# 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_mo_4907_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1972065'
loop_
_audit_author_name
_audit_author_address
'qiangyu zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Eu2 Pt2 C88 H104 N16 O8, 6[CF3SO3], 6[H2O], 4[CH3CN], 4[C4H10O]'
_chemical_formula_sum            'Eu2 Pt2 C120 H175 F18 N21 O36 S6'
_chemical_formula_weight         3716.26
_smtbx_masks_special_details     
;
A solvent mask was calculated and 2208 electrons were
found in a volume of 7037Å^3 in 2 voids per unit cell.
This is consistent with the presence of 4[CF3SO3], 4[CH3CN] and 4[C4H10O]
per Formula Unit which account for 2214 electrons per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.009 -0.001 7037 2208 4[CF3SO3];4[CH3CN];4[C4H10O]
2 0.148 0.361 0.089 7 1 ' '
3 0.148 0.639 0.589 7 1 ' '
4 0.352 0.861 0.411 7 1 ' '
5 0.352 0.139 0.911 7 1 ' '
6 0.648 0.861 0.089 7 1 ' '
7 0.648 0.139 0.589 7 1 ' '
8 0.852 0.361 0.411 7 1 ' '
9 0.852 0.639 0.911 7 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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'
Eu Eu -0.1578 3.6682 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.9232(10)
_cell_length_b                   22.2447(10)
_cell_length_c                   36.0709(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.290(2)
_cell_angle_gamma                90
_cell_volume                     16269.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    275(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.03

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             7480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.645
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      275(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            268204
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         26.962
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17640
_reflns_number_gt                13570
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0685P)²+54.5375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17640
_refine_ls_number_parameters     741
_refine_ls_number_restraints     866
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.064
_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
N1_1 N 0.3359(3) 0.8279(2) 0.52295(16) 0.0640(13) Uani 1 1 d . U . . .
C2_1 C 0.3638(4) 0.8574(3) 0.4980(2) 0.084(2) Uani 1 1 d . U . . .
H2_1 H 0.379972 0.835361 0.480375 0.100 Uiso 1 1 calc R U . . .
C3_1 C 0.3687(5) 0.9185(3) 0.4980(3) 0.101(3) Uani 1 1 d . U . . .
H3_1 H 0.388307 0.937838 0.480778 0.121 Uiso 1 1 calc R U . . .
C4_1 C 0.3446(4) 0.9512(3) 0.5238(3) 0.099(3) Uani 1 1 d . U . . .
H4_1 H 0.347857 0.992859 0.524251 0.118 Uiso 1 1 calc R U . . .
C5_1 C 0.3159(4) 0.9224(3) 0.5484(2) 0.086(2) Uani 1 1 d . U . . .
H5_1 H 0.299611 0.944405 0.565923 0.103 Uiso 1 1 calc R U . . .
C6_1 C 0.3106(3) 0.8600(3) 0.54772(19) 0.0645(15) Uani 1 1 d . U . . .
C7_1 C 0.2790(3) 0.8238(3) 0.57229(18) 0.0636(15) Uani 1 1 d . U . . .
C8_1 C 0.2503(4) 0.8485(3) 0.6005(2) 0.085(2) Uani 1 1 d . U . . .
H8_1 H 0.250436 0.889914 0.604164 0.102 Uiso 1 1 calc R U . . .
C9_1 C 0.2230(4) 0.8125(4) 0.6219(2) 0.092(2) Uani 1 1 d . U . . .
H9_1 H 0.204414 0.828688 0.640609 0.110 Uiso 1 1 calc R U . . .
C10_1 C 0.2224(4) 0.7517(4) 0.6161(2) 0.089(2) Uani 1 1 d . U . . .
H10_1 H 0.202021 0.726208 0.630138 0.106 Uiso 1 1 calc R U . . .
C11_1 C 0.2527(4) 0.7284(3) 0.5889(2) 0.0753(19) Uani 1 1 d . U . . .
H11_1 H 0.253538 0.687041 0.585454 0.090 Uiso 1 1 calc R U . . .
N12_1 N 0.2806(3) 0.7641(2) 0.56775(14) 0.0596(12) Uani 1 1 d . U . . .
PT13_1 Pt 0.32765(2) 0.73589(2) 0.52673(2) 0.05168(8) Uani 1 1 d . U . . .
C14_1 C 0.3781(3) 0.7188(2) 0.48917(16) 0.0529(13) Uani 1 1 d . U . . .
C15_1 C 0.4102(3) 0.7136(3) 0.46596(18) 0.0597(14) Uani 1 1 d . U . . .
C16_1 C 0.4476(3) 0.7066(2) 0.43845(16) 0.0522(12) Uani 1 1 d . U . . .
C17_1 C 0.4821(3) 0.7544(2) 0.42691(16) 0.0528(13) Uani 1 1 d . U . . .
H17_1 H 0.479780 0.792839 0.436628 0.063 Uiso 1 1 calc R U . . .
C18_1 C 0.5194(3) 0.7436(2) 0.40092(15) 0.0457(11) Uani 1 1 d . U . . .
N19_1 N 0.5259(2) 0.68880(18) 0.38701(12) 0.0445(9) Uani 1 1 d . U . . .
C20_1 C 0.5629(3) 0.7881(2) 0.38673(16) 0.0513(12) Uani 1 1 d . U . . .
O21_1 O 0.6156(2) 0.76792(16) 0.38190(13) 0.0620(10) Uani 1 1 d . U . . .
N22_1 N 0.5450(3) 0.8443(2) 0.37769(16) 0.0649(13) Uani 1 1 d . U . . .
C23_1 C 0.4801(3) 0.8712(3) 0.3783(2) 0.0728(17) Uani 1 1 d . U . . .
H23A_1 H 0.449866 0.839468 0.381184 0.087 Uiso 1 1 calc R U . . .
H23B_1 H 0.461774 0.891164 0.354080 0.087 Uiso 1 1 calc R U . . .
C24_1 C 0.4861(5) 0.9170(4) 0.4112(3) 0.110(3) Uani 1 1 d . U . . .
H24A_1 H 0.511970 0.950742 0.406870 0.166 Uiso 1 1 calc R U . . .
H24B_1 H 0.507261 0.898195 0.435035 0.166 Uiso 1 1 calc R U . . .
H24C_1 H 0.442995 0.930486 0.412147 0.166 Uiso 1 1 calc R U . . .
C25_1 C 0.5889(5) 0.8804(3) 0.3588(3) 0.105(3) Uani 1 1 d D U . . .
H25A_1 H 0.634597 0.870969 0.370801 0.126 Uiso 1 1 calc R U . . .
H25B_1 H 0.582310 0.922853 0.362892 0.126 Uiso 1 1 calc R U . . .
C26_1 C 0.5760(6) 0.8687(5) 0.3162(3) 0.147(5) Uani 1 1 d D U . . .
H26A_1 H 0.530064 0.874958 0.304411 0.221 Uiso 1 1 calc R U . . .
H26B_1 H 0.587747 0.828043 0.312007 0.221 Uiso 1 1 calc R U . . .
H26C_1 H 0.601958 0.895820 0.305210 0.221 Uiso 1 1 calc R U . . .
C27_1 C 0.4532(3) 0.6501(2) 0.42236(16) 0.0532(13) Uani 1 1 d . U . . .
H27_1 H 0.430525 0.617297 0.428829 0.064 Uiso 1 1 calc R U . . .
C28_1 C 0.4924(3) 0.6429(2) 0.39689(15) 0.0458(11) Uani 1 1 d . U . . .
C29_1 C 0.5095(3) 0.5840(2) 0.38094(16) 0.0490(11) Uani 1 1 d . U . . .
O30_1 O 0.56751(19) 0.58002(15) 0.37748(11) 0.0525(9) Uani 1 1 d . U . . .
N31_1 N 0.4681(2) 0.5387(2) 0.37253(16) 0.0645(13) Uani 1 1 d . U . . .
C32_1 C 0.4937(4) 0.4832(3) 0.3590(3) 0.090(2) Uani 1 1 d . U . . .
H32A_1 H 0.466405 0.449348 0.362387 0.108 Uiso 1 1 calc R U . . .
H32B_1 H 0.538237 0.475736 0.373992 0.108 Uiso 1 1 calc R U . . .
C33_1 C 0.4934(5) 0.4892(5) 0.3165(3) 0.130(4) Uani 1 1 d . U . . .
H33A_1 H 0.449378 0.497209 0.301804 0.195 Uiso 1 1 calc R U . . .
H33B_1 H 0.509012 0.452540 0.307826 0.195 Uiso 1 1 calc R U . . .
H33C_1 H 0.521812 0.521777 0.313395 0.195 Uiso 1 1 calc R U . . .
C34_1 C 0.3975(3) 0.5418(3) 0.3697(2) 0.086(2) Uani 1 1 d . U . . .
H34A_1 H 0.374091 0.524920 0.345296 0.103 Uiso 1 1 calc R U . . .
H34B_1 H 0.384686 0.583641 0.370038 0.103 Uiso 1 1 calc R U . . .
C35_1 C 0.3769(4) 0.5090(4) 0.4012(3) 0.122(4) Uani 1 1 d . U . . .
H35A_1 H 0.331210 0.516888 0.399657 0.182 Uiso 1 1 calc R U . . .
H35B_1 H 0.403126 0.522473 0.425537 0.182 Uiso 1 1 calc R U . . .
H35C_1 H 0.383227 0.466552 0.398720 0.182 Uiso 1 1 calc R U . . .
C36_1 C 0.3185(3) 0.6502(2) 0.53578(16) 0.0550(14) Uani 1 1 d . U . . .
C37_1 C 0.3119(3) 0.5988(2) 0.54355(17) 0.0604(15) Uani 1 1 d . U . . .
C38_1 C 0.3037(3) 0.5391(2) 0.55679(15) 0.0530(13) Uani 1 1 d . U . . .
C39_1 C 0.3092(3) 0.4876(2) 0.53578(15) 0.0549(13) Uani 1 1 d . U . . .
H39_1 H 0.314821 0.491055 0.511097 0.066 Uiso 1 1 calc R U . . .
C40_1 C 0.3062(3) 0.4316(2) 0.55154(14) 0.0473(11) Uani 1 1 d . U . . .
N41_1 N 0.2978(2) 0.42422(18) 0.58711(12) 0.0452(9) Uani 1 1 d . U . . .
C42_1 C 0.3199(3) 0.3721(2) 0.53518(14) 0.0479(11) Uani 1 1 d . U . . .
O43_1 O 0.3529(2) 0.33586(16) 0.55853(10) 0.0561(9) Uani 1 1 d . U . . .
N44_1 N 0.2983(3) 0.3581(2) 0.49847(13) 0.0623(12) Uani 1 1 d . U . . .
C45_1 C 0.3182(4) 0.3004(3) 0.4857(2) 0.086(2) Uani 1 1 d . U . . .
H45A_1 H 0.286364 0.288110 0.462564 0.103 Uiso 1 1 calc R U . . .
H45B_1 H 0.318344 0.270223 0.505188 0.103 Uiso 1 1 calc R U . . .
C46_1 C 0.3855(5) 0.3036(5) 0.4781(3) 0.126(4) Uani 1 1 d . U . . .
H46A_1 H 0.398736 0.264247 0.472047 0.189 Uiso 1 1 calc R U . . .
H46B_1 H 0.416509 0.318616 0.500376 0.189 Uiso 1 1 calc R U . . .
H46C_1 H 0.384247 0.330150 0.456907 0.189 Uiso 1 1 calc R U . . .
C47A_1 C 0.2438(15) 0.388(2) 0.4716(7) 0.062(4) Uani 0.468(14) 1 d D U P A 1
H47A_1 H 0.224557 0.418467 0.484795 0.074 Uiso 0.468(14) 1 calc R U P A 1
H47B_1 H 0.209770 0.359080 0.460516 0.074 Uiso 0.468(14) 1 calc R U P A 1
C48A_1 C 0.2701(9) 0.4170(7) 0.4403(4) 0.081(5) Uani 0.468(14) 1 d D U P A 1
H48A_1 H 0.292646 0.387355 0.428902 0.122 Uiso 0.468(14) 1 calc R U P A 1
H48B_1 H 0.300271 0.448619 0.451043 0.122 Uiso 0.468(14) 1 calc R U P A 1
H48C_1 H 0.234148 0.433427 0.421092 0.122 Uiso 0.468(14) 1 calc R U P A 1
C47B_1 C 0.2609(13) 0.3967(17) 0.4694(7) 0.076(5) Uani 0.532(14) 1 d D U P A 2
H47C_1 H 0.284105 0.402800 0.449473 0.091 Uiso 0.532(14) 1 calc R U P A 2
H47D_1 H 0.254630 0.435533 0.480206 0.091 Uiso 0.532(14) 1 calc R U P A 2
C48B_1 C 0.1949(9) 0.3672(9) 0.4529(6) 0.122(7) Uani 0.532(14) 1 d D U P A 2
H48D_1 H 0.198722 0.339949 0.432870 0.183 Uiso 0.532(14) 1 calc R U P A 2
H48E_1 H 0.162701 0.397434 0.442617 0.183 Uiso 0.532(14) 1 calc R U P A 2
H48F_1 H 0.181490 0.345384 0.472638 0.183 Uiso 0.532(14) 1 calc R U P A 2
C49_1 C 0.2925(3) 0.5308(2) 0.59352(15) 0.0526(12) Uani 1 1 d . U . . .
H49_1 H 0.287609 0.563805 0.608368 0.063 Uiso 1 1 calc R U . . .
C50_1 C 0.2890(3) 0.4733(2) 0.60717(14) 0.0465(11) Uani 1 1 d . U . . .
C51_1 C 0.2871(3) 0.4563(2) 0.64747(15) 0.0508(12) Uani 1 1 d . U . . .
O52_1 O 0.31907(19) 0.41176(16) 0.66162(10) 0.0525(9) Uani 1 1 d . U . . .
N53_1 N 0.2532(3) 0.4889(2) 0.66731(15) 0.0735(15) Uani 1 1 d . U . . .
C54_1 C 0.2616(5) 0.4720(4) 0.7079(2) 0.106(3) Uani 1 1 d . U . . .
H54A_1 H 0.259825 0.428605 0.710041 0.127 Uiso 1 1 calc R U . . .
H54B_1 H 0.225740 0.488847 0.717251 0.127 Uiso 1 1 calc R U . . .
C55_1 C 0.3261(7) 0.4944(6) 0.7321(3) 0.164(5) Uani 1 1 d . U . . .
H55A_1 H 0.360518 0.486188 0.719529 0.247 Uiso 1 1 calc R U . . .
H55B_1 H 0.335662 0.474431 0.756481 0.247 Uiso 1 1 calc R U . . .
H55C_1 H 0.323324 0.536965 0.735911 0.247 Uiso 1 1 calc R U . . .
C56_1 C 0.2016(4) 0.5329(3) 0.6507(2) 0.091(2) Uani 1 1 d . U . . .
H56A_1 H 0.160030 0.519498 0.655225 0.110 Uiso 1 1 calc R U . . .
H56B_1 H 0.196437 0.534568 0.623259 0.110 Uiso 1 1 calc R U . . .
C57_1 C 0.2162(6) 0.5944(4) 0.6668(3) 0.125(4) Uani 1 1 d . U . . .
H57A_1 H 0.260537 0.605242 0.666600 0.188 Uiso 1 1 calc R U . . .
H57B_1 H 0.211567 0.595135 0.692638 0.188 Uiso 1 1 calc R U . . .
H57C_1 H 0.185990 0.622586 0.651618 0.188 Uiso 1 1 calc R U . . .
EU58_1 Eu 0.63951(2) 0.66424(2) 0.37333(2) 0.04199(8) Uani 1 1 d . U . . .
O1_3 O 0.7497(2) 0.7021(2) 0.40235(13) 0.0671(11) Uani 1 1 d D . . . .
H1A_3 H 0.779(2) 0.687(3) 0.4183(15) 0.081 Uiso 1 1 d D U . . .
H1B_3 H 0.768(3) 0.722(3) 0.3897(17) 0.081 Uiso 1 1 d D U . . .
O2_3 O 0.6829(2) 0.7185(2) 0.32565(13) 0.0730(12) Uani 1 1 d D . . . .
H2A_3 H 0.689(3) 0.695(3) 0.3101(17) 0.088 Uiso 1 1 d D U . . .
H2B_3 H 0.7180(18) 0.732(3) 0.335(2) 0.088 Uiso 1 1 d D U . . .
O3_3 O 0.5604(2) 0.6630(3) 0.31150(12) 0.0750(13) Uani 1 1 d D . . . .
H3A_3 H 0.526(2) 0.649(3) 0.310(2) 0.090 Uiso 1 1 d D U . . .
H3B_3 H 0.575(3) 0.662(3) 0.2934(13) 0.090 Uiso 1 1 d D U . . .
C1_2 C 0.3751(8) 0.7598(9) 0.2864(5) 0.139(5) Uani 0.540(9) 1 d D U P B 1
F2_2 F 0.4301(10) 0.7726(9) 0.3130(5) 0.209(8) Uani 0.540(9) 1 d D U P B 1
F3_2 F 0.3232(11) 0.7754(9) 0.2991(5) 0.195(7) Uani 0.540(9) 1 d D U P B 1
F4_2 F 0.3738(10) 0.7940(9) 0.2566(5) 0.184(7) Uani 0.540(9) 1 d D U P B 1
S5_2 S 0.3700(5) 0.6832(6) 0.2790(3) 0.099(3) Uani 0.540(9) 1 d D U P B 1
O6_2 O 0.4290(5) 0.6660(7) 0.2665(3) 0.120(5) Uani 0.540(9) 1 d D U P B 1
O7_2 O 0.3117(5) 0.6740(6) 0.2475(3) 0.099(3) Uani 0.540(9) 1 d D U P B 1
O8_2 O 0.3679(7) 0.6542(8) 0.3147(3) 0.141(5) Uani 0.540(9) 1 d D U P B 1
C1'_2 C 0.3770(9) 0.7453(9) 0.2912(5) 0.117(5) Uani 0.460(9) 1 d D U P B 2
F2'_2 F 0.3270(13) 0.7796(11) 0.2712(7) 0.218(11) Uani 0.460(9) 1 d D U P B 2
F3'_2 F 0.3837(11) 0.7597(9) 0.3287(5) 0.168(7) Uani 0.460(9) 1 d D U P B 2
F4'_2 F 0.4303(13) 0.7698(8) 0.2818(7) 0.185(7) Uani 0.460(9) 1 d D U P B 2
S5'_2 S 0.3707(5) 0.6686(5) 0.2829(2) 0.0672(19) Uani 0.460(9) 1 d D U P B 2
O6'_2 O 0.4297(5) 0.6441(6) 0.3080(3) 0.101(4) Uani 0.460(9) 1 d D U P B 2
O7'_2 O 0.3639(7) 0.6663(6) 0.2435(3) 0.102(4) Uani 0.460(9) 1 d D U P B 2
O8'_2 O 0.3127(6) 0.6524(9) 0.2964(4) 0.130(5) Uani 0.460(9) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 C6_1 1.350(7) . ?
N1_1 C2_1 1.357(8) . ?
N1_1 PT13_1 2.061(5) . ?
C2_1 C3_1 1.363(9) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.370(11) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.349(11) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.393(9) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.469(9) . ?
C7_1 N12_1 1.339(7) . ?
C7_1 C8_1 1.415(8) . ?
C8_1 C9_1 1.334(11) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.370(11) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.393(9) . ?
C10_1 H10_1 0.9300 . ?
C11_1 N12_1 1.331(8) . ?
C11_1 H11_1 0.9300 . ?
N12_1 PT13_1 2.067(4) . ?
PT13_1 C14_1 1.949(5) . ?
PT13_1 C36_1 1.951(5) . ?
C14_1 C15_1 1.201(7) . ?
C15_1 C16_1 1.416(7) . ?
C16_1 C27_1 1.403(7) . ?
C16_1 C17_1 1.403(8) . ?
C17_1 C18_1 1.382(7) . ?
C17_1 H17_1 0.9300 . ?
C18_1 N19_1 1.337(6) . ?
C18_1 C20_1 1.516(7) . ?
N19_1 C28_1 1.336(6) . ?
N19_1 EU58_1 2.602(4) . ?
C20_1 O21_1 1.242(6) . ?
C20_1 N22_1 1.321(7) . ?
O21_1 EU58_1 2.396(4) . ?
N22_1 C23_1 1.491(8) . ?
N22_1 C25_1 1.505(9) . ?
C23_1 C24_1 1.546(10) . ?
C23_1 H23A_1 0.9700 . ?
C23_1 H23B_1 0.9700 . ?
C24_1 H24A_1 0.9600 . ?
C24_1 H24B_1 0.9600 . ?
C24_1 H24C_1 0.9600 . ?
C25_1 C26_1 1.515(12) . ?
C25_1 H25A_1 0.9700 . ?
C25_1 H25B_1 0.9700 . ?
C26_1 H26A_1 0.9600 . ?
C26_1 H26B_1 0.9600 . ?
C26_1 H26C_1 0.9600 . ?
C27_1 C28_1 1.383(7) . ?
C27_1 H27_1 0.9300 . ?
C28_1 C29_1 1.509(7) . ?
C29_1 O30_1 1.253(6) . ?
C29_1 N31_1 1.315(7) . ?
O30_1 EU58_1 2.432(4) . ?
N31_1 C34_1 1.456(8) . ?
N31_1 C32_1 1.476(8) . ?
C32_1 C33_1 1.538(13) . ?
C32_1 H32A_1 0.9700 . ?
C32_1 H32B_1 0.9700 . ?
C33_1 H33A_1 0.9600 . ?
C33_1 H33B_1 0.9600 . ?
C33_1 H33C_1 0.9600 . ?
C34_1 C35_1 1.503(12) . ?
C34_1 H34A_1 0.9700 . ?
C34_1 H34B_1 0.9700 . ?
C35_1 H35A_1 0.9600 . ?
C35_1 H35B_1 0.9600 . ?
C35_1 H35C_1 0.9600 . ?
C36_1 C37_1 1.193(8) . ?
C37_1 C38_1 1.437(7) . ?
C38_1 C39_1 1.394(7) . ?
C38_1 C49_1 1.413(7) . ?
C39_1 C40_1 1.377(7) . ?
C39_1 H39_1 0.9300 . ?
C40_1 N41_1 1.347(6) . ?
C40_1 C42_1 1.505(7) . ?
N41_1 C50_1 1.348(6) . ?
N41_1 EU58_1 2.589(4) 5_666 ?
C42_1 O43_1 1.244(6) . ?
C42_1 N44_1 1.326(7) . ?
O43_1 EU58_1 2.423(3) 5_666 ?
N44_1 C47B_1 1.43(3) . ?
N44_1 C45_1 1.458(7) . ?
N44_1 C47A_1 1.46(4) . ?
C45_1 C46_1 1.502(12) . ?
C45_1 H45A_1 0.9700 . ?
C45_1 H45B_1 0.9700 . ?
C46_1 H46A_1 0.9600 . ?
C46_1 H46B_1 0.9600 . ?
C46_1 H46C_1 0.9600 . ?
C47A_1a C48A_1 1.516(18) . ?
C47A_1a H47A_1 0.9700 . ?
C47A_1a H47B_1 0.9700 . ?
C48A_1a H48A_1 0.9600 . ?
C48A_1a H48B_1 0.9600 . ?
C48A_1a H48C_1 0.9600 . ?
C47B_1b C48B_1 1.512(17) . ?
C47B_1b H47C_1 0.9700 . ?
C47B_1b H47D_1 0.9700 . ?
C48B_1b H48D_1 0.9600 . ?
C48B_1b H48E_1 0.9600 . ?
C48B_1b H48F_1 0.9600 . ?
C49_1 C50_1 1.378(7) . ?
C49_1 H49_1 0.9300 . ?
C50_1 C51_1 1.512(7) . ?
C51_1 O52_1 1.233(6) . ?
C51_1 N53_1 1.338(6) . ?
C51_1 EU58_1 3.267(5) 5_666 ?
O52_1 EU58_1 2.395(3) 5_666 ?
N53_1 C56_1 1.473(8) . ?
N53_1 C54_1 1.481(8) . ?
C54_1 C55_1 1.499(15) . ?
C54_1 H54A_1 0.9700 . ?
C54_1 H54B_1 0.9700 . ?
C55_1 H55A_1 0.9600 . ?
C55_1 H55B_1 0.9600 . ?
C55_1 H55C_1 0.9600 . ?
C56_1 C57_1 1.488(12) . ?
C56_1 H56A_1 0.9700 . ?
C56_1 H56B_1 0.9700 . ?
C57_1 H57A_1 0.9600 . ?
C57_1 H57B_1 0.9600 . ?
C57_1 H57C_1 0.9600 . ?
EU58_1 O52_1 2.395(3) 5_666 ?
EU58_1 O43_1 2.423(3) 5_666 ?
EU58_1 O3_3 2.427(4) . ?
EU58_1 O1_3 2.435(4) . ?
EU58_1 O2_3 2.450(4) . ?
EU58_1 N41_1 2.589(4) 5_666 ?
EU58_1 C51_1 3.268(5) 5_666 ?
EU58_1 H2A_3 2.81(7) . ?
O1_3 H1A_3 0.80(2) . ?
O1_3 H1B_3 0.80(2) . ?
O2_3 H2A_3 0.80(2) . ?
O2_3 H2B_3 0.79(2) . ?
O3_3 H3A_3 0.78(2) . ?
O3_3 H3B_3 0.79(2) . ?
C1_2a F4_2 1.309(16) . ?
C1_2a F3_2 1.326(17) . ?
C1_2a F2_2 1.335(16) . ?
C1_2a S5_2 1.723(17) . ?
S5_2a O8_2 1.448(12) . ?
S5_2a O7_2 1.461(12) . ?
S5_2a O6_2 1.468(12) . ?
C1'_2b F2'_2 1.351(17) . ?
C1'_2b F4'_2 1.356(17) . ?
C1'_2b F3'_2 1.362(17) . ?
C1'_2b S5'_2 1.730(17) . ?
S5'_2b O7'_2 1.394(11) . ?
S5'_2b O6'_2 1.446(12) . ?
S5'_2b O8'_2 1.460(16) . ?

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
C6_1 N1_1 C2_1 119.1(5) . . ?
C6_1 N1_1 PT13_1 115.3(4) . . ?
C2_1 N1_1 PT13_1 125.6(4) . . ?
N1_1 C2_1 C3_1 121.8(7) . . ?
N1_1 C2_1 H2_1 119.1 . . ?
C3_1 C2_1 H2_1 119.1 . . ?
C2_1 C3_1 C4_1 119.2(7) . . ?
C2_1 C3_1 H3_1 120.4 . . ?
C4_1 C3_1 H3_1 120.4 . . ?
C5_1 C4_1 C3_1 119.5(7) . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 120.6(7) . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C6_1 C5_1 H5_1 119.7 . . ?
N1_1 C6_1 C5_1 119.7(6) . . ?
N1_1 C6_1 C7_1 114.8(5) . . ?
C5_1 C6_1 C7_1 125.6(6) . . ?
N12_1 C7_1 C8_1 120.1(6) . . ?
N12_1 C7_1 C6_1 116.1(5) . . ?
C8_1 C7_1 C6_1 123.8(6) . . ?
C9_1 C8_1 C7_1 120.1(7) . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 C10_1 119.6(6) . . ?
C8_1 C9_1 H9_1 120.2 . . ?
C10_1 C9_1 H9_1 120.2 . . ?
C9_1 C10_1 C11_1 119.1(7) . . ?
C9_1 C10_1 H10_1 120.5 . . ?
C11_1 C10_1 H10_1 120.5 . . ?
N12_1 C11_1 C10_1 121.5(6) . . ?
N12_1 C11_1 H11_1 119.2 . . ?
C10_1 C11_1 H11_1 119.2 . . ?
C11_1 N12_1 C7_1 119.6(5) . . ?
C11_1 N12_1 PT13_1 125.6(4) . . ?
C7_1 N12_1 PT13_1 114.8(4) . . ?
C14_1 PT13_1 C36_1 91.0(2) . . ?
C14_1 PT13_1 N1_1 94.5(2) . . ?
C36_1 PT13_1 N1_1 173.9(2) . . ?
C14_1 PT13_1 N12_1 172.8(2) . . ?
C36_1 PT13_1 N12_1 95.34(19) . . ?
N1_1 PT13_1 N12_1 78.95(19) . . ?
C15_1 C14_1 PT13_1 174.1(5) . . ?
C14_1 C15_1 C16_1 179.0(7) . . ?
C27_1 C16_1 C17_1 117.1(5) . . ?
C27_1 C16_1 C15_1 120.4(5) . . ?
C17_1 C16_1 C15_1 122.5(5) . . ?
C18_1 C17_1 C16_1 119.2(5) . . ?
C18_1 C17_1 H17_1 120.4 . . ?
C16_1 C17_1 H17_1 120.4 . . ?
N19_1 C18_1 C17_1 122.7(5) . . ?
N19_1 C18_1 C20_1 110.1(4) . . ?
C17_1 C18_1 C20_1 127.0(5) . . ?
C28_1 N19_1 C18_1 119.2(4) . . ?
C28_1 N19_1 EU58_1 117.0(3) . . ?
C18_1 N19_1 EU58_1 116.4(3) . . ?
O21_1 C20_1 N22_1 120.9(5) . . ?
O21_1 C20_1 C18_1 116.0(4) . . ?
N22_1 C20_1 C18_1 123.0(5) . . ?
C20_1 O21_1 EU58_1 126.0(3) . . ?
C20_1 N22_1 C23_1 125.4(5) . . ?
C20_1 N22_1 C25_1 116.8(5) . . ?
C23_1 N22_1 C25_1 116.9(5) . . ?
N22_1 C23_1 C24_1 111.9(6) . . ?
N22_1 C23_1 H23A_1 109.2 . . ?
C24_1 C23_1 H23A_1 109.2 . . ?
N22_1 C23_1 H23B_1 109.2 . . ?
C24_1 C23_1 H23B_1 109.2 . . ?
H23A_1 C23_1 H23B_1 107.9 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
N22_1 C25_1 C26_1 113.0(8) . . ?
N22_1 C25_1 H25A_1 109.0 . . ?
C26_1 C25_1 H25A_1 109.0 . . ?
N22_1 C25_1 H25B_1 109.0 . . ?
C26_1 C25_1 H25B_1 109.0 . . ?
H25A_1 C25_1 H25B_1 107.8 . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C28_1 C27_1 C16_1 120.1(5) . . ?
C28_1 C27_1 H27_1 120.0 . . ?
C16_1 C27_1 H27_1 120.0 . . ?
N19_1 C28_1 C27_1 121.7(5) . . ?
N19_1 C28_1 C29_1 111.8(4) . . ?
C27_1 C28_1 C29_1 126.1(5) . . ?
O30_1 C29_1 N31_1 121.5(5) . . ?
O30_1 C29_1 C28_1 115.3(5) . . ?
N31_1 C29_1 C28_1 123.2(5) . . ?
C29_1 O30_1 EU58_1 125.5(3) . . ?
C29_1 N31_1 C34_1 125.5(5) . . ?
C29_1 N31_1 C32_1 116.5(5) . . ?
C34_1 N31_1 C32_1 117.3(5) . . ?
N31_1 C32_1 C33_1 110.1(7) . . ?
N31_1 C32_1 H32A_1 109.6 . . ?
C33_1 C32_1 H32A_1 109.6 . . ?
N31_1 C32_1 H32B_1 109.6 . . ?
C33_1 C32_1 H32B_1 109.6 . . ?
H32A_1 C32_1 H32B_1 108.2 . . ?
C32_1 C33_1 H33A_1 109.5 . . ?
C32_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C32_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
N31_1 C34_1 C35_1 113.5(7) . . ?
N31_1 C34_1 H34A_1 108.9 . . ?
C35_1 C34_1 H34A_1 108.9 . . ?
N31_1 C34_1 H34B_1 108.9 . . ?
C35_1 C34_1 H34B_1 108.9 . . ?
H34A_1 C34_1 H34B_1 107.7 . . ?
C34_1 C35_1 H35A_1 109.5 . . ?
C34_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C34_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C37_1 C36_1 PT13_1 175.6(5) . . ?
C36_1 C37_1 C38_1 174.1(6) . . ?
C39_1 C38_1 C49_1 117.2(5) . . ?
C39_1 C38_1 C37_1 123.2(5) . . ?
C49_1 C38_1 C37_1 119.6(5) . . ?
C40_1 C39_1 C38_1 120.1(5) . . ?
C40_1 C39_1 H39_1 120.0 . . ?
C38_1 C39_1 H39_1 120.0 . . ?
N41_1 C40_1 C39_1 122.2(4) . . ?
N41_1 C40_1 C42_1 110.4(4) . . ?
C39_1 C40_1 C42_1 127.0(4) . . ?
C40_1 N41_1 C50_1 118.7(4) . . ?
C40_1 N41_1 EU58_1 116.7(3) . 5_666 ?
C50_1 N41_1 EU58_1 116.0(3) . 5_666 ?
O43_1 C42_1 N44_1 121.3(5) . . ?
O43_1 C42_1 C40_1 115.5(4) . . ?
N44_1 C42_1 C40_1 123.2(5) . . ?
C42_1 O43_1 EU58_1 125.1(3) . 5_666 ?
C42_1 N44_1 C47B_1 125.5(16) . . ?
C42_1 N44_1 C45_1 117.9(5) . . ?
C47B_1b N44_1 C45_1 116.4(16) . . ?
C42_1 N44_1 C47A_1 124.9(17) . . ?
C45_1 N44_1 C47A_1 115.4(18) . . ?
N44_1 C45_1 C46_1 111.6(7) . . ?
N44_1 C45_1 H45A_1 109.3 . . ?
C46_1 C45_1 H45A_1 109.3 . . ?
N44_1 C45_1 H45B_1 109.3 . . ?
C46_1 C45_1 H45B_1 109.3 . . ?
H45A_1 C45_1 H45B_1 108.0 . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C45_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
N44_1 C47A_1a C48A_1 109(2) . . ?
N44_1 C47A_1a H47A_1 110.0 . . ?
C48A_1a C47A_1a H47A_1 110.0 . . ?
N44_1 C47A_1a H47B_1 110.0 . . ?
C48A_1a C47A_1a H47B_1 110.0 . . ?
H47A_1a C47A_1a H47B_1 108.3 . . ?
C47A_1a C48A_1a H48A_1 109.5 . . ?
C47A_1a C48A_1a H48B_1 109.5 . . ?
H48A_1a C48A_1a H48B_1 109.5 . . ?
C47A_1a C48A_1a H48C_1 109.5 . . ?
H48A_1a C48A_1a H48C_1 109.5 . . ?
H48B_1a C48A_1a H48C_1 109.5 . . ?
N44_1 C47B_1b C48B_1 108.0(19) . . ?
N44_1 C47B_1b H47C_1 110.1 . . ?
C48B_1b C47B_1b H47C_1 110.1 . . ?
N44_1 C47B_1b H47D_1 110.1 . . ?
C48B_1b C47B_1b H47D_1 110.1 . . ?
H47C_1b C47B_1b H47D_1 108.4 . . ?
C47B_1b C48B_1b H48D_1 109.5 . . ?
C47B_1b C48B_1b H48E_1 109.5 . . ?
H48D_1b C48B_1b H48E_1 109.5 . . ?
C47B_1b C48B_1b H48F_1 109.5 . . ?
H48D_1b C48B_1b H48F_1 109.5 . . ?
H48E_1b C48B_1b H48F_1 109.5 . . ?
C50_1 C49_1 C38_1 119.5(5) . . ?
C50_1 C49_1 H49_1 120.3 . . ?
C38_1 C49_1 H49_1 120.3 . . ?
N41_1 C50_1 C49_1 122.3(4) . . ?
N41_1 C50_1 C51_1 110.6(4) . . ?
C49_1 C50_1 C51_1 126.3(5) . . ?
O52_1 C51_1 N53_1 121.2(5) . . ?
O52_1 C51_1 C50_1 117.3(4) . . ?
N53_1 C51_1 C50_1 121.4(5) . . ?
O52_1 C51_1 EU58_1 36.7(2) . 5_666 ?
N53_1 C51_1 EU58_1 155.3(4) . 5_666 ?
C50_1 C51_1 EU58_1 81.9(3) . 5_666 ?
C51_1 O52_1 EU58_1 125.4(3) . 5_666 ?
C51_1 N53_1 C56_1 125.2(5) . . ?
C51_1 N53_1 C54_1 116.3(5) . . ?
C56_1 N53_1 C54_1 117.8(5) . . ?
N53_1 C54_1 C55_1 111.2(8) . . ?
N53_1 C54_1 H54A_1 109.4 . . ?
C55_1 C54_1 H54A_1 109.4 . . ?
N53_1 C54_1 H54B_1 109.4 . . ?
C55_1 C54_1 H54B_1 109.4 . . ?
H54A_1 C54_1 H54B_1 108.0 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
N53_1 C56_1 C57_1 113.1(8) . . ?
N53_1 C56_1 H56A_1 108.9 . . ?
C57_1 C56_1 H56A_1 108.9 . . ?
N53_1 C56_1 H56B_1 108.9 . . ?
C57_1 C56_1 H56B_1 108.9 . . ?
H56A_1 C56_1 H56B_1 107.8 . . ?
C56_1 C57_1 H57A_1 109.5 . . ?
C56_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
C56_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
H57B_1 C57_1 H57C_1 109.5 . . ?
O52_1 EU58_1 O21_1 149.49(13) 5_666 . ?
O52_1 EU58_1 O43_1 126.25(12) 5_666 5_666 ?
O21_1 EU58_1 O43_1 80.42(13) . 5_666 ?
O52_1 EU58_1 O3_3 76.20(16) 5_666 . ?
O21_1 EU58_1 O3_3 90.74(18) . . ?
O43_1 EU58_1 O3_3 142.29(15) 5_666 . ?
O52_1 EU58_1 O30_1 78.39(12) 5_666 . ?
O21_1 EU58_1 O30_1 125.53(12) . . ?
O43_1 EU58_1 O30_1 79.83(13) 5_666 . ?
O3_3 EU58_1 O30_1 75.84(16) . . ?
O52_1 EU58_1 O1_3 92.48(15) 5_666 . ?
O21_1 EU58_1 O1_3 79.49(16) . . ?
O43_1 EU58_1 O1_3 75.28(15) 5_666 . ?
O3_3 EU58_1 O1_3 139.26(15) . . ?
O30_1 EU58_1 O1_3 140.82(14) . . ?
O52_1 EU58_1 O2_3 74.53(15) 5_666 . ?
O21_1 EU58_1 O2_3 75.07(16) . . ?
O43_1 EU58_1 O2_3 140.28(15) 5_666 . ?
O3_3 EU58_1 O2_3 69.37(16) . . ?
O30_1 EU58_1 O2_3 139.88(14) . . ?
O1_3 EU58_1 O2_3 69.90(16) . . ?
O52_1 EU58_1 N41_1 63.51(12) 5_666 5_666 ?
O21_1 EU58_1 N41_1 138.93(15) . 5_666 ?
O43_1 EU58_1 N41_1 62.78(12) 5_666 5_666 ?
O3_3 EU58_1 N41_1 129.44(17) . 5_666 ?
O30_1 EU58_1 N41_1 67.52(13) . 5_666 ?
O1_3 EU58_1 N41_1 74.27(14) . 5_666 ?
O2_3 EU58_1 N41_1 122.41(16) . 5_666 ?
O52_1 EU58_1 N19_1 135.57(13) 5_666 . ?
O21_1 EU58_1 N19_1 62.84(13) . . ?
O43_1 EU58_1 N19_1 69.04(13) 5_666 . ?
O3_3 EU58_1 N19_1 74.29(14) . . ?
O30_1 EU58_1 N19_1 62.70(12) . . ?
O1_3 EU58_1 N19_1 131.15(15) . . ?
O2_3 EU58_1 N19_1 122.93(16) . . ?
N41_1 EU58_1 N19_1 114.64(12) 5_666 . ?
O52_1 EU58_1 C51_1 17.92(12) 5_666 5_666 ?
O21_1 EU58_1 C51_1 160.82(13) . 5_666 ?
O43_1 EU58_1 C51_1 108.36(12) 5_666 5_666 ?
O3_3 EU58_1 C51_1 91.82(16) . 5_666 ?
O30_1 EU58_1 C51_1 73.45(12) . 5_666 ?
O1_3 EU58_1 C51_1 86.22(16) . 5_666 ?
O2_3 EU58_1 C51_1 88.08(16) . 5_666 ?
N41_1 EU58_1 C51_1 45.60(12) 5_666 5_666 ?
N19_1 EU58_1 C51_1 135.94(13) . 5_666 ?
O52_1 EU58_1 H2A_3 59.3(10) 5_666 . ?
O21_1 EU58_1 H2A_3 90.2(10) . . ?
O43_1 EU58_1 H2A_3 151.5(12) 5_666 . ?
O3_3 EU58_1 H2A_3 63.9(14) . . ?
O30_1 EU58_1 H2A_3 126.3(10) . . ?
O1_3 EU58_1 H2A_3 76.6(13) . . ?
O2_3 EU58_1 H2A_3 15.8(9) . . ?
N41_1 EU58_1 H2A_3 113.2(14) 5_666 . ?
N19_1 EU58_1 H2A_3 129.7(14) . . ?
C51_1 EU58_1 H2A_3 74.0(11) 5_666 . ?
EU58_1 O1_3 H1A_3 129(5) . . ?
EU58_1 O1_3 H1B_3 119(5) . . ?
H1A_3 O1_3 H1B_3 106(5) . . ?
EU58_1 O2_3 H2A_3 108(6) . . ?
EU58_1 O2_3 H2B_3 111(6) . . ?
H2A_3 O2_3 H2B_3 105(5) . . ?
EU58_1 O3_3 H3A_3 119(5) . . ?
EU58_1 O3_3 H3B_3 116(5) . . ?
H3A_3 O3_3 H3B_3 118(5) . . ?
F4_2a C1_2a F3_2 106.0(15) . . ?
F4_2a C1_2a F2_2 107.8(14) . . ?
F3_2a C1_2a F2_2 109.2(15) . . ?
F4_2a C1_2a S5_2 117.5(15) . . ?
F3_2a C1_2a S5_2 106.6(15) . . ?
F2_2a C1_2a S5_2 109.4(15) . . ?
O8_2a S5_2a O7_2 115.2(10) . . ?
O8_2a S5_2a O6_2 111.7(9) . . ?
O7_2a S5_2a O6_2 109.1(9) . . ?
O8_2a S5_2a C1_2 108.6(11) . . ?
O7_2a S5_2a C1_2 105.4(10) . . ?
O6_2a S5_2a C1_2 106.2(11) . . ?
F2'_2b C1'_2b F4'_2 102.4(15) . . ?
F2'_2b C1'_2b F3'_2 105.9(14) . . ?
F4'_2b C1'_2b F3'_2 105.3(14) . . ?
F2'_2b C1'_2b S5'_2 116.6(17) . . ?
F4'_2b C1'_2b S5'_2 112.7(14) . . ?
F3'_2b C1'_2b S5'_2 112.9(14) . . ?
O7'_2b S5'_2b O6'_2 118.7(10) . . ?
O7'_2b S5'_2b O8'_2 116.6(9) . . ?
O6'_2b S5'_2b O8'_2 110.4(9) . . ?
O7'_2b S5'_2b C1'_2 101.5(10) . . ?
O6'_2b S5'_2b C1'_2 104.2(10) . . ?
O8'_2b S5'_2b C1'_2 102.8(11) . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_mo_394_8_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1972066'
loop_
_audit_author_name
_audit_author_address
'qiangyu zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Eu2 Pt2 C138 H148 N24 O12, 6[CF3SO3], 5[CH3CN], 5[C4H10O]'
_chemical_formula_sum            'Eu2 Pt2 C174 H213 F18 N29 O35 S6'
_chemical_formula_weight         4499.18
_smtbx_masks_special_details     
;
A solvent mask was calculated and 319 electrons were
found in a volume of 973Å^3 in 2 voids per unit cell.
This is consistent with the presence of 5[CH3CN] and 5[C4H10O]
per Formula Unit which account for 320 electrons per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.198 0.000 0.301 972 319 5[CH3CN]??5[C4H10O]
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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'
Eu Eu -0.1578 3.6682 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.8397(9)
_cell_length_b                   16.9264(9)
_cell_length_c                   21.3207(12)
_cell_angle_alpha                68.595(2)
_cell_angle_beta                 81.719(2)
_cell_angle_gamma                77.817(2)
_cell_volume                     4532.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.390
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            131836
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18543
_reflns_number_gt                11862
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0836P)²+20.4682P] 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         18543
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     1022
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.017
_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
C013 C 0.0369(7) 0.4597(6) 0.8190(4) 0.047(2) Uani 1 1 d . . . . .
H013 H 0.052491 0.517592 0.789754 0.057 Uiso 1 1 calc R U . . .
N1_1 N 0.4231(6) 0.0609(4) 0.4212(4) 0.0446(17) Uani 1 1 d . U . . .
C2_1 C 0.4725(8) 0.0852(6) 0.3603(5) 0.056(3) Uani 1 1 d . U . . .
H2_1 H 0.498313 0.137323 0.345412 0.067 Uiso 1 1 calc R U . . .
C3_1 C 0.4870(9) 0.0377(6) 0.3187(5) 0.064(3) Uani 1 1 d . U . . .
H3_1 H 0.521129 0.056989 0.275352 0.077 Uiso 1 1 calc R U . . .
C4_1 C 0.4512(9) -0.0385(6) 0.3411(5) 0.065(3) Uani 1 1 d . U . . .
H4_1 H 0.460217 -0.072515 0.313071 0.078 Uiso 1 1 calc R U . . .
C5_1 C 0.4020(8) -0.0654(6) 0.4043(5) 0.060(3) Uani 1 1 d . U . . .
H5_1 H 0.377170 -0.118083 0.420458 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.3896(7) -0.0145(5) 0.4436(5) 0.047(2) Uani 1 1 d . U . . .
C7_1 C 0.3370(7) -0.0374(5) 0.5122(5) 0.048(2) Uani 1 1 d . U . . .
C9_1 C 0.2501(9) -0.1252(7) 0.6071(6) 0.072(3) Uani 1 1 d . U . . .
H9_1 H 0.223393 -0.176564 0.629803 0.087 Uiso 1 1 calc R U . . .
C10_1 C 0.2408(8) -0.0652(6) 0.6373(5) 0.063(3) Uani 1 1 d . U . . .
H10_1 H 0.206308 -0.073235 0.680507 0.075 Uiso 1 1 calc R U . . .
C11_1 C 0.2823(8) 0.0063(6) 0.6040(5) 0.058(3) Uani 1 1 d . U . . .
H11_1 H 0.276438 0.047972 0.625015 0.069 Uiso 1 1 calc R U . . .
N12_1 N 0.3309(6) 0.0209(4) 0.5429(4) 0.0467(18) Uani 1 1 d . U . . .
C13_1 C 0.4480(7) 0.2284(5) 0.4254(4) 0.0415(19) Uani 1 1 d . U . . .
C14_1 C 0.4764(7) 0.2903(5) 0.3835(4) 0.045(2) Uani 1 1 d . U . . .
C15_1 C 0.5085(6) 0.3632(5) 0.3306(4) 0.0398(18) Uani 1 1 d . U . . .
C16_1 C 0.5752(6) 0.3523(5) 0.2764(4) 0.0414(19) Uani 1 1 d . U . . .
H16_1 H 0.600159 0.296165 0.274877 0.050 Uiso 1 1 calc R U . . .
C17_1 C 0.6036(7) 0.4230(5) 0.2259(4) 0.0396(19) Uani 1 1 d . U . . .
C18_1 C 0.6783(6) 0.4231(5) 0.1673(4) 0.0393(19) Uani 1 1 d . U . . .
O19_1 O 0.7286(4) 0.4827(3) 0.1460(3) 0.0402(13) Uani 1 1 d . U . . .
N20_1 N 0.6899(6) 0.3647(5) 0.1375(4) 0.0516(19) Uani 1 1 d . U . . .
C21_1 C 0.6230(10) 0.3042(7) 0.1465(6) 0.080(4) Uani 1 1 d . U . . .
H21A_1 H 0.604669 0.310262 0.101554 0.096 Uiso 1 1 calc R U . . .
H21B_1 H 0.561504 0.320033 0.172523 0.096 Uiso 1 1 calc R U . . .
C22_1 C 0.6664(13) 0.2110(7) 0.1824(8) 0.125(7) Uani 1 1 d . U . . .
H22A_1 H 0.613704 0.176137 0.195520 0.187 Uiso 1 1 calc R U . . .
H22B_1 H 0.696394 0.206098 0.222899 0.187 Uiso 1 1 calc R U . . .
H22C_1 H 0.717057 0.190466 0.152168 0.187 Uiso 1 1 calc R U . . .
C23_1 C 0.7703(9) 0.3688(6) 0.0825(5) 0.067(3) Uani 1 1 d . U . . .
H23A_1 H 0.791197 0.311204 0.078370 0.080 Uiso 1 1 calc R U . . .
H23B_1 H 0.828174 0.384743 0.094521 0.080 Uiso 1 1 calc R U . . .
C24_1 C 0.7381(11) 0.4330(8) 0.0160(5) 0.086(4) Uani 1 1 d . U . . .
H24A_1 H 0.791367 0.430622 -0.019330 0.130 Uiso 1 1 calc R U . . .
H24B_1 H 0.723338 0.490952 0.018605 0.130 Uiso 1 1 calc R U . . .
H24C_1 H 0.678630 0.419307 0.005049 0.130 Uiso 1 1 calc R U . . .
C25_1 C 0.4735(6) 0.4472(5) 0.3290(4) 0.0407(19) Uani 1 1 d . U . . .
H25_1 H 0.427483 0.457795 0.363809 0.049 Uiso 1 1 calc R U . . .
C26_1 C 0.5059(6) 0.5151(5) 0.2766(4) 0.0379(18) Uani 1 1 d . U . . .
N27_1 N 0.5728(5) 0.5037(4) 0.2271(3) 0.0366(15) Uani 1 1 d . U . . .
C28_1 C 0.4850(7) 0.6097(5) 0.2712(4) 0.0424(19) Uani 1 1 d . U . . .
O29_1 O 0.5516(4) 0.6524(3) 0.2400(3) 0.0407(13) Uani 1 1 d . U . . .
N30_1 N 0.4052(6) 0.6442(5) 0.2982(4) 0.056(2) Uani 1 1 d . U . . .
C31_1 C 0.3137(8) 0.6083(7) 0.3248(6) 0.068(3) Uani 1 1 d . U . . .
H31A_1 H 0.317111 0.557390 0.311649 0.082 Uiso 1 1 calc R U . . .
H31B_1 H 0.256873 0.651761 0.303525 0.082 Uiso 1 1 calc R U . . .
C32_1 C 0.2946(9) 0.5818(7) 0.4012(6) 0.071(3) Uani 1 1 d . U . . .
H32A_1 H 0.233292 0.557751 0.415239 0.106 Uiso 1 1 calc R U . . .
H32B_1 H 0.288196 0.632340 0.414606 0.106 Uiso 1 1 calc R U . . .
H32C_1 H 0.350133 0.538347 0.422806 0.106 Uiso 1 1 calc R U . . .
C33_1 C 0.4020(9) 0.7348(6) 0.2979(6) 0.079(4) Uani 1 1 d . U . . .
H33A_1 H 0.361875 0.742159 0.338332 0.095 Uiso 1 1 calc R U . . .
H33B_1 H 0.470029 0.743546 0.299483 0.095 Uiso 1 1 calc R U . . .
C34_1 C 0.3575(14) 0.8008(8) 0.2349(8) 0.125(6) Uani 1 1 d . U . . .
H34A_1 H 0.352374 0.858676 0.236445 0.187 Uiso 1 1 calc R U . . .
H34B_1 H 0.291337 0.790429 0.232397 0.187 Uiso 1 1 calc R U . . .
H34C_1 H 0.399886 0.795988 0.195010 0.187 Uiso 1 1 calc R U . . .
C35_1 C 0.3595(7) 0.1815(5) 0.5562(4) 0.045(2) Uani 1 1 d . U . . .
C36_1 C 0.3340(8) 0.2094(6) 0.6018(5) 0.053(2) Uani 1 1 d . U . . .
C37_1 C 0.3029(7) 0.2464(6) 0.6539(5) 0.045(2) Uani 1 1 d . U . . .
C38_1 C 0.2716(7) 0.3347(6) 0.6365(5) 0.049(2) Uani 1 1 d . U . . .
H38_1 H 0.267258 0.370311 0.590400 0.058 Uiso 1 1 calc R U . . .
C39_1 C 0.2467(7) 0.3708(5) 0.6871(4) 0.0418(19) Uani 1 1 d . U . . .
C40_1 C 0.2261(7) 0.4657(5) 0.6777(4) 0.0451(19) Uani 1 1 d . U . . .
O41_1 O 0.2491(4) 0.4843(3) 0.7249(3) 0.0416(13) Uani 1 1 d . U . . .
N42_1 N 0.1852(7) 0.5264(5) 0.6249(4) 0.061(2) Uani 1 1 d . U . . .
C43_1 C 0.1562(9) 0.5101(7) 0.5671(5) 0.068(3) Uani 1 1 d . U . . .
H43A_1 H 0.133812 0.453647 0.584014 0.081 Uiso 1 1 calc R U . . .
H43B_1 H 0.215396 0.506209 0.535453 0.081 Uiso 1 1 calc R U . . .
C44_1 C 0.0763(9) 0.5770(8) 0.5292(6) 0.077(3) Uani 1 1 d . U . . .
H44A_1 H 0.056758 0.559032 0.494800 0.115 Uiso 1 1 calc R U . . .
H44B_1 H 0.100606 0.631781 0.507415 0.115 Uiso 1 1 calc R U . . .
H44C_1 H 0.018849 0.584346 0.560635 0.115 Uiso 1 1 calc R U . . .
C45_1 C 0.1703(11) 0.6144(7) 0.6219(6) 0.085(4) Uani 1 1 d D U . . .
H45A_1 H 0.156848 0.617378 0.667927 0.102 Uiso 1 1 calc R U . . .
H45B_1 H 0.113315 0.648783 0.595163 0.102 Uiso 1 1 calc R U . . .
C46_1 C 0.2612(11) 0.6474(9) 0.5898(8) 0.101(4) Uani 1 1 d D U . . .
H46A_1 H 0.256806 0.705255 0.591250 0.152 Uiso 1 1 calc R U . . .
H46B_1 H 0.269735 0.649968 0.542720 0.152 Uiso 1 1 calc R U . . .
H46C_1 H 0.317934 0.609092 0.613967 0.152 Uiso 1 1 calc R U . . .
C47_1 C 0.3014(7) 0.1964(5) 0.7225(5) 0.050(2) Uani 1 1 d . U . . .
H47_1 H 0.317491 0.135369 0.736245 0.059 Uiso 1 1 calc R U . . .
C48_1 C 0.2764(7) 0.2361(5) 0.7701(4) 0.046(2) Uani 1 1 d . U . . .
N49_1 N 0.2528(5) 0.3222(4) 0.7529(3) 0.0408(15) Uani 1 1 d . U . . .
C50_1 C 0.2808(7) 0.1943(5) 0.8451(4) 0.050(2) Uani 1 1 d . U . . .
O51_1 O 0.3127(5) 0.2348(4) 0.8748(3) 0.0515(15) Uani 1 1 d . U . . .
N52_1 N 0.2533(7) 0.1182(5) 0.8792(4) 0.063(2) Uani 1 1 d . U . . .
C53_1 C 0.2634(12) 0.0805(7) 0.9516(5) 0.090(4) Uani 1 1 d . U . . .
H53A_1 H 0.325570 0.092221 0.961669 0.108 Uiso 1 1 calc R U . . .
H53B_1 H 0.268387 0.017259 0.966045 0.108 Uiso 1 1 calc R U . . .
C54_1 C 0.1773(13) 0.1157(9) 0.9916(7) 0.115(6) Uani 1 1 d . U . . .
H54A_1 H 0.185400 0.086092 1.040034 0.173 Uiso 1 1 calc R U . . .
H54B_1 H 0.115329 0.106167 0.980622 0.173 Uiso 1 1 calc R U . . .
H54C_1 H 0.175280 0.177536 0.980213 0.173 Uiso 1 1 calc R U . . .
C55_1 C 0.1980(10) 0.0746(7) 0.8522(6) 0.085(4) Uani 1 1 d . U . . .
H55A_1 H 0.177161 0.114100 0.807226 0.103 Uiso 1 1 calc R U . . .
H55B_1 H 0.137299 0.062358 0.882178 0.103 Uiso 1 1 calc R U . . .
C56_1 C 0.2555(13) -0.0090(8) 0.8453(8) 0.112(6) Uani 1 1 d . U . . .
H56A_1 H 0.209426 -0.042526 0.840165 0.167 Uiso 1 1 calc R U . . .
H56B_1 H 0.291471 -0.042214 0.885810 0.167 Uiso 1 1 calc R U . . .
H56C_1 H 0.302817 0.003813 0.805548 0.167 Uiso 1 1 calc R U . . .
PT57_1 Pt 0.39280(3) 0.12855(2) 0.48723(2) 0.04114(12) Uani 1 1 d . U . . .
EU58_1 Eu 0.30930(3) 0.38670(2) 0.82984(2) 0.03517(12) Uani 1 1 d . U . . .
C8_1 C 0.2980(8) -0.1116(6) 0.5438(6) 0.062(3) Uani 1 1 d . U . . .
H8_1 H 0.303937 -0.152846 0.522279 0.074 Uiso 1 1 calc R U . . .
C1_2 C 0.5655(6) 0.4508(8) 0.8955(5) 0.107(4) Uani 1 1 d G U . . .
H1_2 H 0.506249 0.453967 0.923816 0.128 Uiso 1 1 calc R U . . .
C2_2 C 0.6139(9) 0.5214(7) 0.8679(7) 0.165(6) Uani 1 1 d G U . . .
H2_2 H 0.587702 0.572753 0.877408 0.197 Uiso 1 1 calc R U . . .
C3_2 C 0.7006(9) 0.5168(9) 0.8265(6) 0.190(8) Uani 1 1 d G U . . .
H3_2 H 0.733677 0.565000 0.807652 0.228 Uiso 1 1 calc R U . . .
C4_2 C 0.7389(7) 0.4416(11) 0.8126(5) 0.177(7) Uani 1 1 d G U . . .
H4_2 H 0.798200 0.438463 0.784304 0.212 Uiso 1 1 calc R U . . .
C5_2 C 0.6906(7) 0.3710(9) 0.8402(5) 0.130(5) Uani 1 1 d G U . . .
H5_2 H 0.716749 0.319677 0.830712 0.156 Uiso 1 1 calc R U . . .
C6_2 C 0.6038(7) 0.3757(7) 0.8816(5) 0.104(4) Uani 1 1 d G U . . .
C7_2 C 0.5541(9) 0.2992(9) 0.9096(6) 0.084(3) Uani 1 1 d . U . . .
H7_2 H 0.572904 0.263771 0.879624 0.101 Uiso 1 1 calc R U . . .
C8_2 C 0.5835(10) 0.2435(11) 0.9815(6) 0.112(5) Uani 1 1 d . U . . .
H8A_2 H 0.601829 0.181770 0.986789 0.134 Uiso 1 1 calc R U . . .
H8AB_2 H 0.639193 0.262265 0.993601 0.134 Uiso 1 1 calc R U . . .
O9_2 O 0.4902(6) 0.2604(6) 1.0227(4) 0.093(3) Uani 1 1 d . U . . .
N10_2 N 0.4460(6) 0.3246(5) 0.9145(4) 0.0534(19) Uani 1 1 d . U . . .
C11_2 C 0.4206(8) 0.2994(7) 0.9786(5) 0.063(3) Uani 1 1 d . U . . .
C12_2 C 0.3177(8) 0.3138(6) 1.0054(5) 0.054(2) Uani 1 1 d . U . . .
C13_2 C 0.2905(9) 0.2953(8) 1.0747(5) 0.073(3) Uani 1 1 d . U . . .
H13_2 H 0.338232 0.270209 1.107405 0.088 Uiso 1 1 calc R U . . .
C14_2 C 0.1914(9) 0.3153(8) 1.0928(5) 0.075(3) Uani 1 1 d . U . . .
H14_2 H 0.169915 0.303896 1.139134 0.090 Uiso 1 1 calc R U . . .
C15_2 C 0.1230(8) 0.3513(7) 1.0452(5) 0.062(3) Uani 1 1 d . U . . .
H15_2 H 0.054432 0.363755 1.058120 0.075 Uiso 1 1 calc R U . . .
N16_2 N 0.2528(5) 0.3496(4) 0.9581(3) 0.0434(16) Uani 1 1 d . U . . .
C17_2 C 0.1561(7) 0.3691(6) 0.9779(4) 0.048(2) Uani 1 1 d . U . . .
C18_2 C 0.0923(7) 0.4078(6) 0.9220(4) 0.0431(18) Uani 1 1 d . U . . .
O19_2 O -0.0002(5) 0.4426(4) 0.9351(3) 0.0566(17) Uani 1 1 d . U . . .
C20_2 C -0.0468(7) 0.4718(7) 0.8716(5) 0.060(3) Uani 1 1 d . U . . .
H20A_2 H -0.078343 0.533067 0.859488 0.072 Uiso 1 1 calc R U . . .
H20B_2 H -0.097908 0.437058 0.875037 0.072 Uiso 1 1 calc R U . . .
N21_2 N 0.1214(5) 0.4116(4) 0.8611(3) 0.0423(16) Uani 1 1 d . U . . .
C22_2 C 0.0132(7) 0.4160(6) 0.7747(5) 0.051(2) Uani 1 1 d . U . . .
C23_2 C -0.0202(8) 0.4635(7) 0.7120(5) 0.064(3) Uani 1 1 d . U . . .
H23_2 H -0.025999 0.524411 0.696825 0.076 Uiso 1 1 calc R U . . .
C24_2 C -0.0456(9) 0.4273(9) 0.6703(6) 0.078(3) Uani 1 1 d . U . . .
H24_2 H -0.065725 0.461029 0.626261 0.093 Uiso 1 1 calc R U . . .
C25_2 C -0.0402(9) 0.3365(9) 0.6963(7) 0.076(3) Uani 1 1 d . U . . .
H25_2 H -0.058625 0.309154 0.669123 0.092 Uiso 1 1 calc R U . . .
C26_2 C -0.0100(9) 0.2883(8) 0.7576(7) 0.074(3) Uani 1 1 d . U . . .
H26_2 H -0.006320 0.227573 0.773270 0.089 Uiso 1 1 calc R U . . .
C27_2 C 0.0162(8) 0.3277(7) 0.7988(6) 0.064(3) Uani 1 1 d . U . . .
H27_2 H 0.035779 0.293987 0.842996 0.077 Uiso 1 1 calc R U . . .
S1_3 S -0.0491(3) 0.2806(3) 1.2346(2) 0.1053(12) Uani 1 1 d D U . . .
O2_3 O 0.0201(10) 0.2724(13) 1.2801(8) 0.268(9) Uani 1 1 d D U . . .
O3_3 O -0.0350(9) 0.3442(6) 1.1694(5) 0.170(5) Uani 1 1 d D U . . .
O4_3 O -0.1504(6) 0.2812(6) 1.2617(4) 0.105(3) Uani 1 1 d D U . . .
C5_3 C -0.0216(9) 0.1935(10) 1.2178(7) 0.152(5) Uani 1 1 d D U . . .
F6_3 F 0.0732(9) 0.1708(8) 1.1895(9) 0.271(9) Uani 1 1 d D U . . .
F7_3 F -0.0782(13) 0.1826(10) 1.1720(9) 0.285(8) Uani 1 1 d D U . . .
F8_3 F -0.0265(9) 0.1156(6) 1.2721(8) 0.241(7) Uani 1 1 d D U . . .
C1_4 C 0.5135(11) 0.3482(8) 0.5207(7) 0.092(4) Uani 1 1 d . U . . .
H1A_4 H 0.562883 0.304373 0.549042 0.138 Uiso 1 1 calc R U . . .
H1B_4 H 0.545459 0.377235 0.476497 0.138 Uiso 1 1 calc R U . . .
H1C_4 H 0.461517 0.320608 0.514839 0.138 Uiso 1 1 calc R U . . .
C2_4 C 0.4691(12) 0.4118(10) 0.5535(7) 0.097(4) Uani 1 1 d . U . . .
N3_4 N 0.4333(9) 0.4610(8) 0.5811(6) 0.095(3) Uani 1 1 d . U . . .
S1_6 S 0.1716(3) -0.1861(2) 1.4122(2) 0.0955(11) Uani 1 1 d D U . . .
O2_6 O 0.2736(6) -0.2082(6) 1.4288(5) 0.099(3) Uani 1 1 d D U . . .
O3_6 O 0.1033(9) -0.1921(12) 1.4752(6) 0.203(7) Uani 1 1 d D U . . .
O4_6 O 0.1396(11) -0.2245(9) 1.3731(9) 0.194(7) Uani 1 1 d D U . . .
C5_6 C 0.1462(11) -0.0836(10) 1.3778(8) 0.149(5) Uani 1 1 d D U . . .
F6_6 F 0.1585(10) -0.0349(6) 1.4168(8) 0.201(6) Uani 1 1 d D U . . .
F7_6 F 0.2002(14) -0.0543(10) 1.3164(8) 0.255(7) Uani 1 1 d D U . . .
F8_6 F 0.0435(10) -0.0534(8) 1.3668(9) 0.235(7) Uani 1 1 d D U . . .
S1_5 S 0.8800(9) 0.1250(8) 0.9504(5) 0.317(7) Uani 1 1 d D U . . .
O2_5 O 0.9220(18) 0.0555(18) 1.0150(11) 0.478(17) Uani 1 1 d D U . . .
O3_5 O 0.7799(13) 0.1135(12) 0.9437(13) 0.380(12) Uani 1 1 d D U . . .
O4_5 O 0.9482(14) 0.1372(12) 0.8937(9) 0.293(11) Uani 1 1 d D U . . .
C5_5 C 0.8743(13) 0.202(2) 0.9864(9) 0.265(9) Uani 1 1 d D U . . .
F6_5 F 0.9583(13) 0.2123(11) 0.9973(10) 0.294(8) Uani 1 1 d D U . . .
F7_5 F 0.8364(16) 0.2776(10) 0.9429(11) 0.371(12) Uani 1 1 d D U . . .
F8_5 F 0.8169(14) 0.1891(10) 1.0405(7) 0.258(8) Uani 1 1 d D 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
C013 N21_2 1.484(12) . ?
C013 C22_2 1.500(13) . ?
C013 C20_2 1.528(12) . ?
C013 H013 1.0000 . ?
N1_1 C2_1 1.340(11) . ?
N1_1 C6_1 1.347(10) . ?
N1_1 PT57_1 2.067(6) . ?
C2_1 C3_1 1.369(12) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.375(13) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.382(14) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.377(12) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.488(12) . ?
C7_1 N12_1 1.353(10) . ?
C7_1 C8_1 1.374(12) . ?
C9_1 C10_1 1.365(14) . ?
C9_1 C8_1 1.376(14) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.360(12) . ?
C10_1 H10_1 0.9500 . ?
C11_1 N12_1 1.338(11) . ?
C11_1 H11_1 0.9500 . ?
N12_1 PT57_1 2.063(7) . ?
C13_1 C14_1 1.200(11) . ?
C13_1 PT57_1 1.951(8) . ?
C14_1 C15_1 1.437(11) . ?
C15_1 C25_1 1.391(11) . ?
C15_1 C16_1 1.413(11) . ?
C16_1 C17_1 1.372(11) . ?
C16_1 H16_1 0.9500 . ?
C17_1 N27_1 1.351(10) . ?
C17_1 C18_1 1.503(10) . ?
C18_1 O19_1 1.256(9) . ?
C18_1 N20_1 1.331(10) . ?
O19_1 EU58_1 2.386(5) 2_666 ?
N20_1 C21_1 1.465(12) . ?
N20_1 C23_1 1.488(11) . ?
C21_1 C22_1 1.512(18) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 C24_1 1.498(16) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C26_1 1.380(11) . ?
C25_1 H25_1 0.9500 . ?
C26_1 N27_1 1.341(9) . ?
C26_1 C28_1 1.530(11) . ?
N27_1 EU58_1 2.577(6) 2_666 ?
C28_1 O29_1 1.252(10) . ?
C28_1 N30_1 1.297(11) . ?
O29_1 EU58_1 2.390(5) 2_666 ?
N30_1 C31_1 1.470(13) . ?
N30_1 C33_1 1.522(12) . ?
C31_1 C32_1 1.521(15) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C34_1 1.511(19) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C36_1 1.208(11) . ?
C35_1 PT57_1 1.942(8) . ?
C36_1 C37_1 1.437(11) . ?
C37_1 C38_1 1.389(12) . ?
C37_1 C47_1 1.397(13) . ?
C38_1 C39_1 1.394(11) . ?
C38_1 H38_1 0.9500 . ?
C39_1 N49_1 1.345(11) . ?
C39_1 C40_1 1.512(11) . ?
C40_1 O41_1 1.257(10) . ?
C40_1 N42_1 1.317(12) . ?
O41_1 EU58_1 2.385(6) . ?
N42_1 C45_1 1.438(13) . ?
N42_1 C43_1 1.482(12) . ?
C43_1 C44_1 1.490(15) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C45_1 C46_1 1.460(14) . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 C48_1 1.379(11) . ?
C47_1 H47_1 0.9500 . ?
C48_1 N49_1 1.346(10) . ?
C48_1 C50_1 1.499(12) . ?
N49_1 EU58_1 2.556(7) . ?
C50_1 O51_1 1.261(11) . ?
C50_1 N52_1 1.332(11) . ?
C50_1 EU58_1 3.256(8) . ?
O51_1 EU58_1 2.387(6) . ?
N52_1 C53_1 1.456(14) . ?
N52_1 C55_1 1.461(14) . ?
C53_1 C54_1 1.510(17) . ?
C53_1 H53A_1 0.9900 . ?
C53_1 H53B_1 0.9900 . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C54_1 H54C_1 0.9800 . ?
C55_1 C56_1 1.516(16) . ?
C55_1 H55A_1 0.9900 . ?
C55_1 H55B_1 0.9900 . ?
C56_1 H56A_1 0.9800 . ?
C56_1 H56B_1 0.9800 . ?
C56_1 H56C_1 0.9800 . ?
EU58_1 O19_1 2.386(5) 2_666 ?
EU58_1 O29_1 2.390(5) 2_666 ?
EU58_1 N21_2 2.574(7) . ?
EU58_1 N27_1 2.577(6) 2_666 ?
EU58_1 N10_2 2.590(8) . ?
EU58_1 N16_2 2.612(7) . ?
C8_1 H8_1 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.483(16) . ?
C7_2 N10_2 1.466(13) . ?
C7_2 C8_2 1.540(17) . ?
C7_2 H7_2 1.0000 . ?
C8_2 O9_2 1.490(14) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
O9_2 C11_2 1.337(13) . ?
N10_2 C11_2 1.292(12) . ?
C11_2 C12_2 1.461(14) . ?
C12_2 N16_2 1.332(12) . ?
C12_2 C13_2 1.404(13) . ?
C13_2 C14_2 1.376(15) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.371(15) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C17_2 1.384(12) . ?
C15_2 H15_2 0.9500 . ?
N16_2 C17_2 1.353(11) . ?
C17_2 C18_2 1.455(13) . ?
C18_2 N21_2 1.284(10) . ?
C18_2 O19_2 1.328(10) . ?
O19_2 C20_2 1.456(12) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C22_2 C23_2 1.374(14) . ?
C22_2 C27_2 1.386(14) . ?
C23_2 C24_2 1.366(15) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.419(17) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.336(17) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.403(15) . ?
C26_2 H26_2 0.9500 . ?
C27_2 H27_2 0.9500 . ?
S1_3 O2_3 1.411(10) . ?
S1_3 O3_3 1.431(9) . ?
S1_3 O4_3 1.437(8) . ?
S1_3 C5_3 1.600(16) . ?
C5_3 F6_3 1.401(13) . ?
C5_3 F8_3 1.409(13) . ?
C5_3 F7_3 1.417(13) . ?
C1_4 C2_4 1.474(17) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 N3_4 1.178(16) . ?
S1_6 O4_6 1.390(9) . ?
S1_6 O2_6 1.443(8) . ?
S1_6 O3_6 1.512(11) . ?
S1_6 C5_6 1.600(16) . ?
C5_6 F7_6 1.384(13) . ?
C5_6 F6_6 1.414(13) . ?
C5_6 F8_6 1.427(13) . ?
S1_5 O4_5 1.403(12) . ?
S1_5 O3_5 1.473(16) . ?
S1_5 O2_5 1.542(17) . ?
S1_5 C5_5 1.73(4) . ?
C5_5 F6_5 1.273(19) . ?
C5_5 F8_5 1.277(17) . ?
C5_5 F7_5 1.324(19) . ?

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
N21_2 C013 C22_2 114.4(7) . . ?
N21_2 C013 C20_2 102.5(7) . . ?
C22_2 C013 C20_2 114.0(8) . . ?
N21_2 C013 H013 108.5 . . ?
C22_2 C013 H013 108.5 . . ?
C20_2 C013 H013 108.5 . . ?
C2_1 N1_1 C6_1 119.1(7) . . ?
C2_1 N1_1 PT57_1 126.1(6) . . ?
C6_1 N1_1 PT57_1 114.9(6) . . ?
N1_1 C2_1 C3_1 122.4(8) . . ?
N1_1 C2_1 H2_1 118.8 . . ?
C3_1 C2_1 H2_1 118.8 . . ?
C2_1 C3_1 C4_1 118.5(9) . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C3_1 C4_1 C5_1 119.8(8) . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C6_1 C5_1 C4_1 118.8(9) . . ?
C6_1 C5_1 H5_1 120.6 . . ?
C4_1 C5_1 H5_1 120.6 . . ?
N1_1 C6_1 C5_1 121.4(8) . . ?
N1_1 C6_1 C7_1 115.7(7) . . ?
C5_1 C6_1 C7_1 122.9(8) . . ?
N12_1 C7_1 C8_1 121.0(8) . . ?
N12_1 C7_1 C6_1 114.7(7) . . ?
C8_1 C7_1 C6_1 124.3(8) . . ?
C10_1 C9_1 C8_1 120.2(9) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C11_1 C10_1 C9_1 118.1(9) . . ?
C11_1 C10_1 H10_1 120.9 . . ?
C9_1 C10_1 H10_1 120.9 . . ?
N12_1 C11_1 C10_1 123.2(9) . . ?
N12_1 C11_1 H11_1 118.4 . . ?
C10_1 C11_1 H11_1 118.4 . . ?
C11_1 N12_1 C7_1 118.4(7) . . ?
C11_1 N12_1 PT57_1 126.1(6) . . ?
C7_1 N12_1 PT57_1 115.4(6) . . ?
C14_1 C13_1 PT57_1 174.3(8) . . ?
C13_1 C14_1 C15_1 176.9(9) . . ?
C25_1 C15_1 C16_1 117.1(7) . . ?
C25_1 C15_1 C14_1 122.1(7) . . ?
C16_1 C15_1 C14_1 120.8(7) . . ?
C17_1 C16_1 C15_1 119.7(7) . . ?
C17_1 C16_1 H16_1 120.1 . . ?
C15_1 C16_1 H16_1 120.1 . . ?
N27_1 C17_1 C16_1 122.2(7) . . ?
N27_1 C17_1 C18_1 110.6(6) . . ?
C16_1 C17_1 C18_1 126.9(7) . . ?
O19_1 C18_1 N20_1 120.7(7) . . ?
O19_1 C18_1 C17_1 116.9(7) . . ?
N20_1 C18_1 C17_1 122.4(7) . . ?
C18_1 O19_1 EU58_1 125.8(5) . 2_666 ?
C18_1 N20_1 C21_1 126.4(7) . . ?
C18_1 N20_1 C23_1 117.1(7) . . ?
C21_1 N20_1 C23_1 115.9(7) . . ?
N20_1 C21_1 C22_1 114.0(12) . . ?
N20_1 C21_1 H21A_1 108.7 . . ?
C22_1 C21_1 H21A_1 108.7 . . ?
N20_1 C21_1 H21B_1 108.7 . . ?
C22_1 C21_1 H21B_1 108.7 . . ?
H21A_1 C21_1 H21B_1 107.6 . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
N20_1 C23_1 C24_1 112.1(10) . . ?
N20_1 C23_1 H23A_1 109.2 . . ?
C24_1 C23_1 H23A_1 109.2 . . ?
N20_1 C23_1 H23B_1 109.2 . . ?
C24_1 C23_1 H23B_1 109.2 . . ?
H23A_1 C23_1 H23B_1 107.9 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C26_1 C25_1 C15_1 119.8(7) . . ?
C26_1 C25_1 H25_1 120.1 . . ?
C15_1 C25_1 H25_1 120.1 . . ?
N27_1 C26_1 C25_1 122.6(7) . . ?
N27_1 C26_1 C28_1 110.2(7) . . ?
C25_1 C26_1 C28_1 126.6(7) . . ?
C26_1 N27_1 C17_1 118.3(7) . . ?
C26_1 N27_1 EU58_1 119.3(5) . 2_666 ?
C17_1 N27_1 EU58_1 117.4(5) . 2_666 ?
O29_1 C28_1 N30_1 121.2(7) . . ?
O29_1 C28_1 C26_1 115.6(7) . . ?
N30_1 C28_1 C26_1 123.2(8) . . ?
C28_1 O29_1 EU58_1 127.9(5) . 2_666 ?
C28_1 N30_1 C31_1 127.3(8) . . ?
C28_1 N30_1 C33_1 117.0(8) . . ?
C31_1 N30_1 C33_1 115.6(7) . . ?
N30_1 C31_1 C32_1 114.1(10) . . ?
N30_1 C31_1 H31A_1 108.7 . . ?
C32_1 C31_1 H31A_1 108.7 . . ?
N30_1 C31_1 H31B_1 108.7 . . ?
C32_1 C31_1 H31B_1 108.7 . . ?
H31A_1 C31_1 H31B_1 107.6 . . ?
C31_1 C32_1 H32A_1 109.5 . . ?
C31_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C31_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C34_1 C33_1 N30_1 110.2(11) . . ?
C34_1 C33_1 H33A_1 109.6 . . ?
N30_1 C33_1 H33A_1 109.6 . . ?
C34_1 C33_1 H33B_1 109.6 . . ?
N30_1 C33_1 H33B_1 109.6 . . ?
H33A_1 C33_1 H33B_1 108.1 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C36_1 C35_1 PT57_1 174.7(8) . . ?
C35_1 C36_1 C37_1 177.5(10) . . ?
C38_1 C37_1 C47_1 117.8(8) . . ?
C38_1 C37_1 C36_1 119.9(9) . . ?
C47_1 C37_1 C36_1 122.3(8) . . ?
C37_1 C38_1 C39_1 119.6(9) . . ?
C37_1 C38_1 H38_1 120.2 . . ?
C39_1 C38_1 H38_1 120.2 . . ?
N49_1 C39_1 C38_1 121.6(8) . . ?
N49_1 C39_1 C40_1 111.0(7) . . ?
C38_1 C39_1 C40_1 126.8(8) . . ?
O41_1 C40_1 N42_1 120.5(8) . . ?
O41_1 C40_1 C39_1 115.5(8) . . ?
N42_1 C40_1 C39_1 124.0(8) . . ?
C40_1 O41_1 EU58_1 127.3(5) . . ?
C40_1 N42_1 C45_1 118.4(8) . . ?
C40_1 N42_1 C43_1 124.0(8) . . ?
C45_1 N42_1 C43_1 117.6(9) . . ?
N42_1 C43_1 C44_1 114.3(9) . . ?
N42_1 C43_1 H43A_1 108.7 . . ?
C44_1 C43_1 H43A_1 108.7 . . ?
N42_1 C43_1 H43B_1 108.7 . . ?
C44_1 C43_1 H43B_1 108.7 . . ?
H43A_1 C43_1 H43B_1 107.6 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
N42_1 C45_1 C46_1 106.9(11) . . ?
N42_1 C45_1 H45A_1 110.3 . . ?
C46_1 C45_1 H45A_1 110.3 . . ?
N42_1 C45_1 H45B_1 110.3 . . ?
C46_1 C45_1 H45B_1 110.3 . . ?
H45A_1 C45_1 H45B_1 108.6 . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C45_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C48_1 C47_1 C37_1 119.6(8) . . ?
C48_1 C47_1 H47_1 120.2 . . ?
C37_1 C47_1 H47_1 120.2 . . ?
N49_1 C48_1 C47_1 122.1(8) . . ?
N49_1 C48_1 C50_1 110.5(7) . . ?
C47_1 C48_1 C50_1 127.1(8) . . ?
C39_1 N49_1 C48_1 118.9(7) . . ?
C39_1 N49_1 EU58_1 117.6(5) . . ?
C48_1 N49_1 EU58_1 115.9(6) . . ?
O51_1 C50_1 N52_1 121.2(9) . . ?
O51_1 C50_1 C48_1 116.4(7) . . ?
N52_1 C50_1 C48_1 122.3(9) . . ?
O51_1 C50_1 EU58_1 37.7(4) . . ?
N52_1 C50_1 EU58_1 153.3(6) . . ?
C48_1 C50_1 EU58_1 81.2(4) . . ?
C50_1 O51_1 EU58_1 123.4(6) . . ?
C50_1 N52_1 C53_1 118.9(9) . . ?
C50_1 N52_1 C55_1 125.0(9) . . ?
C53_1 N52_1 C55_1 115.3(9) . . ?
N52_1 C53_1 C54_1 112.4(12) . . ?
N52_1 C53_1 H53A_1 109.1 . . ?
C54_1 C53_1 H53A_1 109.1 . . ?
N52_1 C53_1 H53B_1 109.1 . . ?
C54_1 C53_1 H53B_1 109.1 . . ?
H53A_1 C53_1 H53B_1 107.9 . . ?
C53_1 C54_1 H54A_1 109.5 . . ?
C53_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C53_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
N52_1 C55_1 C56_1 114.3(12) . . ?
N52_1 C55_1 H55A_1 108.7 . . ?
C56_1 C55_1 H55A_1 108.7 . . ?
N52_1 C55_1 H55B_1 108.7 . . ?
C56_1 C55_1 H55B_1 108.7 . . ?
H55A_1 C55_1 H55B_1 107.6 . . ?
C55_1 C56_1 H56A_1 109.5 . . ?
C55_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
C55_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C35_1 PT57_1 C13_1 91.0(3) . . ?
C35_1 PT57_1 N12_1 94.7(3) . . ?
C13_1 PT57_1 N12_1 173.5(3) . . ?
C35_1 PT57_1 N1_1 174.0(3) . . ?
C13_1 PT57_1 N1_1 94.9(3) . . ?
N12_1 PT57_1 N1_1 79.4(3) . . ?
O41_1 EU58_1 O19_1 80.10(18) . 2_666 ?
O41_1 EU58_1 O51_1 126.9(2) . . ?
O19_1 EU58_1 O51_1 145.43(19) 2_666 . ?
O41_1 EU58_1 O29_1 83.72(19) . 2_666 ?
O19_1 EU58_1 O29_1 125.82(18) 2_666 2_666 ?
O51_1 EU58_1 O29_1 82.60(19) . 2_666 ?
O41_1 EU58_1 N49_1 62.7(2) . . ?
O19_1 EU58_1 N49_1 138.3(2) 2_666 . ?
O51_1 EU58_1 N49_1 64.3(2) . . ?
O29_1 EU58_1 N49_1 70.6(2) 2_666 . ?
O41_1 EU58_1 N21_2 78.7(2) . . ?
O19_1 EU58_1 N21_2 73.4(2) 2_666 . ?
O51_1 EU58_1 N21_2 89.9(2) . . ?
O29_1 EU58_1 N21_2 151.1(2) 2_666 . ?
N49_1 EU58_1 N21_2 81.0(2) . . ?
O41_1 EU58_1 N27_1 70.7(2) . 2_666 ?
O19_1 EU58_1 N27_1 63.35(19) 2_666 2_666 ?
O51_1 EU58_1 N27_1 140.1(2) . 2_666 ?
O29_1 EU58_1 N27_1 62.48(19) 2_666 2_666 ?
N49_1 EU58_1 N27_1 115.8(2) . 2_666 ?
N21_2 EU58_1 N27_1 130.0(2) . 2_666 ?
O41_1 EU58_1 N10_2 150.8(2) . . ?
O19_1 EU58_1 N10_2 91.2(2) 2_666 . ?
O51_1 EU58_1 N10_2 74.1(3) . . ?
O29_1 EU58_1 N10_2 78.9(2) 2_666 . ?
N49_1 EU58_1 N10_2 130.5(2) . . ?
N21_2 EU58_1 N10_2 125.7(2) . . ?
N27_1 EU58_1 N10_2 80.5(2) 2_666 . ?
O41_1 EU58_1 N16_2 137.4(2) . . ?
O19_1 EU58_1 N16_2 71.7(2) 2_666 . ?
O51_1 EU58_1 N16_2 73.8(2) . . ?
O29_1 EU58_1 N16_2 138.8(2) 2_666 . ?
N49_1 EU58_1 N16_2 124.1(2) . . ?
N21_2 EU58_1 N16_2 63.2(2) . . ?
N27_1 EU58_1 N16_2 120.1(2) 2_666 . ?
N10_2 EU58_1 N16_2 62.5(2) . . ?
O41_1 EU58_1 C50_1 108.0(2) . . ?
O19_1 EU58_1 C50_1 155.2(2) 2_666 . ?
O51_1 EU58_1 C50_1 18.9(2) . . ?
O29_1 EU58_1 C50_1 78.8(2) 2_666 . ?
N49_1 EU58_1 C50_1 45.5(2) . . ?
N21_2 EU58_1 C50_1 85.1(2) . . ?
N27_1 EU58_1 C50_1 141.3(2) 2_666 . ?
N10_2 EU58_1 C50_1 91.6(3) . . ?
N16_2 EU58_1 C50_1 87.9(2) . . ?
C7_1 C8_1 C9_1 118.9(9) . . ?
C7_1 C8_1 H8_1 120.5 . . ?
C9_1 C8_1 H8_1 120.5 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 C7_2 118.3(8) . . ?
C1_2 C6_2 C7_2 121.7(8) . . ?
N10_2 C7_2 C6_2 111.2(10) . . ?
N10_2 C7_2 C8_2 106.4(9) . . ?
C6_2 C7_2 C8_2 111.4(12) . . ?
N10_2 C7_2 H7_2 109.3 . . ?
C6_2 C7_2 H7_2 109.3 . . ?
C8_2 C7_2 H7_2 109.3 . . ?
O9_2 C8_2 C7_2 101.5(9) . . ?
O9_2 C8_2 H8A_2 111.5 . . ?
C7_2 C8_2 H8A_2 111.5 . . ?
O9_2 C8_2 H8AB_2 111.5 . . ?
C7_2 C8_2 H8AB_2 111.5 . . ?
H8A_2 C8_2 H8AB_2 109.3 . . ?
C11_2 O9_2 C8_2 105.6(8) . . ?
C11_2 N10_2 C7_2 105.0(9) . . ?
C11_2 N10_2 EU58_1 119.1(7) . . ?
C7_2 N10_2 EU58_1 135.4(6) . . ?
N10_2 C11_2 O9_2 119.6(10) . . ?
N10_2 C11_2 C12_2 122.4(9) . . ?
O9_2 C11_2 C12_2 117.9(9) . . ?
N16_2 C12_2 C13_2 123.2(9) . . ?
N16_2 C12_2 C11_2 114.0(8) . . ?
C13_2 C12_2 C11_2 122.8(10) . . ?
C14_2 C13_2 C12_2 116.8(10) . . ?
C14_2 C13_2 H13_2 121.6 . . ?
C12_2 C13_2 H13_2 121.6 . . ?
C15_2 C14_2 C13_2 121.2(9) . . ?
C15_2 C14_2 H14_2 119.4 . . ?
C13_2 C14_2 H14_2 119.4 . . ?
C14_2 C15_2 C17_2 118.4(10) . . ?
C14_2 C15_2 H15_2 120.8 . . ?
C17_2 C15_2 H15_2 120.8 . . ?
C12_2 N16_2 C17_2 118.3(8) . . ?
C12_2 N16_2 EU58_1 121.5(6) . . ?
C17_2 N16_2 EU58_1 120.1(6) . . ?
N16_2 C17_2 C15_2 122.1(9) . . ?
N16_2 C17_2 C18_2 113.4(7) . . ?
C15_2 C17_2 C18_2 124.5(9) . . ?
N21_2 C18_2 O19_2 118.9(8) . . ?
N21_2 C18_2 C17_2 123.6(8) . . ?
O19_2 C18_2 C17_2 117.5(7) . . ?
C18_2 O19_2 C20_2 105.3(6) . . ?
O19_2 C20_2 C013 105.5(8) . . ?
O19_2 C20_2 H20A_2 110.6 . . ?
C013 C20_2 H20A_2 110.6 . . ?
O19_2 C20_2 H20B_2 110.6 . . ?
C013 C20_2 H20B_2 110.6 . . ?
H20A_2 C20_2 H20B_2 108.8 . . ?
C18_2 N21_2 C013 107.1(7) . . ?
C18_2 N21_2 EU58_1 117.8(6) . . ?
C013 N21_2 EU58_1 131.2(5) . . ?
C23_2 C22_2 C27_2 118.8(10) . . ?
C23_2 C22_2 C013 120.6(9) . . ?
C27_2 C22_2 C013 120.4(10) . . ?
C24_2 C23_2 C22_2 123.0(11) . . ?
C24_2 C23_2 H23_2 118.5 . . ?
C22_2 C23_2 H23_2 118.5 . . ?
C23_2 C24_2 C25_2 116.5(12) . . ?
C23_2 C24_2 H24_2 121.7 . . ?
C25_2 C24_2 H24_2 121.7 . . ?
C26_2 C25_2 C24_2 122.2(11) . . ?
C26_2 C25_2 H25_2 118.9 . . ?
C24_2 C25_2 H25_2 118.9 . . ?
C25_2 C26_2 C27_2 119.7(12) . . ?
C25_2 C26_2 H26_2 120.1 . . ?
C27_2 C26_2 H26_2 120.1 . . ?
C22_2 C27_2 C26_2 119.6(11) . . ?
C22_2 C27_2 H27_2 120.2 . . ?
C26_2 C27_2 H27_2 120.2 . . ?
O2_3 S1_3 O3_3 113.7(8) . . ?
O2_3 S1_3 O4_3 115.8(8) . . ?
O3_3 S1_3 O4_3 114.9(6) . . ?
O2_3 S1_3 C5_3 105.2(8) . . ?
O3_3 S1_3 C5_3 101.8(6) . . ?
O4_3 S1_3 C5_3 103.3(6) . . ?
F6_3 C5_3 F8_3 98.4(11) . . ?
F6_3 C5_3 F7_3 98.6(12) . . ?
F8_3 C5_3 F7_3 99.9(12) . . ?
F6_3 C5_3 S1_3 119.8(10) . . ?
F8_3 C5_3 S1_3 117.3(11) . . ?
F7_3 C5_3 S1_3 118.8(10) . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
N3_4 C2_4 C1_4 178.4(16) . . ?
O4_6 S1_6 O2_6 119.7(7) . . ?
O4_6 S1_6 O3_6 111.1(10) . . ?
O2_6 S1_6 O3_6 110.0(7) . . ?
O4_6 S1_6 C5_6 109.5(9) . . ?
O2_6 S1_6 C5_6 107.7(7) . . ?
O3_6 S1_6 C5_6 96.1(9) . . ?
F7_6 C5_6 F6_6 107.6(15) . . ?
F7_6 C5_6 F8_6 108.1(15) . . ?
F6_6 C5_6 F8_6 99.5(12) . . ?
F7_6 C5_6 S1_6 111.7(12) . . ?
F6_6 C5_6 S1_6 116.5(11) . . ?
F8_6 C5_6 S1_6 112.5(11) . . ?
O4_5 S1_5 O3_5 118.2(13) . . ?
O4_5 S1_5 O2_5 113.5(13) . . ?
O3_5 S1_5 O2_5 109.9(10) . . ?
O4_5 S1_5 C5_5 111.3(11) . . ?
O3_5 S1_5 C5_5 110.9(12) . . ?
O2_5 S1_5 C5_5 89.4(17) . . ?
F6_5 C5_5 F8_5 110(2) . . ?
F6_5 C5_5 F7_5 105(2) . . ?
F8_5 C5_5 F7_5 107(2) . . ?
F6_5 C5_5 S1_5 114(2) . . ?
F8_5 C5_5 S1_5 112(2) . . ?
F7_5 C5_5 S1_5 107.7(19) . . ?

_refine_diff_density_max         1.540
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.150



