 d . . .
N302 N -0.3801(2) 0.3149(2) 0.87687(14) 0.0415(8) Uani 1 1 d . . .
N303 N -0.4552(2) 0.3244(2) 0.78783(14) 0.0387(8) Uani 1 1 d . . .
N304 N 0.3329(2) -0.3163(2) 0.27010(14) 0.0376(8) Uani 1 1 d . . .
N400 N 0.7131(2) -0.2740(2) 0.57060(16) 0.0456(9) Uani 1 1 d . . .
C1 C 0.0876(2) 0.4715(2) 1.24140(16) 0.0309(8) Uani 1 1 d . . .
C2 C 0.1360(3) 0.4784(2) 1.19720(17) 0.0387(9) Uani 1 1 d . . .
H2 H 0.1733 0.4514 1.1958 0.046 Uiso 1 1 calc R . .
C3 C 0.1294(3) 0.5246(3) 1.15524(19) 0.0473(11) Uani 1 1 d . . .
H3 H 0.1632 0.5300 1.1263 0.057 Uiso 1 1 calc R . .
C4 C 0.0715(3) 0.5632(3) 1.1568(3) 0.0611(15) Uani 1 1 d . . .
H4 H 0.0655 0.5932 1.1283 0.073 Uiso 1 1 calc R . .
C5 C 0.0234(4) 0.5569(3) 1.2003(3) 0.0632(15) Uani 1 1 d . . .
H5 H -0.0147 0.5831 1.2012 0.076 Uiso 1 1 calc R . .
C6 C 0.0314(3) 0.5116(3) 1.2431(2) 0.0502(12) Uani 1 1 d . . .
H6 H -0.0008 0.5081 1.2728 0.060 Uiso 1 1 calc R . .
C7 C 0.0261(3) 0.4167(2) 1.34186(18) 0.0361(9) Uani 1 1 d . . .
C8 C -0.0624(3) 0.3658(4) 1.3318(3) 0.0611(14) Uani 1 1 d . . .
H8 H -0.0839 0.3241 1.3017 0.073 Uiso 1 1 calc R . .
C9 C -0.1201(5) 0.3769(5) 1.3669(4) 0.100(3) Uani 1 1 d . . .
H9 H -0.1798 0.3434 1.3599 0.120 Uiso 1 1 calc R . .
C10 C -0.0881(6) 0.4364(5) 1.4107(3) 0.097(3) Uani 1 1 d . . .
H10 H -0.1255 0.4428 1.4348 0.116 Uiso 1 1 calc R . .
C11 C -0.0012(6) 0.4876(5) 1.4203(3) 0.096(3) Uani 1 1 d . . .
H11 H 0.0194 0.5301 1.4497 0.115 Uiso 1 1 calc R . .
C12 C 0.0556(4) 0.4773(3) 1.3873(2) 0.0645(15) Uani 1 1 d . . .
H12 H 0.1151 0.5115 1.3953 0.077 Uiso 1 1 calc R . .
C13 C 0.6995(3) -0.4583(3) 0.57645(18) 0.0413(10) Uani 1 1 d . . .
C14 C 0.6128(4) -0.5111(3) 0.5593(2) 0.0561(13) Uani 1 1 d . . .
H14 H 0.5721 -0.5202 0.5842 0.067 Uiso 1 1 calc R . .
C15 C 0.5866(5) -0.5513(3) 0.5032(2) 0.076(2) Uani 1 1 d . . .
H15 H 0.5282 -0.5866 0.4912 0.091 Uiso 1 1 calc R . .
C16 C 0.6465(5) -0.5385(4) 0.4669(3) 0.084(2) Uani 1 1 d . . .
H16 H 0.6296 -0.5688 0.4313 0.101 Uiso 1 1 calc R . .
C17 C 0.7360(4) -0.4787(3) 0.4827(2) 0.0607(14) Uani 1 1 d . . .
H17 H 0.7758 -0.4665 0.4572 0.073 Uiso 1 1 calc R . .
C18 C 0.7595(4) -0.4406(3) 0.5380(2) 0.0530(12) Uani 1 1 d . . .
H18 H 0.8166 -0.4022 0.5497 0.064 Uiso 1 1 calc R . .
C19 C 0.6459(2) -0.4288(2) 0.68416(17) 0.0329(8) Uani 1 1 d . . .
C20 C 0.5868(3) -0.3942(3) 0.6698(2) 0.0482(11) Uani 1 1 d . . .
H20 H 0.5941 -0.3630 0.6403 0.058 Uiso 1 1 calc R . .
C21 C 0.5164(3) -0.4061(3) 0.6996(3) 0.0591(14) Uani 1 1 d . . .
H21 H 0.4761 -0.3838 0.6896 0.071 Uiso 1 1 calc R . .
C22 C 0.5069(3) -0.4514(3) 0.7442(2) 0.0551(12) Uani 1 1 d . . .
H22 H 0.4611 -0.4579 0.7649 0.066 Uiso 1 1 calc R . .
C23 C 0.5643(3) -0.4866(3) 0.7583(2) 0.0496(11) Uani 1 1 d . . .
H23 H 0.5565 -0.5181 0.7876 0.059 Uiso 1 1 calc R . .
C24 C 0.6343(3) -0.4752(2) 0.72843(17) 0.0365(9) Uani 1 1 d . . .
H24 H 0.6736 -0.4987 0.7382 0.044 Uiso 1 1 calc R . .
C31 C -0.1437(3) 0.1352(3) 1.2524(2) 0.0435(10) Uani 1 1 d . . .
C32 C -0.1840(3) 0.1047(3) 1.1965(3) 0.0581(13) Uani 1 1 d . . .
H32 H -0.1518 0.0960 1.1695 0.070 Uiso 1 1 calc R . .
C33 C -0.2729(4) 0.0878(3) 1.1821(3) 0.0707(17) Uani 1 1 d . . .
H33 H -0.2996 0.0697 1.1449 0.085 Uiso 1 1 calc R . .
C34 C -0.3207(4) 0.0975(4) 1.2218(3) 0.0767(18) Uani 1 1 d . . .
H34 H -0.3807 0.0825 1.2115 0.092 Uiso 1 1 calc R . .
C35 C -0.2849(5) 0.1275(5) 1.2748(3) 0.082(2) Uani 1 1 d . . .
H35 H -0.3192 0.1346 1.3011 0.099 Uiso 1 1 calc R . .
C36 C -0.1917(4) 0.1494(4) 1.2914(3) 0.0663(15) Uani 1 1 d . . .
H36 H -0.1649 0.1726 1.3281 0.080 Uiso 1 1 calc R . .
C37 C -0.0156(3) 0.0715(2) 1.2354(2) 0.0418(10) Uani 1 1 d . . .
C38 C -0.0176(3) 0.0071(3) 1.2618(2) 0.0544(13) Uani 1 1 d . . .
H38 H -0.0237 0.0066 1.2997 0.065 Uiso 1 1 calc R . .
C39 C -0.0102(4) -0.0594(3) 1.2304(3) 0.0737(19) Uani 1 1 d . . .
H39 H -0.0099 -0.1031 1.2483 0.088 Uiso 1 1 calc R . .
C40 C -0.0034(3) -0.0601(3) 1.1740(3) 0.0665(16) Uani 1 1 d . . .
H40 H -0.0010 -0.1049 1.1535 0.080 Uiso 1 1 calc R . .
C41 C -0.0002(3) 0.0054(3) 1.1484(3) 0.0599(14) Uani 1 1 d . . .
H41 H 0.0052 0.0057 1.1104 0.072 Uiso 1 1 calc R . .
C42 C -0.0048(3) 0.0716(3) 1.1787(2) 0.0482(11) Uani 1 1 d . . .
H42 H -0.0007 0.1167 1.1611 0.058 Uiso 1 1 calc R . .
C43 C 0.9515(4) -0.2283(3) 0.5522(2) 0.0634(16) Uani 1 1 d . . .
C44 C 1.0066(6) -0.2679(5) 0.5547(3) 0.100(3) Uani 1 1 d . . .
H44 H 1.0364 -0.2692 0.5892 0.120 Uiso 1 1 calc R . .
C45 C 1.0182(12) -0.3065(8) 0.5050(5) 0.176(6) Uani 1 1 d . . .
H45 H 1.0601 -0.3285 0.5062 0.211 Uiso 1 1 calc R . .
C46 C 0.9681(10) -0.3118(5) 0.4552(4) 0.144(5) Uani 1 1 d . . .
H46 H 0.9720 -0.3423 0.4235 0.173 Uiso 1 1 calc R . .
C47 C 0.9112(7) -0.2724(5) 0.4509(3) 0.111(3) Uani 1 1 d . . .
H47 H 0.8806 -0.2735 0.4161 0.133 Uiso 1 1 calc R . .
C48 C 0.9001(5) -0.2305(4) 0.5003(2) 0.078(2) Uani 1 1 d . . .
H48 H 0.8607 -0.2055 0.4988 0.094 Uiso 1 1 calc R . .
C49 C 0.9226(4) -0.0907(3) 0.5938(2) 0.0599(14) Uani 1 1 d . . .
C50 C 0.9999(5) -0.0320(4) 0.5774(3) 0.085(2) Uani 1 1 d . . .
H50 H 1.0494 -0.0434 0.5759 0.102 Uiso 1 1 calc R . .
C51 C 1.0015(7) 0.0409(4) 0.5638(3) 0.098(3) Uani 1 1 d . . .
H51 H 1.0526 0.0804 0.5553 0.118 Uiso 1 1 calc R . .
C52 C 0.9246(8) 0.0542(5) 0.5630(4) 0.112(3) Uani 1 1 d . . .
H52 H 0.9245 0.1026 0.5526 0.134 Uiso 1 1 calc R . .
C53 C 0.8446(7) -0.0053(5) 0.5781(4) 0.120(3) Uani 1 1 d . . .
H53 H 0.7923 0.0022 0.5755 0.144 Uiso 1 1 calc R . .
C54 C 0.8511(5) -0.0753(3) 0.5969(3) 0.0692(16) Uani 1 1 d . . .
H54 H 0.8044 -0.1115 0.6118 0.083 Uiso 1 1 calc R . .
C65 C -0.2314(3) 0.2745(2) 0.8860(2) 0.0414(10) Uani 1 1 d . . .
C100 C 0.1936(3) 0.2639(2) 1.17096(17) 0.0334(8) Uani 1 1 d . . .
C101 C 0.2429(3) 0.2442(2) 1.13109(18) 0.0367(9) Uani 1 1 d . . .
C102 C 0.2011(3) 0.1739(2) 1.0934(2) 0.0404(10) Uani 1 1 d . . .
H102 H 0.1433 0.1393 1.0952 0.048 Uiso 1 1 calc R . .
C103 C 0.3309(3) 0.2949(3) 1.1299(2) 0.0432(10) Uani 1 1 d . . .
H103 H 0.3593 0.3415 1.1559 0.052 Uiso 1 1 calc R . .
C104 C 0.2461(3) 0.1548(2) 1.0526(2) 0.0405(10) Uani 1 1 d . . .
H104 H 0.2177 0.1083 1.0265 0.049 Uiso 1 1 calc R . .
C105 C 0.3754(3) 0.2753(3) 1.0900(2) 0.0474(11) Uani 1 1 d . . .
H105 H 0.4338 0.3089 1.0890 0.057 Uiso 1 1 calc R . .
C106 C 0.3330(3) 0.2051(2) 1.0509(2) 0.0388(9) Uani 1 1 d . . .
C107 C 0.3819(3) 0.1814(2) 1.0086(2) 0.0388(9) Uani 1 1 d . . .
C108 C 0.3470(3) 0.1635(3) 0.9509(2) 0.0403(9) Uani 1 1 d . . .
C109 C 0.2661(3) 0.1647(3) 0.9255(2) 0.0540(12) Uani 1 1 d . . .
H109 H 0.2309 0.1852 0.9433 0.065 Uiso 1 1 calc R . .
C110 C 0.2496(3) 0.1309(4) 0.8711(2) 0.0589(13) Uani 1 1 d . . .
H110 H 0.2015 0.1234 0.8445 0.071 Uiso 1 1 calc R . .
C111 C 0.3207(3) 0.1092(3) 0.8631(2) 0.0457(10) Uani 1 1 d . . .
H111 H 0.3249 0.0826 0.8295 0.055 Uiso 1 1 calc R . .
C112 C 0.4561(3) 0.1691(2) 1.0301(2) 0.0386(9) Uani 1 1 d . . .
C113 C 0.4938(3) 0.1734(3) 1.0864(2) 0.0440(10) Uani 1 1 d . . .
H113 H 0.4792 0.1942 1.1185 0.053 Uiso 1 1 calc R . .
C114 C 0.5568(3) 0.1406(3) 1.0851(2) 0.0431(10) Uani 1 1 d . . .
H114 H 0.5913 0.1345 1.1159 0.052 Uiso 1 1 calc R . .
C200 C 0.7368(3) -0.1698(2) 0.72678(17) 0.0331(8) Uani 1 1 d . . .
C201 C 0.7035(3) -0.1208(2) 0.76026(17) 0.0344(8) Uani 1 1 d . . .
C202 C 0.7603(3) -0.0528(3) 0.7963(2) 0.0408(10) Uani 1 1 d . . .
H202 H 0.8207 -0.0387 0.8004 0.049 Uiso 1 1 calc R . .
C203 C 0.6120(3) -0.1427(3) 0.75336(19) 0.0414(10) Uani 1 1 d . . .
H203 H 0.5737 -0.1890 0.7296 0.050 Uiso 1 1 calc R . .
C204 C 0.7268(3) -0.0059(2) 0.82616(19) 0.0380(9) Uani 1 1 d . . .
H204 H 0.7650 0.0392 0.8511 0.046 Uiso 1 1 calc R . .
C205 C 0.5803(3) -0.0936(3) 0.7827(2) 0.0424(10) Uani 1 1 d . . .
H205 H 0.5201 -0.1066 0.7778 0.051 Uiso 1 1 calc R . .
C206 C 0.6368(3) -0.0252(2) 0.81951(18) 0.0340(8) Uani 1 1 d . . .
C207 C 0.5992(3) 0.0259(2) 0.84964(19) 0.0358(9) Uani 1 1 d . . .
C208 C 0.5466(3) 0.0560(2) 0.8175(2) 0.0387(9) Uani 1 1 d . . .
C209 C 0.5435(3) 0.0628(3) 0.7593(2) 0.0481(11) Uani 1 1 d . . .
H209 H 0.5671 0.0384 0.7340 0.058 Uiso 1 1 calc R . .
C210 C 0.5003(4) 0.1110(3) 0.7466(2) 0.0542(12) Uani 1 1 d . . .
H210 H 0.4889 0.1265 0.7117 0.065 Uiso 1 1 calc R . .
C211 C 0.4762(3) 0.1324(3) 0.7990(2) 0.0478(11) Uani 1 1 d . . .
H211 H 0.4462 0.1659 0.8029 0.057 Uiso 1 1 calc R . .
C212 C 0.6160(2) 0.0392(2) 0.90809(19) 0.0351(9) Uani 1 1 d . . .
C213 C 0.6672(3) 0.0146(2) 0.94792(19) 0.0378(9) Uani 1 1 d . . .
H213 H 0.7011 -0.0141 0.9395 0.045 Uiso 1 1 calc R . .
C214 C 0.6575(3) 0.0410(2) 1.0012(2) 0.0397(9) Uani 1 1 d . . .
H214 H 0.6827 0.0335 1.0355 0.048 Uiso 1 1 calc R . .
C215 C 0.6010(3) 0.0818(2) 0.9926(2) 0.0370(9) Uani 1 1 d . . .
C216 C 0.5573(3) 0.1184(2) 1.02704(19) 0.0365(9) Uani 1 1 d . . .
C300 C -0.0699(3) 0.2955(3) 1.14024(19) 0.0468(11) Uani 1 1 d . . .
C301 C -0.1218(3) 0.3005(3) 1.09133(19) 0.0496(12) Uani 1 1 d . . .
C302 C -0.1660(4) 0.2294(3) 1.0543(2) 0.0624(14) Uani 1 1 d . . .
H302 H -0.1652 0.1807 1.0638 0.075 Uiso 1 1 calc R . .
C303 C -0.1348(5) 0.3687(4) 1.0791(3) 0.0774(19) Uani 1 1 d . . .
H303 H -0.1113 0.4149 1.1057 0.093 Uiso 1 1 calc R . .
C304 C -0.2109(4) 0.2313(4) 1.0036(2) 0.0724(18) Uani 1 1 d . . .
H304 H -0.2399 0.1834 0.9789 0.087 Uiso 1 1 calc R . .
C305 C -0.1819(4) 0.3709(3) 1.0285(3) 0.0699(17) Uani 1 1 d . . .
H305 H -0.1915 0.4169 1.0214 0.084 Uiso 1 1 calc R . .
C306 C -0.2143(3) 0.3006(3) 0.98855(19) 0.0487(12) Uani 1 1 d . . .
C307 C -0.2606(3) 0.2987(2) 0.93220(18) 0.0419(11) Uani 1 1 d . . .
C308 C -0.1670(3) 0.2401(3) 0.8842(2) 0.0492(12) Uani 1 1 d . . .
H308 H -0.1297 0.2384 0.9151 0.059 Uiso 1 1 calc R . .
C309 C -0.1694(3) 0.2108(3) 0.8307(2) 0.0485(11) Uani 1 1 d . . .
H309 H -0.1349 0.1854 0.8176 0.058 Uiso 1 1 calc R . .
C310 C -0.2356(3) 0.2266(2) 0.7982(2) 0.0419(10) Uani 1 1 d . . .
H310 H -0.2526 0.2107 0.7596 0.050 Uiso 1 1 calc R . .
C311 C -0.3348(3) 0.3174(2) 0.92834(18) 0.0397(10) Uani 1 1 d . . .
C312 C -0.3836(3) 0.3336(3) 0.96919(19) 0.0506(12) Uani 1 1 d . . .
H312 H -0.3683 0.3390 1.0080 0.061 Uiso 1 1 calc R . .
C313 C -0.4566(3) 0.3398(3) 0.94226(19) 0.0474(11) Uani 1 1 d . . .
H313 H -0.5001 0.3494 0.9587 0.057 Uiso 1 1 calc R . .
C314 C -0.4519(3) 0.3283(3) 0.88381(19) 0.0446(10) Uani 1 1 d . . .
C315 C -0.5005(3) 0.3276(3) 0.83109(17) 0.0400(9) Uani 1 1 d . . .
C316 C -0.5846(3) 0.3215(3) 0.8087(2) 0.0480(11) Uani 1 1 d . . .
H316 H -0.6281 0.3231 0.8293 0.058 Uiso 1 1 calc R . .
C400 C 0.6789(3) -0.2781(3) 0.52692(18) 0.0446(11) Uani 1 1 d . . .
C401 C 0.6325(3) -0.2841(2) 0.47125(18) 0.0431(11) Uani 1 1 d . . .
C402 C 0.5987(4) -0.2256(3) 0.4600(2) 0.0563(14) Uani 1 1 d . . .
H402 H 0.6094 -0.1817 0.4870 0.068 Uiso 1 1 calc R . .
C403 C 0.6198(3) -0.3468(3) 0.42998(18) 0.0415(10) Uani 1 1 d . . .
H403 H 0.6433 -0.3847 0.4371 0.050 Uiso 1 1 calc R . .
C404 C 0.5500(4) -0.2345(3) 0.4087(2) 0.0531(13) Uani 1 1 d . . .
H404 H 0.5264 -0.1968 0.4013 0.064 Uiso 1 1 calc R . .
C405 C 0.5714(3) -0.3534(2) 0.37752(18) 0.0402(10) Uani 1 1 d . . .
H405 H 0.5641 -0.3949 0.3494 0.048 Uiso 1 1 calc R . .
C406 C 0.5348(3) -0.2991(2) 0.36706(18) 0.0399(10) Uani 1 1 d . . .
C407 C 0.4787(3) -0.3076(2) 0.31231(16) 0.0365(9) Uani 1 1 d . . .
C408 C 0.3916(3) -0.3145(2) 0.31618(16) 0.0370(9) Uani 1 1 d . . .
C409 C 0.3473(3) -0.3291(2) 0.36326(18) 0.0433(10) Uani 1 1 d . . .
H409 H 0.3719 -0.3289 0.3998 0.052 Uiso 1 1 calc R . .
C410 C 0.2608(3) -0.3437(2) 0.34525(18) 0.0418(10) Uani 1 1 d . . .
H410 H 0.2156 -0.3563 0.3670 0.050 Uiso 1 1 calc R . .
C411 C 0.2542(3) -0.3359(2) 0.28792(18) 0.0394(9) Uani 1 1 d . . .
H411 H 0.2025 -0.3432 0.2651 0.047 Uiso 1 1 calc R . .
C412 C 0.5090(3) -0.3139(2) 0.26206(17) 0.0378(9) Uani 1 1 d . . .
C413 C -0.5907(3) 0.3130(3) 0.75134(19) 0.0450(10) Uani 1 1 d . . .
H413 H -0.6391 0.3076 0.7258 0.054 Uiso 1 1 calc R . .


_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
Ni1 N102 1.850(4) . ?
Ni1 N103 1.859(3) . ?
Ni1 N104 1.895(4) . ?
Ni1 N101 1.908(4) . ?
Ni2 N303 1.841(4) . ?
Ni2 N302 1.844(4) . ?
Ni2 N301 1.870(3) . ?
Ni2 N304 1.887(4) 2_556 ?
Cu1 N100 2.010(4) . ?
Cu1 N300 2.093(3) . ?
Cu1 P11 2.2378(12) . ?
Cu1 P1 2.2412(11) . ?
Cu2 N200 2.001(3) . ?
Cu2 N400 2.164(3) . ?
Cu2 P12 2.2495(13) . ?
Cu2 P2 2.2516(12) . ?
P1 N1 1.692(3) . ?
P1 C7 1.807(4) . ?
P1 C1 1.817(4) . ?
P2 N1 1.684(3) 2_657 ?
P2 C19 1.822(4) . ?
P2 C13 1.826(4) . ?
P11 N2 1.693(4) . ?
P11 C31 1.834(4) . ?
P11 C37 1.834(4) . ?
P12 N2 1.662(4) 2_657 ?
P12 C43 1.797(5) . ?
P12 C49 1.839(5) . ?
N1 P2 1.684(3) 2_657 ?
N2 P12 1.662(4) 2_657 ?
N100 C100 1.142(5) . ?
N101 C111 1.331(6) . ?
N101 C108 1.405(5) . ?
N102 C216 1.365(6) . ?
N102 C112 1.372(5) . ?
N103 C215 1.332(6) . ?
N103 C212 1.385(5) . ?
N104 C211 1.316(6) . ?
N104 C208 1.422(5) . ?
N200 C200 1.138(5) . ?
N300 C300 1.144(5) . ?
N301 C310 1.327(6) . ?
N301 C65 1.423(5) . ?
N302 C314 1.336(6) . ?
N302 C311 1.370(5) . ?
N303 C315 1.362(6) . ?
N303 C412 1.374(5) 2_556 ?
N304 C411 1.348(6) . ?
N304 C408 1.389(5) . ?
N304 Ni2 1.887(4) 2_556 ?
N400 C400 1.124(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.394(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.396(8) . ?
C4 C5 1.373(9) . ?
C5 C6 1.392(7) . ?
C7 C12 1.383(7) . ?
C7 C8 1.383(7) . ?
C8 C9 1.409(8) . ?
C9 C10 1.342(11) . ?
C10 C11 1.363(11) . ?
C11 C12 1.357(8) . ?
C13 C14 1.381(7) . ?
C13 C18 1.400(7) . ?
C14 C15 1.420(7) . ?
C15 C16 1.364(10) . ?
C16 C17 1.447(10) . ?
C17 C18 1.390(6) . ?
C19 C20 1.388(6) . ?
C19 C24 1.391(6) . ?
C20 C21 1.398(7) . ?
C21 C22 1.387(8) . ?
C22 C23 1.370(7) . ?
C23 C24 1.393(6) . ?
C31 C36 1.369(7) . ?
C31 C32 1.403(7) . ?
C32 C33 1.391(7) . ?
C33 C34 1.351(9) . ?
C34 C35 1.325(10) . ?
C35 C36 1.450(9) . ?
C37 C38 1.361(6) . ?
C37 C42 1.398(7) . ?
C38 C39 1.421(8) . ?
C39 C40 1.376(9) . ?
C40 C41 1.362(9) . ?
C41 C42 1.382(7) . ?
C43 C44 1.367(10) . ?
C43 C48 1.427(9) . ?
C44 C45 1.405(11) . ?
C45 C46 1.360(16) . ?
C46 C47 1.392(15) . ?
C47 C48 1.428(10) . ?
C49 C54 1.335(8) . ?
C49 C50 1.433(9) . ?
C50 C51 1.371(10) . ?
C51 C52 1.395(13) . ?
C52 C53 1.454(13) . ?
C53 C54 1.415(8) . ?
C65 C307 1.367(7) . ?
C65 C308 1.439(7) . ?
C100 C101 1.438(5) . ?
C101 C102 1.383(6) . ?
C101 C103 1.400(6) . ?
C102 C104 1.399(6) . ?
C103 C105 1.381(6) . ?
C104 C106 1.384(6) . ?
C105 C106 1.399(6) . ?
C106 C107 1.507(5) . ?
C107 C112 1.396(6) . ?
C107 C108 1.409(7) . ?
C108 C109 1.432(7) . ?
C109 C110 1.353(8) . ?
C110 C111 1.414(6) . ?
C112 C113 1.416(7) . ?
C113 C114 1.395(6) . ?
C114 C216 1.427(6) . ?
C200 C201 1.451(5) . ?
C201 C202 1.380(6) . ?
C201 C203 1.408(6) . ?
C202 C204 1.381(6) . ?
C203 C205 1.381(6) . ?
C204 C206 1.392(5) . ?
C205 C206 1.392(6) . ?
C206 C207 1.487(5) . ?
C207 C212 1.389(6) . ?
C207 C208 1.401(6) . ?
C208 C209 1.413(7) . ?
C209 C210 1.364(7) . ?
C210 C211 1.434(7) . ?
C212 C213 1.427(6) . ?
C213 C214 1.382(6) . ?
C214 C215 1.413(6) . ?
C215 C216 1.442(6) . ?
C300 C301 1.417(6) . ?
C301 C303 1.379(7) . ?
C301 C302 1.387(7) . ?
C302 C304 1.374(7) . ?
C303 C305 1.390(8) . ?
C304 C306 1.351(7) . ?
C305 C306 1.410(7) . ?
C306 C307 1.480(5) . ?
C307 C311 1.402(7) . ?
C308 C309 1.344(7) . ?
C309 C310 1.418(6) . ?
C311 C312 1.425(7) . ?
C312 C313 1.366(7) . ?
C313 C314 1.422(6) . ?
C314 C315 1.429(6) . ?
C315 C316 1.407(6) . ?
C316 C413 1.367(7) . ?
C400 C401 1.450(5) . ?
C401 C403 1.380(6) . ?
C401 C402 1.409(6) . ?
C402 C404 1.365(6) . ?
C403 C405 1.395(5) . ?
C404 C406 1.399(6) . ?
C405 C406 1.368(6) . ?
C406 C407 1.494(5) . ?
C407 C412 1.374(6) . ?
C407 C408 1.425(6) . ?
C408 C409 1.407(6) . ?
C409 C410 1.376(7) . ?
C410 C411 1.397(6) . ?
C412 N303 1.374(5) 2_556 ?
C412 C413 1.429(6) 2_556 ?
C413 C412 1.429(6) 2_556 ?

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
N102 Ni1 N103 81.96(15) . . ?
N102 Ni1 N104 168.88(16) . . ?
N103 Ni1 N104 89.85(15) . . ?
N102 Ni1 N101 89.61(16) . . ?
N103 Ni1 N101 166.97(16) . . ?
N104 Ni1 N101 99.70(16) . . ?
N303 Ni2 N302 82.09(16) . . ?
N303 Ni2 N301 167.41(16) . . ?
N302 Ni2 N301 90.50(16) . . ?
N303 Ni2 N304 90.01(16) . 2_556 ?
N302 Ni2 N304 167.59(16) . 2_556 ?
N301 Ni2 N304 98.88(15) . 2_556 ?
N100 Cu1 N300 96.38(16) . . ?
N100 Cu1 P11 113.90(10) . . ?
N300 Cu1 P11 101.74(11) . . ?
N100 Cu1 P1 111.45(10) . . ?
N300 Cu1 P1 97.24(11) . . ?
P11 Cu1 P1 127.95(4) . . ?
N200 Cu2 N400 97.87(14) . . ?
N200 Cu2 P12 111.18(11) . . ?
N400 Cu2 P12 96.15(12) . . ?
N200 Cu2 P2 111.66(11) . . ?
N400 Cu2 P2 94.18(11) . . ?
P12 Cu2 P2 133.89(4) . . ?
N1 P1 C7 106.86(19) . . ?
N1 P1 C1 101.84(17) . . ?
C7 P1 C1 102.75(18) . . ?
N1 P1 Cu1 116.42(11) . . ?
C7 P1 Cu1 117.89(14) . . ?
C1 P1 Cu1 109.05(13) . . ?
N1 P2 C19 105.17(18) 2_657 . ?
N1 P2 C13 102.85(17) 2_657 . ?
C19 P2 C13 105.8(2) . . ?
N1 P2 Cu2 121.37(12) 2_657 . ?
C19 P2 Cu2 110.26(13) . . ?
C13 P2 Cu2 110.18(15) . . ?
N2 P11 C31 101.3(2) . . ?
N2 P11 C37 107.1(2) . . ?
C31 P11 C37 101.8(2) . . ?
N2 P11 Cu1 118.30(14) . . ?
C31 P11 Cu1 111.35(15) . . ?
C37 P11 Cu1 114.96(16) . . ?
N2 P12 C43 103.9(3) 2_657 . ?
N2 P12 C49 101.3(2) 2_657 . ?
C43 P12 C49 102.6(3) . . ?
N2 P12 Cu2 118.14(13) 2_657 . ?
C43 P12 Cu2 114.22(18) . . ?
C49 P12 Cu2 114.7(2) . . ?
P2 N1 P1 123.18(18) 2_657 . ?
P12 N2 P11 123.9(2) 2_657 . ?
C100 N100 Cu1 170.5(3) . . ?
C111 N101 C108 105.8(4) . . ?
C111 N101 Ni1 127.1(3) . . ?
C108 N101 Ni1 126.9(3) . . ?
C216 N102 C112 108.3(4) . . ?
C216 N102 Ni1 116.9(3) . . ?
C112 N102 Ni1 134.8(3) . . ?
C215 N103 C212 107.6(3) . . ?
C215 N103 Ni1 117.6(3) . . ?
C212 N103 Ni1 132.4(3) . . ?
C211 N104 C208 105.2(4) . . ?
C211 N104 Ni1 128.0(3) . . ?
C208 N104 Ni1 126.6(3) . . ?
C200 N200 Cu2 173.1(3) . . ?
C300 N300 Cu1 176.8(4) . . ?
C310 N301 C65 106.5(4) . . ?
C310 N301 Ni2 127.5(3) . . ?
C65 N301 Ni2 126.0(3) . . ?
C314 N302 C311 109.8(4) . . ?
C314 N302 Ni2 117.7(3) . . ?
C311 N302 Ni2 132.4(3) . . ?
C315 N303 C412 108.5(4) . 2_556 ?
C315 N303 Ni2 116.7(3) . . ?
C412 N303 Ni2 131.8(3) 2_556 . ?
C411 N304 C408 106.4(4) . . ?
C411 N304 Ni2 126.5(3) . 2_556 ?
C408 N304 Ni2 126.8(3) . 2_556 ?
C400 N400 Cu2 166.4(4) . . ?
C2 C1 C6 119.3(4) . . ?
C2 C1 P1 117.9(3) . . ?
C6 C1 P1 122.7(3) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 119.3(5) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 120.4(5) . . ?
C5 C6 C1 119.8(5) . . ?
C12 C7 C8 118.2(4) . . ?
C12 C7 P1 124.0(4) . . ?
C8 C7 P1 117.7(3) . . ?
C7 C8 C9 120.2(6) . . ?
C10 C9 C8 119.3(7) . . ?
C9 C10 C11 120.7(6) . . ?
C12 C11 C10 120.8(7) . . ?
C11 C12 C7 120.8(6) . . ?
C14 C13 C18 120.4(4) . . ?
C14 C13 P2 123.2(4) . . ?
C18 C13 P2 116.2(3) . . ?
C13 C14 C15 119.1(6) . . ?
C16 C15 C14 120.4(6) . . ?
C15 C16 C17 121.1(5) . . ?
C18 C17 C16 116.8(6) . . ?
C17 C18 C13 121.8(5) . . ?
C20 C19 C24 119.4(4) . . ?
C20 C19 P2 117.4(3) . . ?
C24 C19 P2 122.9(3) . . ?
C19 C20 C21 120.0(5) . . ?
C22 C21 C20 119.6(5) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 C24 119.8(5) . . ?
C19 C24 C23 120.4(4) . . ?
C36 C31 C32 119.7(5) . . ?
C36 C31 P11 120.8(4) . . ?
C32 C31 P11 119.5(4) . . ?
C33 C32 C31 119.1(6) . . ?
C34 C33 C32 120.6(6) . . ?
C35 C34 C33 122.3(6) . . ?
C34 C35 C36 119.2(6) . . ?
C31 C36 C35 119.0(6) . . ?
C38 C37 C42 119.6(4) . . ?
C38 C37 P11 122.4(4) . . ?
C42 C37 P11 118.0(3) . . ?
C37 C38 C39 118.7(6) . . ?
C40 C39 C38 121.1(5) . . ?
C41 C40 C39 119.3(5) . . ?
C40 C41 C42 120.4(6) . . ?
C41 C42 C37 120.7(5) . . ?
C44 C43 C48 121.0(6) . . ?
C44 C43 P12 122.3(5) . . ?
C48 C43 P12 115.9(5) . . ?
C43 C44 C45 120.0(9) . . ?
C46 C45 C44 120.2(11) . . ?
C45 C46 C47 121.3(8) . . ?
C46 C47 C48 119.6(8) . . ?
C43 C48 C47 117.5(8) . . ?
C54 C49 C50 120.8(6) . . ?
C54 C49 P12 120.5(4) . . ?
C50 C49 P12 118.6(5) . . ?
C51 C50 C49 120.5(8) . . ?
C50 C51 C52 118.4(8) . . ?
C51 C52 C53 122.1(7) . . ?
C54 C53 C52 115.8(8) . . ?
C49 C54 C53 121.8(7) . . ?
C307 C65 N301 125.0(4) . . ?
C307 C65 C308 128.3(4) . . ?
N301 C65 C308 106.1(4) . . ?
N100 C100 C101 175.5(4) . . ?
C102 C101 C103 120.4(4) . . ?
C102 C101 C100 118.4(4) . . ?
C103 C101 C100 121.2(4) . . ?
C101 C102 C104 119.7(4) . . ?
C105 C103 C101 119.6(4) . . ?
C106 C104 C102 120.1(4) . . ?
C103 C105 C106 120.3(4) . . ?
C104 C106 C105 119.9(4) . . ?
C104 C106 C107 119.4(4) . . ?
C105 C106 C107 120.7(4) . . ?
C112 C107 C108 122.6(4) . . ?
C112 C107 C106 116.7(4) . . ?
C108 C107 C106 120.3(4) . . ?
N101 C108 C107 125.0(4) . . ?
N101 C108 C109 107.6(4) . . ?
C107 C108 C109 127.0(4) . . ?
C110 C109 C108 108.3(4) . . ?
C109 C110 C111 105.7(5) . . ?
N101 C111 C110 112.4(4) . . ?
N102 C112 C107 120.2(4) . . ?
N102 C112 C113 108.6(4) . . ?
C107 C112 C113 130.7(4) . . ?
C114 C113 C112 107.7(4) . . ?
C113 C114 C216 106.0(4) . . ?
N200 C200 C201 178.7(4) . . ?
C202 C201 C203 120.9(4) . . ?
C202 C201 C200 120.8(4) . . ?
C203 C201 C200 118.3(4) . . ?
C201 C202 C204 119.5(4) . . ?
C205 C203 C201 118.5(4) . . ?
C202 C204 C206 121.0(4) . . ?
C203 C205 C206 121.2(4) . . ?
C204 C206 C205 118.9(4) . . ?
C204 C206 C207 122.2(4) . . ?
C205 C206 C207 119.0(4) . . ?
C212 C207 C208 123.6(4) . . ?
C212 C207 C206 118.3(4) . . ?
C208 C207 C206 118.1(4) . . ?
C207 C208 C209 126.7(4) . . ?
C207 C208 N104 123.9(4) . . ?
C209 C208 N104 108.3(4) . . ?
C210 C209 C208 108.6(4) . . ?
C209 C210 C211 104.5(5) . . ?
N104 C211 C210 113.3(4) . . ?
N103 C212 C207 120.3(4) . . ?
N103 C212 C213 107.6(4) . . ?
C207 C212 C213 132.1(4) . . ?
C214 C213 C212 107.8(4) . . ?
C213 C214 C215 105.3(4) . . ?
N103 C215 C214 111.5(4) . . ?
N103 C215 C216 111.6(4) . . ?
C214 C215 C216 136.8(4) . . ?
N102 C216 C114 109.4(4) . . ?
N102 C216 C215 111.3(4) . . ?
C114 C216 C215 139.3(4) . . ?
N300 C300 C301 176.4(5) . . ?
C303 C301 C302 118.0(4) . . ?
C303 C301 C300 125.5(4) . . ?
C302 C301 C300 116.4(4) . . ?
C304 C302 C301 119.6(5) . . ?
C301 C303 C305 122.4(5) . . ?
C306 C304 C302 122.0(5) . . ?
C303 C305 C306 117.2(5) . . ?
C304 C306 C305 119.5(5) . . ?
C304 C306 C307 118.9(4) . . ?
C305 C306 C307 121.2(4) . . ?
C65 C307 C311 122.8(4) . . ?
C65 C307 C306 118.1(4) . . ?
C311 C307 C306 119.0(4) . . ?
C309 C308 C65 109.2(4) . . ?
C308 C309 C310 105.8(4) . . ?
N301 C310 C309 112.2(4) . . ?
N302 C311 C307 120.6(4) . . ?
N302 C311 C312 106.1(4) . . ?
C307 C311 C312 133.1(4) . . ?
C313 C312 C311 109.2(4) . . ?
C312 C313 C314 105.4(5) . . ?
N302 C314 C313 109.5(4) . . ?
N302 C314 C315 111.7(4) . . ?
C313 C314 C315 138.8(5) . . ?
N303 C315 C316 108.8(4) . . ?
N303 C315 C314 111.1(4) . . ?
C316 C315 C314 139.8(5) . . ?
C413 C316 C315 107.7(4) . . ?
N400 C400 C401 178.3(6) . . ?
C403 C401 C402 120.1(4) . . ?
C403 C401 C400 120.8(4) . . ?
C402 C401 C400 119.0(4) . . ?
C404 C402 C401 118.8(4) . . ?
C401 C403 C405 119.8(4) . . ?
C402 C404 C406 121.5(4) . . ?
C406 C405 C403 120.5(4) . . ?
C405 C406 C404 119.1(4) . . ?
C405 C406 C407 121.4(4) . . ?
C404 C406 C407 119.5(4) . . ?
C412 C407 C408 123.5(3) . . ?
C412 C407 C406 120.8(4) . . ?
C408 C407 C406 115.5(4) . . ?
N304 C408 C409 108.7(4) . . ?
N304 C408 C407 123.3(4) . . ?
C409 C408 C407 127.7(4) . . ?
C410 C409 C408 107.3(4) . . ?
C409 C410 C411 106.5(4) . . ?
N304 C411 C410 111.0(4) . . ?
N303 C412 C407 119.8(4) 2_556 . ?
N303 C412 C413 107.6(4) 2_556 2_556 ?
C407 C412 C413 132.6(4) . 2_556 ?
C316 C413 C412 107.3(4) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_complexBdpPd
_database_code_depnum_ccdc_archive 'CCDC 2013354'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H18 N6 Pd'
_chemical_formula_weight         592.92

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'
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                   9.9898(5)
_cell_length_b                   12.0743(6)
_cell_length_c                   12.2286(5)
_cell_angle_alpha                117.238(2)
_cell_angle_beta                 103.019(2)
_cell_angle_gamma                98.413(2)
_cell_volume                     1223.63(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8605
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.98

_exptl_crystal_description       block
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23084
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         30.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             6695
_reflns_number_gt                6081
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+0.8232P] 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         6695
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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
C1 C 0.8806(2) 0.91349(19) 0.6073(2) 0.0240(4) Uani 1 1 d . . . . .
H1 H 0.908630 0.842118 0.551771 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9738(2) 1.0399(2) 0.6930(2) 0.0280(5) Uani 1 1 d . . . . .
H2 H 1.072897 1.068332 0.706164 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8928(2) 1.11392(19) 0.7537(2) 0.0242(4) Uani 1 1 d . . . . .
H3 H 0.925674 1.203889 0.817772 0.029 Uiso 1 1 calc R U . . .
C4 C 0.75014(19) 1.03116(18) 0.70295(19) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.62929(19) 1.07421(17) 0.72452(18) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.4867(2) 0.99860(18) 0.64934(18) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.3526(2) 1.0290(2) 0.6466(2) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.340350 1.111184 0.699694 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2456(2) 0.91733(19) 0.5532(2) 0.0232(4) Uani 1 1 d . . . . .
H8 H 0.145550 0.907905 0.528799 0.028 Uiso 1 1 calc R U . . .
C9 C 0.31237(19) 0.81904(19) 0.50006(19) 0.0204(4) Uani 1 1 d . . . . .
C10 C 0.65724(19) 1.20810(18) 0.83439(19) 0.0193(4) Uani 1 1 d . . . . .
C11 C 0.5957(2) 1.29865(19) 0.8189(2) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.532730 1.274975 0.735822 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6257(2) 1.42316(19) 0.9239(2) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.583918 1.484559 0.912497 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7170(2) 1.45800(18) 1.0460(2) 0.0238(4) Uani 1 1 d . . . . .
C14 C 0.7770(2) 1.36793(19) 1.0635(2) 0.0246(4) Uani 1 1 d . . . . .
H14 H 0.837731 1.390964 1.147176 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7473(2) 1.24476(19) 0.9582(2) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.788967 1.183518 0.970108 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7482(2) 1.5881(2) 1.1554(2) 0.0300(5) Uani 1 1 d . . . . .
C17 C 0.26869(19) 0.68218(19) 0.4075(2) 0.0217(4) Uani 1 1 d . . . . .
C18 C 0.1407(2) 0.5860(2) 0.3115(2) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.047567 0.597115 0.294071 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1773(2) 0.4730(2) 0.2480(2) 0.0263(4) Uani 1 1 d . . . . .
H19 H 0.113941 0.391730 0.177817 0.032 Uiso 1 1 calc R U . . .
C20 C 0.32769(19) 0.50058(18) 0.30708(19) 0.0201(4) Uani 1 1 d . . . . .
C21 C 0.42181(19) 0.42386(18) 0.27730(18) 0.0190(4) Uani 1 1 d . . . . .
C22 C 0.57032(19) 0.46679(18) 0.34182(19) 0.0198(4) Uani 1 1 d . . . . .
C23 C 0.6631(2) 0.38542(19) 0.3259(2) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.636982 0.294898 0.264685 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7958(2) 0.4607(2) 0.4141(2) 0.0264(4) Uani 1 1 d . . . . .
H24 H 0.879741 0.433497 0.426089 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7835(2) 0.58784(19) 0.48428(19) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.860391 0.660118 0.553481 0.027 Uiso 1 1 calc R U . . .
C26 C 0.35733(19) 0.28579(18) 0.16963(19) 0.0202(4) Uani 1 1 d . . . . .
C27 C 0.4024(2) 0.2362(2) 0.0612(2) 0.0265(4) Uani 1 1 d . . . . .
H27 H 0.478019 0.290238 0.057053 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3384(2) 0.1095(2) -0.0403(2) 0.0289(5) Uani 1 1 d . . . . .
H28 H 0.369143 0.076871 -0.114316 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2287(2) 0.03004(19) -0.0336(2) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.1858(2) 0.07738(19) 0.0762(2) 0.0236(4) Uani 1 1 d . . . . .
H30 H 0.113273 0.022067 0.082128 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2488(2) 0.20474(18) 0.1765(2) 0.0219(4) Uani 1 1 d . . . . .
H31 H 0.218145 0.237305 0.250499 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1568(2) -0.1004(2) -0.1418(2) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.74791(16) 0.90570(15) 0.61327(16) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.45613(16) 0.87043(15) 0.55721(16) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.37776(16) 0.62789(15) 0.40405(16) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.65135(16) 0.59402(15) 0.44174(15) 0.0190(3) Uani 1 1 d . . . . .
N5 N 0.7728(2) 1.6901(2) 1.2405(2) 0.0459(6) Uani 1 1 d . . . . .
N6 N 0.0965(2) -0.20331(19) -0.2263(2) 0.0380(5) Uani 1 1 d . . . . .
Pd1 Pd 0.57124(2) 0.74914(2) 0.50784(2) 0.01651(5) 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
C1 N1 1.336(2) . ?
C1 C2 1.405(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(3) . ?
C3 H3 0.9500 . ?
C4 N1 1.399(2) . ?
C4 C5 1.414(2) . ?
C5 C6 1.403(3) . ?
C5 C10 1.486(2) . ?
C6 N2 1.367(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.373(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.351(2) . ?
C9 C17 1.434(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.398(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C16 1.449(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N5 1.133(3) . ?
C17 N3 1.350(2) . ?
C17 C18 1.415(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(3) . ?
C19 H19 0.9500 . ?
C20 N3 1.363(2) . ?
C20 C21 1.405(3) . ?
C21 C22 1.402(2) . ?
C21 C26 1.491(2) . ?
C22 N4 1.407(2) . ?
C22 C23 1.427(3) . ?
C23 C24 1.361(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(3) . ?
C24 H24 0.9500 . ?
C25 N4 1.332(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 C31 1.395(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 C32 1.442(3) . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N6 1.140(3) . ?
N1 Pd1 2.0293(15) . ?
N2 Pd1 1.9565(15) . ?
N3 Pd1 1.9637(15) . ?
N4 Pd1 2.0362(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.89(17) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 106.16(17) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.45(17) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 126.23(17) . . ?
N1 C4 C3 108.12(16) . . ?
C5 C4 C3 124.91(17) . . ?
C6 C5 C4 124.12(16) . . ?
C6 C5 C10 118.80(16) . . ?
C4 C5 C10 117.07(16) . . ?
N2 C6 C5 120.54(16) . . ?
N2 C6 C7 107.31(16) . . ?
C5 C6 C7 132.14(17) . . ?
C8 C7 C6 107.29(17) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.07(16) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 109.12(17) . . ?
N2 C9 C17 113.45(16) . . ?
C8 C9 C17 137.38(17) . . ?
C11 C10 C15 118.56(17) . . ?
C11 C10 C5 122.34(18) . . ?
C15 C10 C5 119.10(17) . . ?
C12 C11 C10 120.47(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.98(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.21(18) . . ?
C14 C13 C16 119.9(2) . . ?
C12 C13 C16 119.84(19) . . ?
C15 C14 C13 119.32(19) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 121.45(18) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
N5 C16 C13 179.6(3) . . ?
N3 C17 C18 108.87(17) . . ?
N3 C17 C9 113.74(16) . . ?
C18 C17 C9 137.30(18) . . ?
C19 C18 C17 106.77(17) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
C18 C19 C20 107.41(17) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
N3 C20 C21 120.77(16) . . ?
N3 C20 C19 107.54(16) . . ?
C21 C20 C19 131.60(17) . . ?
C22 C21 C20 125.09(17) . . ?
C22 C21 C26 117.94(16) . . ?
C20 C21 C26 116.97(16) . . ?
C21 C22 N4 126.36(16) . . ?
C21 C22 C23 125.33(17) . . ?
N4 C22 C23 108.05(16) . . ?
C24 C23 C22 107.73(17) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
C23 C24 C25 106.17(17) . . ?
C23 C24 H24 126.9 . . ?
C25 C24 H24 126.9 . . ?
N4 C25 C24 111.94(17) . . ?
N4 C25 H25 124.0 . . ?
C24 C25 H25 124.0 . . ?
C27 C26 C31 119.17(17) . . ?
C27 C26 C21 121.20(18) . . ?
C31 C26 C21 119.62(18) . . ?
C28 C27 C26 120.81(19) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.07(18) . . ?
C28 C29 C32 120.0(2) . . ?
C30 C29 C32 119.95(19) . . ?
C31 C30 C29 119.96(19) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.34(19) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
N6 C32 C29 178.1(3) . . ?
C1 N1 C4 106.35(16) . . ?
C1 N1 Pd1 128.39(13) . . ?
C4 N1 Pd1 125.15(12) . . ?
C9 N2 C6 109.17(15) . . ?
C9 N2 Pd1 116.47(13) . . ?
C6 N2 Pd1 133.98(13) . . ?
C17 N3 C20 109.38(15) . . ?
C17 N3 Pd1 115.96(13) . . ?
C20 N3 Pd1 133.23(13) . . ?
C25 N4 C22 106.09(15) . . ?
C25 N4 Pd1 129.12(13) . . ?
C22 N4 Pd1 124.72(12) . . ?
N2 Pd1 N3 79.96(7) . . ?
N2 Pd1 N1 87.63(6) . . ?
N3 Pd1 N1 166.49(6) . . ?
N2 Pd1 N4 168.00(6) . . ?
N3 Pd1 N4 88.42(6) . . ?
N1 Pd1 N4 104.22(6) . . ?

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
N1 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 N1 1.4(2) . . . . ?
C2 C3 C4 C5 -169.2(2) . . . . ?
N1 C4 C5 C6 -6.0(3) . . . . ?
C3 C4 C5 C6 162.9(2) . . . . ?
N1 C4 C5 C10 173.80(19) . . . . ?
C3 C4 C5 C10 -17.3(3) . . . . ?
C4 C5 C6 N2 7.3(3) . . . . ?
C10 C5 C6 N2 -172.54(18) . . . . ?
C4 C5 C6 C7 -172.1(2) . . . . ?
C10 C5 C6 C7 8.0(3) . . . . ?
N2 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C8 179.9(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 N2 -1.6(2) . . . . ?
C7 C8 C9 C17 175.7(2) . . . . ?
C6 C5 C10 C11 -51.9(3) . . . . ?
C4 C5 C10 C11 128.3(2) . . . . ?
C6 C5 C10 C15 127.5(2) . . . . ?
C4 C5 C10 C15 -52.3(3) . . . . ?
C15 C10 C11 C12 1.2(3) . . . . ?
C5 C10 C11 C12 -179.41(19) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C11 C12 C13 C16 179.94(19) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C16 C13 C14 C15 -179.4(2) . . . . ?
C13 C14 C15 C10 -0.6(3) . . . . ?
C11 C10 C15 C14 -0.7(3) . . . . ?
C5 C10 C15 C14 179.90(19) . . . . ?
N2 C9 C17 N3 6.1(3) . . . . ?
C8 C9 C17 N3 -171.1(2) . . . . ?
N2 C9 C17 C18 -170.0(2) . . . . ?
C8 C9 C17 C18 12.8(5) . . . . ?
N3 C17 C18 C19 -1.5(3) . . . . ?
C9 C17 C18 C19 174.7(3) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C18 C19 C20 N3 0.3(3) . . . . ?
C18 C19 C20 C21 -176.4(2) . . . . ?
N3 C20 C21 C22 0.9(3) . . . . ?
C19 C20 C21 C22 177.1(2) . . . . ?
N3 C20 C21 C26 -179.93(18) . . . . ?
C19 C20 C21 C26 -3.6(3) . . . . ?
C20 C21 C22 N4 -3.5(3) . . . . ?
C26 C21 C22 N4 177.32(19) . . . . ?
C20 C21 C22 C23 170.0(2) . . . . ?
C26 C21 C22 C23 -9.2(3) . . . . ?
C21 C22 C23 C24 -174.0(2) . . . . ?
N4 C22 C23 C24 0.5(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 N4 -1.2(3) . . . . ?
C22 C21 C26 C27 -58.3(3) . . . . ?
C20 C21 C26 C27 122.4(2) . . . . ?
C22 C21 C26 C31 122.4(2) . . . . ?
C20 C21 C26 C31 -56.9(3) . . . . ?
C31 C26 C27 C28 1.7(3) . . . . ?
C21 C26 C27 C28 -177.6(2) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C27 C28 C29 C32 177.1(2) . . . . ?
C28 C29 C30 C31 2.3(3) . . . . ?
C32 C29 C30 C31 -176.16(19) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C27 C26 C31 C30 -0.7(3) . . . . ?
C21 C26 C31 C30 178.58(18) . . . . ?
C2 C1 N1 C4 1.6(2) . . . . ?
C2 C1 N1 Pd1 178.07(15) . . . . ?
C5 C4 N1 C1 168.6(2) . . . . ?
C3 C4 N1 C1 -1.8(2) . . . . ?
C5 C4 N1 Pd1 -8.0(3) . . . . ?
C3 C4 N1 Pd1 -178.45(14) . . . . ?
C8 C9 N2 C6 1.9(2) . . . . ?
C17 C9 N2 C6 -176.13(18) . . . . ?
C8 C9 N2 Pd1 175.80(14) . . . . ?
C17 C9 N2 Pd1 -2.2(2) . . . . ?
C5 C6 N2 C9 179.05(18) . . . . ?
C7 C6 N2 C9 -1.4(2) . . . . ?
C5 C6 N2 Pd1 6.6(3) . . . . ?
C7 C6 N2 Pd1 -173.85(15) . . . . ?
C18 C17 N3 C20 1.7(2) . . . . ?
C9 C17 N3 C20 -175.52(18) . . . . ?
C18 C17 N3 Pd1 169.88(14) . . . . ?
C9 C17 N3 Pd1 -7.4(2) . . . . ?
C21 C20 N3 C17 175.86(19) . . . . ?
C19 C20 N3 C17 -1.2(2) . . . . ?
C21 C20 N3 Pd1 10.5(3) . . . . ?
C19 C20 N3 Pd1 -166.56(15) . . . . ?
C24 C25 N4 C22 1.5(2) . . . . ?
C24 C25 N4 Pd1 178.66(15) . . . . ?
C21 C22 N4 C25 173.2(2) . . . . ?
C23 C22 N4 C25 -1.2(2) . . . . ?
C21 C22 N4 Pd1 -4.2(3) . . . . ?
C23 C22 N4 Pd1 -178.54(14) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.076



