# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_n597a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2374258'
loop_
_audit_author_name
_audit_author_address
'Takashi Nakamura'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C146 H172 F6 N16 O28 S2 Y4 2+), (C F3 S O3 -)2'
_chemical_formula_sum            'C148 H172 F12 N16 O34 S4 Y4'
_chemical_formula_weight         3430.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   10.1914(19)
_cell_length_b                   31.770(6)
_cell_length_c                   32.931(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10662(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.188
_cell_measurement_theta_max      18.841

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.185
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4938
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            215219
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_av_R_equivalents  0.2093
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.237
_diffrn_reflns_theta_max         23.250
_diffrn_reflns_theta_full        23.250
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15303
_reflns_number_gt                10981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
After successive trials, solvent accessible voids
of 3184 Å³ in all (29.9% of the cell volume, calculated by SQUEEZE)
were left unfilled, in which solvents (diisopropyl ether,
chloroform, and methanol) more than those presented 
in _atom_site_* are supposed to be heavily disordered.
The residual electron density was treated with SQUEEZE.

DFIX, DANG, RIGU, and ISOR restraints
were applied for the atoms of TfO- anions.

DANG and RIGU restraints were applied for one mesityl group.
The benzene ring of the mesityl group was fixed with AFIX 66.

See also the _shelx_res_file section
and the SQUEEZE RESULTS section for 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)+(0.1690P)²+33.9215P] 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_abs_structure_details 
;
 Flack x determined using 3348 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         15303
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     425
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1053
_refine_ls_wR_factor_ref         0.2968
_refine_ls_wR_factor_gt          0.2676
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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
Y1 Y 0.22615(16) 0.36909(5) 0.12913(4) 0.0438(4) Uani 1 1 d . . . . .
Y2 Y 0.73731(18) 0.36219(4) 0.38423(4) 0.0480(5) Uani 1 1 d . . . . .
O1 O 0.3025(11) 0.4229(3) 0.0933(3) 0.043(3) Uani 1 1 d . . . . .
O2 O 0.6802(13) 0.3269(4) 0.3290(3) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.4156(12) 0.4671(3) 0.0542(3) 0.033(3) Uani 1 1 d . . . . .
N2 N 0.4236(15) 0.2865(4) 0.2210(4) 0.048(4) Uani 1 1 d . . . . .
C1 C 0.6082(16) 0.2133(5) 0.2847(4) 0.045(4) Uani 1 1 d . . . . .
H24 H 0.591310 0.186911 0.272058 0.054 Uiso 1 1 calc R U . . .
N3 N 0.7740(13) 0.3440(4) 0.4581(3) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.5595(15) 0.2490(5) 0.2683(4) 0.037(4) Uani 1 1 d . . . . .
N4 N 0.8143(10) 0.2888(4) 0.3933(3) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.6824(14) 0.2151(5) 0.3197(4) 0.036(4) Uani 1 1 d . . . . .
O3 O 0.3117(14) 0.3314(3) 0.1808(3) 0.066(4) Uani 1 1 d . . . . .
N5 N 0.1684(13) 0.2948(4) 0.1172(4) 0.046(3) Uani 1 1 d . . . . .
C4 C 0.4765(17) 0.2484(5) 0.2323(4) 0.044(4) Uani 1 1 d . . . . .
N6 N 0.1882(13) 0.3520(3) 0.0555(3) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.3272(16) 0.1805(5) 0.1513(4) 0.042(4) Uani 1 1 d . . . . .
C6 C 0.6597(19) 0.4254(5) 0.5274(5) 0.052(5) Uani 1 1 d . . . . .
O4 O 0.2957(16) 0.4190(4) 0.1756(4) 0.082(4) Uani 1 1 d . . . . .
O5 O 0.653(2) 0.4129(4) 0.4188(4) 0.104(7) Uani 1 1 d . . . . .
C7 C 0.3602(17) 0.2179(5) 0.1749(4) 0.042(4) Uani 1 1 d . . . . .
C8 C 0.593(2) 0.4646(5) 0.5301(6) 0.064(6) Uani 1 1 d . . . . .
H1 H 0.586427 0.479143 0.555173 0.077 Uiso 1 1 calc R U . . .
C9 C 0.7278(19) 0.1732(4) 0.3373(4) 0.046(4) Uani 1 1 d . . . . .
C10 C 0.4274(14) 0.4593(5) -0.0171(5) 0.040(4) Uani 1 1 d . . . . .
H61 H 0.454105 0.470003 -0.042713 0.049 Uiso 1 1 calc R U . . .
N7 N 0.5658(18) 0.4643(4) 0.4590(4) 0.067(5) Uani 1 1 d . . . . .
O6 O 0.4266(11) 0.3445(4) 0.1074(4) 0.064(3) Uani 1 1 d D U . . .
N8 N 0.5916(16) 0.2867(4) 0.2819(3) 0.050(4) Uani 1 1 d . . . . .
C11 C 0.7114(17) 0.2535(4) 0.3366(4) 0.042(4) Uani 1 1 d . . . . .
C12 C 0.4415(17) 0.2140(5) 0.2088(4) 0.044(4) Uani 1 1 d . . . . .
H37 H 0.473818 0.186984 0.215976 0.053 Uiso 1 1 calc R U . . .
C13 C 0.541(2) 0.4803(5) 0.4964(5) 0.059(5) Uani 1 1 d . . . . .
C14 C 0.3437(14) 0.4325(4) 0.0576(4) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.4570(15) 0.4805(4) 0.0192(5) 0.039(4) Uani 1 1 d . . . . .
C16 C 0.8164(18) 0.1506(6) 0.3174(5) 0.056(5) Uani 1 1 d . . . . .
C17 C 0.7465(13) 0.3670(4) 0.4884(4) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.771382 0.355789 0.514015 0.043 Uiso 1 1 calc R U . . .
C18 C 0.333(2) 0.3994(6) -0.0535(5) 0.056(5) Uani 1 1 d . . . . .
O7 O 0.0420(13) 0.4097(6) 0.1150(5) 0.111(6) Uani 1 1 d . . . . .
C19 C -0.0017(15) 0.2524(5) 0.0799(5) 0.049(4) Uani 1 1 d . . . . .
H51 H -0.038435 0.241539 0.105667 0.059 Uiso 1 1 calc R U . . .
H52 H 0.061806 0.231512 0.069311 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2344(15) 0.3689(4) 0.0249(4) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.218308 0.354951 -0.000104 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3565(17) 0.4215(5) -0.0136(5) 0.047(4) Uani 1 1 d . . . . .
C22 C 1.060(2) 0.2456(6) 0.4712(5) 0.063(6) Uani 1 1 d . . . . .
H14 H 1.127494 0.267548 0.467572 0.075 Uiso 1 1 calc R U . . .
H15 H 1.103635 0.217938 0.474181 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3118(15) 0.4083(4) 0.0222(4) 0.038(4) Uani 1 1 d . . . . .
C24 C 0.6994(16) 0.4073(4) 0.5674(3) 0.069(5) Uani 1 1 d G . . . .
C50 C 0.6196(15) 0.3774(5) 0.5858(4) 0.100(7) Uani 1 1 d G . . . .
C67 C 0.6547(19) 0.3604(5) 0.6232(4) 0.130(9) Uani 1 1 d DG . . . .
H2 H 0.600190 0.339991 0.635754 0.156 Uiso 1 1 calc R U . . .
C69 C 0.770(2) 0.3734(6) 0.6421(4) 0.150(10) Uani 1 1 d G . . . .
C70 C 0.8495(16) 0.4033(7) 0.6238(5) 0.156(11) Uani 1 1 d DG . . . .
H3 H 0.928125 0.412154 0.636711 0.187 Uiso 1 1 calc R U . . .
C68 C 0.8144(16) 0.4203(5) 0.5864(5) 0.113(8) Uani 1 1 d G . . . .
C25 C 0.397(2) 0.1721(6) 0.1150(5) 0.064(5) Uani 1 1 d . . . . .
C26 C 0.9652(16) 0.2450(5) 0.4349(5) 0.054(5) Uani 1 1 d . . . . .
H16 H 1.014504 0.237569 0.410057 0.065 Uiso 1 1 calc R U . . .
H17 H 0.897691 0.223126 0.439409 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0031(18) 0.3183(6) 0.0173(5) 0.058(5) Uani 1 1 d . . . . .
H53 H -0.058563 0.339751 0.027941 0.070 Uiso 1 1 calc R U . . .
H54 H 0.039648 0.328868 -0.008649 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2107(15) 0.2611(4) 0.1316(4) 0.036(3) Uani 1 1 d . . . . .
H39 H 0.176684 0.235583 0.120804 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7907(16) 0.2565(5) 0.3730(4) 0.042(4) Uani 1 1 d . . . . .
H25 H 0.829165 0.231087 0.382359 0.050 Uiso 1 1 calc R U . . .
O8 O 0.5372(12) 0.3323(5) 0.4035(4) 0.088(5) Uani 1 1 d . . . . .
C30 C 0.561(2) 0.1824(6) 0.3947(5) 0.067(5) Uani 1 1 d . . . . .
H26 H 0.527404 0.165462 0.417306 0.101 Uiso 1 1 calc R U . . .
H27 H 0.601683 0.208060 0.405291 0.101 Uiso 1 1 calc R U . . .
H28 H 0.488554 0.189858 0.376524 0.101 Uiso 1 1 calc R U . . .
C31 C 0.6844(18) 0.4070(4) 0.4899(4) 0.045(4) Uani 1 1 d . . . . .
C32 C 0.3448(19) 0.2932(5) 0.1892(4) 0.051(5) Uani 1 1 d . . . . .
C33 C 0.9048(19) 0.2974(5) 0.5039(5) 0.053(5) Uani 1 1 d . . . . .
H18 H 0.849283 0.303324 0.527890 0.063 Uiso 1 1 calc R U . . .
H19 H 0.973580 0.319334 0.502773 0.063 Uiso 1 1 calc R U . . .
C34 C 0.6553(18) 0.2909(5) 0.3150(4) 0.047(4) Uani 1 1 d . . . . .
C35 C 0.427(2) 0.3697(6) -0.0667(7) 0.075(6) Uani 1 1 d . . . . .
C36 C 0.659(2) 0.1579(5) 0.3721(5) 0.063(5) Uani 1 1 d . . . . .
C37 C 0.3079(18) 0.2578(5) 0.1636(4) 0.049(5) Uani 1 1 d . . . . .
C38 C 0.377(2) 0.1373(7) 0.0932(6) 0.075(6) Uani 1 1 d . . . . .
H40 H 0.422802 0.132761 0.068577 0.090 Uiso 1 1 calc R U . . .
C39 C 0.8886(19) 0.1671(6) 0.2805(5) 0.062(5) Uani 1 1 d . . . . .
H29 H 0.949244 0.145491 0.270480 0.093 Uiso 1 1 calc R U . . .
H30 H 0.825258 0.174076 0.259129 0.093 Uiso 1 1 calc R U . . .
H31 H 0.938170 0.192374 0.287920 0.093 Uiso 1 1 calc R U . . .
C40 C 0.233(2) 0.1512(6) 0.1647(5) 0.065(5) Uani 1 1 d . . . . .
O9 O 0.717(3) 0.4138(4) 0.3373(4) 0.170(13) Uani 1 1 d . . . . .
C41 C 0.406(3) 0.3521(7) -0.1056(6) 0.082(7) Uani 1 1 d . . . . .
H62 H 0.466380 0.331972 -0.115817 0.098 Uiso 1 1 calc R U . . .
C42 C 0.487(3) 0.2015(6) 0.0987(6) 0.088(8) Uani 1 1 d . . . . .
H41 H 0.494372 0.225693 0.116968 0.132 Uiso 1 1 calc R U . . .
H42 H 0.573012 0.188126 0.095618 0.132 Uiso 1 1 calc R U . . .
H43 H 0.455669 0.211011 0.072051 0.132 Uiso 1 1 calc R U . . .
C43 C 0.703(3) 0.1176(6) 0.3863(6) 0.086(8) Uani 1 1 d . . . . .
H32 H 0.665015 0.106478 0.410471 0.103 Uiso 1 1 calc R U . . .
C44 C 0.0669(16) 0.2945(5) 0.0872(5) 0.046(4) Uani 1 1 d . . . . .
H55 H -0.002043 0.314649 0.096674 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1172(17) 0.3110(4) 0.0486(5) 0.042(4) Uani 1 1 d . . . . .
H56 H 0.180247 0.290150 0.036974 0.050 Uiso 1 1 calc R U . . .
C46 C 0.8226(17) 0.3010(5) 0.4671(4) 0.044(4) Uani 1 1 d . . . . .
H20 H 0.744772 0.282152 0.470515 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1335(19) 0.4430(9) -0.0651(6) 0.096(9) Uani 1 1 d . . . . .
H64 H 0.062988 0.444327 -0.085296 0.143 Uiso 1 1 calc R U . . .
H65 H 0.095833 0.437326 -0.038256 0.143 Uiso 1 1 calc R U . . .
H66 H 0.180557 0.469847 -0.064520 0.143 Uiso 1 1 calc R U . . .
C48 C 0.303(3) 0.3629(8) -0.1283(6) 0.086(7) Uani 1 1 d . . . . .
C49 C 0.636(2) 0.4287(5) 0.4549(4) 0.059(5) Uani 1 1 d . . . . .
C51 C 0.280(2) 0.1057(6) 0.1084(6) 0.074(6) Uani 1 1 d . . . . .
C52 C -0.069(2) 0.2773(7) 0.0101(7) 0.085(7) Uani 1 1 d . . . . .
H57 H -0.145415 0.282352 -0.007958 0.102 Uiso 1 1 calc R U . . .
H58 H -0.010139 0.257022 -0.003635 0.102 Uiso 1 1 calc R U . . .
C53 C 0.970(2) 0.2556(7) 0.5101(5) 0.079(7) Uani 1 1 d . . . . .
H21 H 0.903258 0.233277 0.513577 0.094 Uiso 1 1 calc R U . . .
H22 H 1.025310 0.256354 0.534894 0.094 Uiso 1 1 calc R U . . .
C54 C 0.851(2) 0.1105(6) 0.3326(6) 0.071(6) Uani 1 1 d . . . . .
H33 H 0.914466 0.094485 0.318260 0.085 Uiso 1 1 calc R U . . .
O10 O 0.048(2) 0.3561(5) 0.1761(5) 0.122(7) Uani 1 1 d . . . . .
O11 O 0.920(3) 0.4033(11) 0.4066(7) 0.243(19) Uani 1 1 d . . . . .
C55 C 0.227(2) 0.4081(7) -0.0762(6) 0.076(6) Uani 1 1 d . . . . .
C56 C 0.798(3) 0.0941(6) 0.3659(7) 0.091(8) Uani 1 1 d . . . . .
C57 C 0.537(3) 0.3578(6) -0.0406(7) 0.096(8) Uani 1 1 d . . . . .
H67 H 0.592077 0.337031 -0.054593 0.144 Uiso 1 1 calc R U . . .
H68 H 0.590041 0.382834 -0.034379 0.144 Uiso 1 1 calc R U . . .
H69 H 0.503810 0.345684 -0.015277 0.144 Uiso 1 1 calc R U . . .
C58 C 0.2147(19) 0.1130(5) 0.1439(6) 0.064(5) Uani 1 1 d . . . . .
H44 H 0.157195 0.092214 0.154573 0.077 Uiso 1 1 calc R U . . .
C59 C 0.893(3) 0.4504(10) 0.5690(8) 0.134(10) Uani 1 1 d . . . . .
H4 H 0.854542 0.459078 0.542929 0.201 Uiso 1 1 calc R U . . .
H5 H 0.898333 0.474832 0.587054 0.201 Uiso 1 1 calc R U . . .
H6 H 0.980462 0.438863 0.564439 0.201 Uiso 1 1 calc R U . . .
C60 C 0.271(3) 0.3375(9) -0.1690(7) 0.132(12) Uani 1 1 d . . . . .
H70 H 0.192890 0.349432 -0.181869 0.198 Uiso 1 1 calc R U . . .
H71 H 0.345868 0.339745 -0.187607 0.198 Uiso 1 1 calc R U . . .
H72 H 0.255516 0.307863 -0.162434 0.198 Uiso 1 1 calc R U . . .
C61 C 0.255(3) 0.0657(6) 0.0851(8) 0.114(9) Uani 1 1 d . . . . .
H45 H 0.309596 0.065365 0.060578 0.170 Uiso 1 1 calc R U . . .
H46 H 0.277893 0.041432 0.102198 0.170 Uiso 1 1 calc R U . . .
H47 H 0.162507 0.064116 0.077550 0.170 Uiso 1 1 calc R U . . .
C62 C 0.2060(17) 0.3901(6) -0.1139(6) 0.065(5) Uani 1 1 d . . . . .
H63 H 0.129206 0.396004 -0.129286 0.077 Uiso 1 1 calc R U . . .
C63 C -0.114(2) 0.2594(7) 0.0483(6) 0.071(6) Uani 1 1 d . . . . .
H59 H -0.157801 0.232138 0.042785 0.085 Uiso 1 1 calc R U . . .
H60 H -0.180822 0.278498 0.060292 0.085 Uiso 1 1 calc R U . . .
C64 C 0.825(3) 0.0484(7) 0.3809(10) 0.137(12) Uani 1 1 d . . . . .
H34 H 0.775416 0.043323 0.405997 0.205 Uiso 1 1 calc R U . . .
H35 H 0.796404 0.028358 0.360051 0.205 Uiso 1 1 calc R U . . .
H36 H 0.918592 0.044859 0.386095 0.205 Uiso 1 1 calc R U . . .
C65 C 0.505(3) 0.3641(7) 0.5700(7) 0.098(6) Uani 1 1 d . . . . .
H7 H 0.489965 0.377945 0.543790 0.147 Uiso 1 1 calc R U . . .
H8 H 0.508232 0.333503 0.565958 0.147 Uiso 1 1 calc R U . . .
H9 H 0.433094 0.371002 0.588590 0.147 Uiso 1 1 calc R U . . .
C66 C 0.154(3) 0.1595(9) 0.2038(9) 0.131(12) Uani 1 1 d . . . . .
H48 H 0.177530 0.187315 0.214638 0.197 Uiso 1 1 calc R U . . .
H49 H 0.060219 0.158727 0.197818 0.197 Uiso 1 1 calc R U . . .
H50 H 0.175463 0.137890 0.224001 0.197 Uiso 1 1 calc R U . . .
O12 O 0.934(2) 0.3570(8) 0.3472(6) 0.158(9) Uani 1 1 d . . . . .
S1 S 0.5504(8) 0.3335(3) 0.0971(3) 0.124(3) Uani 1 1 d D U . . .
S2 S 0.2527(11) 0.3612(4) 0.4741(4) 0.110(5) Uani 0.5 1 d D U P . .
F1 F 0.267(2) 0.4283(5) 0.5183(5) 0.071(5) Uani 0.5 1 d D U P . .
C71 C 0.9003(12) 0.2859(4) 0.4289(5) 0.034(4) Uani 1 1 d . . . . .
H23 H 0.971952 0.306976 0.424587 0.041 Uiso 1 1 calc R U . . .
O13 O 0.574(3) 0.3107(7) 0.0596(6) 0.180(11) Uani 1 1 d D U . . .
F2 F 0.240(3) 0.4366(10) 0.4525(8) 0.147(11) Uani 0.5 1 d D U P . .
O14 O 0.227(3) 0.3416(8) 0.5128(6) 0.084(8) Uani 0.5 1 d D U P . .
O15 O 0.616(2) 0.3125(9) 0.1357(6) 0.183(10) Uani 1 1 d D U . . .
F3 F 0.7832(19) 0.3620(9) 0.0970(11) 0.296(16) Uani 1 1 d D U . . .
F4 F 0.629(3) 0.3969(8) 0.0599(9) 0.271(14) Uani 1 1 d D U . . .
C72 C 0.660(2) 0.3758(8) 0.0927(9) 0.170(10) Uani 1 1 d D U . . .
O16 O 0.3886(19) 0.3680(8) 0.4636(8) 0.078(8) Uani 0.5 1 d D U P . .
F5 F 0.077(2) 0.4147(10) 0.4950(8) 0.121(10) Uani 0.5 1 d D U P . .
O17 O 0.168(2) 0.3510(10) 0.4407(6) 0.092(10) Uani 0.5 1 d D U P . .
C73 C 0.203(3) 0.4154(7) 0.4858(8) 0.085(8) Uani 0.5 1 d D U P . .
S3 S 0.1247(14) 0.2827(4) 0.2825(4) 0.105(4) Uani 0.5 1 d D U P . .
O18 O 0.130(2) 0.2527(7) 0.2513(6) 0.063(7) Uani 0.5 1 d D U P . .
O19 O -0.010(2) 0.2937(9) 0.2938(8) 0.082(8) Uani 0.5 1 d D U P . .
O20 O 0.218(4) 0.3167(10) 0.2852(9) 0.150(15) Uani 0.5 1 d D U P . .
F6 F 0.089(3) 0.2197(10) 0.3311(9) 0.143(11) Uani 0.5 1 d D U P . .
F7 F 0.296(2) 0.2385(13) 0.3231(10) 0.176(14) Uani 0.5 1 d D U P . .
F8 F 0.166(4) 0.2750(12) 0.3614(8) 0.187(16) Uani 0.5 1 d D U P . .
C74 C 0.172(3) 0.2521(9) 0.3272(7) 0.104(9) Uani 0.5 1 d D U P . .
C75 C 0.807(4) 0.3578(13) 0.6834(8) 0.25(2) Uani 1 1 d D . . . .
H10 H 0.742375 0.336961 0.692543 0.375 Uiso 1 1 calc R U . . .
H11 H 0.893892 0.344666 0.682170 0.375 Uiso 1 1 calc R U . . .
H12 H 0.808874 0.381418 0.702474 0.375 Uiso 1 1 calc R U . . .
F9 F 0.645(3) 0.4006(10) 0.1252(10) 0.307(16) 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
Y1 O1 2.218(10) . ?
Y1 O3 2.256(11) . ?
Y1 O6 2.301(11) . ?
Y1 O4 2.316(12) . ?
Y1 O7 2.325(14) . ?
Y1 O10 2.416(16) . ?
Y1 N5 2.465(13) . ?
Y1 N6 2.516(11) . ?
Y2 O5 2.153(12) . ?
Y2 O2 2.214(12) . ?
Y2 O9 2.263(13) . ?
Y2 O8 2.337(14) . ?
Y2 O12 2.35(2) . ?
Y2 O11 2.39(2) . ?
Y2 N4 2.479(12) . ?
Y2 N3 2.527(11) . ?
O1 C14 1.287(16) . ?
O2 C34 1.260(18) . ?
N1 C15 1.299(18) . ?
N1 C14 1.325(17) . ?
N2 C32 1.34(2) . ?
N2 C4 1.38(2) . ?
C1 C2 1.35(2) . ?
C1 C3 1.38(2) . ?
C1 H24 0.9500 . ?
N3 C17 1.268(16) . ?
N3 C46 1.484(18) . ?
C2 N8 1.32(2) . ?
C2 C4 1.46(2) . ?
N4 C29 1.249(17) . ?
N4 C71 1.466(18) . ?
C3 C11 1.37(2) . ?
C3 C9 1.53(2) . ?
O3 C32 1.291(18) . ?
N5 C28 1.249(18) . ?
N5 C44 1.431(19) . ?
C4 C12 1.39(2) . ?
N6 C20 1.235(17) . ?
N6 C45 1.507(18) . ?
C5 C40 1.41(2) . ?
C5 C25 1.42(2) . ?
C5 C7 1.46(2) . ?
C6 C31 1.39(2) . ?
C6 C8 1.42(2) . ?
C6 C24 1.493(19) . ?
O5 C49 1.303(19) . ?
C7 C12 1.40(2) . ?
C7 C37 1.42(2) . ?
C8 C13 1.33(2) . ?
C8 H1 0.9500 . ?
C9 C16 1.33(2) . ?
C9 C36 1.43(2) . ?
C10 C15 1.40(2) . ?
C10 C21 1.41(2) . ?
C10 H61 0.9500 . ?
N7 C49 1.35(2) . ?
N7 C13 1.36(2) . ?
O6 S1 1.353(12) . ?
N8 C34 1.28(2) . ?
C11 C29 1.45(2) . ?
C11 C34 1.50(2) . ?
C12 H37 0.9500 . ?
C13 C13 1.50(3) 2_665 ?
C14 C23 1.43(2) . ?
C15 C15 1.52(3) 2_665 ?
C16 C54 1.41(3) . ?
C16 C39 1.52(3) . ?
C17 C31 1.419(19) . ?
C17 H13 0.9500 . ?
C18 C55 1.34(3) . ?
C18 C35 1.41(3) . ?
C18 C21 1.51(2) . ?
C19 C44 1.53(2) . ?
C19 C63 1.57(2) . ?
C19 H51 0.9900 . ?
C19 H52 0.9900 . ?
C20 C23 1.479(19) . ?
C20 H38 0.9500 . ?
C21 C23 1.33(2) . ?
C22 C26 1.53(2) . ?
C22 C53 1.61(3) . ?
C22 H14 0.9900 . ?
C22 H15 0.9900 . ?
C24 C50 1.3900 . ?
C24 C68 1.3900 . ?
C50 C65 1.35(3) . ?
C50 C67 1.3900 . ?
C67 C69 1.3900 . ?
C67 H2 0.9500 . ?
C69 C70 1.3900 . ?
C69 C75 1.49(2) . ?
C70 C68 1.3900 . ?
C70 H3 0.9500 . ?
C68 C59 1.37(3) . ?
C25 C38 1.33(2) . ?
C25 C42 1.42(3) . ?
C26 C71 1.47(2) . ?
C26 H16 0.9900 . ?
C26 H17 0.9900 . ?
C27 C52 1.52(2) . ?
C27 C45 1.57(2) . ?
C27 H53 0.9900 . ?
C27 H54 0.9900 . ?
C28 C37 1.45(2) . ?
C28 H39 0.9500 . ?
C29 H25 0.9500 . ?
C30 C36 1.47(3) . ?
C30 H26 0.9800 . ?
C30 H27 0.9800 . ?
C30 H28 0.9800 . ?
C31 C49 1.43(2) . ?
C32 C37 1.45(2) . ?
C33 C46 1.48(2) . ?
C33 C53 1.50(2) . ?
C33 H18 0.9900 . ?
C33 H19 0.9900 . ?
C35 C41 1.42(3) . ?
C35 C57 1.46(3) . ?
C36 C43 1.43(2) . ?
C38 C51 1.49(3) . ?
C38 H40 0.9500 . ?
C39 H29 0.9800 . ?
C39 H30 0.9800 . ?
C39 H31 0.9800 . ?
C40 C58 1.41(2) . ?
C40 C66 1.54(3) . ?
C41 C48 1.33(3) . ?
C41 H62 0.9500 . ?
C42 H41 0.9800 . ?
C42 H42 0.9800 . ?
C42 H43 0.9800 . ?
C43 C56 1.40(3) . ?
C43 H32 0.9500 . ?
C44 C45 1.47(2) . ?
C44 H55 1.0000 . ?
C45 H56 1.0000 . ?
C46 C71 1.56(2) . ?
C46 H20 1.0000 . ?
C47 C55 1.51(3) . ?
C47 H64 0.9800 . ?
C47 H65 0.9800 . ?
C47 H66 0.9800 . ?
C48 C62 1.39(3) . ?
C48 C60 1.60(3) . ?
C51 C58 1.37(3) . ?
C51 C61 1.51(2) . ?
C52 C63 1.46(3) . ?
C52 H57 0.9900 . ?
C52 H58 0.9900 . ?
C53 H21 0.9900 . ?
C53 H22 0.9900 . ?
C54 C56 1.33(3) . ?
C54 H33 0.9500 . ?
C55 C62 1.39(3) . ?
C56 C64 1.56(3) . ?
C57 H67 0.9800 . ?
C57 H68 0.9800 . ?
C57 H69 0.9800 . ?
C58 H44 0.9500 . ?
C59 H4 0.9800 . ?
C59 H5 0.9800 . ?
C59 H6 0.9800 . ?
C60 H70 0.9800 . ?
C60 H71 0.9800 . ?
C60 H72 0.9800 . ?
C61 H45 0.9800 . ?
C61 H46 0.9800 . ?
C61 H47 0.9800 . ?
C62 H63 0.9500 . ?
C63 H59 0.9900 . ?
C63 H60 0.9900 . ?
C64 H34 0.9800 . ?
C64 H35 0.9800 . ?
C64 H36 0.9800 . ?
C65 H7 0.9800 . ?
C65 H8 0.9800 . ?
C65 H9 0.9800 . ?
C66 H48 0.9800 . ?
C66 H49 0.9800 . ?
C66 H50 0.9800 . ?
S1 O13 1.452(15) . ?
S1 O15 1.586(16) . ?
S1 C72 1.75(2) . ?
S2 O17 1.434(19) . ?
S2 O14 1.442(19) . ?
S2 O16 1.445(19) . ?
S2 C73 1.83(2) . ?
F1 C73 1.32(2) . ?
C71 H23 1.0000 . ?
F2 C73 1.34(2) . ?
F3 C72 1.34(2) . ?
F4 C72 1.31(2) . ?
C72 F9 1.34(2) . ?
F5 C73 1.32(2) . ?
S3 O18 1.401(17) . ?
S3 O20 1.44(2) . ?
S3 O19 1.47(2) . ?
S3 C74 1.83(2) . ?
F6 C74 1.34(2) . ?
F7 C74 1.34(2) . ?
F8 C74 1.34(2) . ?
C75 H10 0.9800 . ?
C75 H11 0.9800 . ?
C75 H12 0.9800 . ?

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
O1 Y1 O3 132.4(5) . . ?
O1 Y1 O6 77.6(4) . . ?
O3 Y1 O6 73.3(5) . . ?
O1 Y1 O4 73.5(4) . . ?
O3 Y1 O4 75.3(4) . . ?
O6 Y1 O4 99.6(5) . . ?
O1 Y1 O7 75.4(5) . . ?
O3 Y1 O7 139.3(5) . . ?
O6 Y1 O7 147.4(5) . . ?
O4 Y1 O7 90.0(6) . . ?
O1 Y1 O10 137.2(5) . . ?
O3 Y1 O10 73.6(6) . . ?
O6 Y1 O10 143.8(6) . . ?
O4 Y1 O10 85.6(6) . . ?
O7 Y1 O10 67.5(6) . . ?
O1 Y1 N5 137.5(4) . . ?
O3 Y1 N5 72.8(4) . . ?
O6 Y1 N5 80.7(4) . . ?
O4 Y1 N5 146.6(4) . . ?
O7 Y1 N5 107.9(6) . . ?
O10 Y1 N5 76.1(5) . . ?
O1 Y1 N6 73.0(4) . . ?
O3 Y1 N6 132.3(4) . . ?
O6 Y1 N6 76.3(4) . . ?
O4 Y1 N6 146.3(4) . . ?
O7 Y1 N6 78.6(5) . . ?
O10 Y1 N6 117.7(6) . . ?
N5 Y1 N6 66.6(4) . . ?
O5 Y2 O2 135.0(6) . . ?
O5 Y2 O9 77.4(6) . . ?
O2 Y2 O9 77.4(4) . . ?
O5 Y2 O8 79.1(7) . . ?
O2 Y2 O8 77.7(5) . . ?
O9 Y2 O8 113.6(9) . . ?
O5 Y2 O12 132.0(8) . . ?
O2 Y2 O12 76.2(6) . . ?
O9 Y2 O12 76.9(10) . . ?
O8 Y2 O12 148.8(7) . . ?
O5 Y2 O11 75.0(11) . . ?
O2 Y2 O11 137.3(8) . . ?
O9 Y2 O11 83.4(9) . . ?
O8 Y2 O11 144.9(8) . . ?
O12 Y2 O11 62.3(10) . . ?
O5 Y2 N4 140.1(4) . . ?
O2 Y2 N4 72.9(4) . . ?
O9 Y2 N4 142.5(6) . . ?
O8 Y2 N4 82.0(5) . . ?
O12 Y2 N4 74.2(7) . . ?
O11 Y2 N4 103.3(9) . . ?
O5 Y2 N3 73.9(4) . . ?
O2 Y2 N3 135.5(4) . . ?
O9 Y2 N3 146.7(4) . . ?
O8 Y2 N3 77.0(5) . . ?
O12 Y2 N3 111.0(6) . . ?
O11 Y2 N3 73.3(6) . . ?
N4 Y2 N3 67.8(4) . . ?
C14 O1 Y1 141.5(9) . . ?
C34 O2 Y2 144.4(10) . . ?
C15 N1 C14 121.7(13) . . ?
C32 N2 C4 125.8(13) . . ?
C2 C1 C3 119.8(16) . . ?
C2 C1 H24 120.1 . . ?
C3 C1 H24 120.1 . . ?
C17 N3 C46 116.6(11) . . ?
C17 N3 Y2 126.4(9) . . ?
C46 N3 Y2 116.9(8) . . ?
N8 C2 C1 122.5(15) . . ?
N8 C2 C4 115.6(14) . . ?
C1 C2 C4 121.7(15) . . ?
C29 N4 C71 119.6(12) . . ?
C29 N4 Y2 130.3(10) . . ?
C71 N4 Y2 110.1(8) . . ?
C11 C3 C1 119.7(15) . . ?
C11 C3 C9 123.8(13) . . ?
C1 C3 C9 116.5(14) . . ?
C32 O3 Y1 139.6(9) . . ?
C28 N5 C44 120.6(13) . . ?
C28 N5 Y1 132.7(10) . . ?
C44 N5 Y1 106.7(10) . . ?
N2 C4 C12 116.2(14) . . ?
N2 C4 C2 115.8(14) . . ?
C12 C4 C2 128.0(14) . . ?
C20 N6 C45 116.0(11) . . ?
C20 N6 Y1 129.3(9) . . ?
C45 N6 Y1 113.8(9) . . ?
C40 C5 C25 118.7(15) . . ?
C40 C5 C7 122.0(14) . . ?
C25 C5 C7 119.2(16) . . ?
C31 C6 C8 120.7(15) . . ?
C31 C6 C24 125.0(14) . . ?
C8 C6 C24 114.3(14) . . ?
C49 O5 Y2 145.3(12) . . ?
C12 C7 C37 120.6(13) . . ?
C12 C7 C5 119.5(13) . . ?
C37 C7 C5 120.0(13) . . ?
C13 C8 C6 118.0(16) . . ?
C13 C8 H1 121.0 . . ?
C6 C8 H1 121.0 . . ?
C16 C9 C36 123.0(15) . . ?
C16 C9 C3 119.5(14) . . ?
C36 C9 C3 117.0(15) . . ?
C15 C10 C21 116.8(14) . . ?
C15 C10 H61 121.6 . . ?
C21 C10 H61 121.6 . . ?
C49 N7 C13 120.3(14) . . ?
S1 O6 Y1 173.7(9) . . ?
C34 N8 C2 120.8(14) . . ?
C3 C11 C29 120.9(13) . . ?
C3 C11 C34 115.4(13) . . ?
C29 C11 C34 123.7(12) . . ?
C4 C12 C7 122.1(14) . . ?
C4 C12 H37 119.0 . . ?
C7 C12 H37 119.0 . . ?
C8 C13 N7 122.8(16) . . ?
C8 C13 C13 122.4(11) . 2_665 ?
N7 C13 C13 114.6(9) . 2_665 ?
O1 C14 N1 117.0(12) . . ?
O1 C14 C23 122.8(12) . . ?
N1 C14 C23 120.2(13) . . ?
N1 C15 C10 121.9(14) . . ?
N1 C15 C15 117.1(8) . 2_665 ?
C10 C15 C15 121.0(9) . 2_665 ?
C9 C16 C54 118.8(18) . . ?
C9 C16 C39 122.7(16) . . ?
C54 C16 C39 118.4(16) . . ?
N3 C17 C31 129.9(13) . . ?
N3 C17 H13 115.1 . . ?
C31 C17 H13 115.1 . . ?
C55 C18 C35 120.8(18) . . ?
C55 C18 C21 121.0(17) . . ?
C35 C18 C21 118.2(19) . . ?
C44 C19 C63 108.3(14) . . ?
C44 C19 H51 110.0 . . ?
C63 C19 H51 110.0 . . ?
C44 C19 H52 110.0 . . ?
C63 C19 H52 110.0 . . ?
H51 C19 H52 108.4 . . ?
N6 C20 C23 128.3(12) . . ?
N6 C20 H38 115.9 . . ?
C23 C20 H38 115.9 . . ?
C23 C21 C10 121.1(15) . . ?
C23 C21 C18 124.8(14) . . ?
C10 C21 C18 114.1(14) . . ?
C26 C22 C53 105.5(15) . . ?
C26 C22 H14 110.6 . . ?
C53 C22 H14 110.6 . . ?
C26 C22 H15 110.6 . . ?
C53 C22 H15 110.6 . . ?
H14 C22 H15 108.8 . . ?
C21 C23 C14 118.1(13) . . ?
C21 C23 C20 120.0(13) . . ?
C14 C23 C20 121.8(12) . . ?
C50 C24 C68 120.0 . . ?
C50 C24 C6 119.3(13) . . ?
C68 C24 C6 120.7(13) . . ?
C65 C50 C67 116.4(14) . . ?
C65 C50 C24 123.6(14) . . ?
C67 C50 C24 120.0 . . ?
C50 C67 C69 120.0 . . ?
C50 C67 H2 120.0 . . ?
C69 C67 H2 120.0 . . ?
C70 C69 C67 120.0 . . ?
C70 C69 C75 118(2) . . ?
C67 C69 C75 122(2) . . ?
C68 C70 C69 120.0 . . ?
C68 C70 H3 120.0 . . ?
C69 C70 H3 120.0 . . ?
C59 C68 C70 119.5(18) . . ?
C59 C68 C24 120.5(18) . . ?
C70 C68 C24 120.0 . . ?
C38 C25 C5 122(2) . . ?
C38 C25 C42 116.2(19) . . ?
C5 C25 C42 121.4(16) . . ?
C71 C26 C22 112.2(14) . . ?
C71 C26 H16 109.2 . . ?
C22 C26 H16 109.2 . . ?
C71 C26 H17 109.2 . . ?
C22 C26 H17 109.2 . . ?
H16 C26 H17 107.9 . . ?
C52 C27 C45 109.5(15) . . ?
C52 C27 H53 109.8 . . ?
C45 C27 H53 109.8 . . ?
C52 C27 H54 109.8 . . ?
C45 C27 H54 109.8 . . ?
H53 C27 H54 108.2 . . ?
N5 C28 C37 125.1(13) . . ?
N5 C28 H39 117.5 . . ?
C37 C28 H39 117.5 . . ?
N4 C29 C11 127.3(14) . . ?
N4 C29 H25 116.3 . . ?
C11 C29 H25 116.3 . . ?
C36 C30 H26 109.5 . . ?
C36 C30 H27 109.5 . . ?
H26 C30 H27 109.5 . . ?
C36 C30 H28 109.5 . . ?
H26 C30 H28 109.5 . . ?
H27 C30 H28 109.5 . . ?
C6 C31 C17 119.3(13) . . ?
C6 C31 C49 116.8(14) . . ?
C17 C31 C49 123.8(13) . . ?
O3 C32 N2 118.2(13) . . ?
O3 C32 C37 122.4(14) . . ?
N2 C32 C37 119.2(14) . . ?
C46 C33 C53 115.7(14) . . ?
C46 C33 H18 108.4 . . ?
C53 C33 H18 108.4 . . ?
C46 C33 H19 108.4 . . ?
C53 C33 H19 108.4 . . ?
H18 C33 H19 107.4 . . ?
O2 C34 N8 120.7(15) . . ?
O2 C34 C11 118.0(14) . . ?
N8 C34 C11 121.2(14) . . ?
C18 C35 C41 116(2) . . ?
C18 C35 C57 120.8(18) . . ?
C41 C35 C57 123(2) . . ?
C9 C36 C43 114.7(17) . . ?
C9 C36 C30 124.0(15) . . ?
C43 C36 C30 121.0(17) . . ?
C7 C37 C28 120.6(14) . . ?
C7 C37 C32 116.1(14) . . ?
C28 C37 C32 122.8(13) . . ?
C25 C38 C51 118.7(19) . . ?
C25 C38 H40 120.7 . . ?
C51 C38 H40 120.7 . . ?
C16 C39 H29 109.5 . . ?
C16 C39 H30 109.5 . . ?
H29 C39 H30 109.5 . . ?
C16 C39 H31 109.5 . . ?
H29 C39 H31 109.5 . . ?
H30 C39 H31 109.5 . . ?
C58 C40 C5 120.5(16) . . ?
C58 C40 C66 119.2(19) . . ?
C5 C40 C66 120.1(16) . . ?
C48 C41 C35 122(2) . . ?
C48 C41 H62 119.1 . . ?
C35 C41 H62 119.1 . . ?
C25 C42 H41 109.5 . . ?
C25 C42 H42 109.5 . . ?
H41 C42 H42 109.5 . . ?
C25 C42 H43 109.5 . . ?
H41 C42 H43 109.5 . . ?
H42 C42 H43 109.5 . . ?
C56 C43 C36 122.2(19) . . ?
C56 C43 H32 118.9 . . ?
C36 C43 H32 118.9 . . ?
N5 C44 C45 110.1(13) . . ?
N5 C44 C19 116.3(14) . . ?
C45 C44 C19 109.7(13) . . ?
N5 C44 H55 106.7 . . ?
C45 C44 H55 106.7 . . ?
C19 C44 H55 106.7 . . ?
C44 C45 N6 110.4(11) . . ?
C44 C45 C27 111.3(14) . . ?
N6 C45 C27 108.9(12) . . ?
C44 C45 H56 108.7 . . ?
N6 C45 H56 108.7 . . ?
C27 C45 H56 108.7 . . ?
C33 C46 N3 115.2(12) . . ?
C33 C46 C71 110.4(13) . . ?
N3 C46 C71 106.9(12) . . ?
C33 C46 H20 108.1 . . ?
N3 C46 H20 108.1 . . ?
C71 C46 H20 108.1 . . ?
C55 C47 H64 109.5 . . ?
C55 C47 H65 109.5 . . ?
H64 C47 H65 109.5 . . ?
C55 C47 H66 109.5 . . ?
H64 C47 H66 109.5 . . ?
H65 C47 H66 109.5 . . ?
C41 C48 C62 121.8(18) . . ?
C41 C48 C60 120(2) . . ?
C62 C48 C60 117(2) . . ?
O5 C49 N7 118.9(15) . . ?
O5 C49 C31 120.4(15) . . ?
N7 C49 C31 120.6(13) . . ?
C58 C51 C38 119.6(16) . . ?
C58 C51 C61 120(2) . . ?
C38 C51 C61 120.6(19) . . ?
C63 C52 C27 110.7(17) . . ?
C63 C52 H57 109.5 . . ?
C27 C52 H57 109.5 . . ?
C63 C52 H58 109.5 . . ?
C27 C52 H58 109.5 . . ?
H57 C52 H58 108.1 . . ?
C33 C53 C22 108.6(15) . . ?
C33 C53 H21 110.0 . . ?
C22 C53 H21 110.0 . . ?
C33 C53 H22 110.0 . . ?
C22 C53 H22 110.0 . . ?
H21 C53 H22 108.4 . . ?
C56 C54 C16 123(2) . . ?
C56 C54 H33 118.4 . . ?
C16 C54 H33 118.4 . . ?
C18 C55 C62 123(2) . . ?
C18 C55 C47 121.8(17) . . ?
C62 C55 C47 115(2) . . ?
C54 C56 C43 117.9(18) . . ?
C54 C56 C64 124(2) . . ?
C43 C56 C64 118(2) . . ?
C35 C57 H67 109.5 . . ?
C35 C57 H68 109.5 . . ?
H67 C57 H68 109.5 . . ?
C35 C57 H69 109.5 . . ?
H67 C57 H69 109.5 . . ?
H68 C57 H69 109.5 . . ?
C51 C58 C40 120.0(18) . . ?
C51 C58 H44 120.0 . . ?
C40 C58 H44 120.0 . . ?
C68 C59 H4 109.5 . . ?
C68 C59 H5 109.5 . . ?
H4 C59 H5 109.5 . . ?
C68 C59 H6 109.5 . . ?
H4 C59 H6 109.5 . . ?
H5 C59 H6 109.5 . . ?
C48 C60 H70 109.5 . . ?
C48 C60 H71 109.5 . . ?
H70 C60 H71 109.5 . . ?
C48 C60 H72 109.5 . . ?
H70 C60 H72 109.5 . . ?
H71 C60 H72 109.5 . . ?
C51 C61 H45 109.5 . . ?
C51 C61 H46 109.5 . . ?
H45 C61 H46 109.5 . . ?
C51 C61 H47 109.5 . . ?
H45 C61 H47 109.5 . . ?
H46 C61 H47 109.5 . . ?
C55 C62 C48 117(2) . . ?
C55 C62 H63 121.7 . . ?
C48 C62 H63 121.7 . . ?
C52 C63 C19 113.5(17) . . ?
C52 C63 H59 108.9 . . ?
C19 C63 H59 108.9 . . ?
C52 C63 H60 108.9 . . ?
C19 C63 H60 108.9 . . ?
H59 C63 H60 107.7 . . ?
C56 C64 H34 109.5 . . ?
C56 C64 H35 109.5 . . ?
H34 C64 H35 109.5 . . ?
C56 C64 H36 109.5 . . ?
H34 C64 H36 109.5 . . ?
H35 C64 H36 109.5 . . ?
C50 C65 H7 109.5 . . ?
C50 C65 H8 109.5 . . ?
H7 C65 H8 109.5 . . ?
C50 C65 H9 109.5 . . ?
H7 C65 H9 109.5 . . ?
H8 C65 H9 109.5 . . ?
C40 C66 H48 109.5 . . ?
C40 C66 H49 109.5 . . ?
H48 C66 H49 109.5 . . ?
C40 C66 H50 109.5 . . ?
H48 C66 H50 109.5 . . ?
H49 C66 H50 109.5 . . ?
O6 S1 O13 119.9(13) . . ?
O6 S1 O15 107.6(11) . . ?
O13 S1 O15 113.7(13) . . ?
O6 S1 C72 114.5(11) . . ?
O13 S1 C72 101.9(15) . . ?
O15 S1 C72 96.8(14) . . ?
O17 S2 O14 118.3(17) . . ?
O17 S2 O16 115.1(15) . . ?
O14 S2 O16 116.7(18) . . ?
O17 S2 C73 102.0(16) . . ?
O14 S2 C73 99.8(14) . . ?
O16 S2 C73 100.0(14) . . ?
N4 C71 C26 115.5(12) . . ?
N4 C71 C46 108.7(10) . . ?
C26 C71 C46 113.0(14) . . ?
N4 C71 H23 106.3 . . ?
C26 C71 H23 106.3 . . ?
C46 C71 H23 106.3 . . ?
F4 C72 F9 109(3) . . ?
F4 C72 F3 119(3) . . ?
F9 C72 F3 102(3) . . ?
F4 C72 S1 108(2) . . ?
F9 C72 S1 108(2) . . ?
F3 C72 S1 109.7(19) . . ?
F1 C73 F5 108(2) . . ?
F1 C73 F2 112(2) . . ?
F5 C73 F2 118(3) . . ?
F1 C73 S2 109.1(17) . . ?
F5 C73 S2 108(2) . . ?
F2 C73 S2 103(2) . . ?
O18 S3 O20 121.9(17) . . ?
O18 S3 O19 112.6(16) . . ?
O20 S3 O19 115(2) . . ?
O18 S3 C74 102.6(15) . . ?
O20 S3 C74 100.0(18) . . ?
O19 S3 C74 99.8(15) . . ?
F6 C74 F7 111(3) . . ?
F6 C74 F8 108(3) . . ?
F7 C74 F8 108(3) . . ?
F6 C74 S3 109(2) . . ?
F7 C74 S3 110(2) . . ?
F8 C74 S3 112(2) . . ?
C69 C75 H10 109.5 . . ?
C69 C75 H11 109.5 . . ?
H10 C75 H11 109.5 . . ?
C69 C75 H12 109.5 . . ?
H10 C75 H12 109.5 . . ?
H11 C75 H12 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 N8 8(2) . . . . ?
C3 C1 C2 C4 -177.6(14) . . . . ?
C2 C1 C3 C11 -3(2) . . . . ?
C2 C1 C3 C9 177.0(14) . . . . ?
C32 N2 C4 C12 -2(2) . . . . ?
C32 N2 C4 C2 -179.8(16) . . . . ?
N8 C2 C4 N2 -11(2) . . . . ?
C1 C2 C4 N2 174.2(14) . . . . ?
N8 C2 C4 C12 171.4(16) . . . . ?
C1 C2 C4 C12 -4(3) . . . . ?
C40 C5 C7 C12 77(2) . . . . ?
C25 C5 C7 C12 -99.2(19) . . . . ?
C40 C5 C7 C37 -102(2) . . . . ?
C25 C5 C7 C37 82(2) . . . . ?
C31 C6 C8 C13 9(3) . . . . ?
C24 C6 C8 C13 -172.0(19) . . . . ?
C11 C3 C9 C16 -111.2(18) . . . . ?
C1 C3 C9 C16 69(2) . . . . ?
C11 C3 C9 C36 77(2) . . . . ?
C1 C3 C9 C36 -103.5(16) . . . . ?
C1 C2 N8 C34 -10(2) . . . . ?
C4 C2 N8 C34 174.6(15) . . . . ?
C1 C3 C11 C29 -179.0(14) . . . . ?
C9 C3 C11 C29 1(2) . . . . ?
C1 C3 C11 C34 1(2) . . . . ?
C9 C3 C11 C34 -178.9(14) . . . . ?
N2 C4 C12 C7 2(2) . . . . ?
C2 C4 C12 C7 179.7(16) . . . . ?
C37 C7 C12 C4 -1(3) . . . . ?
C5 C7 C12 C4 179.8(15) . . . . ?
C6 C8 C13 N7 -11(3) . . . . ?
C6 C8 C13 C13 175(2) . . . 2_665 ?
C49 N7 C13 C8 7(3) . . . . ?
C49 N7 C13 C13 -179(2) . . . 2_665 ?
Y1 O1 C14 N1 -160.6(11) . . . . ?
Y1 O1 C14 C23 21(2) . . . . ?
C15 N1 C14 O1 -176.9(14) . . . . ?
C15 N1 C14 C23 1(2) . . . . ?
C14 N1 C15 C10 0(2) . . . . ?
C14 N1 C15 C15 -177.7(15) . . . 2_665 ?
C21 C10 C15 N1 -3(2) . . . . ?
C21 C10 C15 C15 174.7(17) . . . 2_665 ?
C36 C9 C16 C54 -4(3) . . . . ?
C3 C9 C16 C54 -175.6(16) . . . . ?
C36 C9 C16 C39 -180.0(17) . . . . ?
C3 C9 C16 C39 8(3) . . . . ?
C46 N3 C17 C31 -171.6(16) . . . . ?
Y2 N3 C17 C31 3(2) . . . . ?
C45 N6 C20 C23 -178.0(14) . . . . ?
Y1 N6 C20 C23 -9(2) . . . . ?
C15 C10 C21 C23 5(2) . . . . ?
C15 C10 C21 C18 -177.4(15) . . . . ?
C55 C18 C21 C23 89(2) . . . . ?
C35 C18 C21 C23 -92(2) . . . . ?
C55 C18 C21 C10 -89(2) . . . . ?
C35 C18 C21 C10 90(2) . . . . ?
C10 C21 C23 C14 -3(2) . . . . ?
C18 C21 C23 C14 179.2(16) . . . . ?
C10 C21 C23 C20 178.4(14) . . . . ?
C18 C21 C23 C20 1(3) . . . . ?
O1 C14 C23 C21 178.2(15) . . . . ?
N1 C14 C23 C21 0(2) . . . . ?
O1 C14 C23 C20 -3(2) . . . . ?
N1 C14 C23 C20 178.5(13) . . . . ?
N6 C20 C23 C21 178.6(16) . . . . ?
N6 C20 C23 C14 0(2) . . . . ?
C31 C6 C24 C50 -84(2) . . . . ?
C8 C6 C24 C50 96.7(17) . . . . ?
C31 C6 C24 C68 96(2) . . . . ?
C8 C6 C24 C68 -83.0(19) . . . . ?
C68 C24 C50 C65 178(2) . . . . ?
C6 C24 C50 C65 -2(2) . . . . ?
C68 C24 C50 C67 0.0 . . . . ?
C6 C24 C50 C67 -179.7(13) . . . . ?
C65 C50 C67 C69 -178.3(18) . . . . ?
C24 C50 C67 C69 0.0 . . . . ?
C50 C67 C69 C70 0.0 . . . . ?
C50 C67 C69 C75 176(2) . . . . ?
C67 C69 C70 C68 0.0 . . . . ?
C75 C69 C70 C68 -176.5(19) . . . . ?
C69 C70 C68 C59 179(2) . . . . ?
C69 C70 C68 C24 0.0 . . . . ?
C50 C24 C68 C59 -179(2) . . . . ?
C6 C24 C68 C59 1(2) . . . . ?
C50 C24 C68 C70 0.0 . . . . ?
C6 C24 C68 C70 179.7(13) . . . . ?
C40 C5 C25 C38 0(3) . . . . ?
C7 C5 C25 C38 176.2(17) . . . . ?
C40 C5 C25 C42 175.9(19) . . . . ?
C7 C5 C25 C42 -7(3) . . . . ?
C53 C22 C26 C71 62(2) . . . . ?
C44 N5 C28 C37 -176.5(15) . . . . ?
Y1 N5 C28 C37 4(2) . . . . ?
C71 N4 C29 C11 -178.4(14) . . . . ?
Y2 N4 C29 C11 2(2) . . . . ?
C3 C11 C29 N4 -173.0(15) . . . . ?
C34 C11 C29 N4 7(3) . . . . ?
C8 C6 C31 C17 -177.6(17) . . . . ?
C24 C6 C31 C17 3(3) . . . . ?
C8 C6 C31 C49 -2(3) . . . . ?
C24 C6 C31 C49 178.6(18) . . . . ?
N3 C17 C31 C6 177.2(17) . . . . ?
N3 C17 C31 C49 2(3) . . . . ?
Y1 O3 C32 N2 163.3(13) . . . . ?
Y1 O3 C32 C37 -12(3) . . . . ?
C4 N2 C32 O3 -174.6(16) . . . . ?
C4 N2 C32 C37 1(3) . . . . ?
Y2 O2 C34 N8 161.2(14) . . . . ?
Y2 O2 C34 C11 -23(3) . . . . ?
C2 N8 C34 O2 -176.4(16) . . . . ?
C2 N8 C34 C11 8(3) . . . . ?
C3 C11 C34 O2 -179.2(15) . . . . ?
C29 C11 C34 O2 1(2) . . . . ?
C3 C11 C34 N8 -4(2) . . . . ?
C29 C11 C34 N8 176.4(16) . . . . ?
C55 C18 C35 C41 3(3) . . . . ?
C21 C18 C35 C41 -175.7(16) . . . . ?
C55 C18 C35 C57 -175(2) . . . . ?
C21 C18 C35 C57 6(3) . . . . ?
C16 C9 C36 C43 6(3) . . . . ?
C3 C9 C36 C43 177.6(16) . . . . ?
C16 C9 C36 C30 179.8(18) . . . . ?
C3 C9 C36 C30 -8(3) . . . . ?
C12 C7 C37 C28 -172.3(15) . . . . ?
C5 C7 C37 C28 7(2) . . . . ?
C12 C7 C37 C32 0(2) . . . . ?
C5 C7 C37 C32 179.3(16) . . . . ?
N5 C28 C37 C7 -173.1(16) . . . . ?
N5 C28 C37 C32 15(3) . . . . ?
O3 C32 C37 C7 175.1(17) . . . . ?
N2 C32 C37 C7 0(3) . . . . ?
O3 C32 C37 C28 -13(3) . . . . ?
N2 C32 C37 C28 172.3(16) . . . . ?
C5 C25 C38 C51 -2(3) . . . . ?
C42 C25 C38 C51 -178.4(19) . . . . ?
C25 C5 C40 C58 5(3) . . . . ?
C7 C5 C40 C58 -172.0(17) . . . . ?
C25 C5 C40 C66 -180(2) . . . . ?
C7 C5 C40 C66 4(3) . . . . ?
C18 C35 C41 C48 0(3) . . . . ?
C57 C35 C41 C48 178(2) . . . . ?
C9 C36 C43 C56 -4(3) . . . . ?
C30 C36 C43 C56 -179(2) . . . . ?
C28 N5 C44 C45 -114.9(16) . . . . ?
Y1 N5 C44 C45 64.5(14) . . . . ?
C28 N5 C44 C19 11(2) . . . . ?
Y1 N5 C44 C19 -169.9(12) . . . . ?
C63 C19 C44 N5 176.4(14) . . . . ?
C63 C19 C44 C45 -57.9(19) . . . . ?
N5 C44 C45 N6 -49.3(18) . . . . ?
C19 C44 C45 N6 -178.5(12) . . . . ?
N5 C44 C45 C27 -170.4(13) . . . . ?
C19 C44 C45 C27 60.4(17) . . . . ?
C20 N6 C45 C44 -179.7(14) . . . . ?
Y1 N6 C45 C44 10.0(16) . . . . ?
C20 N6 C45 C27 -57.2(18) . . . . ?
Y1 N6 C45 C27 132.4(11) . . . . ?
C52 C27 C45 C44 -58.2(19) . . . . ?
C52 C27 C45 N6 179.9(15) . . . . ?
C53 C33 C46 N3 -171.6(16) . . . . ?
C53 C33 C46 C71 -50(2) . . . . ?
C17 N3 C46 C33 -35(2) . . . . ?
Y2 N3 C46 C33 149.9(12) . . . . ?
C17 N3 C46 C71 -157.8(13) . . . . ?
Y2 N3 C46 C71 26.9(15) . . . . ?
C35 C41 C48 C62 -4(4) . . . . ?
C35 C41 C48 C60 -171(2) . . . . ?
Y2 O5 C49 N7 -179(2) . . . . ?
Y2 O5 C49 C31 -3(4) . . . . ?
C13 N7 C49 O5 176(2) . . . . ?
C13 N7 C49 C31 0(3) . . . . ?
C6 C31 C49 O5 -178(2) . . . . ?
C17 C31 C49 O5 -3(3) . . . . ?
C6 C31 C49 N7 -2(3) . . . . ?
C17 C31 C49 N7 173.0(18) . . . . ?
C25 C38 C51 C58 0(3) . . . . ?
C25 C38 C51 C61 -179(2) . . . . ?
C45 C27 C52 C63 55(2) . . . . ?
C46 C33 C53 C22 58(2) . . . . ?
C26 C22 C53 C33 -60(2) . . . . ?
C9 C16 C54 C56 0(3) . . . . ?
C39 C16 C54 C56 177(2) . . . . ?
C35 C18 C55 C62 -2(3) . . . . ?
C21 C18 C55 C62 176.7(17) . . . . ?
C35 C18 C55 C47 -173.3(19) . . . . ?
C21 C18 C55 C47 6(3) . . . . ?
C16 C54 C56 C43 1(4) . . . . ?
C16 C54 C56 C64 174(2) . . . . ?
C36 C43 C56 C54 1(4) . . . . ?
C36 C43 C56 C64 -172(2) . . . . ?
C38 C51 C58 C40 4(3) . . . . ?
C61 C51 C58 C40 -177(2) . . . . ?
C5 C40 C58 C51 -6(3) . . . . ?
C66 C40 C58 C51 178(2) . . . . ?
C18 C55 C62 C48 -2(3) . . . . ?
C47 C55 C62 C48 169.7(19) . . . . ?
C41 C48 C62 C55 5(3) . . . . ?
C60 C48 C62 C55 173(2) . . . . ?
C27 C52 C63 C19 -56(3) . . . . ?
C44 C19 C63 C52 57(2) . . . . ?
C29 N4 C71 C26 6.9(19) . . . . ?
Y2 N4 C71 C26 -173.1(11) . . . . ?
C29 N4 C71 C46 -121.3(14) . . . . ?
Y2 N4 C71 C46 58.7(12) . . . . ?
C22 C26 C71 N4 176.5(14) . . . . ?
C22 C26 C71 C46 -57.4(19) . . . . ?
C33 C46 C71 N4 178.2(12) . . . . ?
N3 C46 C71 N4 -55.8(15) . . . . ?
C33 C46 C71 C26 48.6(17) . . . . ?
N3 C46 C71 C26 174.6(12) . . . . ?
O6 S1 C72 F4 -71(2) . . . . ?
O13 S1 C72 F4 60(2) . . . . ?
O15 S1 C72 F4 176(2) . . . . ?
O6 S1 C72 F9 47(3) . . . . ?
O13 S1 C72 F9 178(2) . . . . ?
O15 S1 C72 F9 -66(2) . . . . ?
O6 S1 C72 F3 158(2) . . . . ?
O13 S1 C72 F3 -71(2) . . . . ?
O15 S1 C72 F3 45(2) . . . . ?
O17 S2 C73 F1 176(2) . . . . ?
O14 S2 C73 F1 54(2) . . . . ?
O16 S2 C73 F1 -66(2) . . . . ?
O17 S2 C73 F5 59(2) . . . . ?
O14 S2 C73 F5 -63(2) . . . . ?
O16 S2 C73 F5 178(2) . . . . ?
O17 S2 C73 F2 -66(2) . . . . ?
O14 S2 C73 F2 172(2) . . . . ?
O16 S2 C73 F2 53(2) . . . . ?
O18 S3 C74 F6 -57(2) . . . . ?
O20 S3 C74 F6 177(3) . . . . ?
O19 S3 C74 F6 59(2) . . . . ?
O18 S3 C74 F7 64(3) . . . . ?
O20 S3 C74 F7 -62(3) . . . . ?
O19 S3 C74 F7 180(3) . . . . ?
O18 S3 C74 F8 -176(2) . . . . ?
O20 S3 C74 F8 57(3) . . . . ?
O19 S3 C74 F8 -61(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H16 F8 0.99 2.52 3.31(4) 136.3 1_655 yes
C71 H23 O17 1.00 2.50 3.45(3) 158.2 1_655 yes

_refine_diff_density_max         1.180
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.120




# SQUEEZE RESULTS (Version =  90522)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.467 0.000 -0.238 1056 305 ' '
2 0.010 0.000 0.232 535 179 ' '
3 0.844 0.500 0.238 1055 299 ' '
4 0.060 0.500 0.768 535 187 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL n597a_a          P 21 21 2    R = 0.17
CELL   10.1914   31.7700   32.9310     90.00     90.00     90.00
SPGR P21212
# Solvent Accessible Volume =      3184
# Electrons Found in S.A.V. =       969
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.554 0.982 0.961 !       5.90 eA-3
C102 0.046 0.727 0.187 !       4.76 eA-3
C103 0.368 0.008 0.993 !       4.40 eA-3
C104 0.969 0.440 0.031 !       3.89 eA-3
Q105 0.156 0.119 0.734 !       3.68 eA-3
C106 0.180 0.531 0.070 !       3.08 eA-3
Q107 0.661 0.506 0.145 !       3.07 eA-3
C108 0.178 0.725 0.209 !       3.01 eA-3
C109 0.388 0.993 0.923 !       2.99 eA-3
C110 0.066 0.006 0.633 !       2.83 eA-3
C111 0.569 0.530 0.859 !       2.68 eA-3
Q112 0.244 0.662 0.170 !       2.60 eA-3
C113 0.060 0.014 0.195 !       2.57 eA-3
C114 0.098 1.002 0.855 !       2.37 eA-3
C115 0.170 0.692 0.226 !       2.35 eA-3
C116 0.088 0.515 0.438 !       2.28 eA-3
C117 0.374 0.911 0.266 !       2.22 eA-3
C118 0.381 0.479 0.827 !       2.19 eA-3
C119 0.962 0.461 0.744 !       2.10 eA-3
C120 0.802 0.480 0.701 !       2.09 eA-3
C121 0.496 0.921 0.210 !       2.09 eA-3
C122 0.354 0.990 0.757 !       2.08 eA-3
C123 0.014 1.002 0.250 !       2.08 eA-3
Q124 0.145 0.013 0.639 !       2.08 eA-3
C125 0.325 0.259 0.772 !       2.08 eA-3
C126 0.563 0.924 0.195 !       2.05 eA-3
C127 0.548 0.014 0.749 !       2.04 eA-3
C128 0.868 0.485 0.259 !       2.04 eA-3
C129 0.052 0.469 0.289 !       2.00 eA-3
Q130 0.672 0.946 0.962 !       2.00 eA-3
C131 0.343 0.968 0.728 !       1.98 eA-3
C132 0.458 0.969 0.726 !       1.96 eA-3
Q133 0.629 0.351 0.173 !       1.95 eA-3
C134 0.387 0.030 0.264 !       1.94 eA-3
C135 0.458 0.945 0.236 !       1.94 eA-3
C136 0.034 0.974 0.203 !       1.94 eA-3
C137 0.244 0.989 0.643 !       1.92 eA-3
C138 0.547 0.977 0.759 !       1.89 eA-3
C139 0.082 0.468 0.329 !       1.88 eA-3
C140 0.046 0.115 0.740 !       1.87 eA-3
C141 0.035 0.469 0.258 !       1.87 eA-3
C142 0.944 0.484 0.227 !       1.82 eA-3
C143 0.599 0.952 0.297 !       1.82 eA-3
C144 0.943 0.470 0.265 !       1.82 eA-3
Q145 0.437 0.408 0.244 !       1.81 eA-3
C146 0.199 0.955 0.234 !       1.79 eA-3
C147 0.064 0.415 0.719 !       1.79 eA-3
C148 0.574 0.970 0.242 !       1.78 eA-3
C149 0.413 0.977 0.952 !       1.77 eA-3
C150 0.053 0.886 0.748 !       1.75 eA-3
C151 0.079 0.018 0.218 !       1.75 eA-3
C152 0.971 0.443 0.711 !       1.73 eA-3
C153 0.649 0.991 0.251 !       1.72 eA-3
C154 0.272 0.039 0.263 !       1.71 eA-3
C155 0.439 0.016 0.717 !       1.70 eA-3
C156 0.460 0.482 0.373 !       1.69 eA-3
Q157 0.244 0.388 0.452 !       1.69 eA-3
C158 0.857 0.014 0.640 !       1.69 eA-3
Q159 0.844 0.439 0.827 !       1.68 eA-3
C160 0.075 0.945 0.626 !       1.67 eA-3
C161 0.558 0.493 0.344 !       1.66 eA-3
C162 0.501 0.496 0.843 !       1.65 eA-3
Q163 0.119 0.453 0.843 !       1.63 eA-3
C164 0.830 0.945 0.250 !       1.63 eA-3
C165 0.608 0.554 0.805 !       1.62 eA-3
C166 0.506 0.946 0.764 !       1.62 eA-3
C167 0.468 0.469 0.821 !       1.60 eA-3
C168 0.620 0.469 0.713 !       1.59 eA-3
C169 0.083 0.466 0.695 !       1.59 eA-3
C170 0.946 0.453 0.814 !       1.59 eA-3
C171 0.449 0.501 0.734 !       1.58 eA-3
C172 0.556 0.031 0.258 !       1.58 eA-3
C173 1.011 0.516 0.319 !       1.57 eA-3
Q174 0.344 0.390 0.250 !       1.55 eA-3
C175 0.299 0.961 0.196 !       1.54 eA-3
C176 0.218 0.938 0.213 !       1.54 eA-3
Q177 0.865 0.436 0.726 !       1.54 eA-3
Q178 0.846 0.360 0.376 !       1.53 eA-3
Q179 0.743 0.300 0.171 !       1.53 eA-3
Q180 1.014 0.516 0.429 !       1.52 eA-3
Q181 0.159 0.493 0.455 !       1.51 eA-3
C182 0.531 0.484 0.696 !       1.51 eA-3
C183 0.976 0.485 0.719 !       1.51 eA-3
C184 0.509 0.500 0.868 !       1.51 eA-3
C185 0.271 0.452 0.805 !       1.51 eA-3
C186 0.705 0.456 0.711 !       1.49 eA-3
C187 0.148 0.961 0.235 !       1.47 eA-3
C188 0.740 0.967 0.234 !       1.47 eA-3
C189 0.122 0.444 0.774 !       1.47 eA-3
Q190 0.139 0.883 0.759 !       1.46 eA-3
C191 0.742 0.049 0.236 !       1.46 eA-3
Q192 0.151 0.139 0.616 !       1.46 eA-3
Q193 0.356 0.382 0.275 !       1.44 eA-3
C194 0.193 0.476 0.321 !       1.42 eA-3
Q195 0.903 0.016 0.603 !       1.41 eA-3
Q196 0.344 0.381 0.312 !       1.41 eA-3
Q197 0.152 0.640 0.195 !       1.40 eA-3
C198 0.917 0.046 0.273 !       1.40 eA-3
Q199 0.344 0.462 0.701 !       1.40 eA-3
;


####################################################################### 
# 
# 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_n608c_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2374259'
loop_
_audit_author_name
_audit_author_address
'Takashi Nakamura'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C144 H176 N16 O24 Lu4 4+), (C F3 S O3 -)4'
_chemical_formula_sum            'C148 H176 F12 Lu4 N16 O36 S4'
_chemical_formula_weight         3811.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

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

_cell_length_a                   10.4748(6)
_cell_length_b                   31.6860(15)
_cell_length_c                   32.6723(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10844.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.398
_cell_measurement_theta_max      18.302

_exptl_crystal_description       'triangle plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.911
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            138748
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         26.374
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11116
_reflns_number_gt                7775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
After successive trials, solvent accessible voids
of 2914 Å³ (26.9% of the cell volume, calculated by SQUEEZE)
were left unfilled, in which solvents (diisopropyl ether,
chloroform, and methanol) more than those presented 
in _atom_site_* are supposed to be heavily disordered.
The residual electron density was treated with SQUEEZE.

DFIX, DANG, and RIGU restraints
were applied for the atoms of TfO- anions.

DANG and RIGU restraints 
were applied for a disordered mesityl group.
The benzen ring of the disordered mesityl group
was fixed with AFIX 66.

See also the _shelx_res_file section, 
the SQUEEZE RESULTS section, 
and Validation Reply Form for 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)+(0.1214P)²+30.7300P] 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_abs_structure_details 
;
 Flack x determined using 2768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11116
_refine_ls_number_parameters     625
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      5.375
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT234_n608c_a_sq          
;
PROBLEM: Large Hirshfeld Difference Lu1      --O6       .       0.39 Ang.  
RESPONSE: 
O6 is the oxygen atom of the water coordinating to Lu as a ligand.
The large anisotropic thermal factor of O6 could be due to a disorder.
However, it was difficult to analyse this as a suitable disorder model.
Given the flexible coordination nature of Lu,
the large anisotropic factor is not unreasonable.
Considering the importance as the coordination structure in the metal centre,
the structure is reported without restrain.
;
# end Validation Reply Form

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
Lu1 Lu 0.28197(7) 0.64369(2) 0.63551(2) 0.0578(2) Uani 1 1 d . . . . .
N1 N 0.2501(11) 0.6592(3) 0.7089(3) 0.048(3) Uani 1 1 d . . . . .
O1 O 0.3572(18) 0.5894(4) 0.6675(3) 0.098(5) Uani 1 1 d . . . . .
N2 N 0.2063(12) 0.7155(3) 0.6452(3) 0.049(3) Uani 1 1 d . . . . .
N3 N 0.4330(17) 0.5369(4) 0.7063(4) 0.074(4) Uani 1 1 d . . . . .
C1 C 0.4095(17) 0.5359(5) 0.7789(5) 0.062(4) Uani 1 1 d . . . . .
H1 H 0.419024 0.521610 0.804265 0.075 Uiso 1 1 calc R U . . .
O2 O 0.3417(14) 0.6782(3) 0.5803(3) 0.074(3) Uani 1 1 d . . . . .
C2 C 0.2320(17) 0.7490(4) 0.6237(3) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.193315 0.774596 0.632443 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2630(15) 0.6350(4) 0.7384(4) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.226338 0.644135 0.763470 0.064 Uiso 1 1 calc R U . . .
O3 O 0.4780(14) 0.6681(6) 0.6520(4) 0.104(5) Uani 1 1 d . . . . .
C4 C 0.3416(19) 0.5736(4) 0.7775(5) 0.065(4) Uani 1 1 d . . . . .
C5 C 0.4637(19) 0.5190(5) 0.7436(5) 0.066(5) Uani 1 1 d . . . . .
O4 O 0.315(3) 0.5919(4) 0.5873(4) 0.148(10) Uani 1 1 d . . . . .
C6 C 0.1244(14) 0.7184(4) 0.6820(4) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.051362 0.698500 0.677994 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0686(17) 0.7619(5) 0.6899(5) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.015691 0.770797 0.666265 0.076 Uiso 1 1 calc R U . . .
H17 H 0.138115 0.782734 0.693471 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3560(16) 0.8486(4) 0.6257(4) 0.057(4) Uani 1 1 d . . . . .
C9 C 0.2933(16) 0.8299(4) 0.5894(4) 0.049(3) Uani 1 1 d D . . . .
C10A C 0.313(3) 0.5909(12) 0.8181(8) 0.093(15) Uani 0.5 1 d DG U P A 1
C18A C 0.391(3) 0.6200(12) 0.8378(10) 0.095(15) Uani 0.5 1 d G U P A 1
C30A C 0.355(3) 0.6358(11) 0.8759(11) 0.130(17) Uani 0.5 1 d DG U P A 1
H37 H 0.408472 0.655727 0.889434 0.156 Uiso 0.5 1 calc R U P A 1
C36A C 0.243(3) 0.6224(11) 0.8942(9) 0.14(2) Uani 0.5 1 d G U P A 1
C34A C 0.165(3) 0.5932(10) 0.8744(9) 0.109(13) Uani 0.5 1 d DG U P A 1
H38 H 0.088133 0.584032 0.886953 0.131 Uiso 0.5 1 calc R U P A 1
C33A C 0.200(3) 0.5774(10) 0.8364(9) 0.100(14) Uani 0.5 1 d G U P A 1
C31A C 0.513(5) 0.6330(16) 0.8193(19) 0.111(19) Uani 0.5 1 d D U P A 1
H39 H 0.523048 0.619154 0.792725 0.167 Uiso 0.5 1 calc R U P A 1
H40 H 0.513546 0.663687 0.815629 0.167 Uiso 0.5 1 calc R U P A 1
H41 H 0.583342 0.624770 0.837400 0.167 Uiso 0.5 1 calc R U P A 1
C32A C 0.107(4) 0.5447(16) 0.8171(16) 0.107(16) Uani 0.5 1 d D U P A 1
H42 H 0.139658 0.535538 0.790439 0.161 Uiso 0.5 1 calc R U P A 1
H43 H 0.098862 0.520212 0.835240 0.161 Uiso 0.5 1 calc R U P A 1
H44 H 0.022587 0.557732 0.813398 0.161 Uiso 0.5 1 calc R U P A 1
C38A C 0.193(5) 0.6419(19) 0.9346(14) 0.16(3) Uani 0.5 1 d D U P A 1
H45 H 0.256392 0.661800 0.945328 0.240 Uiso 0.5 1 calc R U P A 1
H46 H 0.112682 0.656809 0.929423 0.240 Uiso 0.5 1 calc R U P A 1
H47 H 0.178522 0.619442 0.954728 0.240 Uiso 0.5 1 calc R U P A 1
C10B C 0.275(3) 0.5861(10) 0.8152(6) 0.056(8) Uani 0.5 1 d DG . P A 2
C18B C 0.339(3) 0.6131(10) 0.8417(8) 0.071(9) Uani 0.5 1 d G . P A 2
C30B C 0.293(3) 0.6196(10) 0.8811(7) 0.080(10) Uani 0.5 1 d DG . P A 2
H48 H 0.336581 0.638001 0.899233 0.097 Uiso 0.5 1 calc R U P A 2
C36B C 0.182(3) 0.5992(11) 0.8939(7) 0.095(11) Uani 0.5 1 d G . P A 2
C34B C 0.118(3) 0.5722(11) 0.8674(9) 0.15(3) Uani 0.5 1 d DG . P A 2
H49 H 0.042688 0.558275 0.876164 0.184 Uiso 0.5 1 calc R U P A 2
C33B C 0.164(3) 0.5657(9) 0.8280(8) 0.080(11) Uani 0.5 1 d G . P A 2
C31B C 0.464(4) 0.6351(16) 0.8284(13) 0.079(12) Uani 0.5 1 d D . P A 2
H50 H 0.495212 0.652761 0.850847 0.119 Uiso 0.5 1 calc R U P A 2
H51 H 0.527827 0.613778 0.821513 0.119 Uiso 0.5 1 calc R U P A 2
H52 H 0.446816 0.652788 0.804389 0.119 Uiso 0.5 1 calc R U P A 2
C32B C 0.083(6) 0.545(3) 0.7951(18) 0.19(4) Uani 0.5 1 d D . P A 2
H53 H 0.131680 0.542848 0.769581 0.278 Uiso 0.5 1 calc R U P A 2
H54 H 0.059143 0.516199 0.804083 0.278 Uiso 0.5 1 calc R U P A 2
H55 H 0.005520 0.561388 0.790556 0.278 Uiso 0.5 1 calc R U P A 2
C38B C 0.117(7) 0.6093(17) 0.9336(14) 0.16(3) Uani 0.5 1 d D . P A 2
H56 H 0.041207 0.591381 0.936633 0.238 Uiso 0.5 1 calc R U P A 2
H57 H 0.175552 0.604199 0.956369 0.238 Uiso 0.5 1 calc R U P A 2
H58 H 0.090837 0.639044 0.933576 0.238 Uiso 0.5 1 calc R U P A 2
C11 C 0.3372(15) 0.7912(4) 0.5718(4) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.453(2) 0.8234(6) 0.6475(4) 0.074(5) Uani 1 1 d . . . . .
H25 H 0.467594 0.797007 0.632572 0.110 Uiso 1 1 calc R U . . .
H26 H 0.532421 0.839369 0.649286 0.110 Uiso 1 1 calc R U . . .
H27 H 0.421890 0.816899 0.675142 0.110 Uiso 1 1 calc R U . . .
C13 C 0.3274(16) 0.5942(4) 0.7395(4) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.1203(19) 0.7062(5) 0.7586(5) 0.068(5) Uani 1 1 d . . . . .
H18 H 0.050458 0.685110 0.758027 0.082 Uiso 1 1 calc R U . . .
H19 H 0.175745 0.699768 0.782355 0.082 Uiso 1 1 calc R U . . .
C15 C 0.311(2) 0.8883(5) 0.6384(6) 0.082(6) Uani 1 1 d . . . . .
H28 H 0.348861 0.899632 0.662472 0.099 Uiso 1 1 calc R U . . .
C16 C 0.2027(16) 0.8559(6) 0.5708(4) 0.064(4) Uani 1 1 d . . . . .
C17 C -0.013(2) 0.7599(6) 0.7286(5) 0.077(6) Uani 1 1 d . . . . .
H20 H -0.053767 0.787633 0.733554 0.093 Uiso 1 1 calc R U . . .
H21 H -0.081733 0.738626 0.725052 0.093 Uiso 1 1 calc R U . . .
C19 C 0.190(3) 0.9558(8) 0.6360(10) 0.155(13) Uani 1 1 d . . . . .
H29 H 0.240496 0.961276 0.660661 0.232 Uiso 1 1 calc R U . . .
H30 H 0.210664 0.976756 0.615029 0.232 Uiso 1 1 calc R U . . .
H31 H 0.098763 0.957603 0.642726 0.232 Uiso 1 1 calc R U . . .
C20 C 0.1657(19) 0.8950(5) 0.5865(5) 0.073(5) Uani 1 1 d . . . . .
H32 H 0.099790 0.910178 0.572965 0.087 Uiso 1 1 calc R U . . .
C21 C 0.366(2) 0.5736(5) 0.7048(5) 0.076(5) Uani 1 1 d . . . . .
O5 O 0.096(2) 0.6124(11) 0.6512(10) 0.238(18) Uani 1 1 d . . . . .
O6 O 0.106(3) 0.6530(14) 0.5928(16) 0.34(3) Uani 1 1 d . . . . .
C22 C 0.125(2) 0.8373(10) 0.5364(7) 0.143(13) Uani 1 1 d . . . . .
H33 H 0.065531 0.858578 0.526064 0.214 Uiso 1 1 calc R U . . .
H34 H 0.182606 0.828483 0.514296 0.214 Uiso 1 1 calc R U . . .
H35 H 0.077608 0.812843 0.546482 0.214 Uiso 1 1 calc R U . . .
N4 N 0.4330(15) 0.7202(4) 0.5335(4) 0.067(4) Uani 1 1 d . . . . .
C23 C 0.4594(18) 0.7589(5) 0.5176(4) 0.060(4) Uani 1 1 d . . . . .
C24 C 0.3125(13) 0.7516(4) 0.5881(4) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.1996(16) 0.7030(4) 0.7184(4) 0.054(4) Uani 1 1 d . . . . .
H22 H 0.275076 0.722117 0.721480 0.065 Uiso 1 1 calc R U . . .
C26 C 0.220(2) 0.9122(5) 0.6201(5) 0.079(5) Uani 1 1 d . . . . .
C27 C 0.4145(15) 0.7944(4) 0.5369(4) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.436022 0.821515 0.526544 0.058 Uiso 1 1 calc R U . . .
C28 C 0.066(2) 0.7485(6) 0.7631(6) 0.084(6) Uani 1 1 d . . . . .
H23 H 0.015109 0.749770 0.788502 0.101 Uiso 1 1 calc R U . . .
H24 H 0.136792 0.769235 0.765627 0.101 Uiso 1 1 calc R U . . .
C29 C 0.3630(17) 0.7142(5) 0.5678(4) 0.057(4) Uani 1 1 d . . . . .
S1 S 0.2663(16) 0.1415(5) 0.2214(5) 0.155(6) Uani 0.5 1 d D . P . .
O7 O 0.3007(19) 0.1564(8) 0.2625(7) 0.086(8) Uani 0.5 1 d D . P . .
O8 O 0.356(3) 0.1538(10) 0.1935(8) 0.122(11) Uani 0.5 1 d D . P . .
C37 C 0.296(3) 0.0853(7) 0.2289(9) 0.142(12) Uani 0.5 1 d D . P . .
F1 F 0.224(3) 0.0708(8) 0.2594(8) 0.131(9) Uani 0.5 1 d D . P . .
F2 F 0.423(3) 0.0899(14) 0.2366(13) 0.200(14) Uani 0.5 1 d D . P . .
F3 F 0.269(4) 0.0658(12) 0.1950(10) 0.213(18) Uani 0.5 1 d D . P . .
O9 O 0.127(2) 0.1347(15) 0.2147(11) 0.174(17) Uani 0.5 1 d D . P . .
S2 S 0.2629(17) 0.2324(7) 0.1219(5) 0.172(9) Uani 0.5 1 d D . P . .
O12 O 0.125(2) 0.2344(13) 0.1169(9) 0.134(13) Uani 0.5 1 d D . P . .
O10 O 0.297(3) 0.2666(12) 0.1500(9) 0.141(14) Uani 0.5 1 d D . P . .
F5 F 0.301(3) 0.2303(12) 0.0423(9) 0.167(13) Uani 0.5 1 d D . P . .
F4 F 0.220(3) 0.2868(10) 0.0687(9) 0.150(10) Uani 0.5 1 d D . P . .
F6 F 0.420(3) 0.2735(11) 0.0796(12) 0.178(15) Uani 0.5 1 d D . P . .
O11 O 0.341(5) 0.1964(12) 0.1218(19) 0.24(3) Uani 0.5 1 d D . P . .
C39 C 0.307(3) 0.2569(11) 0.0738(8) 0.140(12) Uani 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.163(12) . ?
Lu1 O2 2.199(11) . ?
Lu1 O5 2.25(2) . ?
Lu1 O3 2.259(16) . ?
Lu1 O4 2.301(13) . ?
Lu1 O6 2.33(4) . ?
Lu1 N2 2.431(11) . ?
Lu1 N1 2.471(10) . ?
N1 C3 1.239(16) . ?
N1 C25 1.519(16) . ?
O1 C21 1.319(19) . ?
N2 C2 1.301(17) . ?
N2 C6 1.480(17) . ?
N3 C21 1.35(2) . ?
N3 C5 1.385(19) . ?
C1 C4 1.39(2) . ?
C1 C5 1.39(2) . ?
C1 H1 0.9500 . ?
O2 C29 1.232(17) . ?
C2 C24 1.437(19) . ?
C2 H13 0.9500 . ?
C3 C13 1.458(18) . ?
C3 H14 0.9500 . ?
C4 C13 1.41(2) . ?
C4 C10A 1.47(3) . ?
C4 C10B 1.47(3) . ?
C5 C5 1.42(3) 2_665 ?
C6 C25 1.51(2) . ?
C6 C7 1.52(2) . ?
C6 H15 1.0000 . ?
C7 C17 1.53(2) . ?
C7 H16 0.9900 . ?
C7 H17 0.9900 . ?
C8 C15 1.40(2) . ?
C8 C12 1.47(2) . ?
C8 C9 1.482(19) . ?
C9 C16 1.39(2) . ?
C9 C11 1.430(18) . ?
C10A C18A 1.3900 . ?
C10A C33A 1.3900 . ?
C18A C30A 1.3900 . ?
C18A C31A 1.47(4) . ?
C30A C36A 1.3900 . ?
C30A H37 0.9500 . ?
C36A C34A 1.3900 . ?
C36A C38A 1.55(3) . ?
C34A C33A 1.3900 . ?
C34A H38 0.9500 . ?
C33A C32A 1.56(4) . ?
C31A H39 0.9800 . ?
C31A H40 0.9800 . ?
C31A H41 0.9800 . ?
C32A H42 0.9800 . ?
C32A H43 0.9800 . ?
C32A H44 0.9800 . ?
C38A H45 0.9800 . ?
C38A H46 0.9800 . ?
C38A H47 0.9800 . ?
C10B C18B 1.3900 . ?
C10B C33B 1.3900 . ?
C18B C30B 1.3900 . ?
C18B C31B 1.54(4) . ?
C30B C36B 1.3900 . ?
C30B H48 0.9500 . ?
C36B C34B 1.3900 . ?
C36B C38B 1.50(3) . ?
C34B C33B 1.3900 . ?
C34B H49 0.9500 . ?
C33B C32B 1.53(4) . ?
C31B H50 0.9800 . ?
C31B H51 0.9800 . ?
C31B H52 0.9800 . ?
C32B H53 0.9800 . ?
C32B H54 0.9800 . ?
C32B H55 0.9800 . ?
C38B H56 0.9800 . ?
C38B H57 0.9800 . ?
C38B H58 0.9800 . ?
C11 C24 1.386(17) . ?
C11 C27 1.402(19) . ?
C12 H25 0.9800 . ?
C12 H26 0.9800 . ?
C12 H27 0.9800 . ?
C13 C21 1.37(2) . ?
C14 C28 1.46(2) . ?
C14 C25 1.558(18) . ?
C14 H18 0.9900 . ?
C14 H19 0.9900 . ?
C15 C26 1.36(3) . ?
C15 H28 0.9500 . ?
C16 C20 1.40(2) . ?
C16 C22 1.51(2) . ?
C17 C28 1.45(3) . ?
C17 H20 0.9900 . ?
C17 H21 0.9900 . ?
C19 C26 1.51(3) . ?
C19 H29 0.9800 . ?
C19 H30 0.9800 . ?
C19 H31 0.9800 . ?
C20 C26 1.35(3) . ?
C20 H32 0.9500 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C22 H35 0.9800 . ?
N4 C29 1.353(18) . ?
N4 C23 1.359(19) . ?
C23 C27 1.38(2) . ?
C23 C23 1.43(3) 4_656 ?
C24 C29 1.460(19) . ?
C25 H22 1.0000 . ?
C27 H36 0.9500 . ?
C28 H23 0.9900 . ?
C28 H24 0.9900 . ?
S1 O8 1.36(2) . ?
S1 O7 1.469(19) . ?
S1 O9 1.49(2) . ?
S1 C37 1.83(2) . ?
C37 F3 1.30(2) . ?
C37 F1 1.34(2) . ?
C37 F2 1.36(2) . ?
S2 O11 1.41(2) . ?
S2 O12 1.46(2) . ?
S2 O10 1.46(2) . ?
S2 C39 1.81(2) . ?
F5 C39 1.33(2) . ?
F4 C39 1.33(2) . ?
F6 C39 1.31(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
O1 Lu1 O2 133.5(5) . . ?
O1 Lu1 O5 81.7(11) . . ?
O2 Lu1 O5 130.8(11) . . ?
O1 Lu1 O3 80.0(7) . . ?
O2 Lu1 O3 76.5(5) . . ?
O5 Lu1 O3 152.3(10) . . ?
O1 Lu1 O4 73.1(5) . . ?
O2 Lu1 O4 75.6(5) . . ?
O5 Lu1 O4 88.3(9) . . ?
O3 Lu1 O4 105.8(8) . . ?
O1 Lu1 O6 132.7(11) . . ?
O2 Lu1 O6 70.8(10) . . ?
O5 Lu1 O6 60.5(12) . . ?
O3 Lu1 O6 144.9(10) . . ?
O4 Lu1 O6 78.3(16) . . ?
O1 Lu1 N2 143.3(4) . . ?
O2 Lu1 N2 74.6(4) . . ?
O5 Lu1 N2 95.7(9) . . ?
O3 Lu1 N2 86.9(5) . . ?
O4 Lu1 N2 143.7(5) . . ?
O6 Lu1 N2 72.7(13) . . ?
O1 Lu1 N1 74.8(4) . . ?
O2 Lu1 N1 137.3(4) . . ?
O5 Lu1 N1 75.4(8) . . ?
O3 Lu1 N1 79.8(5) . . ?
O4 Lu1 N1 145.7(4) . . ?
O6 Lu1 N1 116.8(13) . . ?
N2 Lu1 N1 69.1(3) . . ?
C3 N1 C25 116.5(11) . . ?
C3 N1 Lu1 128.1(9) . . ?
C25 N1 Lu1 115.2(7) . . ?
C21 O1 Lu1 140.8(10) . . ?
C2 N2 C6 120.5(12) . . ?
C2 N2 Lu1 128.8(9) . . ?
C6 N2 Lu1 110.6(8) . . ?
C21 N3 C5 120.2(13) . . ?
C4 C1 C5 120.8(14) . . ?
C4 C1 H1 119.6 . . ?
C5 C1 H1 119.6 . . ?
C29 O2 Lu1 141.7(9) . . ?
N2 C2 C24 127.1(13) . . ?
N2 C2 H13 116.4 . . ?
C24 C2 H13 116.4 . . ?
N1 C3 C13 128.2(13) . . ?
N1 C3 H14 115.9 . . ?
C13 C3 H14 115.9 . . ?
C1 C4 C13 118.8(14) . . ?
C1 C4 C10A 113(2) . . ?
C13 C4 C10A 127(2) . . ?
C1 C4 C10B 116.5(17) . . ?
C13 C4 C10B 124.2(17) . . ?
N3 C5 C1 118.4(14) . . ?
N3 C5 C5 118.1(8) . 2_665 ?
C1 C5 C5 123.0(9) . 2_665 ?
N2 C6 C25 108.6(11) . . ?
N2 C6 C7 114.6(11) . . ?
C25 C6 C7 111.1(12) . . ?
N2 C6 H15 107.4 . . ?
C25 C6 H15 107.4 . . ?
C7 C6 H15 107.4 . . ?
C6 C7 C17 108.5(12) . . ?
C6 C7 H16 110.0 . . ?
C17 C7 H16 110.0 . . ?
C6 C7 H17 110.0 . . ?
C17 C7 H17 110.0 . . ?
H16 C7 H17 108.4 . . ?
C15 C8 C12 125.0(14) . . ?
C15 C8 C9 116.5(13) . . ?
C12 C8 C9 118.3(12) . . ?
C16 C9 C11 123.5(13) . . ?
C16 C9 C8 114.4(12) . . ?
C11 C9 C8 121.5(13) . . ?
C18A C10A C33A 120.0 . . ?
C18A C10A C4 123(2) . . ?
C33A C10A C4 117(2) . . ?
C30A C18A C10A 120.00(6) . . ?
C30A C18A C31A 120(2) . . ?
C10A C18A C31A 120(2) . . ?
C18A C30A C36A 120.00(6) . . ?
C18A C30A H37 120.0 . . ?
C36A C30A H37 120.0 . . ?
C34A C36A C30A 120.0 . . ?
C34A C36A C38A 118(2) . . ?
C30A C36A C38A 122(2) . . ?
C36A C34A C33A 120.0 . . ?
C36A C34A H38 120.0 . . ?
C33A C34A H38 120.0 . . ?
C34A C33A C10A 120.00(5) . . ?
C34A C33A C32A 116(2) . . ?
C10A C33A C32A 124(2) . . ?
C18A C31A H39 109.5 . . ?
C18A C31A H40 109.5 . . ?
H39 C31A H40 109.5 . . ?
C18A C31A H41 109.5 . . ?
H39 C31A H41 109.5 . . ?
H40 C31A H41 109.5 . . ?
C33A C32A H42 109.5 . . ?
C33A C32A H43 109.5 . . ?
H42 C32A H43 109.5 . . ?
C33A C32A H44 109.5 . . ?
H42 C32A H44 109.5 . . ?
H43 C32A H44 109.5 . . ?
C36A C38A H45 109.5 . . ?
C36A C38A H46 109.5 . . ?
H45 C38A H46 109.5 . . ?
C36A C38A H47 109.5 . . ?
H45 C38A H47 109.5 . . ?
H46 C38A H47 109.5 . . ?
C18B C10B C33B 120.0 . . ?
C18B C10B C4 117(2) . . ?
C33B C10B C4 121(2) . . ?
C10B C18B C30B 120.0 . . ?
C10B C18B C31B 120.7(19) . . ?
C30B C18B C31B 119.3(19) . . ?
C36B C30B C18B 120.0 . . ?
C36B C30B H48 120.0 . . ?
C18B C30B H48 120.0 . . ?
C30B C36B C34B 120.0 . . ?
C30B C36B C38B 123(2) . . ?
C34B C36B C38B 117(3) . . ?
C33B C34B C36B 120.00(6) . . ?
C33B C34B H49 120.0 . . ?
C36B C34B H49 120.0 . . ?
C34B C33B C10B 120.0 . . ?
C34B C33B C32B 121(2) . . ?
C10B C33B C32B 117(2) . . ?
C18B C31B H50 109.5 . . ?
C18B C31B H51 109.5 . . ?
H50 C31B H51 109.5 . . ?
C18B C31B H52 109.5 . . ?
H50 C31B H52 109.5 . . ?
H51 C31B H52 109.5 . . ?
C33B C32B H53 109.5 . . ?
C33B C32B H54 109.5 . . ?
H53 C32B H54 109.5 . . ?
C33B C32B H55 109.5 . . ?
H53 C32B H55 109.5 . . ?
H54 C32B H55 109.5 . . ?
C36B C38B H56 109.5 . . ?
C36B C38B H57 109.5 . . ?
H56 C38B H57 109.5 . . ?
C36B C38B H58 109.5 . . ?
H56 C38B H58 109.5 . . ?
H57 C38B H58 109.5 . . ?
C24 C11 C27 119.2(12) . . ?
C24 C11 C9 124.2(13) . . ?
C27 C11 C9 116.6(12) . . ?
C8 C12 H25 109.5 . . ?
C8 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C8 C12 H27 109.5 . . ?
H25 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
C21 C13 C4 118.4(13) . . ?
C21 C13 C3 122.8(13) . . ?
C4 C13 C3 118.7(13) . . ?
C28 C14 C25 110.3(13) . . ?
C28 C14 H18 109.6 . . ?
C25 C14 H18 109.6 . . ?
C28 C14 H19 109.6 . . ?
C25 C14 H19 109.6 . . ?
H18 C14 H19 108.1 . . ?
C26 C15 C8 127.2(16) . . ?
C26 C15 H28 116.4 . . ?
C8 C15 H28 116.4 . . ?
C9 C16 C20 123.6(14) . . ?
C9 C16 C22 117.4(17) . . ?
C20 C16 C22 118.1(17) . . ?
C28 C17 C7 109.3(15) . . ?
C28 C17 H20 109.8 . . ?
C7 C17 H20 109.8 . . ?
C28 C17 H21 109.8 . . ?
C7 C17 H21 109.8 . . ?
H20 C17 H21 108.3 . . ?
C26 C19 H29 109.5 . . ?
C26 C19 H30 109.5 . . ?
H29 C19 H30 109.5 . . ?
C26 C19 H31 109.5 . . ?
H29 C19 H31 109.5 . . ?
H30 C19 H31 109.5 . . ?
C26 C20 C16 122.7(16) . . ?
C26 C20 H32 118.7 . . ?
C16 C20 H32 118.7 . . ?
O1 C21 N3 113.3(14) . . ?
O1 C21 C13 124.0(14) . . ?
N3 C21 C13 122.2(15) . . ?
C16 C22 H33 109.5 . . ?
C16 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
C16 C22 H35 109.5 . . ?
H33 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
C29 N4 C23 123.7(13) . . ?
N4 C23 C27 119.5(13) . . ?
N4 C23 C23 115.4(9) . 4_656 ?
C27 C23 C23 125.0(9) . 4_656 ?
C11 C24 C2 118.1(12) . . ?
C11 C24 C29 119.5(12) . . ?
C2 C24 C29 122.3(12) . . ?
C6 C25 N1 108.5(11) . . ?
C6 C25 C14 111.5(13) . . ?
N1 C25 C14 114.5(11) . . ?
C6 C25 H22 107.3 . . ?
N1 C25 H22 107.3 . . ?
C14 C25 H22 107.3 . . ?
C20 C26 C15 115.3(15) . . ?
C20 C26 C19 124(2) . . ?
C15 C26 C19 120(2) . . ?
C23 C27 C11 120.7(13) . . ?
C23 C27 H36 119.6 . . ?
C11 C27 H36 119.6 . . ?
C17 C28 C14 111.8(17) . . ?
C17 C28 H23 109.3 . . ?
C14 C28 H23 109.3 . . ?
C17 C28 H24 109.3 . . ?
C14 C28 H24 109.3 . . ?
H23 C28 H24 107.9 . . ?
O2 C29 N4 120.3(13) . . ?
O2 C29 C24 122.4(13) . . ?
N4 C29 C24 117.3(12) . . ?
O8 S1 O7 110.5(18) . . ?
O8 S1 O9 128(2) . . ?
O7 S1 O9 115.0(19) . . ?
O8 S1 C37 104.4(19) . . ?
O7 S1 C37 98.5(16) . . ?
O9 S1 C37 93(2) . . ?
F3 C37 F1 110(3) . . ?
F3 C37 F2 115(3) . . ?
F1 C37 F2 117(3) . . ?
F3 C37 S1 108(2) . . ?
F1 C37 S1 110(2) . . ?
F2 C37 S1 95(2) . . ?
O11 S2 O12 128(3) . . ?
O11 S2 O10 117(3) . . ?
O12 S2 O10 106(2) . . ?
O11 S2 C39 101(3) . . ?
O12 S2 C39 98.0(19) . . ?
O10 S2 C39 99.5(18) . . ?
F6 C39 F4 111(3) . . ?
F6 C39 F5 114(3) . . ?
F4 C39 F5 109(3) . . ?
F6 C39 S2 106(2) . . ?
F4 C39 S2 104(2) . . ?
F5 C39 S2 113(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C2 C24 178.0(13) . . . . ?
Lu1 N2 C2 C24 0(2) . . . . ?
C25 N1 C3 C13 -169.3(16) . . . . ?
Lu1 N1 C3 C13 15(2) . . . . ?
C5 C1 C4 C13 1(3) . . . . ?
C5 C1 C4 C10A -169(2) . . . . ?
C5 C1 C4 C10B 173(2) . . . . ?
C21 N3 C5 C1 9(3) . . . . ?
C21 N3 C5 C5 -179(2) . . . 2_665 ?
C4 C1 C5 N3 -9(3) . . . . ?
C4 C1 C5 C5 179(2) . . . 2_665 ?
C2 N2 C6 C25 -120.9(14) . . . . ?
Lu1 N2 C6 C25 57.1(12) . . . . ?
C2 N2 C6 C7 4(2) . . . . ?
Lu1 N2 C6 C7 -178.0(11) . . . . ?
N2 C6 C7 C17 179.9(15) . . . . ?
C25 C6 C7 C17 -56.5(19) . . . . ?
C15 C8 C9 C16 4(2) . . . . ?
C12 C8 C9 C16 179.6(15) . . . . ?
C15 C8 C9 C11 175.4(15) . . . . ?
C12 C8 C9 C11 -9(2) . . . . ?
C1 C4 C10A C18A 93(3) . . . . ?
C13 C4 C10A C18A -75(3) . . . . ?
C1 C4 C10A C33A -89(3) . . . . ?
C13 C4 C10A C33A 103(3) . . . . ?
C33A C10A C18A C30A 0.0 . . . . ?
C4 C10A C18A C30A 178(3) . . . . ?
C33A C10A C18A C31A 177(3) . . . . ?
C4 C10A C18A C31A -4(4) . . . . ?
C10A C18A C30A C36A 0.0 . . . . ?
C31A C18A C30A C36A -177(3) . . . . ?
C18A C30A C36A C34A 0.0 . . . . ?
C18A C30A C36A C38A -174(3) . . . . ?
C30A C36A C34A C33A 0.0 . . . . ?
C38A C36A C34A C33A 175(3) . . . . ?
C36A C34A C33A C10A 0.0 . . . . ?
C36A C34A C33A C32A 180(3) . . . . ?
C18A C10A C33A C34A 0.0 . . . . ?
C4 C10A C33A C34A -178(3) . . . . ?
C18A C10A C33A C32A -180(3) . . . . ?
C4 C10A C33A C32A 2(3) . . . . ?
C1 C4 C10B C18B 94(2) . . . . ?
C13 C4 C10B C18B -94(2) . . . . ?
C1 C4 C10B C33B -74(3) . . . . ?
C13 C4 C10B C33B 98(2) . . . . ?
C33B C10B C18B C30B 0.0 . . . . ?
C4 C10B C18B C30B -168(2) . . . . ?
C33B C10B C18B C31B 178(3) . . . . ?
C4 C10B C18B C31B 11(3) . . . . ?
C10B C18B C30B C36B 0.0 . . . . ?
C31B C18B C30B C36B -178(3) . . . . ?
C18B C30B C36B C34B 0.0 . . . . ?
C18B C30B C36B C38B -171(4) . . . . ?
C30B C36B C34B C33B 0.0 . . . . ?
C38B C36B C34B C33B 172(4) . . . . ?
C36B C34B C33B C10B 0.0 . . . . ?
C36B C34B C33B C32B -166(5) . . . . ?
C18B C10B C33B C34B 0.0 . . . . ?
C4 C10B C33B C34B 167(3) . . . . ?
C18B C10B C33B C32B 167(5) . . . . ?
C4 C10B C33B C32B -26(5) . . . . ?
C16 C9 C11 C24 -112.4(17) . . . . ?
C8 C9 C11 C24 77(2) . . . . ?
C16 C9 C11 C27 70(2) . . . . ?
C8 C9 C11 C27 -100.1(16) . . . . ?
C1 C4 C13 C21 9(3) . . . . ?
C10A C4 C13 C21 176(2) . . . . ?
C10B C4 C13 C21 -163(2) . . . . ?
C1 C4 C13 C3 -176.3(17) . . . . ?
C10A C4 C13 C3 -9(3) . . . . ?
C10B C4 C13 C3 12(3) . . . . ?
N1 C3 C13 C21 -11(3) . . . . ?
N1 C3 C13 C4 174.0(18) . . . . ?
C12 C8 C15 C26 -178(2) . . . . ?
C9 C8 C15 C26 -3(3) . . . . ?
C11 C9 C16 C20 -175.7(16) . . . . ?
C8 C9 C16 C20 -5(2) . . . . ?
C11 C9 C16 C22 15(3) . . . . ?
C8 C9 C16 C22 -173.8(19) . . . . ?
C6 C7 C17 C28 62(2) . . . . ?
C9 C16 C20 C26 4(3) . . . . ?
C22 C16 C20 C26 173(2) . . . . ?
Lu1 O1 C21 N3 -177.1(17) . . . . ?
Lu1 O1 C21 C13 -5(4) . . . . ?
C5 N3 C21 O1 172.6(19) . . . . ?
C5 N3 C21 C13 0(3) . . . . ?
C4 C13 C21 O1 179(2) . . . . ?
C3 C13 C21 O1 4(3) . . . . ?
C4 C13 C21 N3 -9(3) . . . . ?
C3 C13 C21 N3 175.9(18) . . . . ?
C29 N4 C23 C27 0(3) . . . . ?
C29 N4 C23 C23 176.8(18) . . . 4_656 ?
C27 C11 C24 C2 -179.4(13) . . . . ?
C9 C11 C24 C2 3(2) . . . . ?
C27 C11 C24 C29 -2(2) . . . . ?
C9 C11 C24 C29 -179.5(15) . . . . ?
N2 C2 C24 C11 -174.0(16) . . . . ?
N2 C2 C24 C29 9(2) . . . . ?
N2 C6 C25 N1 -54.3(14) . . . . ?
C7 C6 C25 N1 178.8(12) . . . . ?
N2 C6 C25 C14 178.6(12) . . . . ?
C7 C6 C25 C14 51.7(17) . . . . ?
C3 N1 C25 C6 -149.2(14) . . . . ?
Lu1 N1 C25 C6 26.7(14) . . . . ?
C3 N1 C25 C14 -24(2) . . . . ?
Lu1 N1 C25 C14 152.0(12) . . . . ?
C28 C14 C25 C6 -51(2) . . . . ?
C28 C14 C25 N1 -174.9(16) . . . . ?
C16 C20 C26 C15 -2(3) . . . . ?
C16 C20 C26 C19 175(2) . . . . ?
C8 C15 C26 C20 1(3) . . . . ?
C8 C15 C26 C19 -175(2) . . . . ?
N4 C23 C27 C11 -3(2) . . . . ?
C23 C23 C27 C11 -178.7(19) 4_656 . . . ?
C24 C11 C27 C23 4(2) . . . . ?
C9 C11 C27 C23 -178.9(15) . . . . ?
C7 C17 C28 C14 -64(2) . . . . ?
C25 C14 C28 C17 58(2) . . . . ?
Lu1 O2 C29 N4 161.5(15) . . . . ?
Lu1 O2 C29 C24 -20(3) . . . . ?
C23 N4 C29 O2 179.4(17) . . . . ?
C23 N4 C29 C24 1(3) . . . . ?
C11 C24 C29 O2 -178.3(16) . . . . ?
C2 C24 C29 O2 -1(2) . . . . ?
C11 C24 C29 N4 0(2) . . . . ?
C2 C24 C29 N4 177.1(14) . . . . ?
O8 S1 C37 F3 -67(3) . . . . ?
O7 S1 C37 F3 179(2) . . . . ?
O9 S1 C37 F3 63(3) . . . . ?
O8 S1 C37 F1 173(2) . . . . ?
O7 S1 C37 F1 59(3) . . . . ?
O9 S1 C37 F1 -57(3) . . . . ?
O8 S1 C37 F2 51(3) . . . . ?
O7 S1 C37 F2 -62(2) . . . . ?
O9 S1 C37 F2 -178(3) . . . . ?
O11 S2 C39 F6 -74(3) . . . . ?
O12 S2 C39 F6 154(3) . . . . ?
O10 S2 C39 F6 47(3) . . . . ?
O11 S2 C39 F4 169(3) . . . . ?
O12 S2 C39 F4 38(3) . . . . ?
O10 S2 C39 F4 -70(3) . . . . ?
O11 S2 C39 F5 52(4) . . . . ?
O12 S2 C39 F5 -80(3) . . . . ?
O10 S2 C39 F5 172(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H15 O8 1.00 2.54 3.50(3) 160.4 5_455 yes
C7 H16 O10 0.99 2.36 3.14(3) 134.7 5_455 yes

_refine_diff_density_max         1.806
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.142




# SQUEEZE RESULTS (Version =  90522)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 1098 309 ' '
2 0.009 0.000 0.500 357 169 ' '
3 0.015 0.500 0.500 1098 309 ' '
4 0.504 0.500 0.000 357 169 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL n608c_a          I 2 2 2      R = 0.09
CELL   10.4748   31.6860   32.6723     90.00     90.00     90.00
SPGR I222
# Solvent Accessible Volume =      2914
# Electrons Found in S.A.V. =       899
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.657 0.492 0.017 !       3.28 eA-3
C102 0.501 0.476 0.000 !       2.94 eA-3
C103 0.371 0.383 0.491 !       2.69 eA-3
C104 0.406 0.494 0.009 !       2.63 eA-3
C105 0.081 0.978 0.468 !       2.56 eA-3
C106 0.712 0.404 0.453 !       2.29 eA-3
C107 0.166 0.977 0.492 !       2.25 eA-3
C108 0.100 0.065 0.100 !       2.21 eA-3
C109 0.128 0.501-0.001 !       2.16 eA-3
Q110 0.292 0.596 0.275 !       2.10 eA-3
C111 0.163 0.084 0.100 !       2.10 eA-3
Q112 0.191 0.360 0.367 !       2.06 eA-3
C113 0.306 0.461 0.035 !       2.02 eA-3
C114 0.551 0.514 0.383 !       2.02 eA-3
C115 0.254 0.501-0.001 !       1.93 eA-3
C116 1.003 0.501-0.002 !       1.89 eA-3
C117 0.496 0.498 0.046 !       1.88 eA-3
C118 1.000 0.475 0.001 !       1.86 eA-3
Q119 0.374 0.794 0.023 !       1.82 eA-3
C120 0.055 0.532 0.407 !       1.80 eA-3
C121 0.325 0.555 0.406 !       1.76 eA-3
Q122 0.202 0.572 0.382 !       1.76 eA-3
C123 0.028 0.484 0.062 !       1.71 eA-3
C124 0.461 0.461 0.478 !       1.70 eA-3
C125 0.156 0.563 0.427 !       1.70 eA-3
C126 0.434 0.373 0.493 !       1.69 eA-3
Q127 0.188 0.907 0.495 !       1.69 eA-3
C128 0.778 0.459 0.460 !       1.67 eA-3
Q129 0.387 0.351 0.367 !       1.67 eA-3
Q130 0.105 0.586 0.383 !       1.67 eA-3
C131 0.237 0.988 0.461 !       1.65 eA-3
Q132 0.522 0.937 0.468 !       1.63 eA-3
C133 0.942 0.481 0.000 !       1.63 eA-3
C134 0.729 0.876 0.071 !       1.62 eA-3
C135 0.594 0.964 0.491 !       1.62 eA-3
Q136 0.427 0.960 0.459 !       1.62 eA-3
C137 0.020 0.470 0.025 !       1.60 eA-3
C138 0.907 0.978 0.453 !       1.58 eA-3
C139 0.508 0.993 0.001 !       1.57 eA-3
C140 0.232 0.570 0.415 !       1.57 eA-3
C141 0.796 0.400 0.429 !       1.56 eA-3
C142 0.378 0.985 0.469 !       1.55 eA-3
C143 0.751 0.399 0.408 !       1.54 eA-3
C144 0.798 0.899 0.000 !       1.54 eA-3
C145 0.857 0.462 0.001 !       1.53 eA-3
C146 0.529 0.477 0.374 !       1.52 eA-3
C147 0.745 0.507 0.400 !       1.51 eA-3
C148 0.899 0.882 0.054 !       1.50 eA-3
C149 0.503 1.001 0.468 !       1.50 eA-3
Q150 0.212 0.221 0.079 !       1.49 eA-3
C151 0.895 0.866 0.040 !       1.48 eA-3
C152 0.715 0.497 0.606 !       1.47 eA-3
Q153 0.578 0.888 0.048 !       1.47 eA-3
C154 0.892 0.522 0.328 !       1.47 eA-3
C155 0.872 0.387 0.397 !       1.45 eA-3
C156 0.932 0.485 0.063 !       1.43 eA-3
C157 0.151 0.532 0.406 !       1.42 eA-3
C158 0.410 0.056 0.079 !       1.40 eA-3
C159 0.435 0.997 0.007 !       1.39 eA-3
C160 0.363 0.033 0.055 !       1.39 eA-3
C161 0.806 0.516 0.381 !       1.38 eA-3
C162 0.647 0.506 0.397 !       1.38 eA-3
C163 0.465 0.467 0.065 !       1.36 eA-3
C164 0.183 0.492 0.071 !       1.36 eA-3
Q165 0.427 0.798 0.025 !       1.36 eA-3
Q166 0.659 0.311 0.422 !       1.36 eA-3
C167 0.659 0.867 0.023 !       1.36 eA-3
C168 0.883 0.460 0.037 !       1.34 eA-3
C169 0.911 0.471 0.025 !       1.34 eA-3
C170 0.186 0.992 0.007 !       1.34 eA-3
Q171 0.625 0.012 0.186 !       1.33 eA-3
Q172 0.616 0.876 0.072 !       1.32 eA-3
C173 0.404 0.448 0.041 !       1.32 eA-3
Q174 0.089 0.318 0.490 !       1.31 eA-3
C175 0.943 0.480 0.484 !       1.31 eA-3
C176 0.637 0.015 0.101 !       1.30 eA-3
C177 0.257 0.857 0.002 !       1.29 eA-3
Q178 0.289 0.960 0.453 !       1.27 eA-3
Q179 0.769 0.336 0.470 !       1.25 eA-3
C180 0.818 0.990 0.452 !       1.25 eA-3
Q181 0.286 0.875 0.116 !       1.25 eA-3
Q182 0.409 0.447 0.078 !       1.23 eA-3
C183 0.547 0.962 0.452 !       1.23 eA-3
Q184 0.876 0.038 0.115 !       1.22 eA-3
C185 0.053 0.985 0.422 !       1.22 eA-3
Q186 0.340 0.834 0.000 !       1.22 eA-3
C187 0.008 0.359 0.493 !       1.22 eA-3
C188 0.140 0.368 0.491 !       1.20 eA-3
Q189 0.748 0.339 0.414 !       1.20 eA-3
Q190 0.214 0.468 0.070 !       1.20 eA-3
Q191 0.901 0.506 0.112 !       1.20 eA-3
Q192 0.979 0.307 0.459 !       1.20 eA-3
Q193 0.475 0.827 0.024 !       1.19 eA-3
C194 0.453 0.010 0.421 !       1.19 eA-3
C195 0.916 0.390 0.484 !       1.19 eA-3
C196 0.704 0.007 0.133 !       1.18 eA-3
C197 0.669 0.994 0.470 !       1.18 eA-3
C198 0.149 0.501 0.447 !       1.18 eA-3
C199 0.994 0.366 0.515 !       1.18 eA-3
;
####################################################################### 
# 
# 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_n611b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2374260'
loop_
_audit_author_name
_audit_author_address
'Takashi Nakamura'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C141 H177 Co3 Lu3 N12 O33 P9), 3(H2 O)'
_chemical_formula_sum            'C141 H183 Co3 Lu3 N12 O36 P9'
_chemical_formula_weight         3602.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

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

_cell_length_a                   35.451(3)
_cell_length_b                   35.451(3)
_cell_length_c                   35.451(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     44552(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      20.301

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             14640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            587824
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         26.361
_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             15201
_reflns_number_gt                12700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
After successive trials, solvent accessible voids
of 18116 Å³ (40.7% of the cell volume, calculated by SQUEEZE)
were left unfilled, in which solvents (cyclohexane,
chloroform, and methanol) more than those presented 
in _atom_site_* are supposed to be heavily disordered.
The residual electron density was treated with SQUEEZE.

DFIX, DANG, and RIGU restraints
were applied for the P(OMe)2 groups.

See also the _shelx_res_file section and
the SQUEEZE RESULTS section for 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)+(0.0538P)²+325.1148P] 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_abs_structure_details 
;
 Flack x determined using 5506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         15201
_refine_ls_number_parameters     629
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.082
_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
Lu1 Lu 0.68110(2) 0.86025(2) 0.89765(2) 0.04760(13) Uani 1 1 d . . . . .
Co1 Co 0.61219(6) 0.78471(6) 0.83891(6) 0.0824(6) Uani 1 1 d . . . . .
N5 N 0.7417(2) 0.9398(2) 0.8252(2) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.7183(2) 0.8988(2) 0.8669(2) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.7337(2) 0.8371(2) 0.9205(2) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.7414(3) 0.8181(3) 0.9502(3) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.7417(3) 0.9737(3) 0.8065(3) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.7155(3) 1.0010(3) 0.8154(3) 0.050(2) Uani 1 1 d . . . . .
H49 H 0.714642 1.023960 0.801544 0.060 Uiso 1 1 calc R U . . .
N3 N 0.7682(3) 0.7911(2) 0.9479(2) 0.048(2) Uani 1 1 d . . . . .
C47 C 0.6773(5) 0.8179(4) 1.1232(3) 0.076(4) Uani 1 1 d . . . . .
N2 N 0.6589(3) 0.9223(2) 0.9125(2) 0.053(2) Uani 1 1 d . . . . .
C48 C 0.6895(3) 0.9610(3) 0.8638(3) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.6788(3) 0.8731(2) 0.9642(2) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.7325(3) 0.8037(3) 1.0174(3) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.7127(3) 0.8083(3) 1.0541(3) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.7172(3) 0.9325(3) 0.8528(3) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.7237(3) 0.8253(3) 0.9863(3) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.6546(4) 0.9062(3) 0.9775(4) 0.070(4) Uani 1 1 d . . . . .
H38 H 0.671586 0.927168 0.985645 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6592(4) 0.7983(3) 1.0940(3) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.634921 0.787634 1.098181 0.077 Uiso 1 1 calc R U . . .
C39 C 0.7596(3) 0.7756(3) 1.0131(3) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.765676 0.759508 1.033645 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6609(3) 1.0245(3) 0.8534(3) 0.053(3) Uani 1 1 d . . . . .
C32 C 0.6975(3) 0.8568(3) 0.9908(3) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.693905 0.866129 1.015711 0.061 Uiso 1 1 calc R U . . .
C41 C 0.6132(5) 0.9880(5) 0.8184(6) 0.109(6) Uani 1 1 d . . . . .
H50 H 0.587001 0.991157 0.810124 0.164 Uiso 1 1 calc R U . . .
H51 H 0.629425 0.984284 0.796313 0.164 Uiso 1 1 calc R U . . .
H52 H 0.615026 0.965958 0.834974 0.164 Uiso 1 1 calc R U . . .
C19 C 0.6643(3) 0.9550(3) 0.8956(3) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.650706 0.976124 0.904785 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6456(6) 1.0836(4) 0.8817(4) 0.083(4) Uani 1 1 d . . . . .
H53 H 0.652717 1.104296 0.897160 0.099 Uiso 1 1 calc R U . . .
C44 C 0.6590(6) 0.8211(4) 1.1619(4) 0.104(6) Uani 1 1 d . . . . .
H28 H 0.633408 0.810682 1.160865 0.156 Uiso 1 1 calc R U . . .
H29 H 0.673957 0.806886 1.180340 0.156 Uiso 1 1 calc R U . . .
H30 H 0.657884 0.847635 1.169428 0.156 Uiso 1 1 calc R U . . .
C15 C 0.6899(3) 0.9945(3) 0.8452(3) 0.047(2) Uani 1 1 d . . . . .
C45 C 0.6553(4) 0.7751(4) 1.0277(4) 0.074(4) Uani 1 1 d . . . . .
H31 H 0.630370 0.767307 1.036753 0.111 Uiso 1 1 calc R U . . .
H32 H 0.652317 0.792615 1.006493 0.111 Uiso 1 1 calc R U . . .
H33 H 0.669400 0.752835 1.019286 0.111 Uiso 1 1 calc R U . . .
C33 C 0.6764(4) 0.7942(3) 1.0590(3) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.6100(5) 0.9551(5) 0.9550(5) 0.107(7) Uani 1 1 d . . . . .
H40 H 0.627865 0.974584 0.964085 0.128 Uiso 1 1 calc R U . . .
H41 H 0.595984 0.965487 0.933229 0.128 Uiso 1 1 calc R U . . .
C10 C 0.6067(7) 0.9327(5) 1.0227(5) 0.142(10) Uani 1 1 d . . . . .
H42 H 0.624617 0.952907 1.029791 0.170 Uiso 1 1 calc R U . . .
H43 H 0.589771 0.927671 1.044355 0.170 Uiso 1 1 calc R U . . .
C21 C 0.6108(7) 1.0826(4) 0.8676(5) 0.102(7) Uani 1 1 d . . . . .
C22 C 0.5994(4) 1.0518(4) 0.8457(5) 0.083(4) Uani 1 1 d . . . . .
H54 H 0.574726 1.050522 0.835395 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7300(4) 0.8270(4) 1.0831(4) 0.075(4) Uani 1 1 d . . . . .
C46 C 0.7683(6) 0.8455(7) 1.0774(5) 0.123(8) Uani 1 1 d . . . . .
H34 H 0.776303 0.857607 1.100948 0.185 Uiso 1 1 calc R U . . .
H35 H 0.786788 0.826352 1.070109 0.185 Uiso 1 1 calc R U . . .
H36 H 0.766416 0.864599 1.057459 0.185 Uiso 1 1 calc R U . . .
C42 C 0.7121(6) 1.0601(4) 0.8907(5) 0.102(6) Uani 1 1 d . . . . .
H55 H 0.726874 1.037956 0.883117 0.153 Uiso 1 1 calc R U . . .
H56 H 0.723940 1.082924 0.880431 0.153 Uiso 1 1 calc R U . . .
H57 H 0.711371 1.061702 0.918240 0.153 Uiso 1 1 calc R U . . .
C5 C 0.6285(5) 0.8956(5) 1.0107(4) 0.098(6) Uani 1 1 d . . . . .
H44 H 0.643531 0.885886 1.032097 0.117 Uiso 1 1 calc R U . . .
H45 H 0.610396 0.875873 1.002822 0.117 Uiso 1 1 calc R U . . .
C35 C 0.7127(5) 0.8304(5) 1.1178(4) 0.092(5) Uani 1 1 d . . . . .
H37 H 0.725971 0.841738 1.138113 0.110 Uiso 1 1 calc R U . . .
C23 C 0.6258(4) 1.0229(4) 0.8396(4) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.6319(4) 0.9191(3) 0.9430(3) 0.072(4) Uani 1 1 d . . . . .
H46 H 0.613295 0.898957 0.936421 0.087 Uiso 1 1 calc R U . . .
C62 C 0.5828(6) 0.9446(7) 0.9862(5) 0.139(10) Uani 1 1 d . . . . .
H47 H 0.566662 0.923348 0.978048 0.167 Uiso 1 1 calc R U . . .
H48 H 0.566356 0.966346 0.992260 0.167 Uiso 1 1 calc R U . . .
C43 C 0.5826(6) 1.1141(5) 0.8764(6) 0.119(7) Uani 1 1 d . . . . .
H58 H 0.558607 1.108832 0.863748 0.179 Uiso 1 1 calc R U . . .
H59 H 0.578566 1.115552 0.903677 0.179 Uiso 1 1 calc R U . . .
H60 H 0.592665 1.138249 0.867291 0.179 Uiso 1 1 calc R U . . .
P1 P 0.67107(14) 0.78576(12) 0.83593(16) 0.1005(15) Uani 1 1 d D . . . .
P2 P 0.60788(18) 0.84429(14) 0.83572(18) 0.124(2) Uani 1 1 d D . . . .
P3 P 0.6144(2) 0.7902(2) 0.89981(19) 0.156(3) Uani 1 1 d D . . . .
C49 C 0.6709(4) 1.0565(3) 0.8749(3) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.6496(3) 0.8102(3) 0.9166(3) 0.083(3) Uani 1 1 d . . . . .
C50 C 0.7712(3) 0.9792(3) 0.7772(3) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.6916(3) 0.8217(3) 0.8480(3) 0.084(3) Uani 1 1 d . . . . .
O7 O 0.6276(3) 0.8683(2) 0.8649(3) 0.092(3) Uani 1 1 d . . . . .
O3 O 0.6826(4) 0.7501(3) 0.8644(5) 0.138(5) Uani 1 1 d D . . . .
O4 O 0.6882(5) 0.7720(4) 0.7976(5) 0.143(6) Uani 1 1 d D . . . .
C53 C 0.5920(5) 0.7285(5) 0.8368(6) 0.094(5) Uani 1 1 d . . . . .
H61 H 0.597625 0.708830 0.854053 0.113 Uiso 1 1 calc R U . . .
C57 C 0.6092(8) 0.7370(5) 0.8051(6) 0.125(8) Uani 1 1 d G . . . .
H62 H 0.630614 0.724229 0.795230 0.151 Uiso 1 1 calc R U . . .
C54 C 0.5909(9) 0.7682(7) 0.7877(7) 0.148(11) Uani 1 1 d G . . . .
H63 H 0.598893 0.780495 0.765240 0.177 Uiso 1 1 calc R U . . .
C55 C 0.5609(7) 0.7774(8) 0.8081(11) 0.168(14) Uani 1 1 d G . . . .
H64 H 0.542137 0.795466 0.801772 0.201 Uiso 1 1 calc R U . . .
C56 C 0.5622(6) 0.7566(5) 0.8390(8) 0.131(9) Uani 1 1 d G . . . .
H65 H 0.545749 0.759589 0.859953 0.157 Uiso 1 1 calc R U . . .
C51 C 0.7214(5) 0.7442(6) 0.8759(8) 0.159(12) Uani 1 1 d D . . . .
H7 H 0.722871 0.722121 0.892428 0.238 Uiso 1 1 calc R U . . .
H8 H 0.737117 0.739972 0.853489 0.238 Uiso 1 1 calc R U . . .
H9 H 0.730535 0.766506 0.889413 0.238 Uiso 1 1 calc R U . . .
C52 C 0.6874(12) 0.7990(8) 0.7687(7) 0.207(16) Uani 1 1 d D . . . .
H10 H 0.698598 0.788301 0.745742 0.310 Uiso 1 1 calc R U . . .
H11 H 0.661288 0.806391 0.763590 0.310 Uiso 1 1 calc R U . . .
H12 H 0.701938 0.821251 0.776418 0.310 Uiso 1 1 calc R U . . .
O9 O 0.5693(5) 0.8638(5) 0.8262(6) 0.199(9) Uani 1 1 d D . . . .
O10 O 0.6250(7) 0.8544(4) 0.7937(3) 0.193(8) Uani 1 1 d D . . . .
O8 O 0.5746(4) 0.8126(6) 0.9131(7) 0.204(8) Uani 1 1 d D . . . .
C58 C 0.5642(9) 0.8200(12) 0.9515(9) 0.26(2) Uani 1 1 d D . . . .
H13 H 0.539973 0.833312 0.952052 0.396 Uiso 1 1 calc R U . . .
H14 H 0.561892 0.796097 0.965186 0.396 Uiso 1 1 calc R U . . .
H15 H 0.583589 0.835646 0.963455 0.396 Uiso 1 1 calc R U . . .
O11 O 0.6043(6) 0.7556(5) 0.9252(5) 0.171(7) Uani 1 1 d D . . . .
C60 C 0.6390(10) 0.8907(6) 0.7843(6) 0.205(16) Uani 1 1 d D . . . .
H16 H 0.647773 0.890764 0.758068 0.307 Uiso 1 1 calc R U . . .
H17 H 0.618884 0.909456 0.787290 0.307 Uiso 1 1 calc R U . . .
H18 H 0.660063 0.897084 0.801043 0.307 Uiso 1 1 calc R U . . .
C63 C 0.5472(9) 0.8817(10) 0.8545(11) 0.29(2) Uani 1 1 d D . . . .
H19 H 0.524297 0.892140 0.843141 0.439 Uiso 1 1 calc R U . . .
H20 H 0.540264 0.863158 0.873849 0.439 Uiso 1 1 calc R U . . .
H21 H 0.561847 0.902053 0.866155 0.439 Uiso 1 1 calc R U . . .
C64 C 0.6375(11) 0.7304(8) 0.9263(15) 0.32(3) Uani 1 1 d D . . . .
H22 H 0.631931 0.708379 0.942066 0.484 Uiso 1 1 calc R U . . .
H23 H 0.643541 0.722000 0.900623 0.484 Uiso 1 1 calc R U . . .
H24 H 0.659120 0.744031 0.936815 0.484 Uiso 1 1 calc R U . . .
O12 O 0.78931(12) 0.87091(12) 0.88932(12) 0.0149(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.190(7) . ?
Lu1 O2 2.193(8) . ?
Lu1 O6 2.203(8) . ?
Lu1 O7 2.241(10) . ?
Lu1 O5 2.257(9) . ?
Lu1 N2 2.395(8) . ?
Lu1 N4 2.406(9) . ?
Co1 C56 2.03(2) . ?
Co1 C54 2.050(19) . ?
Co1 C57 2.076(19) . ?
Co1 P1 2.090(6) . ?
Co1 C53 2.118(16) . ?
Co1 P2 2.121(5) . ?
Co1 C55 2.14(2) . ?
Co1 P3 2.169(7) . ?
N5 C11 1.335(12) . ?
N5 C12 1.372(13) . ?
O1 C11 1.294(12) . ?
O2 C38 1.278(12) . ?
C38 N3 1.351(12) . ?
C38 C30 1.448(13) . ?
C12 C14 1.377(14) . ?
C12 C50 1.489(13) . ?
C14 C15 1.413(15) . ?
C14 H49 0.9500 . ?
N3 C50 1.355(13) 5 ?
C47 C35 1.34(2) . ?
C47 C31 1.40(2) . ?
C47 C44 1.521(15) . ?
N2 C19 1.319(13) . ?
N2 C7 1.447(13) . ?
C48 C15 1.359(14) . ?
C48 C19 1.453(14) . ?
C48 C11 1.463(14) . ?
N4 C32 1.290(14) . ?
N4 C1 1.526(12) . ?
C28 C30 1.376(15) . ?
C28 C39 1.393(15) . ?
C28 C29 1.489(14) . ?
C29 C34 1.369(18) . ?
C29 C33 1.391(17) . ?
C30 C32 1.459(13) . ?
C1 C7 1.534(19) . ?
C1 C5 1.541(16) . ?
C1 H38 1.0000 . ?
C31 C33 1.391(14) . ?
C31 H25 0.9500 . ?
C39 C50 1.361(13) 5 ?
C39 H26 0.9500 . ?
C18 C23 1.339(18) . ?
C18 C49 1.412(16) . ?
C18 C15 1.507(14) . ?
C32 H27 0.9500 . ?
C41 C23 1.52(2) . ?
C41 H50 0.9800 . ?
C41 H51 0.9800 . ?
C41 H52 0.9800 . ?
C19 H39 0.9500 . ?
C20 C21 1.33(3) . ?
C20 C49 1.336(19) . ?
C20 H53 0.9500 . ?
C44 H28 0.9800 . ?
C44 H29 0.9800 . ?
C44 H30 0.9800 . ?
C45 C33 1.502(18) . ?
C45 H31 0.9800 . ?
C45 H32 0.9800 . ?
C45 H33 0.9800 . ?
C2 C62 1.514(19) . ?
C2 C7 1.555(15) . ?
C2 H40 0.9900 . ?
C2 H41 0.9900 . ?
C10 C5 1.584(17) . ?
C10 C62 1.60(3) . ?
C10 H42 0.9900 . ?
C10 H43 0.9900 . ?
C21 C22 1.40(2) . ?
C21 C43 1.53(2) . ?
C22 C23 1.404(17) . ?
C22 H54 0.9500 . ?
C34 C35 1.378(19) . ?
C34 C46 1.52(2) . ?
C46 H34 0.9800 . ?
C46 H35 0.9800 . ?
C46 H36 0.9800 . ?
C42 C49 1.57(2) . ?
C42 H55 0.9800 . ?
C42 H56 0.9800 . ?
C42 H57 0.9800 . ?
C5 H44 0.9900 . ?
C5 H45 0.9900 . ?
C35 H37 0.9500 . ?
C7 H46 1.0000 . ?
C62 H47 0.9900 . ?
C62 H48 0.9900 . ?
C43 H58 0.9800 . ?
C43 H59 0.9800 . ?
C43 H60 0.9800 . ?
P1 O5 1.529(11) . ?
P1 O4 1.566(14) . ?
P1 O3 1.666(13) . ?
P2 O7 1.511(11) . ?
P2 O9 1.570(14) . ?
P2 O10 1.648(15) . ?
P3 O6 1.553(11) . ?
P3 O11 1.565(14) . ?
P3 O8 1.684(18) . ?
O3 C51 1.453(17) . ?
O4 C52 1.40(2) . ?
C53 C57 1.31(3) . ?
C53 C56 1.45(3) . ?
C53 H61 0.9500 . ?
C57 C54 1.42(3) . ?
C57 H62 0.9500 . ?
C54 C55 1.33(4) . ?
C54 H63 0.9500 . ?
C55 C56 1.32(4) . ?
C55 H64 0.9500 . ?
C56 H65 0.9500 . ?
C51 H7 0.9800 . ?
C51 H8 0.9800 . ?
C51 H9 0.9800 . ?
C52 H10 0.9800 . ?
C52 H11 0.9800 . ?
C52 H12 0.9800 . ?
O9 C63 1.42(2) . ?
O10 C60 1.422(19) . ?
O8 C58 1.43(2) . ?
C58 H13 0.9800 . ?
C58 H14 0.9800 . ?
C58 H15 0.9800 . ?
O11 C64 1.48(2) . ?
C60 H16 0.9800 . ?
C60 H17 0.9800 . ?
C60 H18 0.9800 . ?
C63 H19 0.9800 . ?
C63 H20 0.9800 . ?
C63 H21 0.9800 . ?
C64 H22 0.9800 . ?
C64 H23 0.9800 . ?
C64 H24 0.9800 . ?

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
O1 Lu1 O2 84.6(3) . . ?
O1 Lu1 O6 163.8(4) . . ?
O2 Lu1 O6 91.0(3) . . ?
O1 Lu1 O7 99.9(4) . . ?
O2 Lu1 O7 163.4(3) . . ?
O6 Lu1 O7 80.3(4) . . ?
O1 Lu1 O5 83.7(3) . . ?
O2 Lu1 O5 85.5(3) . . ?
O6 Lu1 O5 80.4(4) . . ?
O7 Lu1 O5 79.2(4) . . ?
O1 Lu1 N2 74.6(3) . . ?
O2 Lu1 N2 122.8(3) . . ?
O6 Lu1 N2 120.4(4) . . ?
O7 Lu1 N2 73.7(3) . . ?
O5 Lu1 N2 141.4(4) . . ?
O1 Lu1 N4 113.0(3) . . ?
O2 Lu1 N4 74.8(3) . . ?
O6 Lu1 N4 80.6(3) . . ?
O7 Lu1 N4 117.1(4) . . ?
O5 Lu1 N4 152.2(3) . . ?
N2 Lu1 N4 66.3(3) . . ?
C56 Co1 C54 62.7(12) . . ?
C56 Co1 C57 63.7(11) . . ?
C54 Co1 C57 40.3(9) . . ?
C56 Co1 P1 151.6(6) . . ?
C54 Co1 P1 109.1(10) . . ?
C57 Co1 P1 92.1(8) . . ?
C56 Co1 C53 40.9(7) . . ?
C54 Co1 C53 64.9(8) . . ?
C57 Co1 C53 36.5(8) . . ?
P1 Co1 C53 110.7(5) . . ?
C56 Co1 P2 115.2(6) . . ?
C54 Co1 P2 102.1(7) . . ?
C57 Co1 P2 141.0(6) . . ?
P1 Co1 P2 93.0(2) . . ?
C53 Co1 P2 155.5(5) . . ?
C56 Co1 C55 36.8(11) . . ?
C54 Co1 C55 36.9(11) . . ?
C57 Co1 C55 64.1(11) . . ?
P1 Co1 C55 145.7(11) . . ?
C53 Co1 C55 65.2(9) . . ?
P2 Co1 C55 91.8(8) . . ?
C56 Co1 P3 94.2(8) . . ?
C54 Co1 P3 156.9(9) . . ?
C57 Co1 P3 130.6(7) . . ?
P1 Co1 P3 90.8(3) . . ?
C53 Co1 P3 97.6(6) . . ?
P2 Co1 P3 88.1(3) . . ?
C55 Co1 P3 123.3(11) . . ?
C11 N5 C12 121.7(9) . . ?
C11 O1 Lu1 138.5(7) . . ?
C38 O2 Lu1 133.0(6) . . ?
O2 C38 N3 118.1(9) . . ?
O2 C38 C30 122.9(9) . . ?
N3 C38 C30 118.9(9) . . ?
N5 C12 C14 120.4(9) . . ?
N5 C12 C50 116.9(9) . . ?
C14 C12 C50 122.7(9) . . ?
C12 C14 C15 119.2(10) . . ?
C12 C14 H49 120.4 . . ?
C15 C14 H49 120.4 . . ?
C38 N3 C50 119.1(8) . 5 ?
C35 C47 C31 119.0(11) . . ?
C35 C47 C44 120.2(16) . . ?
C31 C47 C44 120.4(15) . . ?
C19 N2 C7 120.4(9) . . ?
C19 N2 Lu1 131.1(7) . . ?
C7 N2 Lu1 108.0(6) . . ?
C15 C48 C19 120.7(9) . . ?
C15 C48 C11 118.0(9) . . ?
C19 C48 C11 121.2(8) . . ?
C32 N4 C1 114.1(9) . . ?
C32 N4 Lu1 127.9(6) . . ?
C1 N4 Lu1 117.9(7) . . ?
C30 C28 C39 118.0(9) . . ?
C30 C28 C29 122.2(10) . . ?
C39 C28 C29 119.8(10) . . ?
C34 C29 C33 119.6(10) . . ?
C34 C29 C28 120.0(11) . . ?
C33 C29 C28 120.4(10) . . ?
O1 C11 N5 116.3(9) . . ?
O1 C11 C48 123.8(9) . . ?
N5 C11 C48 119.8(9) . . ?
C28 C30 C38 120.6(9) . . ?
C28 C30 C32 118.8(9) . . ?
C38 C30 C32 120.5(9) . . ?
N4 C1 C7 106.1(10) . . ?
N4 C1 C5 112.7(9) . . ?
C7 C1 C5 111.5(11) . . ?
N4 C1 H38 108.8 . . ?
C7 C1 H38 108.8 . . ?
C5 C1 H38 108.8 . . ?
C33 C31 C47 120.5(13) . . ?
C33 C31 H25 119.7 . . ?
C47 C31 H25 119.7 . . ?
C50 C39 C28 119.6(10) 5 . ?
C50 C39 H26 120.2 5 . ?
C28 C39 H26 120.2 . . ?
C23 C18 C49 117.7(11) . . ?
C23 C18 C15 122.3(11) . . ?
C49 C18 C15 119.9(11) . . ?
N4 C32 C30 126.1(9) . . ?
N4 C32 H27 116.9 . . ?
C30 C32 H27 116.9 . . ?
C23 C41 H50 109.5 . . ?
C23 C41 H51 109.5 . . ?
H50 C41 H51 109.5 . . ?
C23 C41 H52 109.5 . . ?
H50 C41 H52 109.5 . . ?
H51 C41 H52 109.5 . . ?
N2 C19 C48 124.9(9) . . ?
N2 C19 H39 117.6 . . ?
C48 C19 H39 117.6 . . ?
C21 C20 C49 122.3(17) . . ?
C21 C20 H53 118.9 . . ?
C49 C20 H53 118.9 . . ?
C47 C44 H28 109.5 . . ?
C47 C44 H29 109.5 . . ?
H28 C44 H29 109.5 . . ?
C47 C44 H30 109.5 . . ?
H28 C44 H30 109.5 . . ?
H29 C44 H30 109.5 . . ?
C48 C15 C14 120.8(9) . . ?
C48 C15 C18 121.0(9) . . ?
C14 C15 C18 117.9(9) . . ?
C33 C45 H31 109.5 . . ?
C33 C45 H32 109.5 . . ?
H31 C45 H32 109.5 . . ?
C33 C45 H33 109.5 . . ?
H31 C45 H33 109.5 . . ?
H32 C45 H33 109.5 . . ?
C29 C33 C31 118.7(12) . . ?
C29 C33 C45 122.1(10) . . ?
C31 C33 C45 119.1(12) . . ?
C62 C2 C7 108.5(12) . . ?
C62 C2 H40 110.0 . . ?
C7 C2 H40 110.0 . . ?
C62 C2 H41 110.0 . . ?
C7 C2 H41 110.0 . . ?
H40 C2 H41 108.4 . . ?
C5 C10 C62 105.0(15) . . ?
C5 C10 H42 110.7 . . ?
C62 C10 H42 110.7 . . ?
C5 C10 H43 110.7 . . ?
C62 C10 H43 110.7 . . ?
H42 C10 H43 108.8 . . ?
C20 C21 C22 119.8(15) . . ?
C20 C21 C43 120.5(19) . . ?
C22 C21 C43 120(2) . . ?
C21 C22 C23 117.6(16) . . ?
C21 C22 H54 121.2 . . ?
C23 C22 H54 121.2 . . ?
C29 C34 C35 120.9(14) . . ?
C29 C34 C46 120.5(12) . . ?
C35 C34 C46 118.6(14) . . ?
C34 C46 H34 109.5 . . ?
C34 C46 H35 109.5 . . ?
H34 C46 H35 109.5 . . ?
C34 C46 H36 109.5 . . ?
H34 C46 H36 109.5 . . ?
H35 C46 H36 109.5 . . ?
C49 C42 H55 109.5 . . ?
C49 C42 H56 109.5 . . ?
H55 C42 H56 109.5 . . ?
C49 C42 H57 109.5 . . ?
H55 C42 H57 109.5 . . ?
H56 C42 H57 109.5 . . ?
C1 C5 C10 107.3(11) . . ?
C1 C5 H44 110.3 . . ?
C10 C5 H44 110.3 . . ?
C1 C5 H45 110.3 . . ?
C10 C5 H45 110.3 . . ?
H44 C5 H45 108.5 . . ?
C47 C35 C34 121.0(14) . . ?
C47 C35 H37 119.5 . . ?
C34 C35 H37 119.5 . . ?
C18 C23 C22 122.1(14) . . ?
C18 C23 C41 119.2(12) . . ?
C22 C23 C41 118.5(14) . . ?
N2 C7 C1 105.9(10) . . ?
N2 C7 C2 118.1(9) . . ?
C1 C7 C2 106.7(12) . . ?
N2 C7 H46 108.6 . . ?
C1 C7 H46 108.6 . . ?
C2 C7 H46 108.6 . . ?
C2 C62 C10 108.6(17) . . ?
C2 C62 H47 110.0 . . ?
C10 C62 H47 110.0 . . ?
C2 C62 H48 110.0 . . ?
C10 C62 H48 110.0 . . ?
H47 C62 H48 108.4 . . ?
C21 C43 H58 109.5 . . ?
C21 C43 H59 109.5 . . ?
H58 C43 H59 109.5 . . ?
C21 C43 H60 109.5 . . ?
H58 C43 H60 109.5 . . ?
H59 C43 H60 109.5 . . ?
O5 P1 O4 108.6(7) . . ?
O5 P1 O3 110.3(7) . . ?
O4 P1 O3 101.2(9) . . ?
O5 P1 Co1 118.4(4) . . ?
O4 P1 Co1 115.2(7) . . ?
O3 P1 Co1 101.5(6) . . ?
O7 P2 O9 107.6(7) . . ?
O7 P2 O10 109.0(9) . . ?
O9 P2 O10 91.7(12) . . ?
O7 P2 Co1 119.4(4) . . ?
O9 P2 Co1 120.9(8) . . ?
O10 P2 Co1 103.7(6) . . ?
O6 P3 O11 108.7(9) . . ?
O6 P3 O8 110.6(9) . . ?
O11 P3 O8 91.0(12) . . ?
O6 P3 Co1 116.7(5) . . ?
O11 P3 Co1 119.6(8) . . ?
O8 P3 Co1 106.9(9) . . ?
C20 C49 C18 120.4(14) . . ?
C20 C49 C42 120.1(13) . . ?
C18 C49 C42 119.5(11) . . ?
P3 O6 Lu1 131.2(5) . . ?
N3 C50 C39 123.7(9) 6 6 ?
N3 C50 C12 115.1(8) 6 . ?
C39 C50 C12 121.1(9) 6 . ?
P1 O5 Lu1 130.2(6) . . ?
P2 O7 Lu1 132.4(5) . . ?
C51 O3 P1 120.8(16) . . ?
C52 O4 P1 114.5(15) . . ?
C57 C53 C56 103(2) . . ?
C57 C53 Co1 70.0(10) . . ?
C56 C53 Co1 66.4(10) . . ?
C57 C53 H61 128.4 . . ?
C56 C53 H61 128.4 . . ?
Co1 C53 H61 126.6 . . ?
C53 C57 C54 110(3) . . ?
C53 C57 Co1 73.5(12) . . ?
C54 C57 Co1 68.9(11) . . ?
C53 C57 H62 125.2 . . ?
C54 C57 H62 125.2 . . ?
Co1 C57 H62 124.0 . . ?
C55 C54 C57 109(3) . . ?
C55 C54 Co1 75.1(17) . . ?
C57 C54 Co1 70.8(11) . . ?
C55 C54 H63 125.7 . . ?
C57 C54 H63 125.7 . . ?
Co1 C54 H63 120.2 . . ?
C56 C55 C54 107(2) . . ?
C56 C55 Co1 67.4(13) . . ?
C54 C55 Co1 68.0(12) . . ?
C56 C55 H64 126.7 . . ?
C54 C55 H64 126.7 . . ?
Co1 C55 H64 129.5 . . ?
C55 C56 C53 111(3) . . ?
C55 C56 Co1 75.8(15) . . ?
C53 C56 Co1 72.7(11) . . ?
C55 C56 H65 124.4 . . ?
C53 C56 H65 124.4 . . ?
Co1 C56 H65 118.8 . . ?
O3 C51 H7 109.5 . . ?
O3 C51 H8 109.5 . . ?
H7 C51 H8 109.5 . . ?
O3 C51 H9 109.5 . . ?
H7 C51 H9 109.5 . . ?
H8 C51 H9 109.5 . . ?
O4 C52 H10 109.5 . . ?
O4 C52 H11 109.5 . . ?
H10 C52 H11 109.5 . . ?
O4 C52 H12 109.5 . . ?
H10 C52 H12 109.5 . . ?
H11 C52 H12 109.5 . . ?
C63 O9 P2 121.6(19) . . ?
C60 O10 P2 122.5(14) . . ?
C58 O8 P3 125(2) . . ?
O8 C58 H13 109.5 . . ?
O8 C58 H14 109.5 . . ?
H13 C58 H14 109.5 . . ?
O8 C58 H15 109.5 . . ?
H13 C58 H15 109.5 . . ?
H14 C58 H15 109.5 . . ?
C64 O11 P3 108(2) . . ?
O10 C60 H16 109.5 . . ?
O10 C60 H17 109.5 . . ?
H16 C60 H17 109.5 . . ?
O10 C60 H18 109.5 . . ?
H16 C60 H18 109.5 . . ?
H17 C60 H18 109.5 . . ?
O9 C63 H19 109.5 . . ?
O9 C63 H20 109.5 . . ?
H19 C63 H20 109.5 . . ?
O9 C63 H21 109.5 . . ?
H19 C63 H21 109.5 . . ?
H20 C63 H21 109.5 . . ?
O11 C64 H22 109.5 . . ?
O11 C64 H23 109.5 . . ?
H22 C64 H23 109.5 . . ?
O11 C64 H24 109.5 . . ?
H22 C64 H24 109.5 . . ?
H23 C64 H24 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O2 C38 N3 143.6(8) . . . . ?
Lu1 O2 C38 C30 -38.8(15) . . . . ?
C11 N5 C12 C14 -1.3(17) . . . . ?
C11 N5 C12 C50 177.9(10) . . . . ?
N5 C12 C14 C15 3.1(17) . . . . ?
C50 C12 C14 C15 -176.1(10) . . . . ?
O2 C38 N3 C50 178.8(10) . . . 5 ?
C30 C38 N3 C50 1.2(15) . . . 5 ?
C30 C28 C29 C34 -103.0(14) . . . . ?
C39 C28 C29 C34 80.4(15) . . . . ?
C30 C28 C29 C33 75.6(15) . . . . ?
C39 C28 C29 C33 -101.0(13) . . . . ?
Lu1 O1 C11 N5 -157.2(9) . . . . ?
Lu1 O1 C11 C48 19(2) . . . . ?
C12 N5 C11 O1 175.8(11) . . . . ?
C12 N5 C11 C48 -0.3(17) . . . . ?
C15 C48 C11 O1 -175.8(12) . . . . ?
C19 C48 C11 O1 8.9(18) . . . . ?
C15 C48 C11 N5 -0.1(17) . . . . ?
C19 C48 C11 N5 -175.4(11) . . . . ?
C39 C28 C30 C38 1.6(16) . . . . ?
C29 C28 C30 C38 -175.0(10) . . . . ?
C39 C28 C30 C32 -175.5(10) . . . . ?
C29 C28 C30 C32 7.8(17) . . . . ?
O2 C38 C30 C28 179.0(10) . . . . ?
N3 C38 C30 C28 -3.5(15) . . . . ?
O2 C38 C30 C32 -3.9(16) . . . . ?
N3 C38 C30 C32 173.6(10) . . . . ?
C32 N4 C1 C7 -174.6(10) . . . . ?
Lu1 N4 C1 C7 9.4(12) . . . . ?
C32 N4 C1 C5 -52.3(17) . . . . ?
Lu1 N4 C1 C5 131.7(11) . . . . ?
C35 C47 C31 C33 -4.8(19) . . . . ?
C44 C47 C31 C33 -177.8(11) . . . . ?
C30 C28 C39 C50 2.3(17) . . . 5 ?
C29 C28 C39 C50 179.0(11) . . . 5 ?
C1 N4 C32 C30 -178.0(10) . . . . ?
Lu1 N4 C32 C30 -2.5(16) . . . . ?
C28 C30 C32 N4 -160.4(11) . . . . ?
C38 C30 C32 N4 22.5(17) . . . . ?
C7 N2 C19 C48 -177.5(12) . . . . ?
Lu1 N2 C19 C48 -6.3(18) . . . . ?
C15 C48 C19 N2 171.9(12) . . . . ?
C11 C48 C19 N2 -12.9(19) . . . . ?
C19 C48 C15 C14 177.3(11) . . . . ?
C11 C48 C15 C14 2.0(17) . . . . ?
C19 C48 C15 C18 -8.1(17) . . . . ?
C11 C48 C15 C18 176.6(10) . . . . ?
C12 C14 C15 C48 -3.5(17) . . . . ?
C12 C14 C15 C18 -178.3(10) . . . . ?
C23 C18 C15 C48 -78.7(15) . . . . ?
C49 C18 C15 C48 104.5(13) . . . . ?
C23 C18 C15 C14 96.1(14) . . . . ?
C49 C18 C15 C14 -80.7(13) . . . . ?
C34 C29 C33 C31 -2.8(16) . . . . ?
C28 C29 C33 C31 178.6(10) . . . . ?
C34 C29 C33 C45 176.9(12) . . . . ?
C28 C29 C33 C45 -1.7(16) . . . . ?
C47 C31 C33 C29 3.4(16) . . . . ?
C47 C31 C33 C45 -176.4(11) . . . . ?
C49 C20 C21 C22 2(2) . . . . ?
C49 C20 C21 C43 179.6(13) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C43 C21 C22 C23 -177.7(14) . . . . ?
C33 C29 C34 C35 4(2) . . . . ?
C28 C29 C34 C35 -177.8(13) . . . . ?
C33 C29 C34 C46 -174.7(15) . . . . ?
C28 C29 C34 C46 4(2) . . . . ?
N4 C1 C5 C10 177.4(15) . . . . ?
C7 C1 C5 C10 -63.4(19) . . . . ?
C62 C10 C5 C1 62(2) . . . . ?
C31 C47 C35 C34 6(2) . . . . ?
C44 C47 C35 C34 178.6(14) . . . . ?
C29 C34 C35 C47 -5(2) . . . . ?
C46 C34 C35 C47 173.3(17) . . . . ?
C49 C18 C23 C22 0.3(19) . . . . ?
C15 C18 C23 C22 -176.7(12) . . . . ?
C49 C18 C23 C41 -176.4(13) . . . . ?
C15 C18 C23 C41 7(2) . . . . ?
C21 C22 C23 C18 -1(2) . . . . ?
C21 C22 C23 C41 175.7(15) . . . . ?
C19 N2 C7 C1 -119.8(12) . . . . ?
Lu1 N2 C7 C1 67.2(11) . . . . ?
C19 N2 C7 C2 0(2) . . . . ?
Lu1 N2 C7 C2 -173.4(13) . . . . ?
N4 C1 C7 N2 -48.2(13) . . . . ?
C5 C1 C7 N2 -171.2(11) . . . . ?
N4 C1 C7 C2 -174.7(11) . . . . ?
C5 C1 C7 C2 62.2(15) . . . . ?
C62 C2 C7 N2 178.2(16) . . . . ?
C62 C2 C7 C1 -63(2) . . . . ?
C7 C2 C62 C10 66(2) . . . . ?
C5 C10 C62 C2 -65(2) . . . . ?
C21 C20 C49 C18 -3(2) . . . . ?
C21 C20 C49 C42 177.0(14) . . . . ?
C23 C18 C49 C20 1.6(17) . . . . ?
C15 C18 C49 C20 178.6(11) . . . . ?
C23 C18 C49 C42 -178.2(13) . . . . ?
C15 C18 C49 C42 -1.1(16) . . . . ?
O11 P3 O6 Lu1 179.8(11) . . . . ?
O8 P3 O6 Lu1 -81.7(13) . . . . ?
Co1 P3 O6 Lu1 40.8(12) . . . . ?
N5 C12 C50 N3 9.9(15) . . . 6 ?
C14 C12 C50 N3 -170.9(10) . . . 6 ?
N5 C12 C50 C39 -173.9(11) . . . 6 ?
C14 C12 C50 C39 5.3(17) . . . 6 ?
O4 P1 O5 Lu1 175.9(10) . . . . ?
O3 P1 O5 Lu1 -74.1(10) . . . . ?
Co1 P1 O5 Lu1 42.1(10) . . . . ?
O9 P2 O7 Lu1 174.6(12) . . . . ?
O10 P2 O7 Lu1 -87.2(12) . . . . ?
Co1 P2 O7 Lu1 31.7(13) . . . . ?
O5 P1 O3 C51 -43.4(17) . . . . ?
O4 P1 O3 C51 71.4(16) . . . . ?
Co1 P1 O3 C51 -169.7(14) . . . . ?
O5 P1 O4 C52 -56(2) . . . . ?
O3 P1 O4 C52 -172(2) . . . . ?
Co1 P1 O4 C52 80(2) . . . . ?
C56 C53 C57 C54 -1.1(19) . . . . ?
Co1 C53 C57 C54 -59.6(12) . . . . ?
C56 C53 C57 Co1 58.5(11) . . . . ?
C53 C57 C54 C55 -4(3) . . . . ?
Co1 C57 C54 C55 -66.1(18) . . . . ?
C53 C57 C54 Co1 62.5(14) . . . . ?
C57 C54 C55 C56 7(3) . . . . ?
Co1 C54 C55 C56 -56.3(18) . . . . ?
C57 C54 C55 Co1 63.3(14) . . . . ?
C54 C55 C56 C53 -8(3) . . . . ?
Co1 C55 C56 C53 -64.6(13) . . . . ?
C54 C55 C56 Co1 56.7(19) . . . . ?
C57 C53 C56 C55 6(2) . . . . ?
Co1 C53 C56 C55 66.6(17) . . . . ?
C57 C53 C56 Co1 -61.0(12) . . . . ?
O7 P2 O9 C63 -38(3) . . . . ?
O10 P2 O9 C63 -149(3) . . . . ?
Co1 P2 O9 C63 104(2) . . . . ?
O7 P2 O10 C60 -30(3) . . . . ?
O9 P2 O10 C60 79(2) . . . . ?
Co1 P2 O10 C60 -159(2) . . . . ?
O6 P3 O8 C58 -55(3) . . . . ?
O11 P3 O8 C58 55(3) . . . . ?
Co1 P3 O8 C58 177(2) . . . . ?
O6 P3 O11 C64 -58(2) . . . . ?
O8 P3 O11 C64 -170(2) . . . . ?
Co1 P3 O11 C64 79(2) . . . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.091


