# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ydn597_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2246529'
loop_
_audit_author_name
_audit_author_address
'yanfang zhou'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C112 H128 N32 Pd4), 5(F6 Si), 2(N O3) [+ solvent]'
_chemical_formula_sum            'C224 H256 F30 N66 O6 Pd8 Si5'
_chemical_formula_weight         5530.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.7341(8)
_cell_length_b                   58.059(2)
_cell_length_c                   18.5454(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.463(4)
_cell_angle_gamma                90
_cell_volume                     19340.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19204
_cell_measurement_theta_min      2.2610
_cell_measurement_theta_max      56.3470

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_F_000             5636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    2.402
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.310
_oxdiff_exptl_absorpt_empirical_full_max 3.555
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129923
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         56.910
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             39474
_reflns_number_gt                26022
_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       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
PLATON/SQUEEZE routine was used to remove the contribution of the electron 
density associated with the remaining anions and highly disordered solvents. 
This gave a total potential solvent accessible void of 9169 A3 per unit cell
and a total of approximately 3885 electron count. In principle, co-existence
of three types of anions are possible in the systems: NO3- introduced by the
Pd salt, BF4- introduced by the pyridinium ligand, as well as SiF62-, which
is a consequence of decomposition of BF4- in water in the glass vial. After
accounting for the unresolved anions (let??s suppose they are six nitrates), 
the remaining masked electrons may correspond to 78 THF or 311 H2O molecules
per Pd4L2 cage, or more likely a mixture of these two solvents. Moreover, 
the crystals were found to be highly unstable and lost crystallinity quickly
after they were token out from the mother liquor, TGA won??t help to assess 
the nature of the SQUEEZED solvents in this case. In short, the identity of 
the masked anions and solvents could not be conclusively determined, these 
molecules were not included in the molecular formula. Consequently, the 
molecular weight and density given are underestimated.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         39474
_refine_ls_number_parameters     1528
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.1543
_refine_ls_wR_factor_ref         0.4092
_refine_ls_wR_factor_gt          0.3959
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_restrained_S_all      1.485
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.52515(4) 0.50810(2) 0.25438(4) 0.0729(2) Uani 1 1 d . . . . .
Pd2 Pd 1.17654(4) 0.43751(2) 0.34016(4) 0.0760(3) Uani 1 1 d . . . . .
Pd3 Pd 0.34443(4) 0.31712(2) 0.50694(4) 0.0788(3) Uani 1 1 d . . . . .
Pd4 Pd 0.97873(6) 0.24622(2) 0.55006(8) 0.1149(4) Uani 1 1 d . . . . .
N1_1 N 0.6318(5) 0.50020(17) 0.3220(5) 0.077(2) Uani 1 1 d . . . . .
C2_1 C 0.6880(7) 0.5003(2) 0.2971(6) 0.085(3) Uani 1 1 d . . . . .
H2_1 H 0.676754 0.504211 0.243638 0.102 Uiso 1 1 calc R U . . .
C3_1 C 0.7589(6) 0.4951(2) 0.3458(5) 0.077(3) Uani 1 1 d . . . . .
H3_1 H 0.796585 0.495837 0.326576 0.092 Uiso 1 1 calc R U . . .
C4_1 C 0.7773(5) 0.4886(2) 0.4244(6) 0.075(3) Uani 1 1 d . . . . .
C5_1 C 0.7212(5) 0.4878(2) 0.4500(5) 0.079(3) Uani 1 1 d . . . . .
H5_1 H 0.732317 0.483317 0.502973 0.095 Uiso 1 1 calc R U . . .
C6_1 C 0.6485(5) 0.4936(2) 0.3997(5) 0.076(3) Uani 1 1 d . . . . .
H6_1 H 0.610290 0.492956 0.418256 0.091 Uiso 1 1 calc R U . . .
N7_1 N 0.8705(5) 0.48027(17) 0.5560(4) 0.075(2) Uani 1 1 d . . . . .
C8_1 C 0.8521(5) 0.48228(19) 0.4758(5) 0.069(3) Uani 1 1 d . . . . .
N9_1 N 0.9026(4) 0.47900(18) 0.4445(5) 0.079(2) Uani 1 1 d . . . . .
C10_1 C 0.9728(5) 0.4732(2) 0.4960(5) 0.082(3) Uani 1 1 d . . . . .
N11_1 N 0.9939(4) 0.47134(16) 0.5757(4) 0.072(2) Uani 1 1 d . . . . .
C12_1 C 0.9416(6) 0.4761(2) 0.6026(5) 0.082(3) Uani 1 1 d . . . . .
N13_1 N 1.0050(6) 0.4727(2) 0.8491(4) 0.096(3) Uani 1 1 d . . . . .
C14_1 C 0.9309(7) 0.4706(2) 0.7971(5) 0.087(3) Uani 1 1 d . . . . .
H14_1 H 0.893632 0.468697 0.816593 0.104 Uiso 1 1 calc R U . . .
C15_1 C 0.9117(7) 0.4712(2) 0.7163(6) 0.091(4) Uani 1 1 d . . . . .
H15_1 H 0.860844 0.469768 0.680445 0.109 Uiso 1 1 calc R U . . .
C16_1 C 0.9642(5) 0.4740(2) 0.6874(5) 0.076(3) Uani 1 1 d . . . . .
C17_1 C 1.0381(6) 0.4761(3) 0.7395(6) 0.100(4) Uani 1 1 d . . . . .
H17_1 H 1.074848 0.478329 0.719527 0.120 Uiso 1 1 calc R U . . .
C18_1 C 1.0588(8) 0.4749(3) 0.8195(5) 0.108(5) Uani 1 1 d . . . . .
H18_1 H 1.109937 0.475734 0.854790 0.130 Uiso 1 1 calc R U . . .
C19_1 C 1.0305(9) 0.4711(3) 0.9367(6) 0.117(6) Uani 1 1 d . . . . .
H19A_1 H 1.075421 0.480782 0.963166 0.140 Uiso 1 1 calc R U . . .
H19B_1 H 0.991083 0.476998 0.951699 0.140 Uiso 1 1 calc R U . . .
C20_1 C 1.0477(10) 0.4473(3) 0.9628(8) 0.111(4) Uani 1 1 d . U . . .
C21_1 C 1.1198(12) 0.4372(4) 0.9722(8) 0.134(5) Uani 1 1 d . U . . .
H21_1 H 1.154825 0.445815 0.960220 0.161 Uiso 1 1 calc R U . . .
C22_1 C 1.1334(10) 0.4155(4) 0.9985(9) 0.136(6) Uani 1 1 d . U . . .
H22_1 H 1.179976 0.408823 1.006705 0.163 Uiso 1 1 calc R U . . .
C23_1 C 1.0804(9) 0.4018(3) 1.0149(7) 0.112(5) Uani 1 1 d . . . . .
H23_1 H 1.091291 0.386380 1.032694 0.134 Uiso 1 1 calc R U . . .
C24_1 C 1.0155(9) 0.4116(3) 1.0043(7) 0.110(5) Uani 1 1 d . . . . .
C25_1 C 0.9970(10) 0.4344(3) 0.9784(7) 0.115(5) Uani 1 1 d . . . . .
H25_1 H 0.950479 0.440808 0.971906 0.138 Uiso 1 1 calc R U . . .
C26_1 C 0.9575(7) 0.3974(3) 1.0221(6) 0.106(4) Uani 1 1 d . . . . .
H26A_1 H 0.982889 0.388813 1.072207 0.127 Uiso 1 1 calc R U . . .
H26B_1 H 0.920953 0.407990 1.028421 0.127 Uiso 1 1 calc R U . . .
N27_1 N 0.9198(6) 0.3817(2) 0.9588(5) 0.091(3) Uani 1 1 d . . . . .
C28_1 C 0.9513(9) 0.3622(3) 0.9473(7) 0.123(6) Uani 1 1 d . . . . .
H28_1 H 0.999992 0.358421 0.984866 0.147 Uiso 1 1 calc R U . . .
C29_1 C 0.9161(6) 0.3473(3) 0.8826(7) 0.103(4) Uani 1 1 d . . . . .
H29_1 H 0.941468 0.334619 0.872586 0.124 Uiso 1 1 calc R U . . .
C30_1 C 0.8397(6) 0.3524(3) 0.8328(6) 0.094(4) Uani 1 1 d . . . . .
C31_1 C 0.8086(8) 0.3720(3) 0.8468(8) 0.110(4) Uani 1 1 d . . . . .
H31_1 H 0.758417 0.375657 0.813410 0.132 Uiso 1 1 calc R U . . .
C32_1 C 0.8494(9) 0.3867(3) 0.9094(8) 0.113(5) Uani 1 1 d . . . . .
H32_1 H 0.827016 0.400465 0.917124 0.136 Uiso 1 1 calc R U . . .
N33_1 N 0.7232(5) 0.3365(2) 0.7387(5) 0.096(3) Uani 1 1 d . . . . .
C34_1 C 0.7995(6) 0.3364(3) 0.7705(5) 0.091(4) Uani 1 1 d . . . . .
N35_1 N 0.8397(6) 0.3221(2) 0.7469(6) 0.108(4) Uani 1 1 d . . . . .
C36_1 C 0.8011(7) 0.3072(3) 0.6900(7) 0.107(5) Uani 1 1 d . . . . .
N37_1 N 0.7254(6) 0.3050(2) 0.6557(6) 0.107(3) Uani 1 1 d . . . . .
C38_1 C 0.6877(8) 0.3199(3) 0.6815(7) 0.098(4) Uani 1 1 d . . . . .
N39_1 N 0.4533(6) 0.3163(2) 0.5784(5) 0.094(3) Uani 1 1 d . . . . .
C40_1 C 0.4888(6) 0.3344(3) 0.6237(5) 0.096(4) Uani 1 1 d . . . . .
H40_1 H 0.459902 0.346532 0.630768 0.115 Uiso 1 1 calc R U . . .
C41_1 C 0.5667(6) 0.3361(2) 0.6610(5) 0.089(4) Uani 1 1 d . . . . .
H41_1 H 0.590145 0.348816 0.693983 0.107 Uiso 1 1 calc R U . . .
C42_1 C 0.6074(7) 0.3190(3) 0.6486(6) 0.091(4) Uani 1 1 d . . . . .
C43_1 C 0.5725(7) 0.2994(3) 0.6045(8) 0.100(4) Uani 1 1 d . . . . .
H43_1 H 0.601066 0.286890 0.599180 0.120 Uiso 1 1 calc R U . . .
C44_1 C 0.4970(8) 0.2988(3) 0.5696(7) 0.102(4) Uani 1 1 d . . . . .
H44_1 H 0.473214 0.285817 0.537842 0.123 Uiso 1 1 calc R U . . .
N45_1 N 0.9211(5) 0.2642(2) 0.6002(6) 0.101(3) Uani 1 1 d . . . . .
C46_1 C 0.8462(6) 0.2617(3) 0.5702(7) 0.096(4) Uani 1 1 d . . . . .
H46_1 H 0.822053 0.250813 0.529287 0.115 Uiso 1 1 calc R U . . .
C47_1 C 0.8051(8) 0.2750(3) 0.5989(8) 0.103(4) Uani 1 1 d . . . . .
H47_1 H 0.752544 0.273351 0.577791 0.124 Uiso 1 1 calc R U . . .
C48_1 C 0.8422(9) 0.2913(3) 0.6607(9) 0.110(5) Uani 1 1 d . . . . .
C49_1 C 0.9190(7) 0.2936(3) 0.6872(8) 0.104(4) Uani 1 1 d . . . . .
H49_1 H 0.944866 0.304790 0.726408 0.125 Uiso 1 1 calc R U . . .
C50_1 C 0.9570(7) 0.2801(3) 0.6572(7) 0.110(5) Uani 1 1 d . . . . .
H50_1 H 1.009490 0.281708 0.676143 0.132 Uiso 1 1 calc R U . . .
N51_1 N 1.1233(4) 0.45524(19) 0.3962(4) 0.086(3) Uani 1 1 d . . . . .
C52_1 C 1.0557(7) 0.4639(2) 0.3526(5) 0.087(3) Uani 1 1 d . . . . .
H52_1 H 1.041019 0.465514 0.297173 0.105 Uiso 1 1 calc R U . . .
C53_1 C 1.0057(6) 0.4709(2) 0.3840(6) 0.081(3) Uani 1 1 d . . . . .
H53_1 H 0.959775 0.478082 0.352129 0.097 Uiso 1 1 calc R U . . .
C54_1 C 1.0264(5) 0.4666(2) 0.4650(5) 0.074(3) Uani 1 1 d . . . . .
C55_1 C 1.0944(5) 0.4576(2) 0.5091(5) 0.085(3) Uani 1 1 d . . . . .
H55_1 H 1.109401 0.455782 0.564472 0.102 Uiso 1 1 calc R U . . .
C56_1 C 1.1422(5) 0.4510(2) 0.4764(5) 0.078(3) Uani 1 1 d . . . . .
H56_1 H 1.187751 0.443528 0.507969 0.094 Uiso 1 1 calc R U . . .
N1_2 N 0.5012(4) 0.47449(18) 0.2386(4) 0.078(3) Uani 1 1 d . . . . .
C2_2 C 0.4917(6) 0.4612(2) 0.2976(6) 0.078(3) Uani 1 1 d . . . . .
H2_2 H 0.493048 0.468622 0.343742 0.093 Uiso 1 1 calc R U . . .
C3_2 C 0.4811(5) 0.4386(2) 0.2904(5) 0.065(2) Uani 1 1 d . . . . .
H3_2 H 0.472225 0.430656 0.330505 0.078 Uiso 1 1 calc R U . . .
C4_2 C 0.4823(7) 0.4257(2) 0.2264(5) 0.081(3) Uani 1 1 d . . . . .
C5_2 C 0.4950(7) 0.4383(2) 0.1696(6) 0.088(4) Uani 1 1 d . . . . .
H5_2 H 0.495493 0.430501 0.124777 0.105 Uiso 1 1 calc R U . . .
C6_2 C 0.5069(7) 0.4618(2) 0.1765(5) 0.081(3) Uani 1 1 d . . . . .
H6_2 H 0.519239 0.469561 0.138486 0.098 Uiso 1 1 calc R U . . .
N7_2 N 0.4639(5) 0.39088(19) 0.1521(4) 0.077(2) Uani 1 1 d . . . . .
C8_2 C 0.4652(5) 0.4019(2) 0.2171(5) 0.063(3) Uani 1 1 d . . . . .
N9_2 N 0.4513(5) 0.39165(19) 0.2753(5) 0.077(2) Uani 1 1 d . . . . .
C10_2 C 0.4376(7) 0.3686(3) 0.2678(6) 0.090(4) Uani 1 1 d . . . . .
N11_2 N 0.4378(7) 0.35664(19) 0.2050(6) 0.095(3) Uani 1 1 d . . . . .
C12_2 C 0.4492(7) 0.3680(2) 0.1471(7) 0.082(3) Uani 1 1 d . . . . .
N13_2 N 0.4006(7) 0.3343(3) -0.0680(7) 0.118(3) Uani 1 1 d . U . . .
C14_2 C 0.4097(11) 0.3568(3) -0.0636(9) 0.126(6) Uani 1 1 d . . . . .
H14_2 H 0.403054 0.365198 -0.110107 0.151 Uiso 1 1 calc R U . . .
C15_2 C 0.4288(9) 0.3686(3) 0.0069(7) 0.103(4) Uani 1 1 d . . . . .
H15_2 H 0.435462 0.384799 0.008691 0.123 Uiso 1 1 calc R U . . .
C16_2 C 0.4386(7) 0.3562(2) 0.0772(6) 0.084(3) Uani 1 1 d . . . . .
C17_2 C 0.4338(11) 0.3325(4) 0.0733(10) 0.134(4) Uani 1 1 d . U . . .
H17_2 H 0.447267 0.323514 0.119981 0.161 Uiso 1 1 calc R U . . .
C18_2 C 0.4084(11) 0.3221(4) -0.0013(10) 0.136(4) Uani 1 1 d . U . . .
H18_2 H 0.396395 0.306129 -0.006151 0.163 Uiso 1 1 calc R U . . .
C19_2 C 0.3853(7) 0.3205(3) -0.1381(8) 0.115(3) Uani 1 1 d . U . . .
H19A_2 H 0.350344 0.308139 -0.139077 0.138 Uiso 1 1 calc R U . . .
H19B_2 H 0.358816 0.330391 -0.184814 0.138 Uiso 1 1 calc R U . . .
C20_2 C 0.5080(5) 0.3227(3) -0.1416(4) 0.094(3) Uani 1 1 d . U . . .
H20_2 H 0.511383 0.338677 -0.129969 0.113 Uiso 1 1 calc R U . . .
C21_2 C 0.4439(6) 0.3102(3) -0.1480(5) 0.096(3) Uani 1 1 d . U . . .
C22_2 C 0.4430(9) 0.2873(3) -0.1614(7) 0.107(4) Uani 1 1 d . . . . .
H22_2 H 0.401535 0.278383 -0.164164 0.129 Uiso 1 1 calc R U . . .
C23_2 C 0.5002(10) 0.2766(3) -0.1710(7) 0.121(6) Uani 1 1 d . . . . .
H23_2 H 0.497705 0.260549 -0.181031 0.145 Uiso 1 1 calc R U . . .
C24_2 C 0.5626(7) 0.2891(3) -0.1663(8) 0.127(6) Uani 1 1 d . . . . .
H24_2 H 0.602806 0.281844 -0.172883 0.152 Uiso 1 1 calc R U . . .
C25_2 C 0.5633(6) 0.3122(3) -0.1517(5) 0.103(3) Uani 1 1 d . U . . .
C26_2 C 0.6310(8) 0.3261(4) -0.1355(7) 0.130(6) Uani 1 1 d . . . . .
H26A_2 H 0.658734 0.318487 -0.162760 0.156 Uiso 1 1 calc R U . . .
H26B_2 H 0.614580 0.341261 -0.161146 0.156 Uiso 1 1 calc R U . . .
N27_2 N 0.6823(5) 0.3303(3) -0.0562(6) 0.121(5) Uani 1 1 d . . . . .
C28_2 C 0.6971(7) 0.3135(3) -0.0017(9) 0.118(4) Uani 1 1 d . U . . .
H28_2 H 0.670843 0.299312 -0.016014 0.141 Uiso 1 1 calc R U . . .
C29_2 C 0.7493(5) 0.3165(3) 0.0740(7) 0.096(3) Uani 1 1 d . U . . .
H29_2 H 0.761099 0.304007 0.110092 0.115 Uiso 1 1 calc R U . . .
C30_2 C 0.7854(5) 0.3372(3) 0.0996(6) 0.091(3) Uani 1 1 d . U . . .
C31_2 C 0.7668(6) 0.3556(3) 0.0460(7) 0.115(5) Uani 1 1 d . . . . .
H31_2 H 0.788036 0.370397 0.062053 0.138 Uiso 1 1 calc R U . . .
C32_2 C 0.7169(8) 0.3515(3) -0.0305(8) 0.123(6) Uani 1 1 d . . . . .
H32_2 H 0.705458 0.363725 -0.067709 0.147 Uiso 1 1 calc R U . . .
N33_2 N 0.8826(6) 0.3599(3) 0.1936(5) 0.115(4) Uani 1 1 d . . . . .
C34_2 C 0.8419(8) 0.3393(4) 0.1755(7) 0.131(6) Uani 1 1 d . . . . .
N35_2 N 0.8560(6) 0.3225(3) 0.2295(5) 0.119(4) Uani 1 1 d . . . . .
C36_2 C 0.9114(6) 0.3253(3) 0.3032(5) 0.103(5) Uani 1 1 d . . . . .
N37_2 N 0.9518(5) 0.3440(2) 0.3231(6) 0.096(3) Uani 1 1 d . . . . .
C38_2 C 0.9347(7) 0.3611(3) 0.2673(6) 0.104(4) Uani 1 1 d . . . . .
N39_2 N 1.0950(4) 0.4145(2) 0.3169(5) 0.087(3) Uani 1 1 d . . . . .
C40_2 C 1.0309(6) 0.4136(2) 0.2474(7) 0.091(3) Uani 1 1 d . . . . .
H40_2 H 1.023939 0.425094 0.208412 0.109 Uiso 1 1 calc R U . . .
C41_2 C 0.9782(6) 0.3976(3) 0.2320(5) 0.097(4) Uani 1 1 d . . . . .
H41_2 H 0.934333 0.398158 0.184132 0.117 Uiso 1 1 calc R U . . .
C42_2 C 0.9883(6) 0.3797(3) 0.2880(7) 0.099(4) Uani 1 1 d . . . . .
C43_2 C 1.0519(6) 0.3800(3) 0.3604(7) 0.100(4) Uani 1 1 d . . . . .
H43_2 H 1.058816 0.368815 0.400224 0.120 Uiso 1 1 calc R U . . .
C44_2 C 1.1047(6) 0.3974(3) 0.3713(8) 0.102(4) Uani 1 1 d . . . . .
H44_2 H 1.149082 0.397371 0.418692 0.122 Uiso 1 1 calc R U . . .
N45_2 N 0.9509(5) 0.2707(2) 0.4673(6) 0.099(3) Uani 1 1 d . . . . .
C46_2 C 0.9965(5) 0.2901(2) 0.4894(6) 0.091(4) Uani 1 1 d . . . . .
H46_2 H 1.037167 0.290773 0.539936 0.109 Uiso 1 1 calc R U . . .
C47_2 C 0.9813(7) 0.3091(3) 0.4342(6) 0.111(5) Uani 1 1 d . . . . .
H47_2 H 1.010870 0.322707 0.447878 0.133 Uiso 1 1 calc R U . . .
C48_2 C 0.9222(5) 0.3068(3) 0.3612(5) 0.092(4) Uani 1 1 d . . . . .
C49_2 C 0.8771(10) 0.2877(3) 0.3420(8) 0.127(6) Uani 1 1 d . . . . .
H49_2 H 0.835522 0.287076 0.292090 0.153 Uiso 1 1 calc R U . . .
C50_2 C 0.8909(8) 0.2695(3) 0.3937(7) 0.109(5) Uani 1 1 d . . . . .
H50_2 H 0.859838 0.256206 0.379259 0.131 Uiso 1 1 calc R U . . .
N51_2 N 0.3784(5) 0.3332(2) 0.4291(5) 0.079(3) Uani 1 1 d . . . . .
C52_2 C 0.3849(8) 0.3218(2) 0.3683(7) 0.092(3) Uani 1 1 d . . . . .
H52_2 H 0.375402 0.305707 0.362121 0.110 Uiso 1 1 calc R U . . .
C53_2 C 0.4055(7) 0.3335(3) 0.3148(6) 0.086(3) Uani 1 1 d . . . . .
H53_2 H 0.409910 0.325267 0.272744 0.103 Uiso 1 1 calc R U . . .
C54_2 C 0.4193(6) 0.3565(2) 0.3220(6) 0.074(3) Uani 1 1 d . . . . .
C55_2 C 0.4135(5) 0.3684(2) 0.3856(5) 0.078(3) Uani 1 1 d . . . . .
H55_2 H 0.424531 0.384370 0.393321 0.094 Uiso 1 1 calc R U . . .
C56_2 C 0.3917(6) 0.3564(2) 0.4361(5) 0.071(3) Uani 1 1 d . . . . .
H56_2 H 0.385655 0.364454 0.477552 0.086 Uiso 1 1 calc R U . . .
C1_3 C 0.5897(11) 0.5513(3) 0.2336(12) 0.129(6) Uani 1 1 d . . . . .
H1A_3 H 0.622049 0.538900 0.230316 0.194 Uiso 1 1 calc R U . . .
H1B_3 H 0.620366 0.563765 0.266774 0.194 Uiso 1 1 calc R U . . .
H1C_3 H 0.559542 0.557191 0.180372 0.194 Uiso 1 1 calc R U . . .
N2_3 N 0.5392(5) 0.5420(2) 0.2697(6) 0.108(3) Uani 1 1 d . U . . .
C3_3 C 0.5904(10) 0.5482(4) 0.3574(10) 0.158(8) Uani 1 1 d . . . . .
H3A_3 H 0.641709 0.550081 0.363209 0.238 Uiso 1 1 calc R U . . .
H3B_3 H 0.588286 0.535791 0.392277 0.238 Uiso 1 1 calc R U . . .
H3C_3 H 0.573237 0.562603 0.371914 0.238 Uiso 1 1 calc R U . . .
C4_3 C 0.4665(6) 0.5539(3) 0.2485(10) 0.137(4) Uani 1 1 d D U . . .
H4A_3 H 0.455752 0.555263 0.295924 0.165 Uiso 1 1 calc R U . . .
H4B_3 H 0.468543 0.569567 0.228579 0.165 Uiso 1 1 calc R U . . .
C5_3 C 0.4090(7) 0.5409(3) 0.1888(10) 0.131(5) Uani 1 1 d D U . . .
H5A_3 H 0.361497 0.544933 0.191728 0.158 Uiso 1 1 calc R U . . .
H5B_3 H 0.405476 0.546386 0.136788 0.158 Uiso 1 1 calc R U . . .
N6_3 N 0.4136(4) 0.5164(2) 0.1886(5) 0.092(3) Uani 1 1 d . U . . .
C7_3 C 0.3701(7) 0.5060(3) 0.2316(11) 0.127(5) Uani 1 1 d . . . . .
H7A_3 H 0.318258 0.511163 0.206386 0.190 Uiso 1 1 calc R U . . .
H7B_3 H 0.392173 0.510959 0.287129 0.190 Uiso 1 1 calc R U . . .
H7C_3 H 0.371871 0.489150 0.229212 0.190 Uiso 1 1 calc R U . . .
C8_3 C 0.3920(10) 0.5084(4) 0.1036(9) 0.169(9) Uani 1 1 d . . . . .
H8A_3 H 0.339662 0.503627 0.080358 0.254 Uiso 1 1 calc R U . . .
H8B_3 H 0.423431 0.495372 0.103287 0.254 Uiso 1 1 calc R U . . .
H8C_3 H 0.398979 0.521097 0.072522 0.254 Uiso 1 1 calc R U . . .
C1_4 C 1.3109(6) 0.4605(3) 0.4510(5) 0.092(4) Uani 1 1 d . . . . .
H1A_4 H 1.318139 0.444507 0.469990 0.138 Uiso 1 1 calc R U . . .
H1B_4 H 1.289930 0.469509 0.481507 0.138 Uiso 1 1 calc R U . . .
H1C_4 H 1.358840 0.467049 0.457720 0.138 Uiso 1 1 calc R U . . .
N2_4 N 1.2582(4) 0.4609(2) 0.3648(4) 0.094(3) Uani 1 1 d . . . . .
C3_4 C 1.2295(6) 0.4848(2) 0.3477(7) 0.092(4) Uani 1 1 d . . . . .
H3A_4 H 1.225890 0.489444 0.295414 0.138 Uiso 1 1 calc R U . . .
H3B_4 H 1.263389 0.495213 0.388102 0.138 Uiso 1 1 calc R U . . .
H3C_4 H 1.180041 0.485529 0.348177 0.138 Uiso 1 1 calc R U . . .
C4_4 C 1.2993(7) 0.4556(3) 0.3130(7) 0.105(5) Uani 1 1 d . . . . .
H4A_4 H 1.270425 0.461174 0.258209 0.126 Uiso 1 1 calc R U . . .
H4B_4 H 1.348719 0.463180 0.334358 0.126 Uiso 1 1 calc R U . . .
C5_4 C 1.3076(6) 0.4302(3) 0.3140(6) 0.103(5) Uani 1 1 d . . . . .
H5A_4 H 1.339661 0.424922 0.368276 0.123 Uiso 1 1 calc R U . . .
H5B_4 H 1.331362 0.425576 0.278471 0.123 Uiso 1 1 calc R U . . .
N6_4 N 1.2317(4) 0.4193(2) 0.2866(5) 0.085(3) Uani 1 1 d . . . . .
C7_4 C 1.1877(9) 0.4221(3) 0.2003(9) 0.111(5) Uani 1 1 d . . . . .
H7A_4 H 1.218766 0.418222 0.172293 0.166 Uiso 1 1 calc R U . . .
H7B_4 H 1.170743 0.438070 0.188842 0.166 Uiso 1 1 calc R U . . .
H7C_4 H 1.144490 0.411788 0.182749 0.166 Uiso 1 1 calc R U . . .
C8_4 C 1.2422(6) 0.3946(3) 0.3113(10) 0.113(5) Uani 1 1 d . . . . .
H8A_4 H 1.213507 0.384822 0.265663 0.169 Uiso 1 1 calc R U . . .
H8B_4 H 1.224839 0.392122 0.353141 0.169 Uiso 1 1 calc R U . . .
H8C_4 H 1.295079 0.390601 0.331220 0.169 Uiso 1 1 calc R U . . .
C1_5 C 0.3568(12) 0.2795(4) 0.6202(11) 0.152(8) Uani 1 1 d . . . . .
H1A_5 H 0.359121 0.270386 0.576832 0.228 Uiso 1 1 calc R U . . .
H1B_5 H 0.333669 0.270391 0.648314 0.228 Uiso 1 1 calc R U . . .
H1C_5 H 0.407342 0.283906 0.657018 0.228 Uiso 1 1 calc R U . . .
N2_5 N 0.3107(5) 0.3012(2) 0.5865(5) 0.091(3) Uani 1 1 d . . . . .
C3_5 C 0.3193(7) 0.3170(3) 0.6520(6) 0.097(4) Uani 1 1 d . . . . .
H3A_5 H 0.299553 0.332211 0.630420 0.146 Uiso 1 1 calc R U . . .
H3B_5 H 0.372211 0.318414 0.687498 0.146 Uiso 1 1 calc R U . . .
H3C_5 H 0.291980 0.310942 0.681478 0.146 Uiso 1 1 calc R U . . .
C4_5 C 0.2294(7) 0.2947(3) 0.5398(6) 0.106(4) Uani 1 1 d . . . . .
H4A_5 H 0.226344 0.280096 0.510911 0.127 Uiso 1 1 calc R U . . .
H4B_5 H 0.205412 0.292217 0.576663 0.127 Uiso 1 1 calc R U . . .
C5_5 C 0.1905(6) 0.3127(4) 0.4838(9) 0.138(7) Uani 1 1 d . . . . .
H5A_5 H 0.187787 0.326693 0.513179 0.165 Uiso 1 1 calc R U . . .
H5B_5 H 0.138929 0.307655 0.450814 0.165 Uiso 1 1 calc R U . . .
N6_5 N 0.2302(4) 0.31868(19) 0.4295(5) 0.087(3) Uani 1 1 d . . . . .
C7_5 C 0.2163(7) 0.3012(3) 0.3669(6) 0.116(5) Uani 1 1 d . . . . .
H7A_5 H 0.171672 0.305472 0.319887 0.173 Uiso 1 1 calc R U . . .
H7B_5 H 0.208983 0.286144 0.386120 0.173 Uiso 1 1 calc R U . . .
H7C_5 H 0.259171 0.300573 0.353072 0.173 Uiso 1 1 calc R U . . .
C8_5 C 0.2081(7) 0.3408(3) 0.3927(8) 0.117(5) Uani 1 1 d . . . . .
H8A_5 H 0.231940 0.343562 0.356520 0.175 Uiso 1 1 calc R U . . .
H8B_5 H 0.223237 0.352806 0.433542 0.175 Uiso 1 1 calc R U . . .
H8C_5 H 0.153848 0.341162 0.362960 0.175 Uiso 1 1 calc R U . . .
C1_6 C 0.9382(8) 0.2060(4) 0.6143(9) 0.164(9) Uani 1 1 d . . . . .
H1A_6 H 0.893026 0.212686 0.615372 0.246 Uiso 1 1 calc R U . . .
H1B_6 H 0.953897 0.192706 0.649795 0.246 Uiso 1 1 calc R U . . .
H1C_6 H 0.928083 0.201154 0.560178 0.246 Uiso 1 1 calc R U . . .
N2_6 N 0.9945(7) 0.2224(4) 0.6390(9) 0.175(6) Uani 1 1 d . U . . .
C3_6 C 1.0111(11) 0.2309(5) 0.7238(9) 0.188(7) Uani 1 1 d . U . . .
H3A_6 H 1.002092 0.247537 0.722824 0.282 Uiso 1 1 calc R U . . .
H3B_6 H 1.063198 0.227685 0.758743 0.282 Uiso 1 1 calc R U . . .
H3C_6 H 0.978496 0.222889 0.743566 0.282 Uiso 1 1 calc R U . . .
C4_6 C 1.0733(8) 0.2143(5) 0.6593(11) 0.184(6) Uani 1 1 d . U . . .
H4A_6 H 1.087320 0.201553 0.698071 0.221 Uiso 1 1 calc R U . . .
H4B_6 H 1.109490 0.227068 0.680864 0.221 Uiso 1 1 calc R U . . .
C5_6 C 1.0687(8) 0.2053(4) 0.5696(14) 0.183(8) Uani 1 1 d . U . . .
H5A_6 H 1.117734 0.199331 0.575450 0.219 Uiso 1 1 calc R U . . .
H5B_6 H 1.031603 0.192745 0.548429 0.219 Uiso 1 1 calc R U . . .
N6_6 N 1.0435(7) 0.2281(4) 0.5072(15) 0.201(7) Uani 1 1 d . U . . .
C7_6 C 1.1076(8) 0.2419(5) 0.5207(19) 0.216(9) Uani 1 1 d . U . . .
H7A_6 H 1.150206 0.231874 0.529292 0.324 Uiso 1 1 calc R U . . .
H7B_6 H 1.118794 0.251555 0.567647 0.324 Uiso 1 1 calc R U . . .
H7C_6 H 1.097821 0.251743 0.474540 0.324 Uiso 1 1 calc R U . . .
C8_6 C 0.9966(10) 0.2216(5) 0.4276(18) 0.217(10) Uani 1 1 d . U . . .
H8A_6 H 0.987965 0.234971 0.392713 0.325 Uiso 1 1 calc R U . . .
H8B_6 H 0.948946 0.215958 0.425268 0.325 Uiso 1 1 calc R U . . .
H8C_6 H 1.020901 0.209380 0.410442 0.325 Uiso 1 1 calc R U . . .
Si1_7 Si 0.1842(4) 0.2830(2) -0.2386(4) 0.194(4) Uani 1 1 d . . . . .
F2_7 F 0.2482(6) 0.2754(3) -0.2705(9) 0.227(8) Uani 1 1 d . . . . .
F3_7 F 0.1219(6) 0.2772(3) -0.3294(8) 0.185(5) Uani 1 1 d . . . . .
F4_7 F 0.1180(10) 0.2853(7) -0.2012(18) 0.42(2) Uani 1 1 d . . . . .
F5_7 F 0.2499(8) 0.2883(4) -0.1480(9) 0.282(11) Uani 1 1 d . . . . .
F6_7 F 0.1852(7) 0.2547(4) -0.2107(11) 0.244(9) Uani 1 1 d . . . . .
F7_7 F 0.1842(15) 0.3115(4) -0.2679(12) 0.286(11) Uani 1 1 d . . . . .
Si1_8 Si 0.2958(5) 0.39080(17) -0.4158(4) 0.192(3) Uani 1 1 d . U . . .
F2_8 F 0.2093(11) 0.3831(4) -0.4623(8) 0.285(11) Uani 1 1 d . . . . .
F3_8 F 0.3007(13) 0.4021(3) -0.4959(9) 0.247(9) Uani 1 1 d . . . . .
F4_8 F 0.3805(9) 0.3983(4) -0.3626(10) 0.232(7) Uani 1 1 d . . . . .
F5_8 F 0.2952(12) 0.3808(5) -0.3353(8) 0.313(13) Uani 1 1 d . . . . .
F6_8 F 0.3317(8) 0.3671(2) -0.4271(10) 0.191(5) Uani 1 1 d . U . . .
F7_8 F 0.2691(16) 0.4157(4) -0.410(2) 0.39(2) Uani 1 1 d . . . . .
Si1_9 Si 0.500000 0.500000 -0.500000 0.0832(13) Uani 1 2 d S . P . .
F2_9 F 0.5911(3) 0.49209(14) -0.4647(4) 0.100(2) Uani 1 1 d . . . . .
F3_9 F 0.5052(4) 0.50835(16) -0.5809(4) 0.110(2) Uani 1 1 d . . . . .
F4_9 F 0.4737(4) 0.47362(14) -0.5402(5) 0.113(3) Uani 1 1 d . . . . .
N1_10 N 0.7976(9) 0.2081(4) 0.3958(12) 0.135(5) Uani 1 1 d . . . . .
O2_10 O 0.8201(7) 0.1893(2) 0.4229(8) 0.130(4) Uani 1 1 d . . . . .
O3_10 O 0.7518(13) 0.2101(3) 0.3241(11) 0.202(8) Uani 1 1 d . . . . .
O4_10 O 0.8142(11) 0.2259(3) 0.4346(12) 0.191(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2_3 1.994(14) . ?
Pd1 N1_2 2.001(10) . ?
Pd1 N1_1 2.007(9) . ?
Pd1 N6_3 2.083(7) . ?
Pd2 N39_2 1.995(10) . ?
Pd2 N2_4 2.012(11) . ?
Pd2 N51_1 2.037(9) . ?
Pd2 N6_4 2.046(9) . ?
Pd3 N39_1 2.004(11) . ?
Pd3 N51_2 2.050(9) . ?
Pd3 N2_5 2.070(10) . ?
Pd3 N6_5 2.114(7) . ?
Pd4 N45_2 1.996(12) . ?
Pd4 N45_1 2.030(13) . ?
Pd4 N6_6 2.05(2) . ?
Pd4 N2_6 2.073(17) . ?
N1_1 C2_1 1.366(13) . ?
N1_1 C6_1 1.393(12) . ?
C2_1 C3_1 1.347(15) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.400(13) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.375(13) . ?
C4_1 C8_1 1.434(14) . ?
C5_1 C6_1 1.390(14) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
N7_1 C12_1 1.329(13) . ?
N7_1 C8_1 1.382(10) . ?
C8_1 N9_1 1.358(11) . ?
N9_1 C10_1 1.359(13) . ?
C10_1 N11_1 1.364(11) . ?
C10_1 C54_1 1.450(12) . ?
N11_1 C12_1 1.349(13) . ?
C12_1 C16_1 1.451(12) . ?
N13_1 C14_1 1.384(14) . ?
N13_1 C18_1 1.388(16) . ?
N13_1 C19_1 1.491(11) . ?
C14_1 C15_1 1.386(12) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.359(15) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.381(13) . ?
C17_1 C18_1 1.368(13) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.46(2) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 C25_1 1.37(2) . ?
C20_1 C21_1 1.48(3) . ?
C21_1 C22_1 1.34(2) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.44(2) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.34(2) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.41(2) . ?
C24_1 C26_1 1.55(2) . ?
C25_1 H25_1 0.9500 . ?
C26_1 N27_1 1.430(16) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
N27_1 C32_1 1.342(19) . ?
N27_1 C28_1 1.35(2) . ?
C28_1 C29_1 1.409(18) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.435(16) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.37(2) . ?
C30_1 C34_1 1.437(17) . ?
C31_1 C32_1 1.398(19) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
N33_1 C34_1 1.371(13) . ?
N33_1 C38_1 1.389(15) . ?
C34_1 N35_1 1.340(18) . ?
N35_1 C36_1 1.332(16) . ?
C36_1 N37_1 1.367(15) . ?
C36_1 C48_1 1.48(2) . ?
N37_1 C38_1 1.353(19) . ?
C38_1 C42_1 1.444(17) . ?
N39_1 C40_1 1.347(16) . ?
N39_1 C44_1 1.386(19) . ?
C40_1 C41_1 1.403(15) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.356(19) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.402(18) . ?
C43_1 C44_1 1.357(18) . ?
C43_1 H43_1 0.9500 . ?
C44_1 H44_1 0.9500 . ?
N45_1 C46_1 1.354(13) . ?
N45_1 C50_1 1.361(17) . ?
C46_1 C47_1 1.375(19) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.431(19) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.394(19) . ?
C49_1 C50_1 1.36(2) . ?
C49_1 H49_1 0.9500 . ?
C50_1 H50_1 0.9500 . ?
N51_1 C52_1 1.340(14) . ?
N51_1 C56_1 1.396(11) . ?
C52_1 C53_1 1.397(14) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.405(13) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.354(14) . ?
C55_1 C56_1 1.371(14) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
N1_2 C6_2 1.411(12) . ?
N1_2 C2_2 1.415(14) . ?
C2_2 C3_2 1.326(15) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.411(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(15) . ?
C4_2 C8_2 1.415(15) . ?
C5_2 C6_2 1.382(16) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
N7_2 C12_2 1.353(15) . ?
N7_2 C8_2 1.355(11) . ?
C8_2 N9_2 1.357(11) . ?
N9_2 C10_2 1.360(15) . ?
C10_2 N11_2 1.359(13) . ?
C10_2 C54_2 1.391(16) . ?
N11_2 C12_2 1.356(15) . ?
C12_2 C16_2 1.404(14) . ?
N13_2 C14_2 1.32(2) . ?
N13_2 C18_2 1.38(2) . ?
N13_2 C19_2 1.449(15) . ?
C14_2 C15_2 1.382(18) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.429(17) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.38(2) . ?
C17_2 C18_2 1.400(19) . ?
C17_2 H17_2 0.9500 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C21_2 1.378(19) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C20_2 C25_2 1.328(19) . ?
C20_2 C21_2 1.418(15) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.36(2) . ?
C22_2 C23_2 1.36(2) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.40(3) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.37(2) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.48(2) . ?
C26_2 N27_2 1.418(14) . ?
C26_2 H26A_2 0.9900 . ?
C26_2 H26B_2 0.9900 . ?
N27_2 C28_2 1.35(2) . ?
N27_2 C32_2 1.40(2) . ?
C28_2 C29_2 1.366(16) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.376(18) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C34_2 1.393(15) . ?
C30_2 C31_2 1.399(19) . ?
C31_2 C32_2 1.370(17) . ?
C31_2 H31_2 0.9500 . ?
C32_2 H32_2 0.9500 . ?
N33_2 C38_2 1.329(13) . ?
N33_2 C34_2 1.40(2) . ?
C34_2 N35_2 1.34(2) . ?
N35_2 C36_2 1.361(12) . ?
C36_2 N37_2 1.306(17) . ?
C36_2 C48_2 1.470(18) . ?
N37_2 C38_2 1.373(17) . ?
C38_2 C42_2 1.449(18) . ?
N39_2 C44_2 1.372(17) . ?
N39_2 C40_2 1.383(13) . ?
C40_2 C41_2 1.335(18) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.422(18) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.408(14) . ?
C43_2 C44_2 1.405(18) . ?
C43_2 H43_2 0.9500 . ?
C44_2 H44_2 0.9500 . ?
N45_2 C50_2 1.390(16) . ?
N45_2 C46_2 1.390(16) . ?
C46_2 C47_2 1.453(18) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.379(11) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.375(19) . ?
C49_2 C50_2 1.38(2) . ?
C49_2 H49_2 0.9500 . ?
C50_2 H50_2 0.9500 . ?
N51_2 C52_2 1.357(15) . ?
N51_2 C56_2 1.369(14) . ?
C52_2 C53_2 1.393(16) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.359(16) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.411(13) . ?
C55_2 C56_2 1.373(15) . ?
C55_2 H55_2 0.9500 . ?
C56_2 H56_2 0.9500 . ?
C1_3 N2_3 1.512(18) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
N2_3 C4_3 1.489(16) . ?
N2_3 C3_3 1.560(17) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 C5_3 1.428(14) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 N6_3 1.428(19) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
N6_3 C7_3 1.517(19) . ?
N6_3 C8_3 1.525(18) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 N2_4 1.504(11) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
N2_4 C3_4 1.481(17) . ?
N2_4 C4_4 1.523(13) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 C5_4 1.49(2) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 N6_4 1.508(12) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
N6_4 C7_4 1.479(18) . ?
N6_4 C8_4 1.494(18) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C1_5 N2_5 1.53(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
N2_5 C3_5 1.474(14) . ?
N2_5 C4_5 1.522(14) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 C5_5 1.45(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 N6_5 1.550(16) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
N6_5 C8_5 1.436(17) . ?
N6_5 C7_5 1.478(16) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C1_6 N2_6 1.39(2) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
N2_6 C4_6 1.52(2) . ?
N2_6 C3_6 1.55(3) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 C5_6 1.71(3) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C5_6 N6_6 1.69(3) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
N6_6 C7_6 1.43(2) . ?
N6_6 C8_6 1.43(3) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
Si1_7 F3_7 1.656(13) . ?
Si1_7 F2_7 1.660(17) . ?
Si1_7 F5_7 1.673(15) . ?
Si1_7 F6_7 1.72(2) . ?
Si1_7 F4_7 1.72(2) . ?
Si1_7 F7_7 1.74(2) . ?
Si1_8 F7_8 1.55(2) . ?
Si1_8 F6_8 1.599(15) . ?
Si1_8 F5_8 1.61(2) . ?
Si1_8 F4_8 1.610(17) . ?
Si1_8 F2_8 1.62(2) . ?
Si1_8 F3_8 1.662(19) . ?
Si1_9 F3_9 1.619(7) . ?
Si1_9 F3_9 1.619(7) 3_664 ?
Si1_9 F4_9 1.688(8) . ?
Si1_9 F4_9 1.689(7) 3_664 ?
Si1_9 F2_9 1.701(7) 3_664 ?
Si1_9 F2_9 1.701(7) . ?
N1_10 O2_10 1.21(2) . ?
N1_10 O4_10 1.23(2) . ?
N1_10 O3_10 1.27(2) . ?

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_3 Pd1 N1_2 174.4(3) . . ?
N2_3 Pd1 N1_1 95.1(4) . . ?
N1_2 Pd1 N1_1 89.5(3) . . ?
N2_3 Pd1 N6_3 84.6(4) . . ?
N1_2 Pd1 N6_3 90.6(4) . . ?
N1_1 Pd1 N6_3 177.5(4) . . ?
N39_2 Pd2 N2_4 179.2(4) . . ?
N39_2 Pd2 N51_1 84.8(4) . . ?
N2_4 Pd2 N51_1 94.4(4) . . ?
N39_2 Pd2 N6_4 95.3(4) . . ?
N2_4 Pd2 N6_4 85.5(4) . . ?
N51_1 Pd2 N6_4 178.5(4) . . ?
N39_1 Pd3 N51_2 84.4(4) . . ?
N39_1 Pd3 N2_5 95.2(3) . . ?
N51_2 Pd3 N2_5 179.4(4) . . ?
N39_1 Pd3 N6_5 178.4(4) . . ?
N51_2 Pd3 N6_5 94.0(4) . . ?
N2_5 Pd3 N6_5 86.3(4) . . ?
N45_2 Pd4 N45_1 87.6(4) . . ?
N45_2 Pd4 N6_6 94.9(7) . . ?
N45_1 Pd4 N6_6 175.8(6) . . ?
N45_2 Pd4 N2_6 171.6(6) . . ?
N45_1 Pd4 N2_6 84.6(7) . . ?
N6_6 Pd4 N2_6 93.1(9) . . ?
C2_1 N1_1 C6_1 118.3(9) . . ?
C2_1 N1_1 Pd1 125.2(7) . . ?
C6_1 N1_1 Pd1 116.5(6) . . ?
C3_1 C2_1 N1_1 122.4(9) . . ?
C3_1 C2_1 H2_1 118.8 . . ?
N1_1 C2_1 H2_1 118.8 . . ?
C2_1 C3_1 C4_1 120.5(10) . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 118.0(10) . . ?
C5_1 C4_1 C8_1 121.1(9) . . ?
C3_1 C4_1 C8_1 120.9(9) . . ?
C4_1 C5_1 C6_1 121.0(9) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 N1_1 119.8(8) . . ?
C5_1 C6_1 H6_1 120.1 . . ?
N1_1 C6_1 H6_1 120.1 . . ?
C12_1 N7_1 C8_1 116.8(8) . . ?
N9_1 C8_1 N7_1 122.4(9) . . ?
N9_1 C8_1 C4_1 119.1(8) . . ?
N7_1 C8_1 C4_1 118.5(8) . . ?
C8_1 N9_1 C10_1 116.7(8) . . ?
N9_1 C10_1 N11_1 123.1(8) . . ?
N9_1 C10_1 C54_1 119.1(8) . . ?
N11_1 C10_1 C54_1 117.5(9) . . ?
C12_1 N11_1 C10_1 116.5(8) . . ?
N7_1 C12_1 N11_1 124.1(8) . . ?
N7_1 C12_1 C16_1 119.2(9) . . ?
N11_1 C12_1 C16_1 116.3(9) . . ?
C14_1 N13_1 C18_1 119.6(8) . . ?
C14_1 N13_1 C19_1 122.4(10) . . ?
C18_1 N13_1 C19_1 117.9(10) . . ?
N13_1 C14_1 C15_1 119.2(11) . . ?
N13_1 C14_1 H14_1 120.4 . . ?
C15_1 C14_1 H14_1 120.4 . . ?
C16_1 C15_1 C14_1 121.2(10) . . ?
C16_1 C15_1 H15_1 119.4 . . ?
C14_1 C15_1 H15_1 119.4 . . ?
C15_1 C16_1 C17_1 119.4(9) . . ?
C15_1 C16_1 C12_1 119.7(9) . . ?
C17_1 C16_1 C12_1 120.8(9) . . ?
C18_1 C17_1 C16_1 120.6(11) . . ?
C18_1 C17_1 H17_1 119.7 . . ?
C16_1 C17_1 H17_1 119.7 . . ?
C17_1 C18_1 N13_1 120.0(11) . . ?
C17_1 C18_1 H18_1 120.0 . . ?
N13_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 N13_1 110.2(12) . . ?
C20_1 C19_1 H19A_1 109.6 . . ?
N13_1 C19_1 H19A_1 109.6 . . ?
C20_1 C19_1 H19B_1 109.6 . . ?
N13_1 C19_1 H19B_1 109.6 . . ?
H19A_1 C19_1 H19B_1 108.1 . . ?
C25_1 C20_1 C19_1 119.7(18) . . ?
C25_1 C20_1 C21_1 120.7(18) . . ?
C19_1 C20_1 C21_1 119.5(15) . . ?
C22_1 C21_1 C20_1 116.9(19) . . ?
C22_1 C21_1 H21_1 121.6 . . ?
C20_1 C21_1 H21_1 121.6 . . ?
C21_1 C22_1 C23_1 123(2) . . ?
C21_1 C22_1 H22_1 118.6 . . ?
C23_1 C22_1 H22_1 118.6 . . ?
C24_1 C23_1 C22_1 118.1(19) . . ?
C24_1 C23_1 H23_1 121.0 . . ?
C22_1 C23_1 H23_1 121.0 . . ?
C23_1 C24_1 C25_1 123.1(17) . . ?
C23_1 C24_1 C26_1 119.5(17) . . ?
C25_1 C24_1 C26_1 117.4(16) . . ?
C20_1 C25_1 C24_1 118.4(19) . . ?
C20_1 C25_1 H25_1 120.8 . . ?
C24_1 C25_1 H25_1 120.8 . . ?
N27_1 C26_1 C24_1 110.1(10) . . ?
N27_1 C26_1 H26A_1 109.6 . . ?
C24_1 C26_1 H26A_1 109.6 . . ?
N27_1 C26_1 H26B_1 109.6 . . ?
C24_1 C26_1 H26B_1 109.6 . . ?
H26A_1 C26_1 H26B_1 108.2 . . ?
C32_1 N27_1 C28_1 119.4(12) . . ?
C32_1 N27_1 C26_1 117.4(14) . . ?
C28_1 N27_1 C26_1 123.2(12) . . ?
N27_1 C28_1 C29_1 123.6(15) . . ?
N27_1 C28_1 H28_1 118.2 . . ?
C29_1 C28_1 H28_1 118.2 . . ?
C28_1 C29_1 C30_1 116.0(16) . . ?
C28_1 C29_1 H29_1 122.0 . . ?
C30_1 C29_1 H29_1 122.0 . . ?
C31_1 C30_1 C29_1 118.8(12) . . ?
C31_1 C30_1 C34_1 123.2(12) . . ?
C29_1 C30_1 C34_1 117.9(14) . . ?
C30_1 C31_1 C32_1 121.2(14) . . ?
C30_1 C31_1 H31_1 119.4 . . ?
C32_1 C31_1 H31_1 119.4 . . ?
N27_1 C32_1 C31_1 120.6(17) . . ?
N27_1 C32_1 H32_1 119.7 . . ?
C31_1 C32_1 H32_1 119.7 . . ?
C34_1 N33_1 C38_1 116.2(12) . . ?
N35_1 C34_1 N33_1 123.8(11) . . ?
N35_1 C34_1 C30_1 117.2(11) . . ?
N33_1 C34_1 C30_1 119.0(12) . . ?
C36_1 N35_1 C34_1 116.0(10) . . ?
N35_1 C36_1 N37_1 126.0(13) . . ?
N35_1 C36_1 C48_1 118.6(12) . . ?
N37_1 C36_1 C48_1 115.4(12) . . ?
C38_1 N37_1 C36_1 115.4(12) . . ?
N37_1 C38_1 N33_1 122.5(12) . . ?
N37_1 C38_1 C42_1 119.6(12) . . ?
N33_1 C38_1 C42_1 117.8(14) . . ?
C40_1 N39_1 C44_1 117.2(12) . . ?
C40_1 N39_1 Pd3 122.1(10) . . ?
C44_1 N39_1 Pd3 119.3(8) . . ?
N39_1 C40_1 C41_1 122.9(13) . . ?
N39_1 C40_1 H40_1 118.6 . . ?
C41_1 C40_1 H40_1 118.6 . . ?
C42_1 C41_1 C40_1 118.1(11) . . ?
C42_1 C41_1 H41_1 121.0 . . ?
C40_1 C41_1 H41_1 121.0 . . ?
C41_1 C42_1 C43_1 120.6(12) . . ?
C41_1 C42_1 C38_1 121.6(12) . . ?
C43_1 C42_1 C38_1 117.7(14) . . ?
C44_1 C43_1 C42_1 118.6(15) . . ?
C44_1 C43_1 H43_1 120.7 . . ?
C42_1 C43_1 H43_1 120.7 . . ?
C43_1 C44_1 N39_1 122.5(14) . . ?
C43_1 C44_1 H44_1 118.8 . . ?
N39_1 C44_1 H44_1 118.8 . . ?
C46_1 N45_1 C50_1 121.4(13) . . ?
C46_1 N45_1 Pd4 118.7(10) . . ?
C50_1 N45_1 Pd4 119.5(9) . . ?
N45_1 C46_1 C47_1 120.0(13) . . ?
N45_1 C46_1 H46_1 120.0 . . ?
C47_1 C46_1 H46_1 120.0 . . ?
C46_1 C47_1 C48_1 119.5(13) . . ?
C46_1 C47_1 H47_1 120.2 . . ?
C48_1 C47_1 H47_1 120.2 . . ?
C49_1 C48_1 C47_1 117.9(13) . . ?
C49_1 C48_1 C36_1 119.4(13) . . ?
C47_1 C48_1 C36_1 122.3(14) . . ?
C50_1 C49_1 C48_1 120.3(14) . . ?
C50_1 C49_1 H49_1 119.9 . . ?
C48_1 C49_1 H49_1 119.9 . . ?
C49_1 C50_1 N45_1 120.9(12) . . ?
C49_1 C50_1 H50_1 119.6 . . ?
N45_1 C50_1 H50_1 119.6 . . ?
C52_1 N51_1 C56_1 118.0(8) . . ?
C52_1 N51_1 Pd2 118.5(6) . . ?
C56_1 N51_1 Pd2 119.2(7) . . ?
N51_1 C52_1 C53_1 123.7(9) . . ?
N51_1 C52_1 H52_1 118.1 . . ?
C53_1 C52_1 H52_1 118.1 . . ?
C52_1 C53_1 C54_1 116.8(9) . . ?
C52_1 C53_1 H53_1 121.6 . . ?
C54_1 C53_1 H53_1 121.6 . . ?
C55_1 C54_1 C53_1 119.4(8) . . ?
C55_1 C54_1 C10_1 124.5(9) . . ?
C53_1 C54_1 C10_1 116.1(9) . . ?
C54_1 C55_1 C56_1 122.2(9) . . ?
C54_1 C55_1 H55_1 118.9 . . ?
C56_1 C55_1 H55_1 118.9 . . ?
C55_1 C56_1 N51_1 119.5(9) . . ?
C55_1 C56_1 H56_1 120.3 . . ?
N51_1 C56_1 H56_1 120.3 . . ?
C6_2 N1_2 C2_2 115.2(10) . . ?
C6_2 N1_2 Pd1 122.4(7) . . ?
C2_2 N1_2 Pd1 121.3(7) . . ?
C3_2 C2_2 N1_2 122.0(9) . . ?
C3_2 C2_2 H2_2 119.0 . . ?
N1_2 C2_2 H2_2 119.0 . . ?
C2_2 C3_2 C4_2 123.4(10) . . ?
C2_2 C3_2 H3_2 118.3 . . ?
C4_2 C3_2 H3_2 118.3 . . ?
C5_2 C4_2 C3_2 115.5(11) . . ?
C5_2 C4_2 C8_2 121.9(9) . . ?
C3_2 C4_2 C8_2 122.3(9) . . ?
C6_2 C5_2 C4_2 121.8(10) . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 N1_2 121.6(9) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
N1_2 C6_2 H6_2 119.2 . . ?
C12_2 N7_2 C8_2 116.8(9) . . ?
N7_2 C8_2 N9_2 124.3(10) . . ?
N7_2 C8_2 C4_2 119.1(8) . . ?
N9_2 C8_2 C4_2 116.6(8) . . ?
C8_2 N9_2 C10_2 116.6(8) . . ?
N11_2 C10_2 N9_2 121.4(10) . . ?
N11_2 C10_2 C54_2 117.1(13) . . ?
N9_2 C10_2 C54_2 121.5(9) . . ?
C12_2 N11_2 C10_2 119.3(11) . . ?
N7_2 C12_2 N11_2 121.6(9) . . ?
N7_2 C12_2 C16_2 119.3(10) . . ?
N11_2 C12_2 C16_2 118.8(12) . . ?
C14_2 N13_2 C18_2 119.7(12) . . ?
C14_2 N13_2 C19_2 125.2(14) . . ?
C18_2 N13_2 C19_2 115.0(16) . . ?
N13_2 C14_2 C15_2 121.6(16) . . ?
N13_2 C14_2 H14_2 119.2 . . ?
C15_2 C14_2 H14_2 119.2 . . ?
C14_2 C15_2 C16_2 119.8(15) . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C17_2 C16_2 C12_2 121.1(11) . . ?
C17_2 C16_2 C15_2 118.2(11) . . ?
C12_2 C16_2 C15_2 120.6(13) . . ?
C16_2 C17_2 C18_2 118.2(17) . . ?
C16_2 C17_2 H17_2 120.9 . . ?
C18_2 C17_2 H17_2 120.9 . . ?
N13_2 C18_2 C17_2 121.6(18) . . ?
N13_2 C18_2 H18_2 119.2 . . ?
C17_2 C18_2 H18_2 119.2 . . ?
C21_2 C19_2 N13_2 119.0(10) . . ?
C21_2 C19_2 H19A_2 107.6 . . ?
N13_2 C19_2 H19A_2 107.6 . . ?
C21_2 C19_2 H19B_2 107.6 . . ?
N13_2 C19_2 H19B_2 107.6 . . ?
H19A_2 C19_2 H19B_2 107.0 . . ?
C25_2 C20_2 C21_2 120.9(15) . . ?
C25_2 C20_2 H20_2 119.6 . . ?
C21_2 C20_2 H20_2 119.6 . . ?
C22_2 C21_2 C19_2 120.1(13) . . ?
C22_2 C21_2 C20_2 117.4(13) . . ?
C19_2 C21_2 C20_2 122.5(15) . . ?
C21_2 C22_2 C23_2 121.4(14) . . ?
C21_2 C22_2 H22_2 119.3 . . ?
C23_2 C22_2 H22_2 119.3 . . ?
C22_2 C23_2 C24_2 120.9(15) . . ?
C22_2 C23_2 H23_2 119.6 . . ?
C24_2 C23_2 H23_2 119.6 . . ?
C25_2 C24_2 C23_2 117.2(14) . . ?
C25_2 C24_2 H24_2 121.4 . . ?
C23_2 C24_2 H24_2 121.4 . . ?
C20_2 C25_2 C24_2 122.2(13) . . ?
C20_2 C25_2 C26_2 116.7(16) . . ?
C24_2 C25_2 C26_2 120.5(15) . . ?
N27_2 C26_2 C25_2 120.0(12) . . ?
N27_2 C26_2 H26A_2 107.3 . . ?
C25_2 C26_2 H26A_2 107.3 . . ?
N27_2 C26_2 H26B_2 107.3 . . ?
C25_2 C26_2 H26B_2 107.3 . . ?
H26A_2 C26_2 H26B_2 106.9 . . ?
C28_2 N27_2 C32_2 117.3(11) . . ?
C28_2 N27_2 C26_2 119.7(14) . . ?
C32_2 N27_2 C26_2 122.9(14) . . ?
N27_2 C28_2 C29_2 121.0(14) . . ?
N27_2 C28_2 H28_2 119.5 . . ?
C29_2 C28_2 H28_2 119.5 . . ?
C28_2 C29_2 C30_2 122.0(14) . . ?
C28_2 C29_2 H29_2 119.0 . . ?
C30_2 C29_2 H29_2 119.0 . . ?
C29_2 C30_2 C34_2 120.6(14) . . ?
C29_2 C30_2 C31_2 118.3(10) . . ?
C34_2 C30_2 C31_2 121.1(13) . . ?
C32_2 C31_2 C30_2 118.0(15) . . ?
C32_2 C31_2 H31_2 121.0 . . ?
C30_2 C31_2 H31_2 121.0 . . ?
C31_2 C32_2 N27_2 123.1(15) . . ?
C31_2 C32_2 H32_2 118.4 . . ?
N27_2 C32_2 H32_2 118.4 . . ?
C38_2 N33_2 C34_2 114.5(12) . . ?
N35_2 C34_2 C30_2 121.4(15) . . ?
N35_2 C34_2 N33_2 121.4(11) . . ?
C30_2 C34_2 N33_2 117.2(14) . . ?
C34_2 N35_2 C36_2 119.7(13) . . ?
N37_2 C36_2 N35_2 121.7(12) . . ?
N37_2 C36_2 C48_2 120.7(8) . . ?
N35_2 C36_2 C48_2 117.5(12) . . ?
C36_2 N37_2 C38_2 117.3(10) . . ?
N33_2 C38_2 N37_2 125.5(13) . . ?
N33_2 C38_2 C42_2 118.7(12) . . ?
N37_2 C38_2 C42_2 114.7(10) . . ?
C44_2 N39_2 C40_2 116.9(11) . . ?
C44_2 N39_2 Pd2 118.1(6) . . ?
C40_2 N39_2 Pd2 124.8(9) . . ?
C41_2 C40_2 N39_2 123.8(13) . . ?
C41_2 C40_2 H40_2 118.1 . . ?
N39_2 C40_2 H40_2 118.1 . . ?
C40_2 C41_2 C42_2 119.4(10) . . ?
C40_2 C41_2 H41_2 120.3 . . ?
C42_2 C41_2 H41_2 120.3 . . ?
C43_2 C42_2 C41_2 119.3(11) . . ?
C43_2 C42_2 C38_2 121.6(13) . . ?
C41_2 C42_2 C38_2 119.1(10) . . ?
C44_2 C43_2 C42_2 117.4(13) . . ?
C44_2 C43_2 H43_2 121.3 . . ?
C42_2 C43_2 H43_2 121.3 . . ?
N39_2 C44_2 C43_2 123.1(11) . . ?
N39_2 C44_2 H44_2 118.5 . . ?
C43_2 C44_2 H44_2 118.5 . . ?
C50_2 N45_2 C46_2 121.1(12) . . ?
C50_2 N45_2 Pd4 124.6(10) . . ?
C46_2 N45_2 Pd4 114.2(8) . . ?
N45_2 C46_2 C47_2 119.3(10) . . ?
N45_2 C46_2 H46_2 120.4 . . ?
C47_2 C46_2 H46_2 120.4 . . ?
C48_2 C47_2 C46_2 117.5(12) . . ?
C48_2 C47_2 H47_2 121.3 . . ?
C46_2 C47_2 H47_2 121.3 . . ?
C49_2 C48_2 C47_2 121.7(13) . . ?
C49_2 C48_2 C36_2 121.1(9) . . ?
C47_2 C48_2 C36_2 117.1(11) . . ?
C48_2 C49_2 C50_2 121.4(12) . . ?
C48_2 C49_2 H49_2 119.3 . . ?
C50_2 C49_2 H49_2 119.3 . . ?
C49_2 C50_2 N45_2 119.0(13) . . ?
C49_2 C50_2 H50_2 120.5 . . ?
N45_2 C50_2 H50_2 120.5 . . ?
C52_2 N51_2 C56_2 118.5(9) . . ?
C52_2 N51_2 Pd3 122.4(9) . . ?
C56_2 N51_2 Pd3 119.0(6) . . ?
N51_2 C52_2 C53_2 120.6(12) . . ?
N51_2 C52_2 H52_2 119.7 . . ?
C53_2 C52_2 H52_2 119.7 . . ?
C54_2 C53_2 C52_2 121.1(10) . . ?
C54_2 C53_2 H53_2 119.5 . . ?
C52_2 C53_2 H53_2 119.5 . . ?
C53_2 C54_2 C10_2 121.9(10) . . ?
C53_2 C54_2 C55_2 118.6(10) . . ?
C10_2 C54_2 C55_2 119.5(12) . . ?
C56_2 C55_2 C54_2 118.6(12) . . ?
C56_2 C55_2 H55_2 120.7 . . ?
C54_2 C55_2 H55_2 120.7 . . ?
N51_2 C56_2 C55_2 122.5(9) . . ?
N51_2 C56_2 H56_2 118.7 . . ?
C55_2 C56_2 H56_2 118.7 . . ?
N2_3 C1_3 H1A_3 109.5 . . ?
N2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
N2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C4_3 N2_3 C1_3 117.3(14) . . ?
C4_3 N2_3 C3_3 107.9(13) . . ?
C1_3 N2_3 C3_3 96.9(13) . . ?
C4_3 N2_3 Pd1 110.9(9) . . ?
C1_3 N2_3 Pd1 111.4(9) . . ?
C3_3 N2_3 Pd1 111.5(10) . . ?
N2_3 C3_3 H3A_3 109.5 . . ?
N2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C5_3 C4_3 N2_3 109.3(14) . . ?
C5_3 C4_3 H4A_3 109.8 . . ?
N2_3 C4_3 H4A_3 109.8 . . ?
C5_3 C4_3 H4B_3 109.8 . . ?
N2_3 C4_3 H4B_3 109.8 . . ?
H4A_3 C4_3 H4B_3 108.3 . . ?
N6_3 C5_3 C4_3 119.8(12) . . ?
N6_3 C5_3 H5A_3 107.4 . . ?
C4_3 C5_3 H5A_3 107.4 . . ?
N6_3 C5_3 H5B_3 107.4 . . ?
C4_3 C5_3 H5B_3 107.4 . . ?
H5A_3 C5_3 H5B_3 106.9 . . ?
C5_3 N6_3 C7_3 110.2(12) . . ?
C5_3 N6_3 C8_3 108.3(13) . . ?
C7_3 N6_3 C8_3 116.5(14) . . ?
C5_3 N6_3 Pd1 106.3(7) . . ?
C7_3 N6_3 Pd1 107.0(7) . . ?
C8_3 N6_3 Pd1 108.1(9) . . ?
N6_3 C7_3 H7A_3 109.5 . . ?
N6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N6_3 C8_3 H8A_3 109.5 . . ?
N6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N2_4 C1_4 H1A_4 109.5 . . ?
N2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
N2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C3_4 N2_4 C1_4 106.2(10) . . ?
C3_4 N2_4 C4_4 108.1(11) . . ?
C1_4 N2_4 C4_4 110.7(9) . . ?
C3_4 N2_4 Pd2 112.5(6) . . ?
C1_4 N2_4 Pd2 111.4(8) . . ?
C4_4 N2_4 Pd2 107.8(8) . . ?
N2_4 C3_4 H3A_4 109.5 . . ?
N2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C5_4 C4_4 N2_4 106.1(11) . . ?
C5_4 C4_4 H4A_4 110.5 . . ?
N2_4 C4_4 H4A_4 110.5 . . ?
C5_4 C4_4 H4B_4 110.5 . . ?
N2_4 C4_4 H4B_4 110.5 . . ?
H4A_4 C4_4 H4B_4 108.7 . . ?
C4_4 C5_4 N6_4 108.9(11) . . ?
C4_4 C5_4 H5A_4 109.9 . . ?
N6_4 C5_4 H5A_4 109.9 . . ?
C4_4 C5_4 H5B_4 109.9 . . ?
N6_4 C5_4 H5B_4 109.9 . . ?
H5A_4 C5_4 H5B_4 108.3 . . ?
C7_4 N6_4 C8_4 112.4(11) . . ?
C7_4 N6_4 C5_4 112.0(10) . . ?
C8_4 N6_4 C5_4 107.9(11) . . ?
C7_4 N6_4 Pd2 106.1(8) . . ?
C8_4 N6_4 Pd2 112.4(8) . . ?
C5_4 N6_4 Pd2 105.9(7) . . ?
N6_4 C7_4 H7A_4 109.5 . . ?
N6_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
N6_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
N6_4 C8_4 H8A_4 109.5 . . ?
N6_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
N6_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
N2_5 C1_5 H1A_5 109.5 . . ?
N2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
N2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 N2_5 C4_5 111.1(10) . . ?
C3_5 N2_5 C1_5 109.3(11) . . ?
C4_5 N2_5 C1_5 109.6(13) . . ?
C3_5 N2_5 Pd3 110.4(8) . . ?
C4_5 N2_5 Pd3 106.3(6) . . ?
C1_5 N2_5 Pd3 110.2(8) . . ?
N2_5 C3_5 H3A_5 109.5 . . ?
N2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
N2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C5_5 C4_5 N2_5 110.3(11) . . ?
C5_5 C4_5 H4A_5 109.6 . . ?
N2_5 C4_5 H4A_5 109.6 . . ?
C5_5 C4_5 H4B_5 109.6 . . ?
N2_5 C4_5 H4B_5 109.6 . . ?
H4A_5 C4_5 H4B_5 108.1 . . ?
C4_5 C5_5 N6_5 111.4(12) . . ?
C4_5 C5_5 H5A_5 109.3 . . ?
N6_5 C5_5 H5A_5 109.3 . . ?
C4_5 C5_5 H5B_5 109.3 . . ?
N6_5 C5_5 H5B_5 109.3 . . ?
H5A_5 C5_5 H5B_5 108.0 . . ?
C8_5 N6_5 C7_5 108.5(10) . . ?
C8_5 N6_5 C5_5 111.8(12) . . ?
C7_5 N6_5 C5_5 112.3(11) . . ?
C8_5 N6_5 Pd3 113.0(7) . . ?
C7_5 N6_5 Pd3 107.6(7) . . ?
C5_5 N6_5 Pd3 103.5(7) . . ?
N6_5 C7_5 H7A_5 109.5 . . ?
N6_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
N6_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
N6_5 C8_5 H8A_5 109.5 . . ?
N6_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
N6_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
N2_6 C1_6 H1A_6 109.5 . . ?
N2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
N2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_6 N2_6 C4_6 118(2) . . ?
C1_6 N2_6 C3_6 110.9(16) . . ?
C4_6 N2_6 C3_6 94.8(14) . . ?
C1_6 N2_6 Pd4 111.0(9) . . ?
C4_6 N2_6 Pd4 101.8(11) . . ?
C3_6 N2_6 Pd4 119.7(16) . . ?
N2_6 C3_6 H3A_6 109.5 . . ?
N2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
N2_6 C4_6 C5_6 102.6(12) . . ?
N2_6 C4_6 H4A_6 111.2 . . ?
C5_6 C4_6 H4A_6 111.2 . . ?
N2_6 C4_6 H4B_6 111.2 . . ?
C5_6 C4_6 H4B_6 111.2 . . ?
H4A_6 C4_6 H4B_6 109.2 . . ?
N6_6 C5_6 C4_6 107.8(18) . . ?
N6_6 C5_6 H5A_6 110.2 . . ?
C4_6 C5_6 H5A_6 110.2 . . ?
N6_6 C5_6 H5B_6 110.2 . . ?
C4_6 C5_6 H5B_6 110.2 . . ?
H5A_6 C5_6 H5B_6 108.5 . . ?
C7_6 N6_6 C8_6 118(3) . . ?
C7_6 N6_6 C5_6 109.3(17) . . ?
C8_6 N6_6 C5_6 112.2(18) . . ?
C7_6 N6_6 Pd4 107.1(16) . . ?
C8_6 N6_6 Pd4 107.2(13) . . ?
C5_6 N6_6 Pd4 101.0(15) . . ?
N6_6 C7_6 H7A_6 109.5 . . ?
N6_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
N6_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
N6_6 C8_6 H8A_6 109.5 . . ?
N6_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
N6_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
F3_7 Si1_7 F2_7 86.5(8) . . ?
F3_7 Si1_7 F5_7 177.5(12) . . ?
F2_7 Si1_7 F5_7 91.1(10) . . ?
F3_7 Si1_7 F6_7 91.5(9) . . ?
F2_7 Si1_7 F6_7 86.5(10) . . ?
F5_7 Si1_7 F6_7 88.1(11) . . ?
F3_7 Si1_7 F4_7 93.4(10) . . ?
F2_7 Si1_7 F4_7 169.0(18) . . ?
F5_7 Si1_7 F4_7 89.0(12) . . ?
F6_7 Si1_7 F4_7 82.6(17) . . ?
F3_7 Si1_7 F7_7 88.3(10) . . ?
F2_7 Si1_7 F7_7 92.5(11) . . ?
F5_7 Si1_7 F7_7 92.1(11) . . ?
F6_7 Si1_7 F7_7 178.9(13) . . ?
F4_7 Si1_7 F7_7 98.5(18) . . ?
F7_8 Si1_8 F6_8 170.7(18) . . ?
F7_8 Si1_8 F5_8 98.2(18) . . ?
F6_8 Si1_8 F5_8 89.2(11) . . ?
F7_8 Si1_8 F4_8 90.1(13) . . ?
F6_8 Si1_8 F4_8 84.7(10) . . ?
F5_8 Si1_8 F4_8 86.2(10) . . ?
F7_8 Si1_8 F2_8 88.9(14) . . ?
F6_8 Si1_8 F2_8 96.9(11) . . ?
F5_8 Si1_8 F2_8 89.1(12) . . ?
F4_8 Si1_8 F2_8 175.0(12) . . ?
F7_8 Si1_8 F3_8 80.7(16) . . ?
F6_8 Si1_8 F3_8 91.6(10) . . ?
F5_8 Si1_8 F3_8 176.7(13) . . ?
F4_8 Si1_8 F3_8 90.6(11) . . ?
F2_8 Si1_8 F3_8 94.1(11) . . ?
F3_9 Si1_9 F3_9 180.0 . 3_664 ?
F3_9 Si1_9 F4_9 89.3(4) . . ?
F3_9 Si1_9 F4_9 90.7(4) 3_664 . ?
F3_9 Si1_9 F4_9 90.7(4) . 3_664 ?
F3_9 Si1_9 F4_9 89.3(4) 3_664 3_664 ?
F4_9 Si1_9 F4_9 180.0 . 3_664 ?
F3_9 Si1_9 F2_9 91.4(4) . 3_664 ?
F3_9 Si1_9 F2_9 88.6(4) 3_664 3_664 ?
F4_9 Si1_9 F2_9 89.6(3) . 3_664 ?
F4_9 Si1_9 F2_9 90.4(3) 3_664 3_664 ?
F3_9 Si1_9 F2_9 88.6(4) . . ?
F3_9 Si1_9 F2_9 91.4(4) 3_664 . ?
F4_9 Si1_9 F2_9 90.4(3) . . ?
F4_9 Si1_9 F2_9 89.6(3) 3_664 . ?
F2_9 Si1_9 F2_9 180.0(5) 3_664 . ?
O2_10 N1_10 O4_10 124(2) . . ?
O2_10 N1_10 O3_10 120.1(19) . . ?
O4_10 N1_10 O3_10 116(2) . . ?

_refine_diff_density_max         2.078
_refine_diff_density_min         -2.652
_refine_diff_density_rms         0.157




# start Validation Reply Form
_vrf_PLAT974_ydn597_sq_s         
;
PROBLEM: Check Calcd Negative Resid. Density on Pd1 -2.21 eA-3 
RESPONSE: The alert result from the ghost peaks near the palladium heavy atoms.
No atomic species is assigned.
;
_vrf_PLAT084_ydn597_sq_s         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.41 Report
RESPONSE: The high R2 value is due to the poor diffraction ability of
such cage complex and the existence of a large amount of amorphous solents
and counter anions.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_zyf-054-3-l3_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2246530'
loop_
_audit_author_name
_audit_author_address
zhouyanfang
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-05-07 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H31 N13, 2(B F4), 3.5(H2O)'
_chemical_formula_sum            'C43 H38 B2 F8 N13 O3.50'
_chemical_formula_weight         966.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   12.9685(6)
_cell_length_b                   12.9815(6)
_cell_length_c                   15.4846(8)
_cell_angle_alpha                104.732(4)
_cell_angle_beta                 108.372(4)
_cell_angle_gamma                98.682(4)
_cell_volume                     2315.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5162
_cell_measurement_theta_min      3.3550
_cell_measurement_theta_max      38.8350

_exptl_crystal_description       sheet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11382
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.761
_diffrn_reflns_theta_max         38.344
_diffrn_reflns_theta_full        38.344
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3799
_reflns_number_gt                2863
_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       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)+(0.1573P)²+2.3627P] 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         3799
_refine_ls_number_parameters     615
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2684
_refine_ls_wR_factor_gt          0.2526
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B6_1 B 0.8471(7) 0.7006(6) 1.1511(7) 0.110(3) Uani 0.545(12) 1 d D U P A 1
F7_1 F 0.879(2) 0.729(2) 1.2433(10) 0.322(14) Uani 0.545(12) 1 d D U P A 1
F8_1 F 0.7539(4) 0.6255(4) 1.1146(5) 0.175(2) Uani 0.545(12) 1 d D U P A 1
F9_1 F 0.8370(12) 0.7837(13) 1.1228(18) 0.208(10) Uani 0.545(12) 1 d D U P A 1
F10_1 F 0.9227(12) 0.6629(11) 1.1249(18) 0.198(8) Uani 0.545(12) 1 d D U P A 1
B6A_1 B 0.8471(7) 0.7006(6) 1.1511(7) 0.110(3) Uani 0.455(12) 1 d D . P A 2
F7A_1 F 0.882(2) 0.716(3) 1.0828(13) 0.41(3) Uani 0.455(12) 1 d D . P A 2
F8A_1 F 0.7539(4) 0.6255(4) 1.1146(5) 0.175(2) Uani 0.455(12) 1 d D . P A 2
F9A_1 F 0.9293(17) 0.6778(12) 1.2150(16) 0.225(13) Uani 0.455(12) 1 d D . P A 2
F10A_1 F 0.8370(12) 0.7971(12) 1.2006(19) 0.211(13) Uani 0.455(12) 1 d D . P A
2
B1B_2 B 0.3358(7) 0.1978(7) 0.3333(6) 0.128(3) Uiso 0.545(12) 1 d D . P A 1
F2B_2 F 0.3657(11) 0.1069(10) 0.3290(11) 0.210(6) Uiso 0.545(12) 1 d D . P A 1
F3B_2 F 0.2696(10) 0.1973(9) 0.2444(7) 0.178(5) Uiso 0.545(12) 1 d D . P A 1
F4B_2 F 0.2744(8) 0.2191(8) 0.3901(8) 0.153(4) Uiso 0.545(12) 1 d D . P A 1
F5B_2 F 0.4201(10) 0.2869(10) 0.3571(10) 0.181(6) Uiso 0.545(12) 1 d D . P A 1
B1'_2 B 0.3358(7) 0.1978(7) 0.3333(6) 0.128(3) Uiso 0.455(12) 1 d D . P A 2
F5'_2 F 0.4226(8) 0.2878(8) 0.3930(9) 0.123(5) Uiso 0.455(12) 1 d D . P A 2
F4'_2 F 0.2304(11) 0.2099(11) 0.3220(12) 0.192(6) Uiso 0.455(12) 1 d D . P A 2
F3'_2 F 0.3422(12) 0.1465(11) 0.2455(8) 0.187(6) Uiso 0.455(12) 1 d D . P A 2
F2'_2 F 0.3547(9) 0.1187(9) 0.3840(10) 0.156(5) Uiso 0.455(12) 1 d D . P A 2
N1_3 N 0.3309(7) 1.0081(5) 0.6269(6) 0.149(3) Uani 1 1 d . U . . .
C2_3 C 0.2291(9) 0.9735(8) 0.6278(10) 0.196(5) Uani 1 1 d . U . . .
H2_3 H 0.184082 1.022982 0.627556 0.236 Uiso 1 1 calc R U . . .
C3_3 C 0.1846(7) 0.8699(6) 0.6292(8) 0.152(4) Uani 1 1 d . U . . .
H3_3 H 0.113145 0.850645 0.630350 0.183 Uiso 1 1 calc R U . . .
C4_3 C 0.2521(5) 0.7968(5) 0.6287(5) 0.0867(19) Uani 1 1 d . U . . .
C5_3 C 0.3572(6) 0.8335(5) 0.6312(5) 0.0884(19) Uani 1 1 d . U . . .
H01D_3 H 0.405750 0.787486 0.634565 0.106 Uiso 1 1 calc R U . . .
C6_3 C 0.3929(7) 0.9381(6) 0.6288(5) 0.106(2) Uani 1 1 d . U . . .
H01E_3 H 0.464547 0.959420 0.628509 0.127 Uiso 1 1 calc R U . . .
C7_3 C 0.2096(6) 0.6848(5) 0.6287(4) 0.0740(17) Uani 1 1 d . . . . .
N8_3 N 0.1053(4) 0.6549(4) 0.6265(4) 0.0764(14) Uani 1 1 d . . . . .
C9_3 C 0.0719(5) 0.5515(5) 0.6236(4) 0.0689(16) Uani 1 1 d . . . . .
N10_3 N 0.1354(4) 0.4793(4) 0.6220(3) 0.0676(13) Uani 1 1 d . . . . .
C11_3 C 0.2378(5) 0.5182(5) 0.6244(4) 0.0633(16) Uani 1 1 d . . . . .
N12_3 N 0.2804(4) 0.6188(4) 0.6292(3) 0.0701(14) Uani 1 1 d . . . . .
N13_3 N -0.2593(5) 0.4387(7) 0.6131(4) 0.1031(18) Uani 1 1 d . . . . .
C14_3 C -0.1904(6) 0.3724(7) 0.6115(5) 0.102(2) Uani 1 1 d . . . . .
H01F_3 H -0.216265 0.300155 0.608129 0.123 Uiso 1 1 calc R U . . .
C15_3 C -0.0829(5) 0.4052(6) 0.6146(5) 0.0881(19) Uani 1 1 d . . . . .
H15_3 H -0.037671 0.356027 0.613301 0.106 Uiso 1 1 calc R U . . .
C16_3 C -0.0433(5) 0.5124(5) 0.6198(4) 0.0711(17) Uani 1 1 d . . . . .
C17_3 C -0.1138(6) 0.5820(6) 0.6229(5) 0.0891(19) Uani 1 1 d . . . . .
H17_3 H -0.090106 0.655086 0.627307 0.107 Uiso 1 1 calc R U . . .
C18_3 C -0.2200(6) 0.5407(8) 0.6193(5) 0.102(2) Uani 1 1 d . . . . .
H01H_3 H -0.266813 0.588241 0.621413 0.122 Uiso 1 1 calc R U . . .
N19_3 N 0.4383(4) 0.2927(4) 0.6023(4) 0.0784(15) Uani 1 1 d . . . . .
C20_3 C 0.4744(5) 0.3946(6) 0.6021(4) 0.0789(18) Uani 1 1 d . . . . .
H20_3 H 0.542842 0.414965 0.595751 0.095 Uiso 1 1 calc R U . . .
C21_3 C 0.4112(5) 0.4691(5) 0.6111(4) 0.0745(17) Uani 1 1 d . . . . .
H21_3 H 0.436760 0.539982 0.611021 0.089 Uiso 1 1 calc R U . . .
C22_3 C 0.3090(4) 0.4390(5) 0.6203(4) 0.0650(16) Uani 1 1 d . . . . .
C23_3 C 0.2760(5) 0.3343(5) 0.6232(5) 0.089(2) Uani 1 1 d . . . . .
H23_3 H 0.209194 0.312020 0.631494 0.106 Uiso 1 1 calc R U . . .
C24_3 C 0.3430(6) 0.2635(5) 0.6135(5) 0.093(2) Uani 1 1 d . . . . .
H01G_3 H 0.320541 0.192645 0.615030 0.112 Uiso 1 1 calc R U . . .
C25_3 C 0.5053(5) 0.2124(5) 0.5894(5) 0.093(2) Uani 1 1 d . . . . .
H01A_3 H 0.530313 0.215904 0.537136 0.111 Uiso 1 1 calc R U . . .
H01B_3 H 0.458766 0.138864 0.571952 0.111 Uiso 1 1 calc R U . . .
N26_3 N 0.6251(4) 0.3231(4) 0.7531(5) 0.0776(15) Uani 1 1 d . . . . .
C27_3 C 0.6061(5) 0.2337(6) 0.6794(6) 0.0820(19) Uani 1 1 d . . . . .
C28_3 C 0.6774(7) 0.1635(6) 0.6844(7) 0.103(2) Uani 1 1 d . . . . .
H28_3 H 0.661316 0.099487 0.633565 0.124 Uiso 1 1 calc R U . . .
C29_3 C 0.7709(7) 0.1904(7) 0.7650(8) 0.111(3) Uani 1 1 d . . . . .
H29_3 H 0.820110 0.144982 0.768874 0.133 Uiso 1 1 calc R U . . .
C30_3 C 0.7937(5) 0.2838(7) 0.8409(7) 0.098(2) Uani 1 1 d . . . . .
H30_3 H 0.858476 0.304030 0.895665 0.117 Uiso 1 1 calc R U . . .
C31_3 C 0.7164(6) 0.3460(5) 0.8322(6) 0.0775(18) Uani 1 1 d . . . . .
C32_3 C 0.7330(5) 0.4429(6) 0.9163(5) 0.091(2) Uani 1 1 d . . . . .
H00A_3 H 0.728632 0.417335 0.968987 0.110 Uiso 1 1 calc R U . . .
H00B_3 H 0.807482 0.490389 0.936969 0.110 Uiso 1 1 calc R U . . .
N33_3 N 0.6488(4) 0.5075(4) 0.8944(4) 0.0734(14) Uani 1 1 d . . . . .
C34_3 C 0.5450(6) 0.4688(5) 0.8917(4) 0.0754(17) Uani 1 1 d . . . . .
H34_3 H 0.526177 0.400175 0.898786 0.090 Uiso 1 1 calc R U . . .
C35_3 C 0.4672(5) 0.5293(5) 0.8788(4) 0.0714(17) Uani 1 1 d . . . . .
H35_3 H 0.395427 0.501705 0.876214 0.086 Uiso 1 1 calc R U . . .
C36_3 C 0.4961(5) 0.6322(5) 0.8695(4) 0.0654(16) Uani 1 1 d . . . . .
C37_3 C 0.6016(5) 0.6668(5) 0.8679(5) 0.0854(19) Uani 1 1 d . . . . .
H37_3 H 0.621708 0.733709 0.858386 0.102 Uiso 1 1 calc R U . . .
C38_3 C 0.6760(5) 0.6035(6) 0.8802(5) 0.086(2) Uani 1 1 d . . . . .
H38_3 H 0.746530 0.627346 0.878757 0.103 Uiso 1 1 calc R U . . .
C39_3 C 0.4180(5) 0.7038(5) 0.8668(4) 0.0648(16) Uani 1 1 d . . . . .
N40_3 N 0.3176(4) 0.6638(4) 0.8661(3) 0.0662(13) Uani 1 1 d . . . . .
C41_3 C 0.2532(5) 0.7349(5) 0.8676(4) 0.0687(16) Uani 1 1 d . . . . .
N42_3 N 0.2829(4) 0.8391(4) 0.8709(4) 0.0742(14) Uani 1 1 d . . . . .
C43_3 C 0.3866(6) 0.8709(5) 0.8724(4) 0.0684(16) Uani 1 1 d . . . . .
N44_3 N 0.4582(4) 0.8065(4) 0.8697(3) 0.0689(13) Uani 1 1 d . . . . .
N45_3 N 0.5073(6) 1.2068(4) 0.8950(4) 0.1022(18) Uani 1 1 d . . . . .
C46_3 C 0.5705(6) 1.1349(6) 0.8908(5) 0.096(2) Uani 1 1 d . . . . .
H46_3 H 0.643085 1.159737 0.893866 0.116 Uiso 1 1 calc R U . . .
C47_3 C 0.5345(6) 1.0253(5) 0.8823(5) 0.0845(19) Uani 1 1 d . . . . .
H47_3 H 0.581733 0.978281 0.879510 0.101 Uiso 1 1 calc R U . . .
C48_3 C 0.4274(5) 0.9876(5) 0.8780(4) 0.0740(17) Uani 1 1 d . . . . .
C49_3 C 0.3618(6) 1.0612(6) 0.8819(5) 0.093(2) Uani 1 1 d . . . . .
H01J_3 H 0.288996 1.039102 0.879491 0.112 Uiso 1 1 calc R U . . .
C50_3 C 0.4049(8) 1.1678(6) 0.8894(6) 0.108(2) Uani 1 1 d . . . . .
H01I_3 H 0.358481 1.215733 0.890537 0.129 Uiso 1 1 calc R U . . .
N51_3 N -0.0694(5) 0.6232(6) 0.8757(5) 0.1079(19) Uani 1 1 d . . . . .
C52_3 C -0.0311(7) 0.7264(8) 0.8824(7) 0.135(3) Uani 1 1 d . . . . .
H52_3 H -0.076624 0.774542 0.888716 0.162 Uiso 1 1 calc R U . . .
C53_3 C 0.0733(6) 0.7668(6) 0.8805(6) 0.116(3) Uani 1 1 d . . . . .
H01K_3 H 0.096863 0.840418 0.886386 0.140 Uiso 1 1 calc R U . . .
C54_3 C 0.1407(5) 0.6976(5) 0.8698(4) 0.0739(17) Uani 1 1 d . . . . .
C55_3 C 0.1016(5) 0.5891(5) 0.8606(4) 0.0772(18) Uani 1 1 d . . . . .
H55_3 H 0.144683 0.538995 0.852356 0.093 Uiso 1 1 calc R U . . .
C56_3 C -0.0033(6) 0.5563(6) 0.8639(5) 0.090(2) Uani 1 1 d . . . . .
H01C_3 H -0.029210 0.482920 0.857415 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B6_1 F9_1 1.273(12) . ?
B6_1 F10_1 1.288(12) . ?
B6_1 F7_1 1.289(13) . ?
B6_1 F8_1 1.290(7) . ?
B6A_1 F8A_1 1.290(7) . ?
B6A_1 F7A_1 1.323(13) . ?
B6A_1 F9A_1 1.335(13) . ?
B6A_1 F10A_1 1.341(13) . ?
B1B_2 F2B_2 1.290(12) . ?
B1B_2 F5B_2 1.348(12) . ?
B1B_2 F4B_2 1.366(10) . ?
B1B_2 F3B_2 1.372(11) . ?
B1'_2 F4'_2 1.360(12) . ?
B1'_2 F5'_2 1.373(12) . ?
B1'_2 F3'_2 1.388(12) . ?
B1'_2 F2'_2 1.448(12) . ?
N1_3 C6_3 1.302(9) . ?
N1_3 C2_3 1.335(12) . ?
C2_3 C3_3 1.389(12) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.385(9) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.359(9) . ?
C4_3 C7_3 1.475(8) . ?
C5_3 C6_3 1.380(9) . ?
C5_3 H01D_3 0.9300 . ?
C6_3 H01E_3 0.9300 . ?
C7_3 N8_3 1.337(7) . ?
C7_3 N12_3 1.348(7) . ?
N8_3 C9_3 1.331(7) . ?
C9_3 N10_3 1.338(7) . ?
C9_3 C16_3 1.481(8) . ?
N10_3 C11_3 1.333(6) . ?
C11_3 N12_3 1.313(7) . ?
C11_3 C22_3 1.484(7) . ?
N13_3 C18_3 1.313(9) . ?
N13_3 C14_3 1.333(8) . ?
C14_3 C15_3 1.376(9) . ?
C14_3 H01F_3 0.9300 . ?
C15_3 C16_3 1.382(8) . ?
C15_3 H15_3 0.9300 . ?
C16_3 C17_3 1.381(8) . ?
C17_3 C18_3 1.379(9) . ?
C17_3 H17_3 0.9300 . ?
C18_3 H01H_3 0.9300 . ?
N19_3 C24_3 1.315(7) . ?
N19_3 C20_3 1.336(7) . ?
N19_3 C25_3 1.470(7) . ?
C20_3 C21_3 1.367(7) . ?
C20_3 H20_3 0.9300 . ?
C21_3 C22_3 1.386(7) . ?
C21_3 H21_3 0.9300 . ?
C22_3 C23_3 1.378(7) . ?
C23_3 C24_3 1.370(8) . ?
C23_3 H23_3 0.9300 . ?
C24_3 H01G_3 0.9300 . ?
C25_3 C27_3 1.508(9) . ?
C25_3 H01A_3 0.9700 . ?
C25_3 H01B_3 0.9700 . ?
N26_3 C27_3 1.332(8) . ?
N26_3 C31_3 1.335(8) . ?
C27_3 C28_3 1.391(9) . ?
C28_3 C29_3 1.360(10) . ?
C28_3 H28_3 0.9300 . ?
C29_3 C30_3 1.373(10) . ?
C29_3 H29_3 0.9300 . ?
C30_3 C31_3 1.375(8) . ?
C30_3 H30_3 0.9300 . ?
C31_3 C32_3 1.494(9) . ?
C32_3 N33_3 1.483(7) . ?
C32_3 H00A_3 0.9700 . ?
C32_3 H00B_3 0.9700 . ?
N33_3 C38_3 1.334(7) . ?
N33_3 C34_3 1.348(7) . ?
C34_3 C35_3 1.367(7) . ?
C34_3 H34_3 0.9300 . ?
C35_3 C36_3 1.388(7) . ?
C35_3 H35_3 0.9300 . ?
C36_3 C37_3 1.385(8) . ?
C36_3 C39_3 1.472(7) . ?
C37_3 C38_3 1.357(8) . ?
C37_3 H37_3 0.9300 . ?
C38_3 H38_3 0.9300 . ?
C39_3 N40_3 1.323(7) . ?
C39_3 N44_3 1.340(7) . ?
N40_3 C41_3 1.335(6) . ?
C41_3 N42_3 1.332(7) . ?
C41_3 C54_3 1.480(8) . ?
N42_3 C43_3 1.338(7) . ?
C43_3 N44_3 1.344(7) . ?
C43_3 C48_3 1.498(8) . ?
N45_3 C50_3 1.315(9) . ?
N45_3 C46_3 1.334(8) . ?
C46_3 C47_3 1.387(8) . ?
C46_3 H46_3 0.9300 . ?
C47_3 C48_3 1.376(8) . ?
C47_3 H47_3 0.9300 . ?
C48_3 C49_3 1.375(8) . ?
C49_3 C50_3 1.372(9) . ?
C49_3 H01J_3 0.9300 . ?
C50_3 H01I_3 0.9300 . ?
N51_3 C52_3 1.322(9) . ?
N51_3 C56_3 1.328(8) . ?
C52_3 C53_3 1.388(10) . ?
C52_3 H52_3 0.9300 . ?
C53_3 C54_3 1.361(8) . ?
C53_3 H01K_3 0.9300 . ?
C54_3 C55_3 1.377(8) . ?
C55_3 C56_3 1.383(8) . ?
C55_3 H55_3 0.9300 . ?
C56_3 H01C_3 0.9300 . ?

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
F9_1 B6_1 F10_1 106.7(9) . . ?
F9_1 B6_1 F7_1 110.8(11) . . ?
F10_1 B6_1 F7_1 109.2(12) . . ?
F9_1 B6_1 F8_1 111.9(10) . . ?
F10_1 B6_1 F8_1 110.2(9) . . ?
F7_1 B6_1 F8_1 107.9(10) . . ?
F8A_1 B6A_1 F7A_1 110.6(11) . . ?
F8A_1 B6A_1 F9A_1 113.5(11) . . ?
F7A_1 B6A_1 F9A_1 108.0(11) . . ?
F8A_1 B6A_1 F10A_1 112.0(9) . . ?
F7A_1 B6A_1 F10A_1 108.4(11) . . ?
F9A_1 B6A_1 F10A_1 104.1(9) . . ?
F2B_2 B1B_2 F5B_2 114.8(9) . . ?
F2B_2 B1B_2 F4B_2 113.7(9) . . ?
F5B_2 B1B_2 F4B_2 110.0(9) . . ?
F2B_2 B1B_2 F3B_2 111.6(9) . . ?
F5B_2 B1B_2 F3B_2 100.0(8) . . ?
F4B_2 B1B_2 F3B_2 105.5(8) . . ?
F4'_2 B1'_2 F5'_2 116.3(9) . . ?
F4'_2 B1'_2 F3'_2 111.0(9) . . ?
F5'_2 B1'_2 F3'_2 115.6(9) . . ?
F4'_2 B1'_2 F2'_2 107.0(9) . . ?
F5'_2 B1'_2 F2'_2 101.9(8) . . ?
F3'_2 B1'_2 F2'_2 103.3(8) . . ?
C6_3 N1_3 C2_3 116.1(7) . . ?
N1_3 C2_3 C3_3 125.5(8) . . ?
N1_3 C2_3 H2_3 117.3 . . ?
C3_3 C2_3 H2_3 117.3 . . ?
C4_3 C3_3 C2_3 116.6(8) . . ?
C4_3 C3_3 H3_3 121.7 . . ?
C2_3 C3_3 H3_3 121.7 . . ?
C5_3 C4_3 C3_3 117.7(6) . . ?
C5_3 C4_3 C7_3 122.7(6) . . ?
C3_3 C4_3 C7_3 119.5(6) . . ?
C4_3 C5_3 C6_3 121.0(6) . . ?
C4_3 C5_3 H01D_3 119.5 . . ?
C6_3 C5_3 H01D_3 119.5 . . ?
N1_3 C6_3 C5_3 123.0(7) . . ?
N1_3 C6_3 H01E_3 118.5 . . ?
C5_3 C6_3 H01E_3 118.5 . . ?
N8_3 C7_3 N12_3 124.7(5) . . ?
N8_3 C7_3 C4_3 119.3(6) . . ?
N12_3 C7_3 C4_3 116.1(6) . . ?
C9_3 N8_3 C7_3 115.6(5) . . ?
N8_3 C9_3 N10_3 124.0(5) . . ?
N8_3 C9_3 C16_3 118.4(6) . . ?
N10_3 C9_3 C16_3 117.6(6) . . ?
C11_3 N10_3 C9_3 115.2(5) . . ?
N12_3 C11_3 N10_3 126.2(5) . . ?
N12_3 C11_3 C22_3 117.6(5) . . ?
N10_3 C11_3 C22_3 116.3(5) . . ?
C11_3 N12_3 C7_3 114.3(5) . . ?
C18_3 N13_3 C14_3 116.9(6) . . ?
N13_3 C14_3 C15_3 123.5(7) . . ?
N13_3 C14_3 H01F_3 118.2 . . ?
C15_3 C14_3 H01F_3 118.2 . . ?
C14_3 C15_3 C16_3 118.8(6) . . ?
C14_3 C15_3 H15_3 120.6 . . ?
C16_3 C15_3 H15_3 120.6 . . ?
C17_3 C16_3 C15_3 118.0(5) . . ?
C17_3 C16_3 C9_3 121.3(6) . . ?
C15_3 C16_3 C9_3 120.7(6) . . ?
C18_3 C17_3 C16_3 118.6(7) . . ?
C18_3 C17_3 H17_3 120.7 . . ?
C16_3 C17_3 H17_3 120.7 . . ?
N13_3 C18_3 C17_3 124.2(7) . . ?
N13_3 C18_3 H01H_3 117.9 . . ?
C17_3 C18_3 H01H_3 117.9 . . ?
C24_3 N19_3 C20_3 120.6(5) . . ?
C24_3 N19_3 C25_3 119.6(5) . . ?
C20_3 N19_3 C25_3 119.8(5) . . ?
N19_3 C20_3 C21_3 120.3(5) . . ?
N19_3 C20_3 H20_3 119.8 . . ?
C21_3 C20_3 H20_3 119.8 . . ?
C20_3 C21_3 C22_3 120.0(5) . . ?
C20_3 C21_3 H21_3 120.0 . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C23_3 C22_3 C21_3 118.0(5) . . ?
C23_3 C22_3 C11_3 122.2(5) . . ?
C21_3 C22_3 C11_3 119.7(5) . . ?
C24_3 C23_3 C22_3 119.1(5) . . ?
C24_3 C23_3 H23_3 120.5 . . ?
C22_3 C23_3 H23_3 120.5 . . ?
N19_3 C24_3 C23_3 121.9(6) . . ?
N19_3 C24_3 H01G_3 119.1 . . ?
C23_3 C24_3 H01G_3 119.1 . . ?
N19_3 C25_3 C27_3 111.8(5) . . ?
N19_3 C25_3 H01A_3 109.3 . . ?
C27_3 C25_3 H01A_3 109.3 . . ?
N19_3 C25_3 H01B_3 109.3 . . ?
C27_3 C25_3 H01B_3 109.3 . . ?
H01A_3 C25_3 H01B_3 107.9 . . ?
C27_3 N26_3 C31_3 118.5(6) . . ?
N26_3 C27_3 C28_3 121.4(7) . . ?
N26_3 C27_3 C25_3 117.4(6) . . ?
C28_3 C27_3 C25_3 121.1(8) . . ?
C29_3 C28_3 C27_3 118.7(7) . . ?
C29_3 C28_3 H28_3 120.7 . . ?
C27_3 C28_3 H28_3 120.7 . . ?
C28_3 C29_3 C30_3 120.8(6) . . ?
C28_3 C29_3 H29_3 119.6 . . ?
C30_3 C29_3 H29_3 119.6 . . ?
C29_3 C30_3 C31_3 117.0(7) . . ?
C29_3 C30_3 H30_3 121.5 . . ?
C31_3 C30_3 H30_3 121.5 . . ?
N26_3 C31_3 C30_3 123.6(7) . . ?
N26_3 C31_3 C32_3 117.7(6) . . ?
C30_3 C31_3 C32_3 118.7(8) . . ?
N33_3 C32_3 C31_3 112.9(5) . . ?
N33_3 C32_3 H00A_3 109.0 . . ?
C31_3 C32_3 H00A_3 109.0 . . ?
N33_3 C32_3 H00B_3 109.0 . . ?
C31_3 C32_3 H00B_3 109.0 . . ?
H00A_3 C32_3 H00B_3 107.8 . . ?
C38_3 N33_3 C34_3 120.6(5) . . ?
C38_3 N33_3 C32_3 120.8(5) . . ?
C34_3 N33_3 C32_3 118.6(5) . . ?
N33_3 C34_3 C35_3 120.6(5) . . ?
N33_3 C34_3 H34_3 119.7 . . ?
C35_3 C34_3 H34_3 119.7 . . ?
C34_3 C35_3 C36_3 119.5(5) . . ?
C34_3 C35_3 H35_3 120.2 . . ?
C36_3 C35_3 H35_3 120.2 . . ?
C37_3 C36_3 C35_3 118.1(5) . . ?
C37_3 C36_3 C39_3 121.7(5) . . ?
C35_3 C36_3 C39_3 120.2(5) . . ?
C38_3 C37_3 C36_3 120.3(5) . . ?
C38_3 C37_3 H37_3 119.8 . . ?
C36_3 C37_3 H37_3 119.8 . . ?
N33_3 C38_3 C37_3 120.7(5) . . ?
N33_3 C38_3 H38_3 119.7 . . ?
C37_3 C38_3 H38_3 119.7 . . ?
N40_3 C39_3 N44_3 125.9(5) . . ?
N40_3 C39_3 C36_3 118.1(5) . . ?
N44_3 C39_3 C36_3 116.0(5) . . ?
C39_3 N40_3 C41_3 114.6(5) . . ?
N42_3 C41_3 N40_3 125.6(5) . . ?
N42_3 C41_3 C54_3 116.4(5) . . ?
N40_3 C41_3 C54_3 118.0(5) . . ?
C41_3 N42_3 C43_3 114.6(5) . . ?
N42_3 C43_3 N44_3 125.2(5) . . ?
N42_3 C43_3 C48_3 118.0(5) . . ?
N44_3 C43_3 C48_3 116.8(6) . . ?
C39_3 N44_3 C43_3 114.1(5) . . ?
C50_3 N45_3 C46_3 115.9(6) . . ?
N45_3 C46_3 C47_3 124.0(6) . . ?
N45_3 C46_3 H46_3 118.0 . . ?
C47_3 C46_3 H46_3 118.0 . . ?
C48_3 C47_3 C46_3 118.5(6) . . ?
C48_3 C47_3 H47_3 120.7 . . ?
C46_3 C47_3 H47_3 120.7 . . ?
C49_3 C48_3 C47_3 117.8(5) . . ?
C49_3 C48_3 C43_3 121.9(6) . . ?
C47_3 C48_3 C43_3 120.3(5) . . ?
C50_3 C49_3 C48_3 119.2(6) . . ?
C50_3 C49_3 H01J_3 120.4 . . ?
C48_3 C49_3 H01J_3 120.4 . . ?
N45_3 C50_3 C49_3 124.6(7) . . ?
N45_3 C50_3 H01I_3 117.7 . . ?
C49_3 C50_3 H01I_3 117.7 . . ?
C52_3 N51_3 C56_3 116.4(6) . . ?
N51_3 C52_3 C53_3 123.6(6) . . ?
N51_3 C52_3 H52_3 118.2 . . ?
C53_3 C52_3 H52_3 118.2 . . ?
C54_3 C53_3 C52_3 119.3(7) . . ?
C54_3 C53_3 H01K_3 120.3 . . ?
C52_3 C53_3 H01K_3 120.3 . . ?
C53_3 C54_3 C55_3 118.1(5) . . ?
C53_3 C54_3 C41_3 122.3(6) . . ?
C55_3 C54_3 C41_3 119.6(5) . . ?
C54_3 C55_3 C56_3 118.5(6) . . ?
C54_3 C55_3 H55_3 120.7 . . ?
C56_3 C55_3 H55_3 120.7 . . ?
N51_3 C56_3 C55_3 124.1(6) . . ?
N51_3 C56_3 H01C_3 118.0 . . ?
C55_3 C56_3 H01C_3 118.0 . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.051




# start Validation Reply Form
_vrf_THETM01_zyf-054-3-l3_sq_s   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals diffract weekly in nature, possibly due to a large amount of amorphous 
solvents and highly-disordered counterions existing in the unit cell. 
There was just no significant diffraction intensity 
at high angles.
;
_vrf_PLAT088_zyf-054-3-l3_sq_s   
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.24 Note
RESPONSE: The alert result from the high level of thermal motion of the framework.
;
_vrf_PLAT340_zyf-054-3-l3_sq_s   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01086 Ang.
RESPONSE: Due to the reason described above, the resolution of the data is poor even when
 we collected thedata on micro-focus metaljet diffractometer using Ga radiation 
(wavelength = 1.3405 angstrom).
;
# end Validation Reply Form

