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

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

data_3a_LuZn
_audit_block_doi                 10.5517/ccdc.csd.cc2fr07g
_database_code_depnum_ccdc_archive 'CCDC 2256435'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01139A 2023
loop_
_audit_author_name
_audit_author_address
'Zhi Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_3a_LuZn             
;
PROBLEM: Short Inter XH3 .. XHn     H35      ..H76A     .       1.91 Ang.
RESPONSE: H76# belongs to one of CH3 H-atoms, which is very difficulty to calculate its optimal position.
;
_vrf_PLAT420_3a_LuZn             
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check
RESPONSE: The acceptor of hydrogen bond is diordered solvent, which was squeezed  by platon.
;
_vrf_PLAT910_3a_LuZn             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: The missing reflections are likely overexposed and were omitted during the refinement and integration.
;
_vrf_PLAT413_3a_LuZn_2           
;
PROBLEM: Short Inter XH3 .. XHn     H1D      ..H76B     .       2.14 Ang.
RESPONSE: H76# belongs to one of CH3 H-atoms, which is very difficulty                 to calculate its optimal position.
;
# Added during the CSD deposition process: Friday 14 April 2023 12:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H86 F9 Lu2 N14 O18 S3 Zn2'
_chemical_formula_weight         2231.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   36.125(3)
_cell_length_b                   25.6979(18)
_cell_length_c                   26.505(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.641(2)
_cell_angle_gamma                90
_cell_volume                     20719(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.89

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             8920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144292
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18264
_reflns_number_gt                13762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+246.7585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18264
_refine_ls_number_parameters     1180
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      17.456
_refine_ls_shift/su_max          0.003
_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
ZN1 Zn 0.77455(3) 0.44189(3) 0.86724(3) 0.02925(17) Uani 1 1 d . . . . .
ZN2 Zn 0.69039(3) 0.42307(3) 0.64129(3) 0.03174(18) Uani 1 1 d . . . . .
LU1 Lu 0.82438(2) 0.46564(2) 1.00793(2) 0.03181(9) Uani 1 1 d . . . . .
LU2 Lu 0.65169(2) 0.40503(2) 0.49996(2) 0.03522(9) Uani 1 1 d . . . . .
S1 S 0.63696(7) 0.26703(7) 0.50144(9) 0.0423(4) Uani 1 1 d D . . . .
S2 S 0.80693(11) 0.66658(10) 0.70323(12) 0.0780(8) Uani 1 1 d D U . . .
S3 S 0.42600(8) 0.38849(12) 0.31060(10) 0.0747(8) Uani 1 1 d D U . . .
F1 F 0.5875(2) 0.1848(2) 0.4720(4) 0.113(2) Uani 1 1 d D U . . .
F3 F 0.5619(3) 0.2439(3) 0.4043(4) 0.131(3) Uani 1 1 d D U . . .
F4 F 0.7525(4) 0.6541(5) 0.7341(5) 0.183(4) Uani 1 1 d . U . . .
F5 F 0.7365(3) 0.6163(3) 0.6539(4) 0.129(3) Uani 1 1 d . U . . .
F6 F 0.7316(3) 0.7010(3) 0.6600(5) 0.154(3) Uani 1 1 d . U . . .
F9 F 0.4803(3) 0.3162(3) 0.3703(4) 0.152(3) Uani 1 1 d D U . . .
O1 O 0.89359(17) 0.4930(2) 1.0319(2) 0.0462(12) Uani 1 1 d . . . . .
H1A H 0.915362 0.474701 1.057358 0.055 Uiso 1 1 d R U . . .
H1B H 0.902330 0.510330 1.012918 0.055 Uiso 1 1 d R U . . .
O2 O 0.76364(16) 0.41818(16) 0.93602(19) 0.0318(10) Uani 1 1 d . . . . .
O3 O 0.83558(15) 0.42626(18) 0.9428(2) 0.0353(11) Uani 1 1 d . . . . .
O4 O 0.78562(15) 0.50992(16) 0.92197(19) 0.0322(10) Uani 1 1 d . . . . .
O5 O 0.63711(16) 0.38784(18) 0.5705(2) 0.0373(11) Uani 1 1 d . . . . .
O6 O 0.71535(16) 0.39146(18) 0.5856(2) 0.0364(11) Uani 1 1 d . . . . .
O7 O 0.66741(16) 0.47427(18) 0.56378(19) 0.0363(11) Uani 1 1 d . . . . .
O8 O 0.62472(17) 0.32052(18) 0.4814(2) 0.0419(12) Uani 1 1 d D . . . .
O9 O 0.6585(2) 0.2415(2) 0.4757(3) 0.0616(16) Uani 1 1 d D . . . .
O10 O 0.6553(2) 0.2590(2) 0.5634(3) 0.0695(18) Uani 1 1 d D . . . .
O11 O 0.8320(3) 0.6209(3) 0.7418(4) 0.117(3) Uani 1 1 d . U . . .
O12 O 0.8230(3) 0.7147(3) 0.7367(4) 0.116(3) Uani 1 1 d . U . . .
O13 O 0.8013(3) 0.6674(3) 0.6466(3) 0.083(2) Uani 1 1 d . U . . .
O14 O 0.38070(19) 0.3982(3) 0.2712(3) 0.0704(18) Uani 1 1 d D U . . .
O17 O 0.9685(4) 0.4390(5) 1.0897(6) 0.180(6) Uani 1 1 d . . . . .
H17B H 0.978355 0.437065 1.066990 0.216 Uiso 1 1 d R U . . .
H17A H 0.988105 0.435025 1.126692 0.216 Uiso 1 1 d R U . . .
N1 N 0.8639(2) 0.4749(2) 1.1224(3) 0.0404(14) Uani 1 1 d . . . . .
N2 N 0.77589(19) 0.4507(2) 1.0414(2) 0.0344(13) Uani 1 1 d . . . . .
N3 N 0.8655(2) 0.3872(2) 1.0568(3) 0.0382(14) Uani 1 1 d . . . . .
N4 N 0.8316(2) 0.5581(2) 1.0364(2) 0.0385(14) Uani 1 1 d . . . . .
N5 N 0.75710(19) 0.3652(2) 0.8339(2) 0.0332(13) Uani 1 1 d . . . . .
N6 N 0.81550(19) 0.4632(2) 0.8323(2) 0.0319(12) Uani 1 1 d . . . . .
N7 N 0.71431(18) 0.4763(2) 0.8076(2) 0.0286(12) Uani 1 1 d . . . . .
N8 N 0.69229(19) 0.3504(2) 0.6880(2) 0.0330(13) Uani 1 1 d . . . . .
N9 N 0.75481(18) 0.4499(2) 0.6937(2) 0.0299(12) Uani 1 1 d . . . . .
N10 N 0.65571(18) 0.4760(2) 0.6652(2) 0.0322(12) Uani 1 1 d . . . . .
N11 N 0.6143(2) 0.3983(2) 0.3861(3) 0.0452(15) Uani 1 1 d . . . . .
N12 N 0.5746(2) 0.4188(2) 0.4528(3) 0.0448(15) Uani 1 1 d . . . . .
N13 N 0.6972(2) 0.3554(2) 0.4727(3) 0.0410(14) Uani 1 1 d . . . . .
N14 N 0.6635(2) 0.4821(2) 0.4579(3) 0.0430(15) Uani 1 1 d . . . . .
C1 C 0.8318(3) 0.4751(3) 1.1421(3) 0.049(2) Uani 1 1 d . . . . .
H1C H 0.833296 0.441145 1.160647 0.058 Uiso 1 1 calc R U . . .
H1D H 0.840744 0.502329 1.173060 0.058 Uiso 1 1 calc R U . . .
C2 C 0.7851(3) 0.4851(3) 1.0916(3) 0.0450(19) Uani 1 1 d . . . . .
H2A H 0.764645 0.477305 1.104642 0.054 Uiso 1 1 calc R U . . .
H2B H 0.781322 0.521968 1.079024 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7514(2) 0.4106(3) 1.0330(3) 0.0350(15) Uani 1 1 d . . . . .
H3 H 0.741260 0.406917 1.059224 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7381(2) 0.3710(3) 0.9878(3) 0.0351(15) Uani 1 1 d . . . . .
C5 C 0.7168(2) 0.3271(3) 0.9913(3) 0.0386(17) Uani 1 1 d . . . . .
H5 H 0.711935 0.324792 1.023101 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7024(2) 0.2866(3) 0.9499(3) 0.0384(16) Uani 1 1 d . . . . .
C7 C 0.7104(3) 0.2909(3) 0.9043(3) 0.0419(17) Uani 1 1 d . . . . .
H7 H 0.701281 0.263406 0.876018 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7316(2) 0.3343(2) 0.8983(3) 0.0310(14) Uani 1 1 d . . . . .
C9 C 0.7454(2) 0.3759(2) 0.9403(3) 0.0295(14) Uani 1 1 d . . . . .
C10 C 0.6786(3) 0.2397(3) 0.9544(4) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.680703 0.210466 0.932348 0.078 Uiso 1 1 calc R U . . .
H10B H 0.647650 0.248428 0.937237 0.078 Uiso 1 1 calc R U . . .
H10C H 0.692262 0.230039 0.996609 0.078 Uiso 1 1 calc R U . . .
C76 C 0.9063(3) 0.5537(4) 1.2795(3) 0.068(3) Uani 1 1 d . . . . .
H76A H 0.898255 0.577518 1.301056 0.103 Uiso 1 1 calc DR U . . .
H76B H 0.885962 0.524089 1.264393 0.103 Uiso 1 1 calc R U . . .
H76C H 0.904449 0.572080 1.245883 0.103 Uiso 1 1 calc DR U . . .
C11 C 0.7408(2) 0.3303(2) 0.8509(3) 0.0325(15) Uani 1 1 d . . . . .
H11 H 0.733778 0.298020 0.830290 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7668(2) 0.3507(3) 0.7877(3) 0.0365(16) Uani 1 1 d . . . . .
H12A H 0.794043 0.329744 0.807867 0.044 Uiso 1 1 calc R U . . .
H12B H 0.773306 0.383249 0.773990 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7325(2) 0.3209(3) 0.7322(3) 0.0380(16) Uani 1 1 d . . . . .
H13A H 0.746674 0.307845 0.711429 0.046 Uiso 1 1 calc R U . . .
H13B H 0.723293 0.290145 0.745314 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6557(2) 0.3272(3) 0.6717(3) 0.0378(16) Uani 1 1 d . . . . .
H14 H 0.657886 0.297277 0.694208 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6119(2) 0.3414(3) 0.6237(3) 0.0408(17) Uani 1 1 d . . . . .
C16 C 0.5761(3) 0.3218(3) 0.6247(4) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.581766 0.302668 0.658794 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5332(3) 0.3292(4) 0.5784(4) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.5255(3) 0.3554(3) 0.5273(4) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.496183 0.359699 0.494218 0.067 Uiso 1 1 calc R U . . .
O18 O 0.9478(2) 0.5364(3) 1.3173(2) 0.071(2) Uani 1 1 d . . . . .
H18B H 0.953977 0.506020 1.300523 0.085 Uiso 1 1 d R U . . .
C19 C 0.5604(3) 0.3753(3) 0.5242(3) 0.0434(18) Uani 1 1 d . . . . .
C20 C 0.6037(2) 0.3698(3) 0.5718(3) 0.0375(16) Uani 1 1 d . . . . .
C21 C 0.4947(3) 0.3078(5) 0.5807(5) 0.092(4) Uani 1 1 d . . . . .
H21A H 0.490274 0.270979 0.569163 0.138 Uiso 1 1 calc R U . . .
H21B H 0.468010 0.327402 0.553022 0.138 Uiso 1 1 calc R U . . .
H21C H 0.501145 0.311167 0.621558 0.138 Uiso 1 1 calc R U . . .
C22 C 0.5487(3) 0.4016(3) 0.4682(3) 0.0462(19) Uani 1 1 d . . . . .
H22 H 0.518187 0.406408 0.439878 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5537(3) 0.4372(3) 0.3904(3) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.564267 0.472567 0.389642 0.062 Uiso 1 1 calc R U . . .
H23B H 0.521342 0.438505 0.370712 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5661(3) 0.3989(3) 0.3579(3) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.555802 0.363564 0.359471 0.064 Uiso 1 1 calc R U . . .
H24B H 0.551532 0.409083 0.315256 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8954(3) 0.4313(3) 1.1516(3) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.903869 0.428057 1.193777 0.060 Uiso 1 1 calc R U . . .
H25B H 0.922353 0.438460 1.151619 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8748(3) 0.3808(3) 1.1185(3) 0.0418(17) Uani 1 1 d . . . . .
H26A H 0.895120 0.351329 1.139105 0.050 Uiso 1 1 calc R U . . .
H26B H 0.847165 0.373929 1.116924 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8875(2) 0.3572(3) 1.0434(3) 0.0387(16) Uani 1 1 d . . . . .
H27 H 0.904181 0.330354 1.071108 0.046 Uiso 1 1 calc R U . . .
C28 C 0.8894(2) 0.3603(3) 0.9899(3) 0.0397(17) Uani 1 1 d . . . . .
C29 C 0.9204(3) 0.3279(3) 0.9883(4) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.936405 0.303382 1.019598 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9284(3) 0.3307(3) 0.9427(4) 0.057(2) Uani 1 1 d . . . . .
C31 C 0.9050(3) 0.3671(3) 0.8983(3) 0.0473(19) Uani 1 1 d . . . . .
H31 H 0.910794 0.370375 0.867488 0.057 Uiso 1 1 calc R U . . .
C32 C 0.8731(2) 0.3996(3) 0.8965(3) 0.0386(16) Uani 1 1 d . . . . .
C33 C 0.8643(2) 0.3960(3) 0.9425(3) 0.0346(15) Uani 1 1 d . . . . .
C34 C 0.9630(4) 0.2963(5) 0.9441(5) 0.088(4) Uani 1 1 d . . . . .
H34A H 0.952857 0.284913 0.903279 0.133 Uiso 1 1 calc R U . . .
H34B H 0.968178 0.265737 0.969231 0.133 Uiso 1 1 calc R U . . .
H34C H 0.990478 0.315885 0.960594 0.133 Uiso 1 1 calc R U . . .
C35 C 0.8515(2) 0.4399(3) 0.8519(3) 0.0375(16) Uani 1 1 d . . . . .
H35 H 0.867152 0.450802 0.834261 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8044(2) 0.5056(2) 0.7882(3) 0.0338(15) Uani 1 1 d . . . . .
H36A H 0.828173 0.508387 0.780227 0.041 Uiso 1 1 calc R U . . .
H36B H 0.803174 0.538989 0.805867 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7616(2) 0.4972(3) 0.7302(3) 0.0331(15) Uani 1 1 d . . . . .
H37A H 0.738224 0.497632 0.738918 0.040 Uiso 1 1 calc R U . . .
H37B H 0.756606 0.527806 0.704473 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7889(2) 0.4274(2) 0.7002(3) 0.0330(15) Uani 1 1 d . . . . .
H38 H 0.816620 0.440947 0.730758 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7900(2) 0.3837(3) 0.6662(3) 0.0343(15) Uani 1 1 d . . . . .
C40 C 0.8300(2) 0.3579(3) 0.6896(3) 0.0401(17) Uani 1 1 d . . . . .
H40 H 0.853339 0.365984 0.729262 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8372(3) 0.3208(3) 0.6575(4) 0.0454(18) Uani 1 1 d . . . . .
C42 C 0.8031(3) 0.3126(3) 0.5988(3) 0.0423(17) Uani 1 1 d . . . . .
H42 H 0.807390 0.288530 0.575237 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7633(2) 0.3376(3) 0.5729(3) 0.0355(16) Uani 1 1 d . . . . .
C44 C 0.7541(2) 0.3715(3) 0.6073(3) 0.0332(15) Uani 1 1 d . . . . .
C45 C 0.8813(3) 0.2941(4) 0.6851(4) 0.071(3) Uani 1 1 d . . . . .
H45A H 0.889648 0.292233 0.655509 0.106 Uiso 1 1 calc R U . . .
H45B H 0.879415 0.258846 0.697583 0.106 Uiso 1 1 calc R U . . .
H45C H 0.903556 0.313966 0.720018 0.106 Uiso 1 1 calc R U . . .
C46 C 0.7333(3) 0.3312(3) 0.5082(3) 0.0415(18) Uani 1 1 d . . . . .
H46 H 0.741560 0.305827 0.490066 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6772(3) 0.3432(3) 0.4082(3) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.685459 0.307401 0.404141 0.060 Uiso 1 1 calc R U . . .
H47B H 0.688880 0.367480 0.390992 0.060 Uiso 1 1 calc R U . . .
C48 C 0.6274(3) 0.3477(3) 0.3736(3) 0.0463(19) Uani 1 1 d . . . . .
H48A H 0.615236 0.344693 0.330109 0.056 Uiso 1 1 calc R U . . .
H48B H 0.615269 0.319006 0.385242 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8895(3) 0.5240(3) 1.1369(3) 0.049(2) Uani 1 1 d . . . . .
H49A H 0.911880 0.520490 1.126431 0.059 Uiso 1 1 calc R U . . .
H49B H 0.904956 0.531007 1.180437 0.059 Uiso 1 1 calc DR U . . .
C50 C 0.8590(3) 0.5691(3) 1.1022(3) 0.0432(18) Uani 1 1 d . . . . .
H50A H 0.839434 0.575726 1.116998 0.052 Uiso 1 1 calc R U . . .
H50B H 0.876667 0.600906 1.109316 0.052 Uiso 1 1 calc R U . . .
C51 C 0.8217(2) 0.5991(2) 1.0032(3) 0.0328(15) Uani 1 1 d . . . . .
H51 H 0.835506 0.630732 1.022956 0.039 Uiso 1 1 calc R U . . .
C52 C 0.7916(2) 0.6014(2) 0.9388(3) 0.0334(15) Uani 1 1 d . . . . .
C53 C 0.7802(3) 0.6515(3) 0.9134(3) 0.0396(17) Uani 1 1 d . . . . .
H53 H 0.795673 0.680476 0.938049 0.047 Uiso 1 1 calc R U . . .
C54 C 0.7474(3) 0.6604(3) 0.8541(3) 0.0420(17) Uani 1 1 d . . . . .
C55 C 0.7248(2) 0.6171(3) 0.8197(3) 0.0370(16) Uani 1 1 d . . . . .
H55 H 0.700853 0.622156 0.779650 0.044 Uiso 1 1 calc R U . . .
C56 C 0.7361(2) 0.5664(2) 0.8420(3) 0.0298(14) Uani 1 1 d . . . . .
C57 C 0.7719(2) 0.5571(2) 0.9017(3) 0.0310(14) Uani 1 1 d . . . . .
C58 C 0.7366(3) 0.7149(3) 0.8296(4) 0.056(2) Uani 1 1 d . . . . .
H58A H 0.712405 0.713959 0.787446 0.084 Uiso 1 1 calc R U . . .
H58B H 0.762549 0.730633 0.832812 0.084 Uiso 1 1 calc R U . . .
H58C H 0.727936 0.735673 0.852573 0.084 Uiso 1 1 calc R U . . .
C59 C 0.7068(2) 0.5257(2) 0.8030(3) 0.0309(14) Uani 1 1 d . . . . .
H59 H 0.678836 0.536641 0.770449 0.037 Uiso 1 1 calc R U . . .
C60 C 0.6790(2) 0.4405(3) 0.7663(3) 0.0322(15) Uani 1 1 d . . . . .
H60A H 0.665918 0.426097 0.787946 0.039 Uiso 1 1 calc R U . . .
H60B H 0.692963 0.411070 0.758595 0.039 Uiso 1 1 calc R U . . .
C61 C 0.6413(2) 0.4596(3) 0.7059(3) 0.0337(15) Uani 1 1 d . . . . .
H61A H 0.619300 0.431473 0.686427 0.040 Uiso 1 1 calc R U . . .
H61B H 0.626946 0.489405 0.712292 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6434(2) 0.5220(3) 0.6427(3) 0.0355(16) Uani 1 1 d . . . . .
H62 H 0.629762 0.541885 0.658526 0.043 Uiso 1 1 calc R U . . .
C63 C 0.6472(2) 0.5484(3) 0.5970(3) 0.0366(16) Uani 1 1 d . . . . .
C64 C 0.6360(3) 0.6010(3) 0.5888(4) 0.0465(19) Uani 1 1 d . . . . .
H64 H 0.629291 0.616971 0.615274 0.056 Uiso 1 1 calc R U . . .
C65 C 0.6339(3) 0.6316(3) 0.5438(4) 0.052(2) Uani 1 1 d . . . . .
C66 C 0.6409(3) 0.6058(3) 0.5041(3) 0.0463(19) Uani 1 1 d . . . . .
H66 H 0.638509 0.625039 0.471827 0.056 Uiso 1 1 calc R U . . .
C67 C 0.6513(2) 0.5522(3) 0.5087(3) 0.0380(16) Uani 1 1 d . . . . .
C68 C 0.6560(2) 0.5230(3) 0.5573(3) 0.0344(15) Uani 1 1 d . . . . .
C69 C 0.6255(4) 0.6895(3) 0.5396(5) 0.077(3) Uani 1 1 d . . . . .
H69A H 0.618716 0.702291 0.500698 0.115 Uiso 1 1 calc R U . . .
H69B H 0.651632 0.707308 0.571745 0.115 Uiso 1 1 calc R U . . .
H69C H 0.600498 0.696439 0.543663 0.115 Uiso 1 1 calc R U . . .
C70 C 0.6575(2) 0.5302(3) 0.4641(3) 0.0408(17) Uani 1 1 d . . . . .
H70 H 0.657151 0.553729 0.436220 0.049 Uiso 1 1 calc R U . . .
C71 C 0.6687(3) 0.4696(3) 0.4077(3) 0.049(2) Uani 1 1 d . . . . .
H71A H 0.694496 0.446730 0.421461 0.058 Uiso 1 1 calc R U . . .
H71B H 0.672922 0.501825 0.390877 0.058 Uiso 1 1 calc R U . . .
C72 C 0.6267(3) 0.4421(3) 0.3609(3) 0.057(2) Uani 1 1 d . . . . .
H72A H 0.602393 0.467638 0.342229 0.068 Uiso 1 1 calc R U . . .
H72B H 0.630544 0.428302 0.329123 0.068 Uiso 1 1 calc R U . . .
C73 C 0.5858(3) 0.2368(4) 0.4669(6) 0.087(3) Uani 1 1 d D U . . .
C74 C 0.7575(4) 0.6599(4) 0.6831(6) 0.098(3) Uani 1 1 d D U . . .
F2 F 0.5752(14) 0.2454(14) 0.5092(18) 0.101(7) Uani 0.26(3) 1 d D U P A 1
F7 F 0.4123(4) 0.3145(5) 0.3613(5) 0.122(4) Uani 0.649(10) 1 d D U P B 1
F8 F 0.4167(6) 0.2940(5) 0.2892(6) 0.147(5) Uani 0.649(10) 1 d D U P B 1
O15 O 0.4522(6) 0.3871(6) 0.2827(8) 0.107(5) Uani 0.649(10) 1 d D U P B 1
O16 O 0.4447(4) 0.4209(5) 0.3638(5) 0.076(3) Uani 0.649(10) 1 d D U P B 1
C75 C 0.4357(4) 0.3275(5) 0.3377(6) 0.111(4) Uani 0.649(10) 1 d D U P B 1
F2' F 0.5563(4) 0.2557(4) 0.4770(9) 0.091(4) Uani 0.74(3) 1 d D U P A 2
F7' F 0.4222(7) 0.2758(8) 0.3208(10) 0.131(7) Uani 0.351(10) 1 d D U P B 2
F8' F 0.4484(8) 0.3121(11) 0.2750(7) 0.159(7) Uani 0.351(10) 1 d D U P B 2
O15' O 0.4522(9) 0.4085(9) 0.2884(13) 0.072(6) Uani 0.351(10) 1 d D U P B 2
O16' O 0.4389(8) 0.3914(10) 0.3753(7) 0.083(5) Uani 0.351(10) 1 d D U P B 2
C75' C 0.4397(6) 0.3228(6) 0.3171(7) 0.127(5) Uani 0.351(10) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ZN1 O3 2.067(5) . ?
ZN1 N7 2.075(5) . ?
ZN1 N5 2.113(5) . ?
ZN1 O2 2.151(4) . ?
ZN1 O4 2.167(4) . ?
ZN1 N6 2.196(6) . ?
ZN1 LU1 3.2057(9) . ?
ZN2 O5 2.037(5) . ?
ZN2 N9 2.081(6) . ?
ZN2 N10 2.163(5) . ?
ZN2 O7 2.191(4) . ?
ZN2 N8 2.221(5) . ?
ZN2 O6 2.255(4) . ?
ZN2 LU2 3.2483(9) . ?
LU1 O3 2.217(4) . ?
LU1 O4 2.237(4) . ?
LU1 O2 2.329(5) . ?
LU1 O1 2.331(5) . ?
LU1 N2 2.384(6) . ?
LU1 N3 2.423(6) . ?
LU1 N4 2.463(5) . ?
LU1 N1 2.574(6) . ?
LU2 O6 2.221(5) . ?
LU2 O5 2.243(4) . ?
LU2 O7 2.305(4) . ?
LU2 O8 2.322(5) . ?
LU2 N12 2.384(7) . ?
LU2 N14 2.421(6) . ?
LU2 N13 2.476(6) . ?
LU2 N11 2.563(6) . ?
S1 O10 1.417(6) . ?
S1 O9 1.440(5) . ?
S1 O8 1.454(5) . ?
S1 C73 1.741(10) . ?
S2 O13 1.400(7) . ?
S2 O12 1.448(8) . ?
S2 O11 1.498(8) . ?
S2 C74 1.571(13) . ?
S3 O14 1.410(6) . ?
S3 O15' 1.452(12) . ?
S3 O16 1.454(9) . ?
S3 O15 1.482(11) . ?
S3 O16' 1.518(13) . ?
S3 C75 1.680(13) . ?
S3 C75' 1.742(15) . ?
F1 C73 1.341(10) . ?
F3 C73 1.410(14) . ?
F4 C74 1.465(15) . ?
F5 C74 1.340(12) . ?
F6 C74 1.322(13) . ?
F9 C75 1.389(12) . ?
F9 C75' 1.393(15) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?
O2 C9 1.307(7) . ?
O3 C33 1.300(8) . ?
O4 C57 1.310(8) . ?
O5 C20 1.311(8) . ?
O6 C44 1.298(8) . ?
O7 C68 1.300(8) . ?
O17 H17B 0.8501 . ?
O17 H17A 0.8500 . ?
N1 C25 1.483(10) . ?
N1 C49 1.488(9) . ?
N1 C1 1.507(10) . ?
N2 C3 1.296(9) . ?
N2 C2 1.477(8) . ?
N3 C27 1.287(9) . ?
N3 C26 1.492(8) . ?
N4 C51 1.293(8) . ?
N4 C50 1.498(9) . ?
N5 C11 1.281(8) . ?
N5 C12 1.488(8) . ?
N6 C35 1.261(9) . ?
N6 C36 1.487(8) . ?
N7 C59 1.289(8) . ?
N7 C60 1.473(8) . ?
N8 C14 1.294(9) . ?
N8 C13 1.490(9) . ?
N9 C38 1.285(9) . ?
N9 C37 1.490(8) . ?
N10 C62 1.290(9) . ?
N10 C61 1.489(8) . ?
N11 C24 1.479(11) . ?
N11 C48 1.480(9) . ?
N11 C72 1.495(10) . ?
N12 C22 1.284(10) . ?
N12 C23 1.478(9) . ?
N13 C46 1.284(9) . ?
N13 C47 1.488(9) . ?
N14 C70 1.280(9) . ?
N14 C71 1.476(8) . ?
C1 C2 1.507(11) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.443(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(9) . ?
C4 C9 1.423(9) . ?
C5 C6 1.393(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(10) . ?
C6 C10 1.521(10) . ?
C7 C8 1.410(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(9) . ?
C8 C11 1.467(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C76 O18 1.355(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.525(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.443(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(11) . ?
C15 C20 1.439(10) . ?
C16 C17 1.377(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(13) . ?
C17 C21 1.527(12) . ?
C18 C19 1.404(11) . ?
C18 H18 0.9500 . ?
O18 H18B 0.9801 . ?
C19 C20 1.391(10) . ?
C19 C22 1.468(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C23 C24 1.527(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.458(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(10) . ?
C28 C33 1.418(9) . ?
C29 C30 1.385(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(11) . ?
C30 C34 1.518(11) . ?
C31 C32 1.402(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.419(10) . ?
C32 C35 1.444(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.497(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.454(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(10) . ?
C39 C44 1.425(10) . ?
C40 C41 1.394(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(11) . ?
C41 C45 1.514(11) . ?
C42 C43 1.372(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.425(9) . ?
C43 C46 1.460(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 C48 1.520(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.520(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.447(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.407(9) . ?
C52 C57 1.420(9) . ?
C53 C54 1.383(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(10) . ?
C54 C58 1.504(10) . ?
C55 C56 1.398(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.424(9) . ?
C56 C59 1.449(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C60 C61 1.517(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.458(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(10) . ?
C63 C68 1.413(9) . ?
C64 C65 1.396(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.377(11) . ?
C65 C69 1.511(11) . ?
C66 C67 1.416(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.419(9) . ?
C67 C70 1.434(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 C72 1.521(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 F2' 1.323(13) . ?
C73 F2 1.38(2) . ?
F7a C75 1.337(12) . ?
F8a C75 1.383(13) . ?
F7'b C75' 1.392(14) . ?
F8'b C75' 1.337(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 ZN1 N7 162.44(19) . . ?
O3 ZN1 N5 98.4(2) . . ?
N7 ZN1 N5 97.2(2) . . ?
O3 ZN1 O2 73.17(18) . . ?
N7 ZN1 O2 99.82(19) . . ?
N5 ZN1 O2 86.62(18) . . ?
O3 ZN1 O4 78.04(17) . . ?
N7 ZN1 O4 84.55(18) . . ?
N5 ZN1 O4 159.84(18) . . ?
O2 ZN1 O4 73.32(16) . . ?
O3 ZN1 N6 81.27(19) . . ?
N7 ZN1 N6 103.9(2) . . ?
N5 ZN1 N6 100.0(2) . . ?
O2 ZN1 N6 154.3(2) . . ?
O4 ZN1 N6 99.09(18) . . ?
O3 ZN1 LU1 43.38(12) . . ?
N7 ZN1 LU1 120.35(14) . . ?
N5 ZN1 LU1 121.22(14) . . ?
O2 ZN1 LU1 46.57(12) . . ?
O4 ZN1 LU1 44.16(11) . . ?
N6 ZN1 LU1 111.07(14) . . ?
O5 ZN2 N9 157.34(19) . . ?
O5 ZN2 N10 98.1(2) . . ?
N9 ZN2 N10 102.2(2) . . ?
O5 ZN2 O7 73.24(18) . . ?
N9 ZN2 O7 98.56(19) . . ?
N10 ZN2 O7 84.88(18) . . ?
O5 ZN2 N8 82.5(2) . . ?
N9 ZN2 N8 102.6(2) . . ?
N10 ZN2 N8 102.4(2) . . ?
O7 ZN2 N8 155.45(19) . . ?
O5 ZN2 O6 75.53(18) . . ?
N9 ZN2 O6 81.85(19) . . ?
N10 ZN2 O6 156.57(19) . . ?
O7 ZN2 O6 71.69(17) . . ?
N8 ZN2 O6 99.12(18) . . ?
O5 ZN2 LU2 43.06(13) . . ?
N9 ZN2 LU2 116.60(14) . . ?
N10 ZN2 LU2 118.08(14) . . ?
O7 ZN2 LU2 45.15(12) . . ?
N8 ZN2 LU2 112.78(14) . . ?
O6 ZN2 LU2 43.06(12) . . ?
O3 LU1 O4 73.53(16) . . ?
O3 LU1 O2 67.11(16) . . ?
O4 LU1 O2 68.71(15) . . ?
O3 LU1 O1 74.39(17) . . ?
O4 LU1 O1 96.57(17) . . ?
O2 LU1 O1 141.23(16) . . ?
O3 LU1 N2 134.07(19) . . ?
O4 LU1 N2 106.20(18) . . ?
O2 LU1 N2 70.32(17) . . ?
O1 LU1 N2 147.40(18) . . ?
O3 LU1 N3 73.73(18) . . ?
O4 LU1 N3 146.53(17) . . ?
O2 LU1 N3 92.17(18) . . ?
O1 LU1 N3 81.2(2) . . ?
N2 LU1 N3 91.7(2) . . ?
O3 LU1 N4 130.11(19) . . ?
O4 LU1 N4 74.10(17) . . ?
O2 LU1 N4 130.79(18) . . ?
O1 LU1 N4 72.79(19) . . ?
N2 LU1 N4 91.12(19) . . ?
N3 LU1 N4 134.8(2) . . ?
O3 LU1 N1 137.80(18) . . ?
O4 LU1 N1 142.93(17) . . ?
O2 LU1 N1 133.79(17) . . ?
O1 LU1 N1 79.56(19) . . ?
N2 LU1 N1 68.18(19) . . ?
N3 LU1 N1 69.88(19) . . ?
N4 LU1 N1 69.53(19) . . ?
O3 LU1 ZN1 39.80(12) . . ?
O4 LU1 ZN1 42.43(11) . . ?
O2 LU1 ZN1 42.12(10) . . ?
O1 LU1 ZN1 102.79(12) . . ?
N2 LU1 ZN1 109.77(13) . . ?
N3 LU1 ZN1 105.16(14) . . ?
N4 LU1 ZN1 116.10(13) . . ?
N1 LU1 ZN1 174.28(13) . . ?
O6 LU2 O5 72.31(17) . . ?
O6 LU2 O7 70.23(17) . . ?
O5 LU2 O7 67.42(16) . . ?
O6 LU2 O8 98.88(17) . . ?
O5 LU2 O8 74.44(17) . . ?
O7 LU2 O8 141.86(16) . . ?
O6 LU2 N12 146.25(18) . . ?
O5 LU2 N12 74.52(19) . . ?
O7 LU2 N12 91.48(19) . . ?
O8 LU2 N12 77.9(2) . . ?
O6 LU2 N14 104.9(2) . . ?
O5 LU2 N14 136.38(18) . . ?
O7 LU2 N14 70.82(17) . . ?
O8 LU2 N14 145.68(18) . . ?
N12 LU2 N14 94.8(2) . . ?
O6 LU2 N13 74.50(18) . . ?
O5 LU2 N13 129.29(18) . . ?
O7 LU2 N13 132.20(19) . . ?
O8 LU2 N13 74.09(19) . . ?
N12 LU2 N13 134.0(2) . . ?
N14 LU2 N13 88.7(2) . . ?
O6 LU2 N11 142.25(19) . . ?
O5 LU2 N11 139.2(2) . . ?
O7 LU2 N11 132.95(18) . . ?
O8 LU2 N11 78.06(19) . . ?
N12 LU2 N11 70.6(2) . . ?
N14 LU2 N11 68.0(2) . . ?
N13 LU2 N11 68.4(2) . . ?
O6 LU2 ZN2 43.89(11) . . ?
O5 LU2 ZN2 38.31(12) . . ?
O7 LU2 ZN2 42.37(11) . . ?
O8 LU2 ZN2 104.35(12) . . ?
N12 LU2 ZN2 103.74(14) . . ?
N14 LU2 ZN2 109.95(14) . . ?
N13 LU2 ZN2 117.99(14) . . ?
N11 LU2 ZN2 173.47(14) . . ?
O10 S1 O9 116.6(4) . . ?
O10 S1 O8 114.9(3) . . ?
O9 S1 O8 113.2(3) . . ?
O10 S1 C73 104.2(5) . . ?
O9 S1 C73 103.9(5) . . ?
O8 S1 C73 101.7(4) . . ?
O13 S2 O12 114.9(5) . . ?
O13 S2 O11 115.4(5) . . ?
O12 S2 O11 110.8(6) . . ?
O13 S2 C74 98.9(6) . . ?
O12 S2 C74 108.0(6) . . ?
O11 S2 C74 107.7(6) . . ?
O14 S3 O15' 112.8(12) . . ?
O14 S3 O16 111.3(6) . . ?
O14 S3 O15 115.6(8) . . ?
O16a S3 O15 114.2(9) . . ?
O14 S3 O16' 110.7(10) . . ?
O15'b S3 O16' 124.9(16) . . ?
O14 S3 C75 111.9(6) . . ?
O16a S3 C75 103.8(6) . . ?
O15a S3 C75 98.6(7) . . ?
O14 S3 C75' 113.6(7) . . ?
O15'b S3 C75' 99.7(9) . . ?
O16'b S3 C75' 92.2(8) . . ?
LU1 O1 H1A 116.5 . . ?
LU1 O1 H1B 133.1 . . ?
H1A O1 H1B 106.2 . . ?
C9 O2 ZN1 129.8(4) . . ?
C9 O2 LU1 131.4(4) . . ?
ZN1 O2 LU1 91.31(16) . . ?
C33 O3 ZN1 123.2(4) . . ?
C33 O3 LU1 139.4(4) . . ?
ZN1 O3 LU1 96.82(17) . . ?
C57 O4 ZN1 125.4(4) . . ?
C57 O4 LU1 141.2(4) . . ?
ZN1 O4 LU1 93.41(16) . . ?
C20 O5 ZN2 124.0(4) . . ?
C20 O5 LU2 136.5(4) . . ?
ZN2 O5 LU2 98.6(2) . . ?
C44 O6 LU2 142.2(4) . . ?
C44 O6 ZN2 124.6(4) . . ?
LU2 O6 ZN2 93.05(17) . . ?
C68 O7 ZN2 129.4(4) . . ?
C68 O7 LU2 135.4(4) . . ?
ZN2 O7 LU2 92.48(17) . . ?
S1 O8 LU2 142.8(3) . . ?
H17B O17 H17A 113.9 . . ?
C25 N1 C49 108.2(6) . . ?
C25 N1 C1 109.8(6) . . ?
C49 N1 C1 113.2(6) . . ?
C25 N1 LU1 109.2(4) . . ?
C49 N1 LU1 104.8(4) . . ?
C1 N1 LU1 111.5(4) . . ?
C3 N2 C2 115.6(6) . . ?
C3 N2 LU1 129.3(4) . . ?
C2 N2 LU1 112.7(4) . . ?
C27 N3 C26 115.5(6) . . ?
C27 N3 LU1 129.9(5) . . ?
C26 N3 LU1 112.8(4) . . ?
C51 N4 C50 113.8(5) . . ?
C51 N4 LU1 129.3(4) . . ?
C50 N4 LU1 115.7(4) . . ?
C11 N5 C12 118.1(5) . . ?
C11 N5 ZN1 126.5(4) . . ?
C12 N5 ZN1 115.3(4) . . ?
C35 N6 C36 116.9(6) . . ?
C35 N6 ZN1 119.2(5) . . ?
C36 N6 ZN1 123.9(4) . . ?
C59 N7 C60 119.4(6) . . ?
C59 N7 ZN1 124.9(5) . . ?
C60 N7 ZN1 115.6(4) . . ?
C14 N8 C13 114.6(6) . . ?
C14 N8 ZN2 118.8(5) . . ?
C13 N8 ZN2 126.2(4) . . ?
C38 N9 C37 117.9(6) . . ?
C38 N9 ZN2 126.0(5) . . ?
C37 N9 ZN2 115.9(4) . . ?
C62 N10 C61 115.3(5) . . ?
C62 N10 ZN2 123.4(4) . . ?
C61 N10 ZN2 121.2(4) . . ?
C24 N11 C48 109.1(6) . . ?
C24 N11 C72 108.7(6) . . ?
C48 N11 C72 110.6(6) . . ?
C24 N11 LU2 108.9(4) . . ?
C48 N11 LU2 107.1(4) . . ?
C72 N11 LU2 112.3(5) . . ?
C22 N12 C23 116.5(7) . . ?
C22 N12 LU2 128.9(5) . . ?
C23 N12 LU2 112.4(5) . . ?
C46 N13 C47 114.3(6) . . ?
C46 N13 LU2 127.4(5) . . ?
C47 N13 LU2 117.2(5) . . ?
C70 N14 C71 116.0(6) . . ?
C70 N14 LU2 130.3(5) . . ?
C71 N14 LU2 112.2(4) . . ?
C2 C1 N1 113.3(6) . . ?
C2 C1 H1C 108.9 . . ?
N1 C1 H1C 108.9 . . ?
C2 C1 H1D 108.9 . . ?
N1 C1 H1D 108.9 . . ?
H1C C1 H1D 107.7 . . ?
N2 C2 C1 107.4(6) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 126.5(6) . . ?
N2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C5 C4 C9 120.1(6) . . ?
C5 C4 C3 117.5(6) . . ?
C9 C4 C3 122.4(6) . . ?
C6 C5 C4 122.3(6) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C5 117.4(6) . . ?
C7 C6 C10 121.4(7) . . ?
C5 C6 C10 121.1(6) . . ?
C6 C7 C8 122.7(6) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 C11 115.3(6) . . ?
C9 C8 C11 125.2(6) . . ?
O2 C9 C8 122.5(6) . . ?
O2 C9 C4 119.4(6) . . ?
C8 C9 C4 118.1(6) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O18 C76 H76A 109.5 . . ?
O18 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O18 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C11 C8 127.8(6) . . ?
N5 C11 H11 116.1 . . ?
C8 C11 H11 116.1 . . ?
N5 C12 C13 119.5(6) . . ?
N5 C12 H12A 107.5 . . ?
C13 C12 H12A 107.5 . . ?
N5 C12 H12B 107.5 . . ?
C13 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
N8 C13 C12 116.2(5) . . ?
N8 C13 H13A 108.2 . . ?
C12 C13 H13A 108.2 . . ?
N8 C13 H13B 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
N8 C14 C15 128.0(6) . . ?
N8 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
C16 C15 C20 119.0(7) . . ?
C16 C15 C14 118.4(7) . . ?
C20 C15 C14 122.2(6) . . ?
C17 C16 C15 122.8(8) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 117.9(8) . . ?
C16 C17 C21 121.9(9) . . ?
C18 C17 C21 120.2(9) . . ?
C17 C18 C19 121.2(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C76 O18 H18B 111.0 . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 C22 122.3(7) . . ?
C18 C19 C22 116.8(7) . . ?
O5 C20 C19 122.7(7) . . ?
O5 C20 C15 119.2(6) . . ?
C19 C20 C15 118.1(7) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 C19 128.1(7) . . ?
N12 C22 H22 115.9 . . ?
C19 C22 H22 115.9 . . ?
N12 C23 C24 107.2(6) . . ?
N12 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
N12 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
N11 C24 C23 110.2(6) . . ?
N11 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N11 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N1 C25 C26 110.1(6) . . ?
N1 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
N3 C26 C25 106.8(6) . . ?
N3 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
N3 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
N3 C27 C28 126.6(6) . . ?
N3 C27 H27 116.7 . . ?
C28 C27 H27 116.7 . . ?
C29 C28 C33 119.5(7) . . ?
C29 C28 C27 116.7(6) . . ?
C33 C28 C27 123.6(6) . . ?
C30 C29 C28 122.4(7) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 117.4(7) . . ?
C31 C30 C34 122.2(8) . . ?
C29 C30 C34 120.4(8) . . ?
C30 C31 C32 123.1(7) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 119.6(7) . . ?
C31 C32 C35 121.8(6) . . ?
C33 C32 C35 118.4(6) . . ?
O3 C33 C28 120.8(6) . . ?
O3 C33 C32 121.1(6) . . ?
C28 C33 C32 118.0(6) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C32 131.3(7) . . ?
N6 C35 H35 114.3 . . ?
C32 C35 H35 114.3 . . ?
N6 C36 C37 113.2(5) . . ?
N6 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
N6 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
N9 C37 C36 120.1(6) . . ?
N9 C37 H37A 107.3 . . ?
C36 C37 H37A 107.3 . . ?
N9 C37 H37B 107.3 . . ?
C36 C37 H37B 107.3 . . ?
H37A C37 H37B 106.9 . . ?
N9 C38 C39 127.4(6) . . ?
N9 C38 H38 116.3 . . ?
C39 C38 H38 116.3 . . ?
C40 C39 C44 119.6(6) . . ?
C40 C39 C38 117.3(7) . . ?
C44 C39 C38 122.5(6) . . ?
C41 C40 C39 122.9(7) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C42 C41 C40 116.4(7) . . ?
C42 C41 C45 122.8(7) . . ?
C40 C41 C45 120.6(8) . . ?
C43 C42 C41 123.3(7) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C42 C43 C44 120.5(7) . . ?
C42 C43 C46 116.7(6) . . ?
C44 C43 C46 122.6(6) . . ?
O6 C44 C43 121.7(6) . . ?
O6 C44 C39 121.6(6) . . ?
C43 C44 C39 116.6(6) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C46 C43 128.6(6) . . ?
N13 C46 H46 115.7 . . ?
C43 C46 H46 115.7 . . ?
N13 C47 C48 111.1(6) . . ?
N13 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N13 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
N11 C48 C47 110.5(6) . . ?
N11 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
N11 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
N1 C49 C50 110.1(6) . . ?
N1 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N1 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N4 C50 C49 111.6(6) . . ?
N4 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
N4 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
N4 C51 C52 126.2(6) . . ?
N4 C51 H51 116.9 . . ?
C52 C51 H51 116.9 . . ?
C53 C52 C57 119.5(6) . . ?
C53 C52 C51 116.3(6) . . ?
C57 C52 C51 124.1(6) . . ?
C54 C53 C52 123.1(7) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 C55 116.8(6) . . ?
C53 C54 C58 120.6(7) . . ?
C55 C54 C58 122.6(7) . . ?
C54 C55 C56 122.4(7) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C57 120.6(6) . . ?
C55 C56 C59 115.9(6) . . ?
C57 C56 C59 123.3(6) . . ?
O4 C57 C52 121.4(6) . . ?
O4 C57 C56 121.8(6) . . ?
C52 C57 C56 116.8(6) . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C59 C56 127.3(6) . . ?
N7 C59 H59 116.3 . . ?
C56 C59 H59 116.3 . . ?
N7 C60 C61 120.4(5) . . ?
N7 C60 H60A 107.2 . . ?
C61 C60 H60A 107.2 . . ?
N7 C60 H60B 107.2 . . ?
C61 C60 H60B 107.2 . . ?
H60A C60 H60B 106.9 . . ?
N10 C61 C60 113.1(5) . . ?
N10 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
N10 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
N10 C62 C63 130.3(6) . . ?
N10 C62 H62 114.8 . . ?
C63 C62 H62 114.8 . . ?
C64 C63 C68 119.6(6) . . ?
C64 C63 C62 115.6(6) . . ?
C68 C63 C62 124.4(6) . . ?
C63 C64 C65 123.8(7) . . ?
C63 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C66 C65 C64 115.8(7) . . ?
C66 C65 C69 122.0(8) . . ?
C64 C65 C69 122.2(8) . . ?
C65 C66 C67 123.4(7) . . ?
C65 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C66 C67 C68 119.4(7) . . ?
C66 C67 C70 117.7(6) . . ?
C68 C67 C70 122.9(7) . . ?
O7 C68 C63 121.9(6) . . ?
O7 C68 C67 120.3(6) . . ?
C63 C68 C67 117.8(6) . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N14 C70 C67 126.9(7) . . ?
N14 C70 H70 116.6 . . ?
C67 C70 H70 116.6 . . ?
N14 C71 C72 106.2(6) . . ?
N14 C71 H71A 110.5 . . ?
C72 C71 H71A 110.5 . . ?
N14 C71 H71B 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
N11 C72 C71 113.2(6) . . ?
N11 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
N11 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
F2'b C73 F1 110.1(10) . . ?
F1 C73 F2 95.5(17) . . ?
F2'b C73 F3 98.1(12) . . ?
F1 C73 F3 102.3(9) . . ?
F2a C73 F3 132(2) . . ?
F2'b C73 S1 118.2(9) . . ?
F1 C73 S1 114.4(7) . . ?
F2a C73 S1 100.5(17) . . ?
F3 C73 S1 111.4(8) . . ?
F6 C74 F5 111.2(11) . . ?
F6 C74 F4 95.7(11) . . ?
F5 C74 F4 97.6(9) . . ?
F6 C74 S2 117.4(8) . . ?
F5 C74 S2 118.3(9) . . ?
F4 C74 S2 112.3(9) . . ?
F7a C75a F8 99.1(11) . . ?
F7a C75a F9 118.0(12) . . ?
F8a C75a F9 106.0(12) . . ?
F7a C75a S3 113.2(10) . . ?
F8a C75a S3 107.4(11) . . ?
F9 C75a S3 111.5(9) . . ?
F8'b C75'b F7' 101.7(14) . . ?
F8'b C75'b F9 103.2(14) . . ?
F7'b C75'b F9 95.4(12) . . ?
F8'b C75'b S3 107.4(16) . . ?
F7'b C75'b S3 136.9(18) . . ?
F9 C75'b S3 107.8(10) . . ?

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
O10 S1 O8 LU2 53.6(6) . . . . ?
O9 S1 O8 LU2 -83.8(6) . . . . ?
C73 S1 O8 LU2 165.4(6) . . . . ?
C25 N1 C1 C2 -137.2(6) . . . . ?
C49 N1 C1 C2 101.8(7) . . . . ?
LU1 N1 C1 C2 -16.1(7) . . . . ?
C3 N2 C2 C1 105.0(7) . . . . ?
LU1 N2 C2 C1 -59.0(6) . . . . ?
N1 C1 C2 N2 47.5(8) . . . . ?
C2 N2 C3 C4 -179.2(7) . . . . ?
LU1 N2 C3 C4 -18.5(10) . . . . ?
N2 C3 C4 C5 171.3(7) . . . . ?
N2 C3 C4 C9 -9.8(11) . . . . ?
C9 C4 C5 C6 0.8(11) . . . . ?
C3 C4 C5 C6 179.7(7) . . . . ?
C4 C5 C6 C7 0.8(11) . . . . ?
C4 C5 C6 C10 -179.1(7) . . . . ?
C5 C6 C7 C8 -1.0(11) . . . . ?
C10 C6 C7 C8 178.8(7) . . . . ?
C6 C7 C8 C9 -0.2(11) . . . . ?
C6 C7 C8 C11 175.0(7) . . . . ?
ZN1 O2 C9 C8 4.8(9) . . . . ?
LU1 O2 C9 C8 -136.0(5) . . . . ?
ZN1 O2 C9 C4 -174.2(4) . . . . ?
LU1 O2 C9 C4 45.1(8) . . . . ?
C7 C8 C9 O2 -177.3(6) . . . . ?
C11 C8 C9 O2 8.1(10) . . . . ?
C7 C8 C9 C4 1.7(10) . . . . ?
C11 C8 C9 C4 -172.9(6) . . . . ?
C5 C4 C9 O2 177.0(6) . . . . ?
C3 C4 C9 O2 -1.9(10) . . . . ?
C5 C4 C9 C8 -2.0(10) . . . . ?
C3 C4 C9 C8 179.1(6) . . . . ?
C12 N5 C11 C8 175.2(6) . . . . ?
ZN1 N5 C11 C8 -2.1(10) . . . . ?
C7 C8 C11 N5 175.4(7) . . . . ?
C9 C8 C11 N5 -9.8(11) . . . . ?
C11 N5 C12 C13 46.2(9) . . . . ?
ZN1 N5 C12 C13 -136.1(5) . . . . ?
C14 N8 C13 C12 -129.6(6) . . . . ?
ZN2 N8 C13 C12 58.3(7) . . . . ?
N5 C12 C13 N8 70.6(8) . . . . ?
C13 N8 C14 C15 -169.7(6) . . . . ?
ZN2 N8 C14 C15 3.0(9) . . . . ?
N8 C14 C15 C16 -160.6(7) . . . . ?
N8 C14 C15 C20 26.5(11) . . . . ?
C20 C15 C16 C17 -0.9(12) . . . . ?
C14 C15 C16 C17 -174.0(8) . . . . ?
C15 C16 C17 C18 2.9(14) . . . . ?
C15 C16 C17 C21 -179.6(9) . . . . ?
C16 C17 C18 C19 -2.4(14) . . . . ?
C21 C17 C18 C19 -179.9(9) . . . . ?
C17 C18 C19 C20 -0.1(13) . . . . ?
C17 C18 C19 C22 179.3(8) . . . . ?
ZN2 O5 C20 C19 139.5(6) . . . . ?
LU2 O5 C20 C19 -27.4(10) . . . . ?
ZN2 O5 C20 C15 -42.7(8) . . . . ?
LU2 O5 C20 C15 150.5(5) . . . . ?
C18 C19 C20 O5 180.0(7) . . . . ?
C22 C19 C20 O5 0.6(11) . . . . ?
C18 C19 C20 C15 2.1(11) . . . . ?
C22 C19 C20 C15 -177.2(7) . . . . ?
C16 C15 C20 O5 -179.6(7) . . . . ?
C14 C15 C20 O5 -6.7(10) . . . . ?
C16 C15 C20 C19 -1.6(10) . . . . ?
C14 C15 C20 C19 171.2(7) . . . . ?
C23 N12 C22 C19 172.0(7) . . . . ?
LU2 N12 C22 C19 10.4(12) . . . . ?
C20 C19 C22 N12 5.9(13) . . . . ?
C18 C19 C22 N12 -173.5(8) . . . . ?
C22 N12 C23 C24 -111.3(8) . . . . ?
LU2 N12 C23 C24 53.2(7) . . . . ?
C48 N11 C24 C23 155.4(6) . . . . ?
C72 N11 C24 C23 -83.9(7) . . . . ?
LU2 N11 C24 C23 38.8(7) . . . . ?
N12 C23 C24 N11 -61.8(9) . . . . ?
C49 N1 C25 C26 -155.4(6) . . . . ?
C1 N1 C25 C26 80.7(7) . . . . ?
LU1 N1 C25 C26 -41.9(7) . . . . ?
C27 N3 C26 C25 114.8(7) . . . . ?
LU1 N3 C26 C25 -51.9(7) . . . . ?
N1 C25 C26 N3 62.8(8) . . . . ?
C26 N3 C27 C28 -170.9(7) . . . . ?
LU1 N3 C27 C28 -6.9(11) . . . . ?
N3 C27 C28 C29 171.5(8) . . . . ?
N3 C27 C28 C33 -4.1(12) . . . . ?
C33 C28 C29 C30 1.9(13) . . . . ?
C27 C28 C29 C30 -173.8(8) . . . . ?
C28 C29 C30 C31 0.7(14) . . . . ?
C28 C29 C30 C34 178.0(9) . . . . ?
C29 C30 C31 C32 -2.2(14) . . . . ?
C34 C30 C31 C32 -179.5(9) . . . . ?
C30 C31 C32 C33 1.0(12) . . . . ?
C30 C31 C32 C35 175.4(8) . . . . ?
ZN1 O3 C33 C28 -138.9(6) . . . . ?
LU1 O3 C33 C28 30.0(11) . . . . ?
ZN1 O3 C33 C32 44.3(8) . . . . ?
LU1 O3 C33 C32 -146.8(6) . . . . ?
C29 C28 C33 O3 180.0(7) . . . . ?
C27 C28 C33 O3 -4.6(11) . . . . ?
C29 C28 C33 C32 -3.1(11) . . . . ?
C27 C28 C33 C32 172.3(7) . . . . ?
C31 C32 C33 O3 178.6(7) . . . . ?
C35 C32 C33 O3 4.0(10) . . . . ?
C31 C32 C33 C28 1.7(11) . . . . ?
C35 C32 C33 C28 -172.9(7) . . . . ?
C36 N6 C35 C32 176.4(7) . . . . ?
ZN1 N6 C35 C32 -1.0(10) . . . . ?
C31 C32 C35 N6 158.6(8) . . . . ?
C33 C32 C35 N6 -26.9(12) . . . . ?
C35 N6 C36 C37 122.6(6) . . . . ?
ZN1 N6 C36 C37 -60.1(7) . . . . ?
C38 N9 C37 C36 -24.8(9) . . . . ?
ZN2 N9 C37 C36 150.6(5) . . . . ?
N6 C36 C37 N9 -59.3(8) . . . . ?
C37 N9 C38 C39 -174.6(6) . . . . ?
ZN2 N9 C38 C39 10.5(9) . . . . ?
N9 C38 C39 C40 -165.3(6) . . . . ?
N9 C38 C39 C44 23.6(10) . . . . ?
C44 C39 C40 C41 1.3(11) . . . . ?
C38 C39 C40 C41 -170.0(7) . . . . ?
C39 C40 C41 C42 3.8(11) . . . . ?
C39 C40 C41 C45 179.7(8) . . . . ?
C40 C41 C42 C43 -2.4(11) . . . . ?
C45 C41 C42 C43 -178.3(8) . . . . ?
C41 C42 C43 C44 -4.1(11) . . . . ?
C41 C42 C43 C46 170.5(7) . . . . ?
LU2 O6 C44 C43 -15.2(11) . . . . ?
ZN2 O6 C44 C43 159.2(5) . . . . ?
LU2 O6 C44 C39 162.8(5) . . . . ?
ZN2 O6 C44 C39 -22.8(8) . . . . ?
C42 C43 C44 O6 -173.0(6) . . . . ?
C46 C43 C44 O6 12.7(10) . . . . ?
C42 C43 C44 C39 9.0(9) . . . . ?
C46 C43 C44 C39 -165.3(6) . . . . ?
C40 C39 C44 O6 174.4(6) . . . . ?
C38 C39 C44 O6 -14.7(10) . . . . ?
C40 C39 C44 C43 -7.6(9) . . . . ?
C38 C39 C44 C43 163.3(6) . . . . ?
C47 N13 C46 C43 173.8(7) . . . . ?
LU2 N13 C46 C43 -18.7(11) . . . . ?
C42 C43 C46 N13 -170.2(7) . . . . ?
C44 C43 C46 N13 4.3(12) . . . . ?
C46 N13 C47 C48 149.7(7) . . . . ?
LU2 N13 C47 C48 -19.1(8) . . . . ?
C24 N11 C48 C47 -173.1(6) . . . . ?
C72 N11 C48 C47 67.3(8) . . . . ?
LU2 N11 C48 C47 -55.4(7) . . . . ?
N13 C47 C48 N11 50.7(8) . . . . ?
C25 N1 C49 C50 173.6(6) . . . . ?
C1 N1 C49 C50 -64.5(8) . . . . ?
LU1 N1 C49 C50 57.2(6) . . . . ?
C51 N4 C50 C49 -149.0(7) . . . . ?
LU1 N4 C50 C49 20.1(8) . . . . ?
N1 C49 C50 N4 -53.7(9) . . . . ?
C50 N4 C51 C52 -172.1(7) . . . . ?
LU1 N4 C51 C52 20.7(10) . . . . ?
N4 C51 C52 C53 169.8(7) . . . . ?
N4 C51 C52 C57 -7.2(11) . . . . ?
C57 C52 C53 C54 6.1(11) . . . . ?
C51 C52 C53 C54 -171.0(7) . . . . ?
C52 C53 C54 C55 1.3(11) . . . . ?
C52 C53 C54 C58 179.7(7) . . . . ?
C53 C54 C55 C56 -4.2(10) . . . . ?
C58 C54 C55 C56 177.4(7) . . . . ?
C54 C55 C56 C57 -0.3(10) . . . . ?
C54 C55 C56 C59 173.9(6) . . . . ?
ZN1 O4 C57 C52 -159.6(5) . . . . ?
LU1 O4 C57 C52 18.4(10) . . . . ?
ZN1 O4 C57 C56 21.8(8) . . . . ?
LU1 O4 C57 C56 -160.1(5) . . . . ?
C53 C52 C57 O4 171.2(6) . . . . ?
C51 C52 C57 O4 -12.0(10) . . . . ?
C53 C52 C57 C56 -10.2(9) . . . . ?
C51 C52 C57 C56 166.6(6) . . . . ?
C55 C56 C57 O4 -173.9(6) . . . . ?
C59 C56 C57 O4 12.4(10) . . . . ?
C55 C56 C57 C52 7.5(9) . . . . ?
C59 C56 C57 C52 -166.2(6) . . . . ?
C60 N7 C59 C56 175.1(6) . . . . ?
ZN1 N7 C59 C56 -7.9(9) . . . . ?
C55 C56 C59 N7 164.9(6) . . . . ?
C57 C56 C59 N7 -21.1(10) . . . . ?
C59 N7 C60 C61 23.5(8) . . . . ?
ZN1 N7 C60 C61 -153.7(5) . . . . ?
C62 N10 C61 C60 -127.4(6) . . . . ?
ZN2 N10 C61 C60 57.0(6) . . . . ?
N7 C60 C61 N10 64.8(7) . . . . ?
C61 N10 C62 C63 -172.5(7) . . . . ?
ZN2 N10 C62 C63 2.9(10) . . . . ?
N10 C62 C63 C64 -171.4(7) . . . . ?
N10 C62 C63 C68 16.3(12) . . . . ?
C68 C63 C64 C65 -1.8(12) . . . . ?
C62 C63 C64 C65 -174.5(8) . . . . ?
C63 C64 C65 C66 4.4(13) . . . . ?
C63 C64 C65 C69 -174.7(9) . . . . ?
C64 C65 C66 C67 -2.6(13) . . . . ?
C69 C65 C66 C67 176.4(9) . . . . ?
C65 C66 C67 C68 -1.6(12) . . . . ?
C65 C66 C67 C70 179.8(8) . . . . ?
ZN2 O7 C68 C63 -15.1(10) . . . . ?
LU2 O7 C68 C63 140.6(6) . . . . ?
ZN2 O7 C68 C67 166.2(5) . . . . ?
LU2 O7 C68 C67 -38.1(10) . . . . ?
C64 C63 C68 O7 178.7(7) . . . . ?
C62 C63 C68 O7 -9.4(11) . . . . ?
C64 C63 C68 C67 -2.5(10) . . . . ?
C62 C63 C68 C67 169.4(7) . . . . ?
C66 C67 C68 O7 -177.1(7) . . . . ?
C70 C67 C68 O7 1.5(11) . . . . ?
C66 C67 C68 C63 4.1(10) . . . . ?
C70 C67 C68 C63 -177.3(7) . . . . ?
C71 N14 C70 C67 179.6(7) . . . . ?
LU2 N14 C70 C67 15.1(12) . . . . ?
C66 C67 C70 N14 -173.9(8) . . . . ?
C68 C67 C70 N14 7.5(12) . . . . ?
C70 N14 C71 C72 -108.1(8) . . . . ?
LU2 N14 C71 C72 59.1(7) . . . . ?
C24 N11 C72 C71 139.9(7) . . . . ?
C48 N11 C72 C71 -100.3(7) . . . . ?
LU2 N11 C72 C71 19.3(8) . . . . ?
N14 C71 C72 N11 -50.3(9) . . . . ?
O10 S1 C73 F2'b 64.2(13) . . . . ?
O9 S1 C73 F2'b -173.2(12) . . . . ?
O8 S1 C73 F2'b -55.5(13) . . . . ?
O10 S1 C73 F1 -68.0(10) . . . . ?
O9 S1 C73 F1 54.6(10) . . . . ?
O8 S1 C73 F1 172.3(9) . . . . ?
O10 S1 C73 F2a 33(2) . . . . ?
O9 S1 C73 F2a 155.6(19) . . . . ?
O8 S1 C73 F2a -87(2) . . . . ?
O10 S1 C73 F3 176.6(7) . . . . ?
O9 S1 C73 F3 -60.8(8) . . . . ?
O8 S1 C73 F3 56.9(8) . . . . ?
O13 S2 C74 F6 -74.3(11) . . . . ?
O12 S2 C74 F6 45.6(13) . . . . ?
O11 S2 C74 F6 165.4(10) . . . . ?
O13 S2 C74 F5 63.6(10) . . . . ?
O12 S2 C74 F5 -176.5(9) . . . . ?
O11 S2 C74 F5 -56.7(11) . . . . ?
O13 S2 C74 F4 176.2(8) . . . . ?
O12 S2 C74 F4 -63.9(9) . . . . ?
O11 S2 C74 F4 55.9(9) . . . . ?
O14 S3 C75a F7a -51.6(12) . . . . ?
O16a S3 C75a F7a 68.6(12) . . . . ?
O15a S3 C75a F7a -173.7(12) . . . . ?
O14 S3 C75a F8a 56.8(11) . . . . ?
O16a S3 C75a F8a 177.0(11) . . . . ?
O15a S3 C75a F8a -65.4(13) . . . . ?
O14 S3 C75a F9 172.5(8) . . . . ?
O16a S3 C75a F9 -67.3(11) . . . . ?
O15a S3 C75a F9 50.3(12) . . . . ?
O14 S3 C75'b F8'b 89.9(13) . . . . ?
O15'b S3 C75'b F8'b -30.3(18) . . . . ?
O16'b S3 C75'b F8'b -156.3(16) . . . . ?
O14 S3 C75'b F7'b -40(2) . . . . ?
O15'b S3 C75'b F7'b -160(2) . . . . ?
O16'b S3 C75'b F7'b 74(2) . . . . ?
O14 S3 C75'b F9 -159.5(10) . . . . ?
O15'b S3 C75'b F9 80.3(17) . . . . ?
O16'b S3 C75'b F9 -45.6(15) . . . . ?

_refine_diff_density_max         2.329
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.131


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

data_mo_3b_LuZn
_audit_block_doi                 10.5517/ccdc.csd.cc2fr08h
_database_code_depnum_ccdc_archive 'CCDC 2256436'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01139A 2023
loop_
_audit_author_name
_audit_author_address
liu
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C107 H104 Lu2 N14 O8 Zn2, 4(C F3 O3 S)'
_chemical_formula_sum            'C111 H104 F12 Lu2 N14 O20 S4 Zn2'
_chemical_formula_weight         2791.00
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.602(2)
_cell_length_b                   26.315(2)
_cell_length_c                   28.155(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.285(4)
_cell_angle_gamma                90
_cell_volume                     15239(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    159.98
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.05
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47081
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        22.002
_diffrn_reflns_theta_max         22.002
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      159.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6334
_reflns_number_total             9273
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         9273
_refine_ls_number_restraints     787
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+266.6213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F4A-C56A = F6A-C56A = F5A-C56A
 1.44 with sigma of 0.02
 S2A-O8 = S2A-O10A = S2A-O9A
 1.42 with sigma of 0.02
 S2A-C56A = S2B-C56B = S1-C55
 1.4 with sigma of 0.02
 S1-O7 = S1-O6 = S1-O5
 1.42 with sigma of 0.02
 F1-C55 = F3-C55 = F2-C55
 1.44 with sigma of 0.02
 S1-F1 = S1-F3 = S1-F2
 2.5 with sigma of 0.02
 C55-O5 = C55-O7 = C55-O6
 2.2 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.04
 S2A-F4A \\sim S2A-F6A \\sim S2A-F5A
 with sigma of 0.04
 C56A-O10A \\sim C56A-O9A \\sim C56A-O8
 with sigma of 0.04
 O5-O7 \\sim O7-O6 \\sim O6-O5
 with sigma of 0.04
 F1-F3 \\sim F3-F2 \\sim F2-F1
 with sigma of 0.04
3. Rigid bond restraints
 S1, O5, C55, O7, O6, F1, F3, F2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(O5) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(S1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C56B)=Sof(F6B)=Sof(F3A)=Sof(F4B)=Sof(S2B)=Sof(O10B)=Sof(O9B)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(F4A)=Sof(S2A)=Sof(O9A)=Sof(O10A)=Sof(F5A)=
 Sof(F6A)=Sof(C56A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C17(H17A,H17B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C18(H18A,H18B), C54(H54A,H54B), C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C42(H42), C26(H26), C8(H8), C44(H44), C22(H22), C21(H21), C25(H25),
 C3(H3), C12(H12), C10(H10), C4(H4A), C52(H52), C39(H39), C40(H40), C24(H24),
 C16(H16), C34(H34), C48(H48), C46(H46), C28(H28), C30(H30), C7(H7), C6(H6)
6.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C33(H33A,H33B,H33C), C51(H51A,H51B,H51C), C15(H15A,H15B,
 H15C)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Lu01 Lu 0.56352(3) 0.34721(2) 0.44052(2) 0.0723(3) Uani 1 1 d . . . . .
Zn1 Zn 0.54258(7) 0.33619(5) 0.55326(4) 0.0537(4) Uani 1 1 d . . . . .
N3 N 0.4881(8) 0.2875(5) 0.4039(4) 0.087(4) Uani 1 1 d . U . . .
C13 C 0.6496(7) 0.4683(5) 0.4848(5) 0.069(3) Uani 1 1 d . U . . .
N7 N 0.6195(5) 0.3551(4) 0.6015(3) 0.061(3) Uani 1 1 d . U . . .
C9 C 0.6592(7) 0.4320(5) 0.5651(5) 0.063(3) Uani 1 1 d . U . . .
N5 N 0.5179(4) 0.2634(4) 0.5822(3) 0.048(2) Uani 1 1 d . U . . .
C43 C 0.3592(6) 0.2577(4) 0.6389(4) 0.055(3) Uani 1 1 d . U . . .
H43 H 0.314568 0.259787 0.628693 0.066 Uiso 1 1 calc R U . . .
O2 O 0.4837(5) 0.3358(3) 0.4910(2) 0.058(2) Uani 1 1 d . U . . .
N6 N 0.4648(5) 0.3811(3) 0.5793(3) 0.041(2) Uani 1 1 d . U . . .
C42 C 0.4069(7) 0.2614(4) 0.6058(4) 0.056(3) Uani 1 1 d . U . . .
H42 H 0.393480 0.265654 0.573222 0.067 Uiso 1 1 calc R U . . .
O3 O 0.5907(4) 0.3934(3) 0.5054(3) 0.059(2) Uani 1 1 d . U . . .
N1 N 0.5788(6) 0.3448(5) 0.3480(4) 0.083(3) Uani 1 1 d . U . . .
C26 C 0.4060(6) 0.3764(4) 0.5624(3) 0.043(3) Uani 1 1 d . U . . .
H26 H 0.374554 0.393603 0.579807 0.052 Uiso 1 1 calc R U . . .
O1 O 0.5923(5) 0.2930(3) 0.5015(2) 0.067(2) Uani 1 1 d . U . . .
C8 C 0.6546(7) 0.3951(5) 0.6003(4) 0.060(3) Uani 1 1 d . U . . .
H8 H 0.682283 0.400535 0.627994 0.072 Uiso 1 1 calc R U . . .
C44 C 0.5503(6) 0.2234(5) 0.5749(4) 0.050(3) Uani 1 1 d . U . . .
H44 H 0.539872 0.195116 0.593966 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5184(6) 0.4479(4) 0.6248(4) 0.050(3) Uani 1 1 d . U . . .
H22 H 0.543956 0.454213 0.598416 0.060 Uiso 1 1 calc R U . . .
O4 O 0.4790(5) 0.4050(4) 0.4169(3) 0.079(3) Uani 1 1 d . U . . .
H4 H 0.446462 0.394019 0.400714 0.118 Uiso 1 1 calc R U . . .
C21 C 0.5270(6) 0.4780(4) 0.6663(4) 0.054(3) Uani 1 1 d . U . . .
H21 H 0.557793 0.504830 0.667578 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4900(6) 0.4681(4) 0.7053(4) 0.053(3) Uani 1 1 d . U . . .
C23 C 0.4734(6) 0.4099(4) 0.6228(3) 0.043(3) Uani 1 1 d . U . . .
N2 N 0.6628(6) 0.3043(4) 0.4229(3) 0.075(3) Uani 1 1 d . U . . .
N4 N 0.6126(6) 0.4255(5) 0.4107(4) 0.078(3) Uani 1 1 d . U . . .
C27 C 0.3796(6) 0.3488(4) 0.5206(4) 0.052(3) Uani 1 1 d . U . . .
C14 C 0.6321(7) 0.4296(5) 0.5196(4) 0.063(3) Uani 1 1 d . U . . .
C41 C 0.4708(7) 0.2592(5) 0.6177(4) 0.059(3) Uani 1 1 d . U . . .
C25 C 0.4468(7) 0.4288(5) 0.7020(4) 0.058(3) Uani 1 1 d . U . . .
H25 H 0.423206 0.420788 0.729045 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4214(8) 0.3288(5) 0.4874(4) 0.058(3) Uani 1 1 d . U . . .
C38 C 0.3764(7) 0.2514(5) 0.6849(4) 0.065(3) Uani 1 1 d . U . . .
C3 C 0.6702(6) 0.2532(5) 0.6880(4) 0.059(3) Uani 1 1 d . U . . .
H3 H 0.687605 0.219807 0.686946 0.070 Uiso 1 1 calc R U . . .
C45 C 0.6008(6) 0.2140(5) 0.5420(4) 0.056(3) Uani 1 1 d . U . . .
C12 C 0.6900(7) 0.5078(5) 0.5009(5) 0.070(4) Uani 1 1 d . U . . .
H12 H 0.700224 0.533302 0.478636 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7011(7) 0.4740(5) 0.5767(5) 0.076(4) Uani 1 1 d . U . . .
H10 H 0.720490 0.475510 0.608080 0.091 Uiso 1 1 calc R U . . .
C4 C 0.6577(6) 0.2794(5) 0.6461(4) 0.052(3) Uani 1 1 d . U . . .
H4A H 0.668315 0.264524 0.616826 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6305(6) 0.3262(5) 0.6463(4) 0.057(3) Uani 1 1 d . U . . .
C19 C 0.500000 0.5001(7) 0.750000 0.057(4) Uani 1 2 d S TU P . .
C52 C 0.6898(7) 0.2630(5) 0.4387(5) 0.072(4) Uani 1 1 d . U . . .
H52 H 0.726894 0.251493 0.423268 0.086 Uiso 1 1 calc R U . . .
C39 C 0.4407(9) 0.2468(8) 0.6971(5) 0.107(5) Uani 1 1 d . U . . .
H39 H 0.453682 0.239924 0.729365 0.128 Uiso 1 1 calc R U . . .
C2 C 0.6579(7) 0.2742(6) 0.7314(4) 0.071(4) Uani 1 1 d . U . . .
C40 C 0.4894(8) 0.2517(7) 0.6642(5) 0.101(5) Uani 1 1 d . U . . .
H40 H 0.534157 0.249847 0.674304 0.121 Uiso 1 1 calc R U . . .
C49 C 0.6691(6) 0.2328(5) 0.4774(4) 0.062(3) Uani 1 1 d . U . . .
C24 C 0.4355(7) 0.4000(4) 0.6613(4) 0.056(3) Uani 1 1 d . U . . .
H24 H 0.403001 0.374287 0.659613 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7156(8) 0.5125(6) 0.5459(6) 0.086(4) Uani 1 1 d . U . . .
C16 C 0.6332(7) 0.4653(6) 0.4344(5) 0.076(4) Uani 1 1 d . U . . .
H16 H 0.638039 0.495627 0.416591 0.091 Uiso 1 1 calc R U . . .
C50 C 0.6195(6) 0.2497(5) 0.5066(4) 0.054(3) Uani 1 1 d . U . . .
C34 C 0.4262(10) 0.2792(6) 0.4099(4) 0.085(4) Uani 1 1 d . U . . .
H34 H 0.402940 0.257472 0.388014 0.102 Uiso 1 1 calc R U . . .
C48 C 0.6970(7) 0.1856(6) 0.4827(5) 0.078(4) Uani 1 1 d . U . . .
H48 H 0.729352 0.175693 0.461758 0.094 Uiso 1 1 calc R U . . .
C31 C 0.3917(8) 0.3015(5) 0.4483(4) 0.067(3) Uani 1 1 d . U . . .
C57 C 0.4591(8) 0.4450(5) 0.4479(4) 0.079(4) Uani 1 1 d . U . . .
H57A H 0.415574 0.456841 0.437312 0.119 Uiso 1 1 calc R U . . .
H57B H 0.489905 0.473385 0.447000 0.119 Uiso 1 1 calc R U . . .
H57C H 0.458434 0.432133 0.480547 0.119 Uiso 1 1 calc R U . . .
C46 C 0.6323(7) 0.1667(5) 0.5462(5) 0.074(4) Uani 1 1 d . U . . .
H46 H 0.620042 0.143912 0.570294 0.089 Uiso 1 1 calc R U . . .
C28 C 0.3127(7) 0.3436(5) 0.5145(4) 0.061(3) Uani 1 1 d . U . . .
H28 H 0.285882 0.358898 0.536774 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6796(8) 0.1521(5) 0.5173(5) 0.084(4) Uani 1 1 d . U . . .
C30 C 0.3261(8) 0.2962(6) 0.4453(5) 0.079(4) Uani 1 1 d . U . . .
H30 H 0.307409 0.277005 0.419422 0.095 Uiso 1 1 calc R U . . .
C29 C 0.2844(8) 0.3168(5) 0.4770(5) 0.073(4) Uani 1 1 d . U . . .
C53 C 0.6934(9) 0.3275(7) 0.3807(6) 0.101(5) Uani 1 1 d . U . . .
H53A H 0.704736 0.363558 0.386998 0.121 Uiso 1 1 calc R U . . .
H53B H 0.733364 0.308884 0.373473 0.121 Uiso 1 1 calc R U . . .
C17 C 0.6112(9) 0.4320(6) 0.3571(5) 0.090(4) Uani 1 1 d . U . . .
H17A H 0.596916 0.466979 0.348973 0.108 Uiso 1 1 calc R U . . .
H17B H 0.655876 0.427747 0.346471 0.108 Uiso 1 1 calc R U . . .
C35 C 0.5104(10) 0.2642(6) 0.3580(5) 0.104(5) Uani 1 1 d . U . . .
H35A H 0.550109 0.243518 0.364093 0.124 Uiso 1 1 calc R U . . .
H35B H 0.475885 0.242633 0.342532 0.124 Uiso 1 1 calc R U . . .
C36 C 0.5239(10) 0.3104(7) 0.3276(5) 0.105(5) Uani 1 1 d . U . . .
H36A H 0.483563 0.330855 0.323551 0.126 Uiso 1 1 calc R U . . .
H36B H 0.535043 0.298674 0.295697 0.126 Uiso 1 1 calc R U . . .
C37 C 0.332(2) 0.241(2) 0.7255(19) 0.057(9) Uani 0.463(17) 1 d . U P A 1
H37A H 0.286311 0.244551 0.712966 0.069 Uiso 0.463(17) 1 calc R U P A 1
H37B H 0.338129 0.205033 0.735527 0.069 Uiso 0.463(17) 1 calc R U P A 1
C7 C 0.6291(8) 0.3206(7) 0.7305(5) 0.098(4) Uani 1 1 d . U . . .
H7 H 0.617379 0.335012 0.759797 0.118 Uiso 1 1 calc R U . . .
C6 C 0.6158(8) 0.3485(6) 0.6885(5) 0.093(4) Uani 1 1 d . U . . .
H6 H 0.597235 0.381552 0.689202 0.111 Uiso 1 1 calc R U . . .
C33 C 0.2095(9) 0.3118(7) 0.4723(6) 0.104(6) Uani 1 1 d . U . . .
H33A H 0.190784 0.327205 0.500116 0.156 Uiso 1 1 calc R U . . .
H33B H 0.197587 0.275787 0.470459 0.156 Uiso 1 1 calc R U . . .
H33C H 0.192770 0.329259 0.443411 0.156 Uiso 1 1 calc R U . . .
C18 C 0.5709(9) 0.3982(6) 0.3328(5) 0.093(4) Uani 1 1 d . U . . .
H18A H 0.578862 0.400494 0.298490 0.112 Uiso 1 1 calc R U . . .
H18B H 0.525297 0.408574 0.336624 0.112 Uiso 1 1 calc R U . . .
C51 C 0.7135(10) 0.1005(7) 0.5228(7) 0.133(7) Uani 1 1 d . U . . .
H51A H 0.742881 0.095913 0.496932 0.199 Uiso 1 1 calc R U . . .
H51B H 0.680906 0.073416 0.521516 0.199 Uiso 1 1 calc R U . . .
H51C H 0.738606 0.099289 0.553418 0.199 Uiso 1 1 calc R U . . .
C54 C 0.6458(8) 0.3237(7) 0.3419(6) 0.101(5) Uani 1 1 d . U . . .
H54A H 0.640962 0.287241 0.333616 0.121 Uiso 1 1 calc R U . . .
H54B H 0.663471 0.340847 0.314109 0.121 Uiso 1 1 calc R U . . .
C15 C 0.7589(9) 0.5553(7) 0.5610(8) 0.125(6) Uani 1 1 d . U . . .
H15A H 0.788975 0.562370 0.536138 0.187 Uiso 1 1 calc R U . . .
H15B H 0.783645 0.546242 0.590580 0.187 Uiso 1 1 calc R U . . .
H15C H 0.732571 0.585577 0.566369 0.187 Uiso 1 1 calc R U . . .
F4A F 0.3273(16) 0.3114(9) 0.3124(11) 0.164(9) Uani 0.463(17) 1 d D U P A 1
O8 O 0.3744(7) 0.3926(6) 0.3620(4) 0.139(4) Uani 1 1 d D U . . .
S2A S 0.3487(11) 0.4047(8) 0.3167(6) 0.129(5) Uani 0.463(17) 1 d D U P A 1
O9A O 0.3975(12) 0.3984(14) 0.2840(10) 0.113(9) Uani 0.463(17) 1 d D U P A 1
O10A O 0.3039(18) 0.4470(11) 0.3134(12) 0.148(8) Uani 0.463(17) 1 d D U P A 1
F5A F 0.2478(15) 0.3536(19) 0.3299(13) 0.157(10) Uani 0.463(17) 1 d D U P A 1
F6A F 0.2747(14) 0.3495(12) 0.2612(7) 0.138(8) Uani 0.463(17) 1 d D U P A 1
C56A C 0.3065(13) 0.3632(10) 0.3060(8) 0.141(6) Uani 0.463(17) 1 d D U P A 1
C56B C 0.2829(13) 0.378(2) 0.3124(16) 0.144(6) Uani 0.537(17) 1 d D U P A 2
F6B F 0.2403(16) 0.3807(15) 0.2684(11) 0.183(9) Uani 0.537(17) 1 d . U P A 2
F3A F 0.2546(15) 0.4309(13) 0.3248(10) 0.176(9) Uani 0.537(17) 1 d . U P A 2
F4B F 0.2511(17) 0.3514(16) 0.3458(11) 0.147(9) Uani 0.537(17) 1 d . U P A 2
S2B S 0.3526(10) 0.3816(8) 0.3116(5) 0.125(4) Uani 0.537(17) 1 d D U P A 2
O10B O 0.3670(18) 0.4230(14) 0.2759(10) 0.141(9) Uani 0.537(17) 1 d . U P A 2
O9B O 0.3505(19) 0.3259(15) 0.2907(12) 0.164(9) Uani 0.537(17) 1 d . U P A 2
S1 S 0.1973(11) 0.4249(8) 0.6039(8) 0.461(10) Uani 1 1 d D U . . .
O5 O 0.2665(12) 0.4307(12) 0.6170(12) 0.385(12) Uani 1 1 d D U . . .
C55 C 0.1877(13) 0.3768(9) 0.6279(10) 0.461(11) Uani 1 1 d D U . . .
F1 F 0.2073(18) 0.3284(9) 0.6122(13) 0.451(13) Uani 1 1 d D U . . .
O7 O 0.1482(17) 0.4541(13) 0.6298(14) 0.494(15) Uani 1 1 d D U . . .
O6 O 0.1701(18) 0.4085(15) 0.5560(9) 0.469(14) Uani 1 1 d D U . . .
F3 F 0.1236(15) 0.3602(13) 0.6378(13) 0.448(13) Uani 1 1 d D U . . .
F2 F 0.2213(19) 0.3704(14) 0.6738(11) 0.493(14) Uani 1 1 d D U . . .
C1 C 0.681(3) 0.253(2) 0.7824(18) 0.083(10) Uani 0.537(17) 1 d . U P A 2
H1A H 0.698154 0.217938 0.779113 0.099 Uiso 0.537(17) 1 calc R U P A 2
H1B H 0.715604 0.274439 0.796824 0.099 Uiso 0.537(17) 1 calc R U P A 2
H19 H 0.543(5) 0.524(4) 0.749(3) 0.04(3) Uiso 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
Lu01 Zn1 3.2408(13) . ?
Lu01 N3 2.400(15) . ?
Lu01 O2 2.253(8) . ?
Lu01 O3 2.239(8) . ?
Lu01 N1 2.642(12) . ?
Lu01 O1 2.284(8) . ?
Lu01 O4 2.377(9) . ?
Lu01 N2 2.412(10) . ?
Lu01 N4 2.464(12) . ?
Zn1 N7 2.086(11) . ?
Zn1 N5 2.153(9) . ?
Zn1 O2 2.074(8) . ?
Zn1 N6 2.154(9) . ?
Zn1 O3 2.285(8) . ?
Zn1 O1 2.154(7) . ?
N3 C34 1.31(2) . ?
N3 C35 1.526(16) . ?
C13 C14 1.472(17) . ?
C13 C12 1.391(19) . ?
C13 C16 1.442(19) . ?
N7 C8 1.280(15) . ?
N7 C5 1.482(14) . ?
C9 C8 1.396(17) . ?
C9 C14 1.368(18) . ?
C9 C10 1.429(19) . ?
N5 C44 1.270(13) . ?
N5 C41 1.438(14) . ?
C43 H43 0.9500 . ?
C43 C42 1.397(16) . ?
C43 C38 1.333(16) . ?
O2 C32 1.297(15) . ?
N6 C26 1.281(13) . ?
N6 C23 1.443(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.340(17) . ?
O3 C14 1.326(15) . ?
N1 C36 1.53(2) . ?
N1 C18 1.477(18) . ?
N1 C54 1.507(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.459(15) . ?
O1 C50 1.274(13) . ?
C8 H8 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.453(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.411(15) . ?
C22 C23 1.364(15) . ?
O4 H4 0.8400 . ?
O4 C57 1.444(14) . ?
C21 H21 0.9500 . ?
C21 C20 1.396(16) . ?
C20 C25 1.366(16) . ?
C20 C19 1.518(14) . ?
C23 C24 1.397(15) . ?
N2 C52 1.289(15) . ?
N2 C53 1.507(16) . ?
N4 C16 1.300(18) . ?
N4 C17 1.517(16) . ?
C27 C32 1.409(17) . ?
C27 C28 1.386(17) . ?
C41 C40 1.356(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(15) . ?
C32 C31 1.423(18) . ?
C38 C39 1.36(2) . ?
C38 C37 1.53(6) . ?
C38 C1 1.53(6) 2_656 ?
C3 H3 0.9500 . ?
C3 C4 1.378(15) . ?
C3 C2 1.377(16) . ?
C45 C50 1.437(16) . ?
C45 C46 1.406(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.35(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(19) . ?
C4 H4A 0.9500 . ?
C4 C5 1.351(15) . ?
C5 C6 1.374(17) . ?
C19 H19 1.09(9) . ?
C52 H52 0.9500 . ?
C52 C49 1.432(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(2) . ?
C2 C37 1.50(6) 2_656 ?
C2 C7 1.359(19) . ?
C2 C1 1.59(5) . ?
C40 H40 0.9500 . ?
C49 C50 1.420(16) . ?
C49 C48 1.374(17) . ?
C24 H24 0.9500 . ?
C11 C15 1.48(2) . ?
C16 H16 0.9500 . ?
C34 H34 0.9500 . ?
C34 C31 1.452(19) . ?
C48 H48 0.9500 . ?
C48 C47 1.378(19) . ?
C31 C30 1.355(19) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.360(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(17) . ?
C47 C51 1.53(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.39(2) . ?
C29 C33 1.55(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.43(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.37(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.52(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.406(19) . ?
C6 H6 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F4A C56A 1.439(19) . ?
O8 S2A 1.389(17) . ?
O8 S2B 1.49(2) . ?
S2A O9A 1.411(19) . ?
S2A O10A 1.445(19) . ?
S2A C56A 1.417(19) . ?
F5A C56A 1.439(19) . ?
F6A C56A 1.435(19) . ?
C56B F6B 1.48(4) . ?
C56B F3A 1.55(6) . ?
C56B F4B 1.38(5) . ?
C56B S2B 1.44(2) . ?
S2B O10B 1.52(4) . ?
S2B O9B 1.58(4) . ?
S1 O5 1.460(18) . ?
S1 C55 1.451(17) . ?
S1 O7 1.492(19) . ?
S1 O6 1.495(19) . ?
C55 F1 1.414(19) . ?
C55 F3 1.435(19) . ?
C55 F2 1.442(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

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
N3 Lu01 Zn1 104.0(3) . . ?
N3 Lu01 N1 70.8(4) . . ?
N3 Lu01 N2 98.2(4) . . ?
N3 Lu01 N4 132.0(4) . . ?
O2 Lu01 Zn1 39.4(2) . . ?
O2 Lu01 N3 72.9(4) . . ?
O2 Lu01 N1 138.6(4) . . ?
O2 Lu01 O1 67.1(3) . . ?
O2 Lu01 O4 73.3(3) . . ?
O2 Lu01 N2 136.5(3) . . ?
O2 Lu01 N4 130.9(3) . . ?
O3 Lu01 Zn1 44.8(2) . . ?
O3 Lu01 N3 146.2(4) . . ?
O3 Lu01 O2 73.4(3) . . ?
O3 Lu01 N1 141.2(4) . . ?
O3 Lu01 O1 71.6(3) . . ?
O3 Lu01 O4 91.5(3) . . ?
O3 Lu01 N2 104.3(4) . . ?
O3 Lu01 N4 74.7(3) . . ?
N1 Lu01 Zn1 173.4(3) . . ?
O1 Lu01 Zn1 41.55(18) . . ?
O1 Lu01 N3 92.7(4) . . ?
O1 Lu01 N1 133.2(3) . . ?
O1 Lu01 O4 139.8(3) . . ?
O1 Lu01 N2 71.1(3) . . ?
O1 Lu01 N4 133.2(4) . . ?
O4 Lu01 Zn1 101.23(18) . . ?
O4 Lu01 N3 81.5(4) . . ?
O4 Lu01 N1 82.3(3) . . ?
O4 Lu01 N2 149.1(3) . . ?
O4 Lu01 N4 71.3(4) . . ?
N2 Lu01 Zn1 108.8(2) . . ?
N2 Lu01 N1 68.6(3) . . ?
N2 Lu01 N4 87.2(4) . . ?
N4 Lu01 Zn1 119.3(3) . . ?
N4 Lu01 N1 67.0(4) . . ?
N7 Zn1 Lu01 118.5(3) . . ?
N7 Zn1 N5 98.8(4) . . ?
N7 Zn1 N6 101.6(4) . . ?
N7 Zn1 O3 83.6(4) . . ?
N7 Zn1 O1 101.1(4) . . ?
N5 Zn1 Lu01 119.9(2) . . ?
N5 Zn1 N6 99.4(3) . . ?
N5 Zn1 O3 158.3(3) . . ?
N5 Zn1 O1 85.3(3) . . ?
O2 Zn1 Lu01 43.6(2) . . ?
O2 Zn1 N7 159.5(4) . . ?
O2 Zn1 N5 100.2(3) . . ?
O2 Zn1 N6 83.1(3) . . ?
O2 Zn1 O3 75.9(3) . . ?
O2 Zn1 O1 72.7(3) . . ?
N6 Zn1 Lu01 115.3(2) . . ?
N6 Zn1 O3 101.2(3) . . ?
N6 Zn1 O1 155.8(3) . . ?
O3 Zn1 Lu01 43.7(2) . . ?
O1 Zn1 Lu01 44.7(2) . . ?
O1 Zn1 O3 73.1(3) . . ?
C34 N3 Lu01 131.6(9) . . ?
C34 N3 C35 112.5(14) . . ?
C35 N3 Lu01 114.1(11) . . ?
C12 C13 C14 117.6(13) . . ?
C12 C13 C16 117.6(13) . . ?
C16 C13 C14 124.5(14) . . ?
C8 N7 Zn1 126.1(9) . . ?
C8 N7 C5 112.6(11) . . ?
C5 N7 Zn1 120.4(9) . . ?
C8 C9 C10 116.2(13) . . ?
C14 C9 C8 126.3(13) . . ?
C14 C9 C10 117.3(12) . . ?
C44 N5 Zn1 122.6(8) . . ?
C44 N5 C41 115.5(10) . . ?
C41 N5 Zn1 121.0(7) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C38 C43 C42 120.0(12) . . ?
Zn1 O2 Lu01 96.9(4) . . ?
C32 O2 Lu01 136.6(7) . . ?
C32 O2 Zn1 126.5(7) . . ?
C26 N6 Zn1 121.8(7) . . ?
C26 N6 C23 115.8(9) . . ?
C23 N6 Zn1 121.2(7) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 C43 123.2(11) . . ?
C41 C42 H42 118.4 . . ?
Lu01 O3 Zn1 91.5(3) . . ?
C14 O3 Lu01 139.7(7) . . ?
C14 O3 Zn1 126.1(7) . . ?
C36 N1 Lu01 104.9(8) . . ?
C18 N1 Lu01 104.3(8) . . ?
C18 N1 C36 112.7(12) . . ?
C18 N1 C54 113.8(14) . . ?
C54 N1 Lu01 106.5(8) . . ?
C54 N1 C36 113.6(13) . . ?
N6 C26 H26 114.8 . . ?
N6 C26 C27 130.4(11) . . ?
C27 C26 H26 114.8 . . ?
Zn1 O1 Lu01 93.8(3) . . ?
C50 O1 Lu01 137.5(7) . . ?
C50 O1 Zn1 128.2(7) . . ?
N7 C8 C9 130.7(13) . . ?
N7 C8 H8 114.6 . . ?
C9 C8 H8 114.6 . . ?
N5 C44 H44 114.8 . . ?
N5 C44 C45 130.3(11) . . ?
C45 C44 H44 114.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.9(10) . . ?
Lu01 O4 H4 118.8 . . ?
C57 O4 Lu01 121.8(7) . . ?
C57 O4 H4 109.5 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.9(11) . . ?
C20 C21 H21 120.0 . . ?
C21 C20 C19 119.7(10) . . ?
C25 C20 C21 118.0(10) . . ?
C25 C20 C19 122.2(10) . . ?
C22 C23 N6 118.1(9) . . ?
C22 C23 C24 120.9(10) . . ?
C24 C23 N6 121.0(10) . . ?
C52 N2 Lu01 132.7(9) . . ?
C52 N2 C53 115.0(11) . . ?
C53 N2 Lu01 111.7(8) . . ?
C16 N4 Lu01 128.9(8) . . ?
C16 N4 C17 114.0(12) . . ?
C17 N4 Lu01 116.6(11) . . ?
C32 C27 C26 120.5(12) . . ?
C28 C27 C26 118.2(11) . . ?
C28 C27 C32 121.3(11) . . ?
C9 C14 C13 119.3(14) . . ?
O3 C14 C13 118.2(12) . . ?
O3 C14 C9 122.5(11) . . ?
C42 C41 N5 121.0(10) . . ?
C42 C41 C40 117.9(12) . . ?
C40 C41 N5 121.1(13) . . ?
C20 C25 H25 118.3 . . ?
C20 C25 C24 123.4(11) . . ?
C24 C25 H25 118.3 . . ?
O2 C32 C27 122.4(11) . . ?
O2 C32 C31 120.8(12) . . ?
C27 C32 C31 116.8(13) . . ?
C43 C38 C39 117.2(12) . . ?
C43 C38 C37 128(2) . . ?
C43 C38 C1 114(2) . 2_656 ?
C39 C38 C37 114(2) . . ?
C39 C38 C1 129(2) . 2_656 ?
C37 C38 C1 17(3) . 2_656 ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(12) . . ?
C50 C45 C44 124.1(10) . . ?
C46 C45 C44 116.2(11) . . ?
C46 C45 C50 119.8(11) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 C13 124.6(13) . . ?
C11 C12 H12 117.7 . . ?
C9 C10 H10 117.4 . . ?
C11 C10 C9 125.1(14) . . ?
C11 C10 H10 117.4 . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 N7 120.4(10) . . ?
C4 C5 C6 120.4(11) . . ?
C6 C5 N7 119.1(11) . . ?
C20 C19 C20 112.7(14) 2_656 . ?
C20 C19 H19 106(5) 2_656 . ?
C20 C19 H19 112(5) . . ?
N2 C52 H52 116.9 . . ?
N2 C52 C49 126.1(11) . . ?
C49 C52 H52 116.9 . . ?
C38 C39 H39 118.3 . . ?
C38 C39 C40 123.3(14) . . ?
C40 C39 H39 118.3 . . ?
C3 C2 C37 117(2) . 2_656 ?
C3 C2 C1 127(2) . . ?
C7 C2 C3 116.6(11) . . ?
C7 C2 C37 125(2) . 2_656 ?
C7 C2 C1 116(2) . . ?
C41 C40 C39 118.3(15) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C50 C49 C52 121.5(11) . . ?
C48 C49 C52 116.3(11) . . ?
C48 C49 C50 122.0(12) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.8(11) . . ?
C25 C24 H24 121.1 . . ?
C12 C11 C10 115.9(15) . . ?
C12 C11 C15 122.3(15) . . ?
C10 C11 C15 121.8(16) . . ?
C13 C16 H16 116.6 . . ?
N4 C16 C13 126.8(13) . . ?
N4 C16 H16 116.6 . . ?
O1 C50 C45 122.0(10) . . ?
O1 C50 C49 122.7(11) . . ?
C49 C50 C45 115.3(10) . . ?
N3 C34 H34 118.4 . . ?
N3 C34 C31 123.3(14) . . ?
C31 C34 H34 118.4 . . ?
C49 C48 H48 119.0 . . ?
C49 C48 C47 122.1(12) . . ?
C47 C48 H48 119.0 . . ?
C32 C31 C34 124.9(15) . . ?
C30 C31 C32 118.9(13) . . ?
C30 C31 C34 116.2(14) . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.9(13) . . ?
C47 C46 H46 118.6 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(13) . . ?
C29 C28 H28 119.2 . . ?
C48 C47 C51 120.2(14) . . ?
C46 C47 C48 117.9(12) . . ?
C46 C47 C51 122.0(14) . . ?
C31 C30 H30 117.5 . . ?
C31 C30 C29 124.9(13) . . ?
C29 C30 H30 117.5 . . ?
C28 C29 C30 116.4(14) . . ?
C28 C29 C33 119.3(14) . . ?
C30 C29 C33 124.4(13) . . ?
N2 C53 H53A 110.5 . . ?
N2 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 N2 106.0(15) . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
N4 C17 H17A 108.8 . . ?
N4 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 N4 113.6(14) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N3 C35 H35A 111.1 . . ?
N3 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C36 C35 N3 103.2(12) . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
N1 C36 H36A 108.6 . . ?
N1 C36 H36B 108.6 . . ?
C35 C36 N1 114.5(14) . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C2 C37 C38 116(3) 2_656 . ?
C2 C37 H37A 108.3 2_656 . ?
C2 C37 H37B 108.3 2_656 . ?
H37A C37 H37B 107.4 . . ?
C2 C7 H7 118.4 . . ?
C2 C7 C6 123.2(13) . . ?
C6 C7 H7 118.4 . . ?
C5 C6 C7 117.5(13) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C18 H18A 108.6 . . ?
N1 C18 H18B 108.6 . . ?
C17 C18 N1 114.7(14) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C54 H54A 107.7 . . ?
N1 C54 H54B 107.7 . . ?
C53 C54 N1 118.6(13) . . ?
C53 C54 H54A 107.7 . . ?
C53 C54 H54B 107.7 . . ?
H54A C54 H54B 107.1 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 S2A O9A 109(2) . . ?
O8 S2A O10A 116(2) . . ?
O8 S2A C56A 102.5(15) . . ?
O9A S2A O10A 122(3) . . ?
O9A S2A C56A 102.9(18) . . ?
C56A S2A O10A 101.3(17) . . ?
F4A C56A F5A 92(2) . . ?
S2A C56A F4A 122(2) . . ?
S2A C56A F5A 124(2) . . ?
S2A C56A F6A 129(2) . . ?
F6A C56A F4A 89(2) . . ?
F6A C56A F5A 91(2) . . ?
F6B C56B F3A 86(3) . . ?
F4B C56B F6B 108(3) . . ?
F4B C56B F3A 96(3) . . ?
F4B C56B S2B 124(4) . . ?
S2B C56B F6B 122(3) . . ?
S2B C56B F3A 110(4) . . ?
O8 S2B O10B 115(2) . . ?
O8 S2B O9B 122(2) . . ?
C56B S2B O8 104(2) . . ?
C56B S2B O10B 107(3) . . ?
C56B S2B O9B 87(3) . . ?
O10B S2B O9B 115(2) . . ?
O5 S1 O7 120.2(19) . . ?
O5 S1 O6 125(2) . . ?
C55 S1 O5 97.5(14) . . ?
C55 S1 O7 96.3(15) . . ?
C55 S1 O6 96.5(14) . . ?
O7 S1 O6 111.1(18) . . ?
F1 C55 S1 126(2) . . ?
F1 C55 F3 93.9(19) . . ?
F1 C55 F2 92.5(19) . . ?
F3 C55 S1 120.5(19) . . ?
F3 C55 F2 101(2) . . ?
F2 C55 S1 116.6(18) . . ?
C38 C1 C2 111(3) 2_656 . ?
C38 C1 H1A 109.5 2_656 . ?
C38 C1 H1B 109.5 2_656 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?

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
Lu01 N3 C34 C31 -10(2) . . . . ?
Lu01 N3 C35 C36 -55.0(15) . . . . ?
Lu01 O2 C32 C27 -144.8(9) . . . . ?
Lu01 O2 C32 C31 32.9(18) . . . . ?
Lu01 O3 C14 C13 34.4(17) . . . . ?
Lu01 O3 C14 C9 -145.3(10) . . . . ?
Lu01 N1 C36 C35 -39.6(14) . . . . ?
Lu01 N1 C18 C17 54.8(15) . . . . ?
Lu01 N1 C54 C53 -22.8(19) . . . . ?
Lu01 O1 C50 C45 -145.2(10) . . . . ?
Lu01 O1 C50 C49 34(2) . . . . ?
Lu01 N2 C52 C49 -8(2) . . . . ?
Lu01 N2 C53 C54 -58.7(15) . . . . ?
Lu01 N4 C16 C13 19(2) . . . . ?
Lu01 N4 C17 C18 12.7(16) . . . . ?
Zn1 N7 C8 C9 -10.7(19) . . . . ?
Zn1 N7 C5 C4 76.2(14) . . . . ?
Zn1 N7 C5 C6 -107.0(14) . . . . ?
Zn1 N5 C44 C45 -10.9(17) . . . . ?
Zn1 N5 C41 C42 78.3(14) . . . . ?
Zn1 N5 C41 C40 -103.2(14) . . . . ?
Zn1 O2 C32 C27 38.5(16) . . . . ?
Zn1 O2 C32 C31 -143.8(9) . . . . ?
Zn1 N6 C26 C27 -10.2(15) . . . . ?
Zn1 N6 C23 C22 62.9(11) . . . . ?
Zn1 N6 C23 C24 -119.0(10) . . . . ?
Zn1 O3 C14 C13 -169.9(7) . . . . ?
Zn1 O3 C14 C9 10.4(16) . . . . ?
Zn1 O1 C50 C45 24.1(18) . . . . ?
Zn1 O1 C50 C49 -157.2(9) . . . . ?
N3 C34 C31 C32 -9(2) . . . . ?
N3 C34 C31 C30 169.4(14) . . . . ?
N3 C35 C36 N1 63.3(18) . . . . ?
C13 C12 C11 C10 2(2) . . . . ?
C13 C12 C11 C15 179.6(15) . . . . ?
N7 C5 C6 C7 -177.7(14) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C9 C10 C11 C15 178.9(15) . . . . ?
N5 C44 C45 C50 -7(2) . . . . ?
N5 C44 C45 C46 173.3(13) . . . . ?
N5 C41 C40 C39 -178.6(15) . . . . ?
C43 C42 C41 N5 -179.7(11) . . . . ?
C43 C42 C41 C40 2(2) . . . . ?
C43 C38 C39 C40 4(3) . . . . ?
C43 C38 C37 C2 -130(2) . . . 2_656 ?
O2 C32 C31 C34 0(2) . . . . ?
O2 C32 C31 C30 -178.1(12) . . . . ?
N6 C26 C27 C32 -10.5(18) . . . . ?
N6 C26 C27 C28 170.3(11) . . . . ?
N6 C23 C24 C25 179.6(10) . . . . ?
C42 C43 C38 C39 -2(2) . . . . ?
C42 C43 C38 C37 -173(3) . . . . ?
C42 C43 C38 C1 175(2) . . . 2_656 ?
C42 C41 C40 C39 0(2) . . . . ?
C26 N6 C23 C22 -129.7(11) . . . . ?
C26 N6 C23 C24 48.4(14) . . . . ?
C26 C27 C32 O2 -3.4(17) . . . . ?
C26 C27 C32 C31 178.7(10) . . . . ?
C26 C27 C28 C29 -177.9(11) . . . . ?
C8 N7 C5 C4 -113.6(14) . . . . ?
C8 N7 C5 C6 63.2(17) . . . . ?
C8 C9 C14 C13 -170.9(12) . . . . ?
C8 C9 C14 O3 9(2) . . . . ?
C8 C9 C10 C11 175.3(14) . . . . ?
C44 N5 C41 C42 -112.1(13) . . . . ?
C44 N5 C41 C40 66.4(17) . . . . ?
C44 C45 C50 O1 0(2) . . . . ?
C44 C45 C50 C49 -178.9(12) . . . . ?
C44 C45 C46 C47 178.7(14) . . . . ?
C22 C21 C20 C25 0.6(17) . . . . ?
C22 C21 C20 C19 179.2(10) . . . . ?
C22 C23 C24 C25 -2.3(17) . . . . ?
C21 C22 C23 N6 178.0(10) . . . . ?
C21 C22 C23 C24 -0.1(17) . . . . ?
C21 C20 C25 C24 -3.3(19) . . . . ?
C21 C20 C19 C20 -129.6(12) . . . 2_656 ?
C20 C25 C24 C23 4.1(19) . . . . ?
C23 N6 C26 C27 -177.6(10) . . . . ?
C23 C22 C21 C20 1.0(17) . . . . ?
N2 C52 C49 C50 -8(2) . . . . ?
N2 C52 C49 C48 168.2(15) . . . . ?
N2 C53 C54 N1 54(2) . . . . ?
N4 C17 C18 N1 -47.8(18) . . . . ?
C27 C32 C31 C34 178.4(12) . . . . ?
C27 C32 C31 C30 -0.3(18) . . . . ?
C27 C28 C29 C30 -1.2(19) . . . . ?
C27 C28 C29 C33 179.4(12) . . . . ?
C14 C13 C12 C11 2(2) . . . . ?
C14 C13 C16 N4 -14(2) . . . . ?
C14 C9 C8 N7 -10(2) . . . . ?
C14 C9 C10 C11 1(2) . . . . ?
C41 N5 C44 C45 179.6(12) . . . . ?
C25 C20 C19 C20 49.0(9) . . . 2_656 ?
C32 C27 C28 C29 2.9(19) . . . . ?
C32 C31 C30 C29 2(2) . . . . ?
C38 C43 C42 C41 -0.5(19) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C3 C4 C5 N7 177.7(12) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C2 C7 C6 -4(3) . . . . ?
C3 C2 C1 C38 -132(3) . . . 2_656 ?
C45 C46 C47 C48 0(2) . . . . ?
C45 C46 C47 C51 179.6(16) . . . . ?
C12 C13 C14 C9 -4.1(18) . . . . ?
C12 C13 C14 O3 176.1(11) . . . . ?
C12 C13 C16 N4 159.2(14) . . . . ?
C10 C9 C8 N7 176.2(13) . . . . ?
C10 C9 C14 C13 2.8(18) . . . . ?
C10 C9 C14 O3 -177.5(11) . . . . ?
C4 C3 C2 C37 175(2) . . . 2_656 ?
C4 C3 C2 C7 4(2) . . . . ?
C4 C3 C2 C1 -169(3) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 N7 C8 C9 179.8(12) . . . . ?
C19 C20 C25 C24 178.2(11) . . . . ?
C52 N2 C53 C54 113.7(15) . . . . ?
C52 C49 C50 O1 -3(2) . . . . ?
C52 C49 C50 C45 176.1(13) . . . . ?
C52 C49 C48 C47 -177.6(15) . . . . ?
C39 C38 C37 C2 59(4) . . . 2_656 ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C7 C6 C5 3(3) . . . . ?
C49 C48 C47 C46 1(2) . . . . ?
C49 C48 C47 C51 -178.1(16) . . . . ?
C16 C13 C14 C9 169.2(12) . . . . ?
C16 C13 C14 O3 -10.6(18) . . . . ?
C16 C13 C12 C11 -172.0(13) . . . . ?
C16 N4 C17 C18 -159.7(14) . . . . ?
C50 C45 C46 C47 -1(2) . . . . ?
C50 C49 C48 C47 -1(2) . . . . ?
C34 N3 C35 C36 111.4(16) . . . . ?
C34 C31 C30 C29 -176.8(13) . . . . ?
C48 C49 C50 O1 -178.6(13) . . . . ?
C48 C49 C50 C45 0.2(19) . . . . ?
C31 C30 C29 C28 -1(2) . . . . ?
C31 C30 C29 C33 178.2(14) . . . . ?
C46 C45 C50 O1 -180.0(12) . . . . ?
C46 C45 C50 C49 1.2(18) . . . . ?
C28 C27 C32 O2 175.8(11) . . . . ?
C28 C27 C32 C31 -2.0(17) . . . . ?
C53 N2 C52 C49 -178.0(15) . . . . ?
C17 N4 C16 C13 -169.6(13) . . . . ?
C35 N3 C34 C31 -173.8(13) . . . . ?
C36 N1 C18 C17 167.9(13) . . . . ?
C36 N1 C54 C53 -137.8(16) . . . . ?
C37 C38 C39 C40 176(3) . . . . ?
C37 C2 C7 C6 -174(3) 2_656 . . . ?
C7 C2 C1 C38 55(4) . . . 2_656 ?
C18 N1 C36 C35 -152.4(13) . . . . ?
C18 N1 C54 C53 91.5(18) . . . . ?
C54 N1 C36 C35 76.3(16) . . . . ?
C54 N1 C18 C17 -60.9(17) . . . . ?
O8 S2A C56A F4A -49(3) . . . . ?
O8 S2A C56A F5A 68(3) . . . . ?
O8 S2A C56A F6A -168(3) . . . . ?
O9A S2A C56A F4A 64(3) . . . . ?
O9A S2A C56A F5A -179(3) . . . . ?
O9A S2A C56A F6A -55(3) . . . . ?
O10A S2A C56A F4A -170(3) . . . . ?
O10A S2A C56A F5A -53(3) . . . . ?
O10A S2A C56A F6A 71(3) . . . . ?
F6B C56B S2B O8 164(4) . . . . ?
F6B C56B S2B O10B 42(6) . . . . ?
F6B C56B S2B O9B -73(5) . . . . ?
F3A C56B S2B O8 66(3) . . . . ?
F3A C56B S2B O10B -57(4) . . . . ?
F3A C56B S2B O9B -172(3) . . . . ?
F4B C56B S2B O8 -46(6) . . . . ?
F4B C56B S2B O10B -169(4) . . . . ?
F4B C56B S2B O9B 76(5) . . . . ?
O5 S1 C55 F1 -76(3) . . . . ?
O5 S1 C55 F3 162(3) . . . . ?
O5 S1 C55 F2 40(3) . . . . ?
O7 S1 C55 F1 163(3) . . . . ?
O7 S1 C55 F3 41(3) . . . . ?
O7 S1 C55 F2 -82(3) . . . . ?
O6 S1 C55 F1 50(3) . . . . ?
O6 S1 C55 F3 -72(3) . . . . ?
O6 S1 C55 F2 166(3) . . . . ?
C1 C38 C39 C40 -173(3) 2_656 . . . ?
C1 C2 C7 C6 170(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.050 2651.6 265.3 ?
2 0.500 0.000 -0.481 2651.6 265.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_mo_3b_LuZn          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alert is caused by the fact that crystal is very small and 
there is no useful diffraction data at high angle
;
_vrf_PLAT260_mo_3b_LuZn          
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.462 Check 
RESPONSE: This alert is caused by highly disorder of counteranion.
;
_vrf_PLAT910_mo_3b_LuZn          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: The missing reflections are likely overexposed and were omitted
                  during the refinement and integration.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a_DyCo
_audit_block_doi                 10.5517/ccdc.csd.cc2fr0bk
_database_code_depnum_ccdc_archive 'CCDC 2256438'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01139A 2023
loop_
_audit_author_name
_audit_author_address
'Zhi Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_3a_DyCo             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alert is caused by the fact that crystal is very small and there is no useful diffraction data at high angle
;
_vrf_PLAT420_3a_DyCo             
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check
RESPONSE: The acceptor of hydrogen bond is diordered solvent, which was squeezed  by platon.
;
_vrf_PLAT910_3a_DyCo             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: The missing reflections are likely overexposed and were omitted during the refinement and integration.
;
# Added during the CSD deposition process: Friday 14 April 2023 12:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H83 Co2 Dy2 F9 N15 O16 S3'
_chemical_formula_weight         2184.62

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   35.900(4)
_cell_length_b                   25.827(3)
_cell_length_c                   26.793(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.682(3)
_cell_angle_gamma                90
_cell_volume                     20671(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.88

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             8744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99570
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         20.866
_diffrn_reflns_theta_full        20.866
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10829
_reflns_number_gt                9064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+341.8725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10829
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.088
_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
DY1 Dy 0.83165(2) 0.46458(2) 1.01444(2) 0.03758(16) Uani 1 1 d . . . . .
CO1 Co 0.78122(5) 0.44158(5) 0.87237(6) 0.0450(3) Uani 1 1 d . . . . .
DY2 Dy 0.65408(2) 0.40927(2) 0.50059(2) 0.03947(17) Uani 1 1 d . . . . .
CO2 Co 0.69454(5) 0.42620(5) 0.64299(6) 0.0458(3) Uani 1 1 d . . . . .
S1 S 0.63732(9) 0.26919(10) 0.49729(12) 0.0512(7) Uani 1 1 d . . . . .
S2 S 0.81469(12) 0.66481(11) 0.71331(14) 0.0704(9) Uani 1 1 d . U . . .
S3 S 0.42240(13) 0.38141(18) 0.30663(14) 0.1016(13) Uani 1 1 d D U . . .
F1 F 0.5861(3) 0.1890(3) 0.4639(5) 0.123(3) Uani 1 1 d . . . . .
F2 F 0.5574(3) 0.2582(3) 0.4719(5) 0.133(4) Uani 1 1 d . . . . .
F3 F 0.5637(3) 0.2484(3) 0.3958(4) 0.121(3) Uani 1 1 d . . . . .
F4 F 0.7511(5) 0.6545(5) 0.7295(6) 0.178(5) Uani 1 1 d . U . . .
F5 F 0.7422(3) 0.6145(3) 0.6543(4) 0.101(2) Uani 1 1 d . . . . .
F6 F 0.7348(3) 0.6975(3) 0.6530(5) 0.138(4) Uani 1 1 d . . . . .
F7 F 0.4836(5) 0.3188(7) 0.3769(7) 0.150(5) Uani 0.602(10) 1 d D U P A 1
F7' F 0.3584(5) 0.3023(9) 0.3108(8) 0.129(5) Uani 0.398(10) 1 d D U P A 2
F8 F 0.4295(6) 0.2751(7) 0.3196(8) 0.147(5) Uani 0.602(10) 1 d D U P A 1
F8' F 0.4087(8) 0.2883(13) 0.2909(10) 0.157(6) Uani 0.398(10) 1 d D U P A 2
F9 F 0.4226(4) 0.3201(5) 0.3734(5) 0.175(3) Uani 1 1 d D U . . .
O1 O 0.9033(2) 0.4975(3) 1.0404(3) 0.0629(19) Uani 1 1 d . . . . .
H1A H 0.925302 0.479050 1.066146 0.075 Uiso 1 1 d R U . . .
H1B H 0.911982 0.514719 1.021607 0.075 Uiso 1 1 d R U . . .
O2 O 0.7712(2) 0.4128(2) 0.9410(3) 0.0399(15) Uani 1 1 d . . . . .
O3 O 0.8461(2) 0.4271(2) 0.9506(3) 0.0458(16) Uani 1 1 d . . . . .
O4 O 0.7891(2) 0.5101(2) 0.9267(2) 0.0366(14) Uani 1 1 d . . . . .
O5 O 0.6383(2) 0.3887(2) 0.5696(3) 0.0409(15) Uani 1 1 d . . . . .
O6 O 0.7214(2) 0.3965(2) 0.5892(3) 0.0419(16) Uani 1 1 d . . . . .
O7 O 0.6688(2) 0.4790(2) 0.5652(3) 0.0431(16) Uani 1 1 d . . . . .
O8 O 0.6268(2) 0.3225(2) 0.4794(3) 0.0438(16) Uani 1 1 d . . . . .
O9 O 0.6622(3) 0.2435(3) 0.4770(3) 0.065(2) Uani 1 1 d . . . . .
O10 O 0.6533(3) 0.2591(3) 0.5596(3) 0.077(2) Uani 1 1 d . . . . .
O11 O 0.8369(4) 0.6187(3) 0.7525(4) 0.109(3) Uani 1 1 d . . . . .
O12 O 0.8283(3) 0.7126(3) 0.7466(5) 0.104(3) Uani 1 1 d . . . . .
O13 O 0.8147(3) 0.6657(3) 0.6606(4) 0.085(3) Uani 1 1 d . . . . .
O14 O 0.3776(3) 0.3932(4) 0.2668(4) 0.101(2) Uani 1 1 d . U . . .
O15 O 0.4499(4) 0.3782(5) 0.2828(5) 0.139(3) Uani 1 1 d . U . . .
O16 O 0.4398(4) 0.4068(8) 0.3624(6) 0.225(10) Uani 1 1 d . . . . .
N1 N 0.8711(3) 0.4739(3) 1.1298(3) 0.0430(19) Uani 1 1 d . . . . .
N2 N 0.7815(3) 0.4451(3) 1.0460(3) 0.0414(19) Uani 1 1 d . . . . .
N3 N 0.8782(3) 0.3878(3) 1.0673(3) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.8348(3) 0.5579(3) 1.0423(3) 0.0416(19) Uani 1 1 d . . . . .
N5 N 0.7600(3) 0.3626(3) 0.8354(3) 0.0380(18) Uani 1 1 d . . . . .
N6 N 0.8267(3) 0.4621(3) 0.8402(3) 0.0371(18) Uani 1 1 d . . . . .
N7 N 0.7166(2) 0.4784(3) 0.8082(3) 0.0336(18) Uani 1 1 d . . . . .
N8 N 0.6946(3) 0.3498(3) 0.6887(3) 0.0414(19) Uani 1 1 d . . . . .
N9 N 0.7642(3) 0.4516(3) 0.7004(3) 0.0356(18) Uani 1 1 d . . . . .
N10 N 0.6578(2) 0.4814(3) 0.6659(3) 0.0381(18) Uani 1 1 d . . . . .
N11 N 0.6159(3) 0.4037(3) 0.3853(3) 0.048(2) Uani 1 1 d . . . . .
N12 N 0.5736(3) 0.4191(3) 0.4503(3) 0.048(2) Uani 1 1 d . . . . .
N13 N 0.7021(3) 0.3604(3) 0.4756(3) 0.0400(19) Uani 1 1 d . . . . .
N14 N 0.6651(3) 0.4880(3) 0.4592(3) 0.047(2) Uani 1 1 d . . . . .
N15 N 0.6053(6) 0.0707(8) 0.5461(9) 0.158(7) Uani 1 1 d . . . . .
C1 C 0.8380(3) 0.4705(4) 1.1477(4) 0.047(3) Uani 1 1 d . . . . .
H1C H 0.840537 0.436005 1.165377 0.057 Uiso 1 1 calc R U . . .
H1D H 0.845873 0.496783 1.178991 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7904(4) 0.4788(4) 1.0965(4) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.769784 0.469871 1.108816 0.059 Uiso 1 1 calc R U . . .
H2B H 0.785546 0.515584 1.083872 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7562(3) 0.4057(4) 1.0348(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.745401 0.401557 1.059893 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7420(3) 0.3667(3) 0.9883(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.7180(3) 0.3243(3) 0.9884(4) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.712490 0.322087 1.019137 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7020(3) 0.2854(3) 0.9459(4) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.7099(3) 0.2906(3) 0.9014(4) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.698545 0.264631 0.871223 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7338(3) 0.3322(3) 0.8979(4) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.7497(3) 0.3723(3) 0.9421(4) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.6759(4) 0.2402(4) 0.9472(5) 0.058(3) Uani 1 1 d . . . . .
H10A H 0.680636 0.209761 0.929558 0.086 Uiso 1 1 calc R U . . .
H10B H 0.643964 0.248817 0.924184 0.086 Uiso 1 1 calc R U . . .
H10C H 0.686197 0.232654 0.988847 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7421(3) 0.3285(3) 0.8505(4) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.733143 0.297152 0.828187 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7689(3) 0.3493(3) 0.7890(4) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.796905 0.328779 0.809025 0.053 Uiso 1 1 calc R U . . .
H12B H 0.775142 0.382104 0.775838 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7347(4) 0.3202(3) 0.7332(4) 0.047(3) Uani 1 1 d . . . . .
H13A H 0.749493 0.307279 0.713493 0.057 Uiso 1 1 calc R U . . .
H13B H 0.724933 0.289589 0.745313 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6575(4) 0.3273(4) 0.6708(4) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.659277 0.297197 0.692326 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6130(4) 0.3422(4) 0.6215(5) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.5765(5) 0.3227(4) 0.6218(6) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.582294 0.302887 0.655269 0.083 Uiso 1 1 calc R U . . .
C17 C 0.5328(4) 0.3314(5) 0.5755(6) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.5254(4) 0.3573(4) 0.5243(5) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.495632 0.361412 0.490302 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5611(4) 0.3771(4) 0.5226(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.6052(3) 0.3708(4) 0.5711(4) 0.045(2) Uani 1 1 d . . . . .
C21 C 0.4933(5) 0.3126(7) 0.5789(7) 0.111(5) Uani 1 1 d . . . . .
H21A H 0.471340 0.294611 0.541637 0.167 Uiso 1 1 calc R U . . .
H21B H 0.479041 0.342384 0.584419 0.167 Uiso 1 1 calc R U . . .
H21C H 0.504523 0.288775 0.612848 0.167 Uiso 1 1 calc R U . . .
C22 C 0.5483(4) 0.4016(4) 0.4658(5) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.517097 0.404952 0.436807 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5523(4) 0.4379(4) 0.3875(5) 0.062(3) Uani 1 1 d . . . . .
H23A H 0.562411 0.473475 0.387304 0.074 Uiso 1 1 calc R U . . .
H23B H 0.519297 0.438067 0.366396 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5663(4) 0.4010(4) 0.3566(4) 0.056(3) Uani 1 1 d . . . . .
H24A H 0.557800 0.365193 0.359408 0.068 Uiso 1 1 calc R U . . .
H24B H 0.550591 0.410199 0.313650 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9056(4) 0.4333(4) 1.1595(4) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.915284 0.430037 1.201946 0.066 Uiso 1 1 calc R U . . .
H25B H 0.931949 0.442981 1.158831 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8871(3) 0.3820(4) 1.1278(4) 0.047(3) Uani 1 1 d . . . . .
H26A H 0.909132 0.353989 1.150002 0.057 Uiso 1 1 calc R U . . .
H26B H 0.859182 0.373396 1.125116 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8997(3) 0.3577(4) 1.0534(4) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.916866 0.330956 1.081145 0.057 Uiso 1 1 calc R U . . .
C28 C 0.9005(3) 0.3601(4) 0.9992(4) 0.043(2) Uani 1 1 d . . . . .
C29 C 0.9302(4) 0.3263(4) 0.9977(5) 0.055(3) Uani 1 1 d . . . . .
H29 H 0.945841 0.301479 1.028805 0.066 Uiso 1 1 calc R U . . .
C30 C 0.9375(4) 0.3279(4) 0.9525(5) 0.062(3) Uani 1 1 d . . . . .
C31 C 0.9140(3) 0.3639(4) 0.9076(5) 0.055(3) Uani 1 1 d . . . . .
H31 H 0.919136 0.365770 0.876421 0.066 Uiso 1 1 calc R U . . .
C32 C 0.8834(3) 0.3971(4) 0.9059(4) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.8756(3) 0.3954(3) 0.9524(4) 0.043(2) Uani 1 1 d . . . . .
C34 C 0.9716(5) 0.2907(6) 0.9531(6) 0.107(5) Uani 1 1 d . . . . .
H34A H 0.966869 0.290445 0.913345 0.161 Uiso 1 1 calc R U . . .
H34B H 0.967380 0.255662 0.963153 0.161 Uiso 1 1 calc R U . . .
H34C H 1.002095 0.302451 0.983008 0.161 Uiso 1 1 calc R U . . .
C35 C 0.8635(3) 0.4375(3) 0.8601(4) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.879735 0.446733 0.842901 0.051 Uiso 1 1 calc R U . . .
C36 C 0.8168(3) 0.5045(3) 0.7972(4) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.840776 0.505909 0.789581 0.052 Uiso 1 1 calc R U . . .
H36B H 0.816866 0.537863 0.815472 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7725(3) 0.4979(3) 0.7386(4) 0.037(2) Uani 1 1 d . . . . .
H37A H 0.749082 0.498173 0.747403 0.044 Uiso 1 1 calc R U . . .
H37B H 0.767596 0.528949 0.714065 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7976(4) 0.4275(3) 0.7072(4) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.826402 0.438806 0.739002 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7964(3) 0.3838(3) 0.6711(4) 0.038(2) Uani 1 1 d . . . . .
C40 C 0.8365(3) 0.3564(4) 0.6949(4) 0.047(3) Uani 1 1 d . . . . .
H40 H 0.860886 0.364288 0.734435 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8423(4) 0.3181(4) 0.6634(5) 0.049(3) Uani 1 1 d . . . . .
C42 C 0.8072(4) 0.3123(3) 0.6038(4) 0.045(3) Uani 1 1 d . . . . .
H42 H 0.810736 0.287929 0.580165 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7671(3) 0.3396(3) 0.5763(4) 0.039(2) Uani 1 1 d . . . . .
C44 C 0.7603(3) 0.3741(3) 0.6121(4) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.8858(5) 0.2895(5) 0.6888(6) 0.093(5) Uani 1 1 d . . . . .
H45A H 0.894422 0.290429 0.660015 0.139 Uiso 1 1 calc R U . . .
H45B H 0.882060 0.253479 0.696753 0.139 Uiso 1 1 calc R U . . .
H45C H 0.909099 0.306053 0.726356 0.139 Uiso 1 1 calc R U . . .
C46 C 0.7366(4) 0.3350(4) 0.5107(5) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.744216 0.309102 0.492612 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6822(3) 0.3498(4) 0.4109(4) 0.048(3) Uani 1 1 d . . . . .
H47A H 0.690897 0.314649 0.406468 0.057 Uiso 1 1 calc R U . . .
H47B H 0.694208 0.374905 0.395388 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6322(4) 0.3537(4) 0.3747(4) 0.049(3) Uani 1 1 d . . . . .
H48A H 0.619972 0.324303 0.384970 0.058 Uiso 1 1 calc R U . . .
H48B H 0.620748 0.350954 0.331648 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8931(3) 0.5255(4) 1.1445(4) 0.051(3) Uani 1 1 d . . . . .
H49A H 0.917302 0.524849 1.137335 0.061 Uiso 1 1 calc R U . . .
H49B H 0.906802 0.532845 1.187596 0.061 Uiso 1 1 calc R U . . .
C50 C 0.8606(4) 0.5684(4) 1.1076(4) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.839489 0.573138 1.120029 0.062 Uiso 1 1 calc R U . . .
H50B H 0.877437 0.601170 1.115902 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8250(3) 0.5977(3) 1.0095(4) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.838332 0.629267 1.029862 0.041 Uiso 1 1 calc R U . . .
C52 C 0.7956(3) 0.6010(3) 0.9442(4) 0.039(2) Uani 1 1 d . . . . .
C53 C 0.7849(3) 0.6508(3) 0.9199(4) 0.038(2) Uani 1 1 d . . . . .
H53 H 0.799998 0.679327 0.945829 0.045 Uiso 1 1 calc R U . . .
C54 C 0.7534(3) 0.6605(3) 0.8596(4) 0.040(2) Uani 1 1 d . . . . .
C55 C 0.7301(3) 0.6183(3) 0.8240(4) 0.036(2) Uani 1 1 d . . . . .
H55 H 0.706163 0.624453 0.783620 0.043 Uiso 1 1 calc R U . . .
C56 C 0.7400(3) 0.5666(3) 0.8443(4) 0.030(2) Uani 1 1 d . . . . .
C57 C 0.7757(3) 0.5574(3) 0.9060(4) 0.036(2) Uani 1 1 d . . . . .
C58 C 0.7427(4) 0.7147(3) 0.8347(5) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.729982 0.713619 0.791533 0.088 Uiso 1 1 calc R U . . .
H58B H 0.770127 0.735504 0.854818 0.088 Uiso 1 1 calc R U . . .
H58C H 0.720952 0.730352 0.841445 0.088 Uiso 1 1 calc R U . . .
C59 C 0.7101(3) 0.5274(3) 0.8046(4) 0.031(2) Uani 1 1 d . . . . .
H59 H 0.682012 0.539113 0.771525 0.037 Uiso 1 1 calc R U . . .
C60 C 0.6801(3) 0.4440(3) 0.7644(4) 0.043(2) Uani 1 1 d . . . . .
H60A H 0.666424 0.428806 0.784585 0.052 Uiso 1 1 calc R U . . .
H60B H 0.693951 0.415160 0.755969 0.052 Uiso 1 1 calc R U . . .
C61 C 0.6424(3) 0.4650(3) 0.7047(4) 0.036(2) Uani 1 1 d . . . . .
H61A H 0.619115 0.438020 0.683724 0.043 Uiso 1 1 calc R U . . .
H61B H 0.628690 0.494993 0.711755 0.043 Uiso 1 1 calc R U . . .
C62 C 0.6441(3) 0.5271(4) 0.6427(4) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.628849 0.546116 0.656489 0.052 Uiso 1 1 calc R U . . .
C63 C 0.6489(3) 0.5534(3) 0.5981(4) 0.040(2) Uani 1 1 d . . . . .
C64 C 0.6377(3) 0.6059(4) 0.5893(5) 0.051(3) Uani 1 1 d . . . . .
H64 H 0.631116 0.622153 0.615375 0.061 Uiso 1 1 calc R U . . .
C65 C 0.6356(4) 0.6357(4) 0.5453(5) 0.052(3) Uani 1 1 d . . . . .
C66 C 0.6426(3) 0.6100(3) 0.5063(4) 0.048(3) Uani 1 1 d . . . . .
H66 H 0.640078 0.629075 0.474229 0.057 Uiso 1 1 calc R U . . .
C67 C 0.6532(3) 0.5580(4) 0.5109(4) 0.042(2) Uani 1 1 d . . . . .
C68 C 0.6578(3) 0.5281(3) 0.5586(4) 0.037(2) Uani 1 1 d . . . . .
C69 C 0.6263(4) 0.6936(4) 0.5399(6) 0.073(3) Uani 1 1 d . . . . .
H69A H 0.609475 0.703783 0.497604 0.109 Uiso 1 1 calc R U . . .
H69B H 0.654643 0.712621 0.562133 0.109 Uiso 1 1 calc R U . . .
H69C H 0.608615 0.701805 0.556656 0.109 Uiso 1 1 calc R U . . .
C70 C 0.6607(3) 0.5362(4) 0.4673(4) 0.046(3) Uani 1 1 d . . . . .
H70 H 0.662506 0.560151 0.441814 0.055 Uiso 1 1 calc R U . . .
C71 C 0.6706(4) 0.4760(4) 0.4095(4) 0.052(3) Uani 1 1 d . . . . .
H71A H 0.696844 0.453153 0.423710 0.062 Uiso 1 1 calc R U . . .
H71B H 0.674967 0.508144 0.393239 0.062 Uiso 1 1 calc R U . . .
C72 C 0.6273(4) 0.4485(4) 0.3613(4) 0.060(3) Uani 1 1 d . . . . .
H72A H 0.602328 0.473618 0.343478 0.072 Uiso 1 1 calc R U . . .
H72B H 0.630667 0.436175 0.328987 0.072 Uiso 1 1 calc R U . . .
C73 C 0.5816(6) 0.2401(5) 0.4532(8) 0.087(4) Uani 1 1 d . . . . .
C74 C 0.7624(5) 0.6582(4) 0.6862(5) 0.075(3) Uani 1 1 d . U . . .
C75 C 0.4390(7) 0.3226(7) 0.3372(9) 0.125(4) Uani 0.602(10) 1 d D U P A 1
C75' C 0.3940(8) 0.3255(9) 0.3110(9) 0.143(5) Uani 0.398(10) 1 d D U P A 2
C76 C 0.6199(7) 0.1568(8) 0.6076(8) 0.148(8) Uani 1 1 d . . . . .
H76A H 0.591668 0.171941 0.598181 0.178 Uiso 1 1 calc R U . . .
H76B H 0.635722 0.181889 0.598313 0.178 Uiso 1 1 calc R U . . .
H76C H 0.638591 0.148059 0.650385 0.178 Uiso 1 1 calc R U . . .
C77 C 0.6105(7) 0.1089(8) 0.5711(9) 0.122(6) 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
DY1 O3 2.263(6) . ?
DY1 O4 2.292(6) . ?
DY1 O2 2.374(6) . ?
DY1 O1 2.417(7) . ?
DY1 N2 2.429(8) . ?
DY1 N3 2.470(7) . ?
DY1 N4 2.507(7) . ?
DY1 N1 2.601(7) . ?
DY1 CO1 3.2366(15) . ?
CO1 O3 2.131(7) . ?
CO1 O2 2.189(6) . ?
CO1 N7 2.195(7) . ?
CO1 O4 2.207(5) . ?
CO1 N5 2.209(7) . ?
CO1 N6 2.293(7) . ?
DY2 O5 2.278(6) . ?
DY2 O6 2.286(7) . ?
DY2 O7 2.345(6) . ?
DY2 O8 2.384(6) . ?
DY2 N12 2.432(8) . ?
DY2 N14 2.450(8) . ?
DY2 N13 2.509(7) . ?
DY2 N11 2.597(8) . ?
DY2 CO2 3.2727(15) . ?
CO2 O5 2.116(6) . ?
CO2 N9 2.188(8) . ?
CO2 O7 2.219(6) . ?
CO2 N10 2.247(7) . ?
CO2 O6 2.267(6) . ?
CO2 N8 2.322(7) . ?
S1 O8 1.439(6) . ?
S1 O9 1.441(7) . ?
S1 O10 1.458(7) . ?
S1 C73 1.827(16) . ?
S2 O13 1.412(8) . ?
S2 O12 1.442(8) . ?
S2 O11 1.492(9) . ?
S2 C74 1.603(15) . ?
S3 O14 1.384(9) . ?
S3 O16 1.421(11) . ?
S3 O15 1.446(12) . ?
S3 C75 1.670(16) . ?
S3 C75' 1.810(17) . ?
F1 C73 1.342(14) . ?
F2 C73 1.305(15) . ?
F3 C73 1.316(16) . ?
F4 C74 1.430(15) . ?
F5 C74 1.357(13) . ?
F6 C74 1.351(14) . ?
F7a C75 1.348(17) . ?
F7'b C75' 1.407(17) . ?
F8a C75 1.292(17) . ?
F8'b C75' 1.344(19) . ?
F9 C75 1.386(17) . ?
F9 C75' 1.402(19) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8495 . ?
O2 C9 1.310(10) . ?
O3 C33 1.317(11) . ?
O4 C57 1.319(10) . ?
O5 C20 1.296(11) . ?
O6 C44 1.306(10) . ?
O7 C68 1.311(10) . ?
N1 C25 1.474(12) . ?
N1 C49 1.487(12) . ?
N1 C1 1.510(12) . ?
N2 C3 1.282(12) . ?
N2 C2 1.487(11) . ?
N3 C27 1.288(12) . ?
N3 C26 1.477(11) . ?
N4 C51 1.269(11) . ?
N4 C50 1.482(12) . ?
N5 C11 1.281(11) . ?
N5 C12 1.487(11) . ?
N6 C35 1.285(11) . ?
N6 C36 1.482(11) . ?
N7 C59 1.280(10) . ?
N7 C60 1.476(11) . ?
N8 C14 1.278(12) . ?
N8 C13 1.474(12) . ?
N9 C38 1.272(11) . ?
N9 C37 1.494(11) . ?
N10 C62 1.296(11) . ?
N10 C61 1.486(11) . ?
N11 C72 1.486(13) . ?
N11 C24 1.498(13) . ?
N11 C48 1.508(12) . ?
N12 C22 1.270(12) . ?
N12 C23 1.492(13) . ?
N13 C46 1.247(12) . ?
N13 C47 1.488(11) . ?
N14 C70 1.290(12) . ?
N14 C71 1.484(12) . ?
N15 C77 1.15(2) . ?
C1 C2 1.500(14) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.459(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(12) . ?
C4 C9 1.418(12) . ?
C5 C6 1.383(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(13) . ?
C6 C10 1.509(13) . ?
C7 C8 1.411(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(12) . ?
C8 C11 1.458(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.507(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.451(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(15) . ?
C15 C20 1.423(14) . ?
C16 C17 1.376(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(16) . ?
C17 C21 1.551(16) . ?
C18 C19 1.403(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(14) . ?
C19 C22 1.467(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C23 C24 1.518(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.471(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(13) . ?
C28 C33 1.399(13) . ?
C29 C30 1.374(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(15) . ?
C30 C34 1.549(15) . ?
C31 C32 1.373(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.423(13) . ?
C32 C35 1.462(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.502(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.470(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(13) . ?
C39 C44 1.405(13) . ?
C40 C41 1.388(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(14) . ?
C41 C45 1.505(15) . ?
C42 C43 1.391(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.426(12) . ?
C43 C46 1.473(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 C48 1.495(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.512(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.459(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(12) . ?
C52 C57 1.420(12) . ?
C53 C54 1.387(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(12) . ?
C54 C58 1.508(13) . ?
C55 C56 1.411(12) . ?
C55 H55 0.9500 . ?
C56 C59 1.428(12) . ?
C56 C57 1.442(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C60 C61 1.510(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.463(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.399(13) . ?
C63 C68 1.424(12) . ?
C64 C65 1.374(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(13) . ?
C65 C69 1.524(14) . ?
C66 C67 1.381(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.422(12) . ?
C67 C70 1.451(13) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 C72 1.537(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C76 C77 1.50(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
O3 DY1 O4 75.2(2) . . ?
O3 DY1 O2 67.6(2) . . ?
O4 DY1 O2 69.9(2) . . ?
O3 DY1 O1 73.4(2) . . ?
O4 DY1 O1 96.4(2) . . ?
O2 DY1 O1 140.8(2) . . ?
O3 DY1 N2 134.4(2) . . ?
O4 DY1 N2 105.2(2) . . ?
O2 DY1 N2 70.1(2) . . ?
O1 DY1 N2 148.1(2) . . ?
O3 DY1 N3 74.0(2) . . ?
O4 DY1 N3 148.5(2) . . ?
O2 DY1 N3 92.3(2) . . ?
O1 DY1 N3 81.0(2) . . ?
N2 DY1 N3 91.7(2) . . ?
O3 DY1 N4 130.2(2) . . ?
O4 DY1 N4 73.0(2) . . ?
O2 DY1 N4 131.2(2) . . ?
O1 DY1 N4 73.2(2) . . ?
N2 DY1 N4 90.9(2) . . ?
N3 DY1 N4 134.1(3) . . ?
O3 DY1 N1 137.4(2) . . ?
O4 DY1 N1 141.7(2) . . ?
O2 DY1 N1 133.0(2) . . ?
O1 DY1 N1 80.5(2) . . ?
N2 DY1 N1 68.0(2) . . ?
N3 DY1 N1 69.1(2) . . ?
N4 DY1 N1 69.7(2) . . ?
O3 DY1 CO1 41.00(17) . . ?
O4 DY1 CO1 42.96(13) . . ?
O2 DY1 CO1 42.56(13) . . ?
O1 DY1 CO1 102.43(16) . . ?
N2 DY1 CO1 109.42(18) . . ?
N3 DY1 CO1 106.63(18) . . ?
N4 DY1 CO1 115.47(17) . . ?
N1 DY1 CO1 174.59(17) . . ?
O3 CO1 O2 73.4(2) . . ?
O3 CO1 N7 161.8(2) . . ?
O2 CO1 N7 102.2(2) . . ?
O3 CO1 O4 79.7(2) . . ?
O2 CO1 O4 74.9(2) . . ?
N7 CO1 O4 82.1(2) . . ?
O3 CO1 N5 101.3(3) . . ?
O2 CO1 N5 83.5(2) . . ?
N7 CO1 N5 95.6(3) . . ?
O4 CO1 N5 157.1(2) . . ?
O3 CO1 N6 78.0(3) . . ?
O2 CO1 N6 151.3(3) . . ?
N7 CO1 N6 105.6(3) . . ?
O4 CO1 N6 101.8(2) . . ?
N5 CO1 N6 100.7(3) . . ?
O3 CO1 DY1 44.16(15) . . ?
O2 CO1 DY1 47.17(16) . . ?
N7 CO1 DY1 120.06(17) . . ?
O4 CO1 DY1 45.05(15) . . ?
N5 CO1 DY1 121.69(18) . . ?
N6 CO1 DY1 110.43(19) . . ?
O5 DY2 O6 73.7(2) . . ?
O5 DY2 O7 68.7(2) . . ?
O6 DY2 O7 70.7(2) . . ?
O5 DY2 O8 73.7(2) . . ?
O6 DY2 O8 99.8(2) . . ?
O7 DY2 O8 142.4(2) . . ?
O5 DY2 N12 73.7(2) . . ?
O6 DY2 N12 147.0(2) . . ?
O7 DY2 N12 92.4(2) . . ?
O8 DY2 N12 76.1(2) . . ?
O5 DY2 N14 137.4(2) . . ?
O6 DY2 N14 104.3(2) . . ?
O7 DY2 N14 70.7(2) . . ?
O8 DY2 N14 145.0(2) . . ?
N12 DY2 N14 95.9(3) . . ?
O5 DY2 N13 128.1(2) . . ?
O6 DY2 N13 73.5(2) . . ?
O7 DY2 N13 132.5(2) . . ?
O8 DY2 N13 73.5(2) . . ?
N12 DY2 N13 133.3(3) . . ?
N14 DY2 N13 89.4(3) . . ?
O5 DY2 N11 138.4(2) . . ?
O6 DY2 N11 141.6(2) . . ?
O7 DY2 N11 132.4(2) . . ?
O8 DY2 N11 77.8(2) . . ?
N12 DY2 N11 70.5(2) . . ?
N14 DY2 N11 67.6(2) . . ?
N13 DY2 N11 69.1(3) . . ?
O5 DY2 CO2 40.00(15) . . ?
O6 DY2 CO2 43.82(14) . . ?
O7 DY2 CO2 42.67(15) . . ?
O8 DY2 CO2 105.14(14) . . ?
N12 DY2 CO2 104.77(18) . . ?
N14 DY2 CO2 109.78(18) . . ?
N13 DY2 CO2 116.85(19) . . ?
N11 DY2 CO2 173.84(18) . . ?
O5 CO2 N9 157.0(3) . . ?
O5 CO2 O7 73.9(2) . . ?
N9 CO2 O7 101.2(2) . . ?
O5 CO2 N10 98.2(3) . . ?
N9 CO2 N10 103.5(3) . . ?
O7 CO2 N10 82.2(2) . . ?
O5 CO2 O6 77.2(2) . . ?
N9 CO2 O6 79.9(2) . . ?
O7 CO2 O6 73.3(2) . . ?
N10 CO2 O6 155.5(3) . . ?
O5 CO2 N8 79.8(3) . . ?
N9 CO2 N8 102.6(3) . . ?
O7 CO2 N8 153.6(3) . . ?
N10 CO2 N8 103.0(3) . . ?
O6 CO2 N8 99.8(2) . . ?
O5 CO2 DY2 43.78(16) . . ?
N9 CO2 DY2 117.02(18) . . ?
O7 CO2 DY2 45.75(15) . . ?
N10 CO2 DY2 117.05(19) . . ?
O6 CO2 DY2 44.27(17) . . ?
N8 CO2 DY2 111.77(18) . . ?
O8 S1 O9 114.7(4) . . ?
O8 S1 O10 114.6(4) . . ?
O9 S1 O10 114.8(5) . . ?
O8 S1 C73 100.7(5) . . ?
O9 S1 C73 104.7(6) . . ?
O10 S1 C73 105.1(6) . . ?
O13 S2 O12 114.7(6) . . ?
O13 S2 O11 114.9(6) . . ?
O12 S2 O11 112.5(6) . . ?
O13 S2 C74 101.5(6) . . ?
O12 S2 C74 106.4(6) . . ?
O11 S2 C74 105.5(6) . . ?
O14 S3 O16 110.8(7) . . ?
O14 S3 O15 117.3(6) . . ?
O16 S3 O15 118.8(8) . . ?
O14 S3 C75 121.6(9) . . ?
O16 S3 C75 94.3(12) . . ?
O15 S3 C75 91.2(9) . . ?
O14 S3 C75' 76.6(10) . . ?
O16 S3 C75' 103.6(12) . . ?
O15 S3 C75' 122.1(11) . . ?
DY1 O1 H1A 113.4 . . ?
DY1 O1 H1B 134.0 . . ?
H1A O1 H1B 107.1 . . ?
C9 O2 CO1 131.6(5) . . ?
C9 O2 DY1 135.3(5) . . ?
CO1 O2 DY1 90.3(2) . . ?
C33 O3 CO1 124.3(6) . . ?
C33 O3 DY1 138.9(6) . . ?
CO1 O3 DY1 94.8(2) . . ?
C57 O4 CO1 125.6(5) . . ?
C57 O4 DY1 141.9(5) . . ?
CO1 O4 DY1 92.0(2) . . ?
C20 O5 CO2 123.6(5) . . ?
C20 O5 DY2 138.9(6) . . ?
CO2 O5 DY2 96.2(2) . . ?
C44 O6 CO2 124.9(5) . . ?
C44 O6 DY2 142.2(5) . . ?
CO2 O6 DY2 91.9(2) . . ?
C68 O7 CO2 131.1(5) . . ?
C68 O7 DY2 135.7(5) . . ?
CO2 O7 DY2 91.6(2) . . ?
S1 O8 DY2 145.4(4) . . ?
C25 N1 C49 109.4(8) . . ?
C25 N1 C1 111.2(7) . . ?
C49 N1 C1 111.3(7) . . ?
C25 N1 DY1 108.4(5) . . ?
C49 N1 DY1 104.8(5) . . ?
C1 N1 DY1 111.5(5) . . ?
C3 N2 C2 116.3(8) . . ?
C3 N2 DY1 130.4(6) . . ?
C2 N2 DY1 111.7(6) . . ?
C27 N3 C26 117.2(8) . . ?
C27 N3 DY1 129.9(6) . . ?
C26 N3 DY1 112.2(5) . . ?
C51 N4 C50 114.9(7) . . ?
C51 N4 DY1 128.6(6) . . ?
C50 N4 DY1 115.1(5) . . ?
C11 N5 C12 118.8(7) . . ?
C11 N5 CO1 127.0(6) . . ?
C12 N5 CO1 114.1(5) . . ?
C35 N6 C36 115.8(8) . . ?
C35 N6 CO1 120.9(6) . . ?
C36 N6 CO1 123.2(6) . . ?
C59 N7 C60 119.4(8) . . ?
C59 N7 CO1 123.8(6) . . ?
C60 N7 CO1 116.7(5) . . ?
C14 N8 C13 114.5(8) . . ?
C14 N8 CO2 119.4(7) . . ?
C13 N8 CO2 125.6(6) . . ?
C38 N9 C37 118.8(8) . . ?
C38 N9 CO2 125.0(6) . . ?
C37 N9 CO2 115.9(6) . . ?
C62 N10 C61 114.0(7) . . ?
C62 N10 CO2 124.8(6) . . ?
C61 N10 CO2 120.8(5) . . ?
C72 N11 C24 110.4(8) . . ?
C72 N11 C48 110.8(7) . . ?
C24 N11 C48 109.8(8) . . ?
C72 N11 DY2 112.4(6) . . ?
C24 N11 DY2 107.8(5) . . ?
C48 N11 DY2 105.5(5) . . ?
C22 N12 C23 118.2(9) . . ?
C22 N12 DY2 128.7(7) . . ?
C23 N12 DY2 111.5(6) . . ?
C46 N13 C47 114.6(7) . . ?
C46 N13 DY2 127.3(6) . . ?
C47 N13 DY2 116.4(6) . . ?
C70 N14 C71 116.3(8) . . ?
C70 N14 DY2 131.3(6) . . ?
C71 N14 DY2 111.6(6) . . ?
C2 C1 N1 113.6(7) . . ?
C2 C1 H1C 108.8 . . ?
N1 C1 H1C 108.8 . . ?
C2 C1 H1D 108.8 . . ?
N1 C1 H1D 108.8 . . ?
H1C C1 H1D 107.7 . . ?
N2 C2 C1 107.9(8) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 127.9(8) . . ?
N2 C3 H3 116.0 . . ?
C4 C3 H3 116.0 . . ?
C5 C4 C9 120.2(8) . . ?
C5 C4 C3 117.7(8) . . ?
C9 C4 C3 122.0(8) . . ?
C6 C5 C4 123.0(8) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C5 116.8(8) . . ?
C7 C6 C10 121.6(9) . . ?
C5 C6 C10 121.6(8) . . ?
C6 C7 C8 123.9(8) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.2(8) . . ?
C7 C8 C11 115.7(8) . . ?
C9 C8 C11 126.0(8) . . ?
O2 C9 C4 120.3(8) . . ?
O2 C9 C8 121.8(8) . . ?
C4 C9 C8 117.8(8) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C8 127.6(8) . . ?
N5 C11 H11 116.2 . . ?
C8 C11 H11 116.2 . . ?
N5 C12 C13 120.7(8) . . ?
N5 C12 H12A 107.1 . . ?
C13 C12 H12A 107.1 . . ?
N5 C12 H12B 107.1 . . ?
C13 C12 H12B 107.1 . . ?
H12A C12 H12B 106.8 . . ?
N8 C13 C12 115.9(8) . . ?
N8 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
N8 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N8 C14 C15 127.9(9) . . ?
N8 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
C16 C15 C20 119.8(10) . . ?
C16 C15 C14 117.3(10) . . ?
C20 C15 C14 122.6(9) . . ?
C17 C16 C15 122.3(11) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 117.5(11) . . ?
C16 C17 C21 121.2(12) . . ?
C18 C17 C21 121.4(12) . . ?
C19 C18 C17 121.3(10) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.8(10) . . ?
C20 C19 C22 123.9(9) . . ?
C18 C19 C22 115.2(10) . . ?
O5 C20 C19 121.1(9) . . ?
O5 C20 C15 120.8(9) . . ?
C19 C20 C15 118.0(9) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 C19 128.6(10) . . ?
N12 C22 H22 115.7 . . ?
C19 C22 H22 115.7 . . ?
N12 C23 C24 107.0(8) . . ?
N12 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
N12 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N11 C24 C23 110.5(9) . . ?
N11 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N11 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N1 C25 C26 110.2(8) . . ?
N1 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N3 C26 C25 106.8(8) . . ?
N3 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
N3 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
N3 C27 C28 127.2(9) . . ?
N3 C27 H27 116.4 . . ?
C28 C27 H27 116.4 . . ?
C29 C28 C33 120.1(9) . . ?
C29 C28 C27 115.8(9) . . ?
C33 C28 C27 123.9(8) . . ?
C30 C29 C28 121.9(10) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 117.8(9) . . ?
C29 C30 C34 120.6(10) . . ?
C31 C30 C34 121.6(10) . . ?
C32 C31 C30 122.7(9) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 119.7(9) . . ?
C31 C32 C35 118.9(9) . . ?
C33 C32 C35 121.0(8) . . ?
O3 C33 C28 122.7(8) . . ?
O3 C33 C32 119.6(8) . . ?
C28 C33 C32 117.6(9) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C32 127.7(8) . . ?
N6 C35 H35 116.1 . . ?
C32 C35 H35 116.1 . . ?
N6 C36 C37 112.8(7) . . ?
N6 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
N6 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N9 C37 C36 120.1(7) . . ?
N9 C37 H37A 107.3 . . ?
C36 C37 H37A 107.3 . . ?
N9 C37 H37B 107.3 . . ?
C36 C37 H37B 107.3 . . ?
H37A C37 H37B 106.9 . . ?
N9 C38 C39 126.9(9) . . ?
N9 C38 H38 116.6 . . ?
C39 C38 H38 116.6 . . ?
C40 C39 C44 119.7(8) . . ?
C40 C39 C38 116.2(9) . . ?
C44 C39 C38 123.3(9) . . ?
C41 C40 C39 123.1(9) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C40 C41 C42 115.5(9) . . ?
C40 C41 C45 122.7(10) . . ?
C42 C41 C45 121.4(9) . . ?
C41 C42 C43 124.5(8) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
C42 C43 C44 118.3(9) . . ?
C42 C43 C46 117.1(8) . . ?
C44 C43 C46 124.2(9) . . ?
O6 C44 C39 121.9(8) . . ?
O6 C44 C43 119.9(8) . . ?
C39 C44 C43 118.2(8) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C46 C43 128.7(9) . . ?
N13 C46 H46 115.6 . . ?
C43 C46 H46 115.6 . . ?
N13 C47 C48 111.9(7) . . ?
N13 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N13 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 N11 112.7(8) . . ?
C47 C48 H48A 109.0 . . ?
N11 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
N11 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
N1 C49 C50 112.4(8) . . ?
N1 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
N1 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
N4 C50 C49 112.8(8) . . ?
N4 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
N4 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N4 C51 C52 128.0(8) . . ?
N4 C51 H51 116.0 . . ?
C52 C51 H51 116.0 . . ?
C53 C52 C57 119.7(8) . . ?
C53 C52 C51 116.2(8) . . ?
C57 C52 C51 124.0(8) . . ?
C54 C53 C52 123.1(8) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C55 C54 C53 116.9(8) . . ?
C55 C54 C58 121.2(9) . . ?
C53 C54 C58 121.8(8) . . ?
C54 C55 C56 123.6(8) . . ?
C54 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C55 C56 C59 117.3(8) . . ?
C55 C56 C57 118.1(8) . . ?
C59 C56 C57 124.1(7) . . ?
O4 C57 C52 120.7(8) . . ?
O4 C57 C56 121.4(8) . . ?
C52 C57 C56 118.0(8) . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C59 C56 127.8(8) . . ?
N7 C59 H59 116.1 . . ?
C56 C59 H59 116.1 . . ?
N7 C60 C61 120.3(7) . . ?
N7 C60 H60A 107.3 . . ?
C61 C60 H60A 107.3 . . ?
N7 C60 H60B 107.3 . . ?
C61 C60 H60B 107.3 . . ?
H60A C60 H60B 106.9 . . ?
N10 C61 C60 112.5(7) . . ?
N10 C61 H61A 109.1 . . ?
C60 C61 H61A 109.1 . . ?
N10 C61 H61B 109.1 . . ?
C60 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
N10 C62 C63 128.9(8) . . ?
N10 C62 H62 115.5 . . ?
C63 C62 H62 115.5 . . ?
C64 C63 C68 118.7(8) . . ?
C64 C63 C62 115.9(8) . . ?
C68 C63 C62 124.8(8) . . ?
C65 C64 C63 124.2(9) . . ?
C65 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?
C64 C65 C66 115.9(9) . . ?
C64 C65 C69 122.3(9) . . ?
C66 C65 C69 121.8(9) . . ?
C65 C66 C67 123.9(9) . . ?
C65 C66 H66 118.0 . . ?
C67 C66 H66 118.0 . . ?
C66 C67 C68 119.9(9) . . ?
C66 C67 C70 118.0(8) . . ?
C68 C67 C70 122.1(9) . . ?
O7 C68 C67 121.5(8) . . ?
O7 C68 C63 121.3(8) . . ?
C67 C68 C63 117.2(8) . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N14 C70 C67 127.3(9) . . ?
N14 C70 H70 116.4 . . ?
C67 C70 H70 116.4 . . ?
N14 C71 C72 105.9(8) . . ?
N14 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
N14 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
N11 C72 C71 112.9(8) . . ?
N11 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
N11 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
F2 C73 F3 113.3(14) . . ?
F2 C73 F1 107.4(11) . . ?
F3 C73 F1 109.3(12) . . ?
F2 C73 S1 109.1(10) . . ?
F3 C73 S1 109.8(10) . . ?
F1 C73 S1 107.9(11) . . ?
F6 C74 F5 105.7(11) . . ?
F6 C74 F4 98.6(12) . . ?
F5 C74 F4 99.3(10) . . ?
F6 C74 S2 117.7(9) . . ?
F5 C74 S2 117.2(10) . . ?
F4 C74 S2 115.3(10) . . ?
F8a C75a F7 100.1(16) . . ?
F8a C75a F9 94.7(16) . . ?
F7a C75a F9 102.9(17) . . ?
F8a C75a S3 137.4(17) . . ?
F7a C75a S3 113.4(15) . . ?
F9 C75a S3 102.2(12) . . ?
F8'b C75'b F9 102.5(17) . . ?
F8'b C75'b F7' 104.7(16) . . ?
F9 C75'b F7' 91.4(13) . . ?
F8'b C75'b S3 100(2) . . ?
F9 C75'b S3 95.1(12) . . ?
F7'b C75'b S3 152(2) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N15 C77 C76 176(3) . . ?

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
O9 S1 O8 DY2 -80.9(7) . . . . ?
O10 S1 O8 DY2 55.0(8) . . . . ?
C73 S1 O8 DY2 167.2(7) . . . . ?
C25 N1 C1 C2 -138.6(8) . . . . ?
C49 N1 C1 C2 99.2(9) . . . . ?
DY1 N1 C1 C2 -17.5(9) . . . . ?
C3 N2 C2 C1 108.1(9) . . . . ?
DY1 N2 C2 C1 -59.1(8) . . . . ?
N1 C1 C2 N2 49.3(10) . . . . ?
C2 N2 C3 C4 179.7(9) . . . . ?
DY1 N2 C3 C4 -15.9(14) . . . . ?
N2 C3 C4 C5 173.6(9) . . . . ?
N2 C3 C4 C9 -10.0(14) . . . . ?
C9 C4 C5 C6 2.1(14) . . . . ?
C3 C4 C5 C6 178.6(9) . . . . ?
C4 C5 C6 C7 -1.3(14) . . . . ?
C4 C5 C6 C10 -179.7(9) . . . . ?
C5 C6 C7 C8 1.3(14) . . . . ?
C10 C6 C7 C8 179.7(9) . . . . ?
C6 C7 C8 C9 -2.1(14) . . . . ?
C6 C7 C8 C11 174.8(9) . . . . ?
CO1 O2 C9 C4 -169.7(6) . . . . ?
DY1 O2 C9 C4 35.6(12) . . . . ?
CO1 O2 C9 C8 11.3(12) . . . . ?
DY1 O2 C9 C8 -143.4(7) . . . . ?
C5 C4 C9 O2 178.2(8) . . . . ?
C3 C4 C9 O2 1.9(13) . . . . ?
C5 C4 C9 C8 -2.7(13) . . . . ?
C3 C4 C9 C8 -179.0(8) . . . . ?
C7 C8 C9 O2 -178.3(8) . . . . ?
C11 C8 C9 O2 5.1(14) . . . . ?
C7 C8 C9 C4 2.7(13) . . . . ?
C11 C8 C9 C4 -173.9(9) . . . . ?
C12 N5 C11 C8 174.8(9) . . . . ?
CO1 N5 C11 C8 -4.0(14) . . . . ?
C7 C8 C11 N5 174.5(9) . . . . ?
C9 C8 C11 N5 -8.9(16) . . . . ?
C11 N5 C12 C13 42.8(13) . . . . ?
CO1 N5 C12 C13 -138.2(7) . . . . ?
C14 N8 C13 C12 -129.7(8) . . . . ?
CO2 N8 C13 C12 57.5(9) . . . . ?
N5 C12 C13 N8 72.5(11) . . . . ?
C13 N8 C14 C15 -170.0(8) . . . . ?
CO2 N8 C14 C15 3.2(12) . . . . ?
N8 C14 C15 C16 -159.8(9) . . . . ?
N8 C14 C15 C20 26.6(15) . . . . ?
C20 C15 C16 C17 -1.8(16) . . . . ?
C14 C15 C16 C17 -175.5(10) . . . . ?
C15 C16 C17 C18 5.2(17) . . . . ?
C15 C16 C17 C21 -176.0(11) . . . . ?
C16 C17 C18 C19 -5.0(17) . . . . ?
C21 C17 C18 C19 176.2(12) . . . . ?
C17 C18 C19 C20 1.4(17) . . . . ?
C17 C18 C19 C22 178.3(10) . . . . ?
CO2 O5 C20 C19 138.4(8) . . . . ?
DY2 O5 C20 C19 -25.3(14) . . . . ?
CO2 O5 C20 C15 -44.4(11) . . . . ?
DY2 O5 C20 C15 152.0(7) . . . . ?
C18 C19 C20 O5 179.5(9) . . . . ?
C22 C19 C20 O5 2.9(15) . . . . ?
C18 C19 C20 C15 2.2(15) . . . . ?
C22 C19 C20 C15 -174.5(9) . . . . ?
C16 C15 C20 O5 -179.4(9) . . . . ?
C14 C15 C20 O5 -5.9(14) . . . . ?
C16 C15 C20 C19 -2.0(14) . . . . ?
C14 C15 C20 C19 171.4(9) . . . . ?
C23 N12 C22 C19 174.2(10) . . . . ?
DY2 N12 C22 C19 9.7(16) . . . . ?
C20 C19 C22 N12 2.7(18) . . . . ?
C18 C19 C22 N12 -174.2(11) . . . . ?
C22 N12 C23 C24 -113.1(10) . . . . ?
DY2 N12 C23 C24 54.0(10) . . . . ?
C72 N11 C24 C23 -82.2(10) . . . . ?
C48 N11 C24 C23 155.4(8) . . . . ?
DY2 N11 C24 C23 41.0(9) . . . . ?
N12 C23 C24 N11 -64.5(11) . . . . ?
C49 N1 C25 C26 -158.1(8) . . . . ?
C1 N1 C25 C26 78.6(9) . . . . ?
DY1 N1 C25 C26 -44.3(9) . . . . ?
C27 N3 C26 C25 119.1(9) . . . . ?
DY1 N3 C26 C25 -52.2(9) . . . . ?
N1 C25 C26 N3 65.7(10) . . . . ?
C26 N3 C27 C28 -172.3(9) . . . . ?
DY1 N3 C27 C28 -2.8(15) . . . . ?
N3 C27 C28 C29 173.5(10) . . . . ?
N3 C27 C28 C33 -3.1(17) . . . . ?
C33 C28 C29 C30 3.0(16) . . . . ?
C27 C28 C29 C30 -173.7(10) . . . . ?
C28 C29 C30 C31 -0.8(17) . . . . ?
C28 C29 C30 C34 178.5(12) . . . . ?
C29 C30 C31 C32 -1.1(18) . . . . ?
C34 C30 C31 C32 179.6(12) . . . . ?
C30 C31 C32 C33 0.8(16) . . . . ?
C30 C31 C32 C35 173.6(10) . . . . ?
CO1 O3 C33 C28 -135.7(8) . . . . ?
DY1 O3 C33 C28 24.1(15) . . . . ?
CO1 O3 C33 C32 45.3(11) . . . . ?
DY1 O3 C33 C32 -154.9(7) . . . . ?
C29 C28 C33 O3 177.8(9) . . . . ?
C27 C28 C33 O3 -5.7(15) . . . . ?
C29 C28 C33 C32 -3.2(14) . . . . ?
C27 C28 C33 C32 173.3(9) . . . . ?
C31 C32 C33 O3 -179.6(9) . . . . ?
C35 C32 C33 O3 7.7(14) . . . . ?
C31 C32 C33 C28 1.3(14) . . . . ?
C35 C32 C33 C28 -171.3(9) . . . . ?
C36 N6 C35 C32 174.9(8) . . . . ?
CO1 N6 C35 C32 -3.7(12) . . . . ?
C31 C32 C35 N6 158.8(9) . . . . ?
C33 C32 C35 N6 -28.5(15) . . . . ?
C35 N6 C36 C37 123.4(8) . . . . ?
CO1 N6 C36 C37 -58.0(9) . . . . ?
C38 N9 C37 C36 -22.0(11) . . . . ?
CO2 N9 C37 C36 151.7(6) . . . . ?
N6 C36 C37 N9 -61.5(10) . . . . ?
C37 N9 C38 C39 -175.0(7) . . . . ?
CO2 N9 C38 C39 11.9(12) . . . . ?
N9 C38 C39 C40 -166.4(8) . . . . ?
N9 C38 C39 C44 23.5(13) . . . . ?
C44 C39 C40 C41 -2.0(13) . . . . ?
C38 C39 C40 C41 -172.5(8) . . . . ?
C39 C40 C41 C42 6.6(14) . . . . ?
C39 C40 C41 C45 178.8(10) . . . . ?
C40 C41 C42 C43 -3.8(14) . . . . ?
C45 C41 C42 C43 -176.1(10) . . . . ?
C41 C42 C43 C44 -3.5(13) . . . . ?
C41 C42 C43 C46 170.2(9) . . . . ?
CO2 O6 C44 C39 -26.1(11) . . . . ?
DY2 O6 C44 C39 169.1(6) . . . . ?
CO2 O6 C44 C43 155.3(6) . . . . ?
DY2 O6 C44 C43 -9.4(13) . . . . ?
C40 C39 C44 O6 175.8(8) . . . . ?
C38 C39 C44 O6 -14.4(13) . . . . ?
C40 C39 C44 C43 -5.6(12) . . . . ?
C38 C39 C44 C43 164.2(8) . . . . ?
C42 C43 C44 O6 -173.3(8) . . . . ?
C46 C43 C44 O6 13.5(13) . . . . ?
C42 C43 C44 C39 8.2(12) . . . . ?
C46 C43 C44 C39 -165.0(8) . . . . ?
C47 N13 C46 C43 173.1(9) . . . . ?
DY2 N13 C46 C43 -22.6(14) . . . . ?
C42 C43 C46 N13 -169.9(9) . . . . ?
C44 C43 C46 N13 3.4(15) . . . . ?
C46 N13 C47 C48 146.1(9) . . . . ?
DY2 N13 C47 C48 -20.0(10) . . . . ?
N13 C47 C48 N11 51.4(10) . . . . ?
C72 N11 C48 C47 68.0(10) . . . . ?
C24 N11 C48 C47 -169.8(7) . . . . ?
DY2 N11 C48 C47 -54.0(8) . . . . ?
C25 N1 C49 C50 170.4(8) . . . . ?
C1 N1 C49 C50 -66.3(10) . . . . ?
DY1 N1 C49 C50 54.3(8) . . . . ?
C51 N4 C50 C49 -147.0(9) . . . . ?
DY1 N4 C50 C49 20.3(10) . . . . ?
N1 C49 C50 N4 -52.6(11) . . . . ?
C50 N4 C51 C52 -171.9(9) . . . . ?
DY1 N4 C51 C52 22.8(13) . . . . ?
N4 C51 C52 C53 170.3(9) . . . . ?
N4 C51 C52 C57 -5.4(15) . . . . ?
C57 C52 C53 C54 3.8(13) . . . . ?
C51 C52 C53 C54 -172.0(8) . . . . ?
C52 C53 C54 C55 4.0(13) . . . . ?
C52 C53 C54 C58 -179.8(9) . . . . ?
C53 C54 C55 C56 -6.6(13) . . . . ?
C58 C54 C55 C56 177.2(8) . . . . ?
C54 C55 C56 C59 173.3(8) . . . . ?
C54 C55 C56 C57 1.3(12) . . . . ?
CO1 O4 C57 C52 -156.9(6) . . . . ?
DY1 O4 C57 C52 12.3(13) . . . . ?
CO1 O4 C57 C56 24.0(10) . . . . ?
DY1 O4 C57 C56 -166.7(6) . . . . ?
C53 C52 C57 O4 171.9(8) . . . . ?
C51 C52 C57 O4 -12.6(13) . . . . ?
C53 C52 C57 C56 -9.0(12) . . . . ?
C51 C52 C57 C56 166.5(8) . . . . ?
C55 C56 C57 O4 -174.4(7) . . . . ?
C59 C56 C57 O4 14.2(12) . . . . ?
C55 C56 C57 C52 6.5(11) . . . . ?
C59 C56 C57 C52 -164.9(8) . . . . ?
C60 N7 C59 C56 176.0(7) . . . . ?
CO1 N7 C59 C56 -8.5(11) . . . . ?
C55 C56 C59 N7 165.3(8) . . . . ?
C57 C56 C59 N7 -23.2(13) . . . . ?
C59 N7 C60 C61 21.5(11) . . . . ?
CO1 N7 C60 C61 -154.3(6) . . . . ?
C62 N10 C61 C60 -131.4(8) . . . . ?
CO2 N10 C61 C60 55.3(8) . . . . ?
N7 C60 C61 N10 66.4(10) . . . . ?
C61 N10 C62 C63 -173.3(9) . . . . ?
CO2 N10 C62 C63 -0.3(14) . . . . ?
N10 C62 C63 C64 -169.2(10) . . . . ?
N10 C62 C63 C68 19.8(16) . . . . ?
C68 C63 C64 C65 -1.4(16) . . . . ?
C62 C63 C64 C65 -173.0(10) . . . . ?
C63 C64 C65 C66 3.9(16) . . . . ?
C63 C64 C65 C69 -175.9(10) . . . . ?
C64 C65 C66 C67 -2.8(16) . . . . ?
C69 C65 C66 C67 177.0(10) . . . . ?
C65 C66 C67 C68 -0.6(16) . . . . ?
C65 C66 C67 C70 -178.7(10) . . . . ?
CO2 O7 C68 C67 163.2(6) . . . . ?
DY2 O7 C68 C67 -35.3(13) . . . . ?
CO2 O7 C68 C63 -18.4(12) . . . . ?
DY2 O7 C68 C63 143.1(7) . . . . ?
C66 C67 C68 O7 -178.4(9) . . . . ?
C70 C67 C68 O7 -0.4(14) . . . . ?
C66 C67 C68 C63 3.1(13) . . . . ?
C70 C67 C68 C63 -178.9(9) . . . . ?
C64 C63 C68 O7 179.4(9) . . . . ?
C62 C63 C68 O7 -9.8(14) . . . . ?
C64 C63 C68 C67 -2.1(13) . . . . ?
C62 C63 C68 C67 168.6(9) . . . . ?
C71 N14 C70 C67 177.6(9) . . . . ?
DY2 N14 C70 C67 8.9(15) . . . . ?
C66 C67 C70 N14 -170.3(10) . . . . ?
C68 C67 C70 N14 11.7(16) . . . . ?
C70 N14 C71 C72 -110.8(10) . . . . ?
DY2 N14 C71 C72 60.1(9) . . . . ?
C24 N11 C72 C71 141.6(8) . . . . ?
C48 N11 C72 C71 -96.5(9) . . . . ?
DY2 N11 C72 C71 21.2(10) . . . . ?
N14 C71 C72 N11 -52.6(11) . . . . ?
O8 S1 C73 F2 -65.6(11) . . . . ?
O9 S1 C73 F2 175.1(9) . . . . ?
O10 S1 C73 F2 53.8(11) . . . . ?
O8 S1 C73 F3 59.1(10) . . . . ?
O9 S1 C73 F3 -60.2(10) . . . . ?
O10 S1 C73 F3 178.5(9) . . . . ?
O8 S1 C73 F1 178.1(9) . . . . ?
O9 S1 C73 F1 58.7(11) . . . . ?
O10 S1 C73 F1 -62.6(11) . . . . ?
O13 S2 C74 F6 -65.8(11) . . . . ?
O12 S2 C74 F6 54.4(12) . . . . ?
O11 S2 C74 F6 174.1(10) . . . . ?
O13 S2 C74 F5 62.0(10) . . . . ?
O12 S2 C74 F5 -177.8(9) . . . . ?
O11 S2 C74 F5 -58.1(10) . . . . ?
O13 S2 C74 F4 178.4(9) . . . . ?
O12 S2 C74 F4 -61.4(10) . . . . ?
O11 S2 C74 F4 58.3(10) . . . . ?
O14 S3 C75a F8a 44(3) . . . . ?
O16 S3 C75a F8a 162(3) . . . . ?
O15 S3 C75a F8a -79(3) . . . . ?
O14 S3 C75a F7a -177.2(13) . . . . ?
O16 S3 C75a F7a -59.6(17) . . . . ?
O15 S3 C75a F7a 59.4(16) . . . . ?
O14 S3 C75a F9 -67.2(15) . . . . ?
O16 S3 C75a F9 50.4(13) . . . . ?
O15 S3 C75a F9 169.4(13) . . . . ?
O14 S3 C75'b F8'b 117.2(16) . . . . ?
O16 S3 C75'b F8'b -134.3(15) . . . . ?
O15 S3 C75'b F8'b 3.2(18) . . . . ?
O14 S3 C75'b F9 -139.1(15) . . . . ?
O16 S3 C75'b F9 -30.6(16) . . . . ?
O15 S3 C75'b F9 106.9(13) . . . . ?
O14 S3 C75'b F7'b -36(3) . . . . ?
O16 S3 C75'b F7'b 72(4) . . . . ?
O15 S3 C75'b F7'b -150(3) . . . . ?

_refine_diff_density_max         2.422
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.116





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

data_mo_3c_LuZn
_audit_block_doi                 10.5517/ccdc.csd.cc2fr09j
_database_code_depnum_ccdc_archive 'CCDC 2256437'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01139A 2023
loop_
_audit_author_name
_audit_author_address
'Zhi Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mo_3c_LuZn          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alert is caused by the fact that crystal is very small and there is no useful diffraction data at high angle.
;
_vrf_RINTA01_mo_3c_LuZn          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This alert is caused by the fact that crystal is very small and weak diffraction. This is the best data after many tests.
;
_vrf_PLAT306_mo_3c_LuZn          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O19 Check
RESPONSE: This alert is caused by the missing of H bond receptor,which was squeezed  by platon.
;
_vrf_PLAT342_mo_3c_LuZn          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02368 Ang.
RESPONSE: This alert is caused by the fact that crystal is very small and weak diffraction.
;
_vrf_PLAT420_mo_3c_LuZn          
;
PROBLEM: D-H Bond Without Acceptor  O4       --H00B     .     Please Check
RESPONSE: The acceptor of hydrogen bond is diordered solvent, which  was squeezed  by platon.
;
_vrf_PLAT910_mo_3c_LuZn          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note
RESPONSE: The missing reflections are likely overexposed and were omitted during the refinement and integration.
;
_vrf_PLAT420_mo_3c_LuZn_2        
;
PROBLEM: D-H Bond Without Acceptor  N11      --H11B     .     Please Check
RESPONSE: The acceptor of hydrogen bond is diordered solvent, which                 was squeezed  by platon.
;
# Added during the CSD deposition process: Friday 14 April 2023 12:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H126 F9 Lu2 N20 O20 S3 Zn2'
_chemical_formula_weight         3012.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.624(3)
_cell_length_b                   21.239(3)
_cell_length_c                   25.607(4)
_cell_angle_alpha                79.242(3)
_cell_angle_beta                 81.468(4)
_cell_angle_gamma                70.737(4)
_cell_volume                     8348(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    2392
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.46

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             3050
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.561
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54390
_diffrn_reflns_av_unetI/netI     0.1576
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_full        19.782
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             14647
_reflns_number_gt                7873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14647
_refine_ls_number_parameters     1575
_refine_ls_number_restraints     5310
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.817
_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 0.87288(5) 0.73435(3) -0.07459(3) 0.0397(2) Uani 1 1 d . U . . .
ZN1 Zn 0.82990(12) 0.73205(8) 0.05394(7) 0.0379(5) Uani 1 1 d . U . . .
F1 F 0.6191(15) 0.3276(13) 0.1584(9) 0.258(10) Uani 1 1 d . U . . .
O1 O 0.9380(7) 0.7385(5) -0.0023(4) 0.043(3) Uani 1 1 d . U . . .
C1 C 0.8523(11) 0.7451(8) -0.2052(6) 0.058(4) Uani 1 1 d . U . . .
H04K H 0.871296 0.746920 -0.243812 0.070 Uiso 1 1 calc R U . . .
H04L H 0.820699 0.711712 -0.195259 0.070 Uiso 1 1 calc R U . . .
N1 N 0.9296(9) 0.7233(6) -0.1736(5) 0.051(3) Uani 1 1 d . U . . .
LU2 Lu 0.59601(6) 0.76291(4) 0.62841(3) 0.0708(4) Uani 1 1 d . U . . .
ZN2 Zn 0.64401(15) 0.74972(9) 0.50241(7) 0.0599(7) Uani 1 1 d . U . . .
F2 F 0.7202(13) 0.2978(9) 0.1047(7) 0.199(7) Uani 1 1 d . U . . .
O2 O 0.8444(7) 0.6685(5) -0.0007(4) 0.0622(11) Uani 1 1 d . U . . .
C2 C 0.7947(10) 0.8126(8) -0.1943(5) 0.049(4) Uani 1 1 d . U . . .
H02A H 0.737770 0.819964 -0.206090 0.059 Uiso 1 1 calc R U . . .
H02C H 0.818125 0.847678 -0.215535 0.059 Uiso 1 1 calc R U . . .
N2 N 0.7840(8) 0.8205(6) -0.1352(5) 0.044(3) Uani 1 1 d . U . . .
F3 F 0.6726(13) 0.2237(10) 0.1627(8) 0.208(7) Uani 1 1 d . U . . .
O3 O 0.7776(6) 0.8008(5) -0.0215(3) 0.041(3) Uani 1 1 d . U . . .
C3 C 0.7193(10) 0.8733(7) -0.1270(6) 0.043(4) Uani 1 1 d . U . . .
H3 H 0.685827 0.896486 -0.155795 0.052 Uiso 1 1 calc R U . . .
N3 N 0.9745(9) 0.7938(6) -0.1042(5) 0.046(3) Uani 1 1 d . U . . .
F4 F 0.8029(15) 0.9702(11) 0.6020(9) 0.252(9) Uani 1 1 d . U . . .
O4 O 0.7758(6) 0.6881(5) -0.0960(4) 0.047(3) Uani 1 1 d . U . . .
H00A H 0.738153 0.683284 -0.068076 0.070 Uiso 1 1 d R U . . .
H00B H 0.802660 0.645956 -0.102203 0.070 Uiso 1 1 d R U . . .
C4 C 0.6950(10) 0.8989(7) -0.0761(6) 0.044(4) Uani 1 1 d . U . . .
N4 N 0.9679(8) 0.6223(6) -0.0828(4) 0.041(3) Uani 1 1 d . U . . .
S005 S 0.5590(4) 1.0194(3) 0.1737(2) 0.0898(19) Uani 1 1 d . U . . .
F5 F 0.9315(14) 0.9156(13) 0.5711(8) 0.267(11) Uani 1 1 d . U . . .
O5 O 0.6918(8) 0.6981(5) 0.5734(4) 0.063(3) Uani 1 1 d . U . . .
C5 C 0.6368(11) 0.9651(8) -0.0787(6) 0.066(5) Uani 1 1 d . U . . .
H5 H 0.614688 0.987194 -0.111761 0.079 Uiso 1 1 calc R U . . .
N5 N 0.7963(8) 0.8230(6) 0.0851(5) 0.042(3) Uani 1 1 d . U . . .
S006 S 0.8652(5) 0.8642(3) 0.6588(2) 0.095(2) Uani 1 1 d . U . . .
F6 F 0.8367(17) 0.8712(13) 0.5585(7) 0.244(10) Uani 1 1 d . U . . .
O6 O 0.6190(7) 0.8309(5) 0.5552(4) 0.0622(11) Uani 1 1 d . U . . .
C6 C 0.6112(12) 0.9985(8) -0.0351(6) 0.0622(11) Uani 1 1 d . U . . .
N6 N 0.9250(9) 0.6741(6) 0.1069(5) 0.042(3) Uani 1 1 d . U . . .
N7 N 0.7266(7) 0.6937(5) 0.0906(4) 0.034(3) Uani 1 1 d . U . . .
F7 F 0.7204(9) 1.0063(6) 0.1411(5) 0.129(5) Uani 1 1 d . U . . .
O7 O 0.5381(8) 0.7422(5) 0.5578(4) 0.065(3) Uani 1 1 d . U . . .
C7 C 0.6453(11) 0.9657(8) 0.0128(6) 0.0622(11) Uani 1 1 d . U . . .
H7 H 0.629265 0.988702 0.043047 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7284(10) 0.8636(8) -0.0286(6) 0.045(4) Uani 1 1 d . U . . .
F9 F 0.6543(10) 1.0964(6) 0.1770(6) 0.152(6) Uani 1 1 d . U . . .
O9 O 0.7145(15) 0.2731(12) 0.2472(7) 0.209(8) Uani 1 1 d . U . . .
N9 N 0.9199(12) 1.1168(7) 0.2788(6) 0.102(6) Uani 1 1 d . U . . .
H9A H 0.957935 1.121463 0.297005 0.122 Uiso 1 1 calc R U . . .
H9B H 0.883258 1.152674 0.262539 0.122 Uiso 1 1 calc R U . . .
C99 C 0.3515(12) 0.8600(9) 0.2090(7) 0.067(5) Uani 1 1 d . U . . .
H99 H 0.366674 0.819214 0.194380 0.081 Uiso 1 1 calc R U . . .
C98 C 0.4051(12) 0.8695(8) 0.2380(7) 0.056(4) Uani 1 1 d . U . . .
C97 C 0.6592(10) 0.6936(7) 0.1837(6) 0.049(4) Uani 1 1 d . U . . .
H03G H 0.698093 0.649773 0.192439 0.058 Uiso 1 1 calc R U . . .
C96 C 0.6027(10) 0.7220(7) 0.2225(6) 0.046(4) Uani 1 1 d . U . . .
H96 H 0.601653 0.699026 0.258119 0.055 Uiso 1 1 calc R U . . .
C95 C 0.5430(10) 0.7890(7) 0.2083(6) 0.048(4) Uani 1 1 d . U . . .
C94 C 0.5445(10) 0.8208(7) 0.1569(6) 0.045(4) Uani 1 1 d . U . . .
H94 H 0.504106 0.863770 0.147644 0.054 Uiso 1 1 calc R U . . .
C93 C 0.6074(10) 0.7894(7) 0.1165(6) 0.042(4) Uani 1 1 d . U . . .
H93 H 0.610343 0.811828 0.080853 0.050 Uiso 1 1 calc R U . . .
C92 C 0.6633(10) 0.7257(7) 0.1310(6) 0.045(4) Uani 1 1 d . U . . .
C91 C 0.7256(9) 0.6343(7) 0.0870(6) 0.041(4) Uani 1 1 d . U . . .
H91 H 0.683509 0.618976 0.110229 0.049 Uiso 1 1 calc R U . . .
C90 C 0.8077(10) 0.4058(7) 0.0367(6) 0.057(5) Uani 1 1 d . U . . .
H03C H 0.758980 0.409543 0.017720 0.086 Uiso 1 1 calc R U . . .
H03D H 0.795466 0.391638 0.074916 0.086 Uiso 1 1 calc R U . . .
H03E H 0.858925 0.372393 0.022819 0.086 Uiso 1 1 calc R U . . .
C89 C 0.8361(10) 0.6072(7) 0.0103(6) 0.043(4) Uani 1 1 d . U . . .
C88 C 0.7802(10) 0.5880(7) 0.0523(5) 0.037(4) Uani 1 1 d . U . . .
C87 C 0.7705(10) 0.5245(7) 0.0600(6) 0.051(4) Uani 1 1 d . U . . .
H87 H 0.728498 0.514080 0.086496 0.061 Uiso 1 1 calc R U . . .
C86 C 0.8232(10) 0.4745(7) 0.0284(6) 0.048(4) Uani 1 1 d . U . . .
C85 C 0.8822(10) 0.4908(7) -0.0104(6) 0.046(4) Uani 1 1 d . U . . .
H85 H 0.918533 0.457273 -0.030714 0.055 Uiso 1 1 calc R U . . .
C84 C 0.8901(10) 0.5544(8) -0.0206(6) 0.045(4) Uani 1 1 d . U . . .
C83 C 0.9521(12) 0.5680(8) -0.0628(6) 0.0622(11) Uani 1 1 d . U . . .
H83 H 0.987302 0.529575 -0.078285 0.075 Uiso 1 1 calc R U . . .
C82 C 1.0311(11) 0.6220(8) -0.1306(6) 0.0622(11) Uani 1 1 d . U . . .
H00C H 1.066685 0.575145 -0.134562 0.075 Uiso 1 1 calc R U . . .
H00D H 1.069259 0.647875 -0.127020 0.075 Uiso 1 1 calc R U . . .
C81 C 0.9799(10) 0.6547(7) -0.1799(6) 0.047(4) Uani 1 1 d . U . . .
H01C H 1.019776 0.654501 -0.212690 0.056 Uiso 1 1 calc R U . . .
H01D H 0.941851 0.628627 -0.183204 0.056 Uiso 1 1 calc R U . . .
C80 C 0.4554(12) 0.7898(8) 0.7374(6) 0.0622(11) Uani 1 1 d . U . . .
H04Z H 0.429642 0.752930 0.749137 0.075 Uiso 1 1 calc R U . . .
H04D H 0.443360 0.816067 0.767355 0.075 Uiso 1 1 calc R U . . .
C79 C 0.4107(13) 0.8337(9) 0.6931(7) 0.088(5) Uani 1 1 d . U . . .
H04H H 0.424033 0.876781 0.685603 0.106 Uiso 1 1 calc R U . . .
H04I H 0.347999 0.843526 0.701190 0.106 Uiso 1 1 calc R U . . .
C78 C 0.3877(14) 0.7772(8) 0.6317(7) 0.074(5) Uani 1 1 d . U . . .
H03O H 0.332346 0.790585 0.650363 0.089 Uiso 1 1 calc R U . . .
C77 C 0.2605(12) 0.6509(11) 0.5394(8) 0.104(7) Uani 1 1 d . U . . .
H77A H 0.272723 0.603361 0.555110 0.156 Uiso 1 1 calc R U . . .
H77B H 0.250604 0.656109 0.501783 0.156 Uiso 1 1 calc R U . . .
H77C H 0.209390 0.678118 0.558730 0.156 Uiso 1 1 calc R U . . .
C76 C 0.4778(13) 0.7173(8) 0.5550(7) 0.062(4) Uani 1 1 d . U . . .
C75 C 0.3975(14) 0.7374(8) 0.5896(7) 0.072(5) Uani 1 1 d . U . . .
C74 C 0.3305(13) 0.7140(8) 0.5839(7) 0.076(5) Uani 1 1 d . U . . .
H74 H 0.279833 0.724627 0.607609 0.091 Uiso 1 1 calc R U . . .
C73 C 0.3361(13) 0.6743(9) 0.5431(7) 0.074(5) Uani 1 1 d . U . . .
C72 C 0.4110(13) 0.6607(8) 0.5114(7) 0.065(5) Uani 1 1 d . U . . .
H72 H 0.416339 0.634287 0.484203 0.078 Uiso 1 1 calc R U . . .
C71 C 0.4777(13) 0.6809(8) 0.5148(7) 0.060(4) Uani 1 1 d . U . . .
C70 C 0.5549(12) 0.6562(8) 0.4779(6) 0.058(4) Uani 1 1 d . U . . .
H70 H 0.552518 0.623358 0.458072 0.070 Uiso 1 1 calc R U . . .
C69 C 0.7312(11) 0.6272(8) 0.3368(6) 0.064(5) Uani 1 1 d . U . . .
H03I H 0.726941 0.646290 0.300300 0.077 Uiso 1 1 calc R U . . .
C68 C 0.6756(12) 0.6623(8) 0.3752(7) 0.071(5) Uani 1 1 d . U . . .
H68 H 0.633350 0.704024 0.365156 0.085 Uiso 1 1 calc R U . . .
C67 C 0.6830(12) 0.6352(8) 0.4290(6) 0.059(4) Uani 1 1 d . U . . .
N15 N 0.6236(10) 0.6717(6) 0.4685(5) 0.061(4) Uani 1 1 d . U . . .
O15 O 0.7842(12) 0.8591(9) 0.6746(6) 0.140(6) Uani 1 1 d . U . . .
C66 C 0.7455(12) 0.5761(8) 0.4414(7) 0.067(5) Uani 1 1 d . U . . .
H66 H 0.751675 0.558558 0.478035 0.081 Uiso 1 1 calc R U . . .
C65 C 0.8008(12) 0.5401(8) 0.4035(6) 0.060(5) Uani 1 1 d . U . . .
H65 H 0.843473 0.498713 0.413845 0.072 Uiso 1 1 calc R U . . .
C64 C 0.7918(12) 0.5665(8) 0.3493(6) 0.063(4) Uani 1 1 d . U . . .
C63 C 0.9301(14) 0.4130(9) 0.3289(7) 0.078(5) Uani 1 1 d . U . . .
H63 H 0.976619 0.426395 0.335144 0.094 Uiso 1 1 calc R U . . .
C62 C 0.9380(15) 0.3442(9) 0.3341(7) 0.079(5) Uani 1 1 d . U . . .
H62 H 0.990083 0.310742 0.343407 0.095 Uiso 1 1 calc R U . . .
C61 C 0.8694(15) 0.3255(9) 0.3256(7) 0.076(5) Uani 1 1 d . U . . .
C60 C 0.7942(13) 0.3732(8) 0.3096(6) 0.0622(11) Uani 1 1 d . U . . .
H60 H 0.748298 0.360339 0.301755 0.075 Uiso 1 1 calc R U . . .
N8 N 0.8876(8) 0.8608(6) 0.2784(5) 0.048(3) Uani 1 1 d . U . . .
F8 F 0.6300(9) 1.0889(6) 0.0988(6) 0.124(5) Uani 1 1 d . U . . .
O8 O 0.7292(8) 0.7458(7) 0.6615(5) 0.090(4) Uani 1 1 d . U . . .
H01A H 0.765679 0.763237 0.636543 0.136 Uiso 1 1 d R U . . .
H01B H 0.760349 0.700711 0.667269 0.136 Uiso 1 1 d R U . . .
C8 C 0.7031(11) 0.8993(7) 0.0179(6) 0.054(4) Uani 1 1 d . U . . .
C10 C 0.5487(14) 1.0700(8) -0.0410(7) 0.108(7) Uani 1 1 d . U . . .
H04T H 0.579800 1.101951 -0.056762 0.162 Uiso 1 1 calc R U . . .
H04U H 0.520889 1.080602 -0.005790 0.162 Uiso 1 1 calc R U . . .
H04V H 0.505173 1.073214 -0.064206 0.162 Uiso 1 1 calc R U . . .
O10 O 0.8275(18) 0.2247(16) 0.1861(13) 0.306(13) Uani 1 1 d . U . . .
N10 N 0.8473(9) 0.5316(6) 0.3099(5) 0.060(4) Uani 1 1 d . U . . .
C11 C 0.7408(11) 0.8782(8) 0.0672(6) 0.051(4) Uani 1 1 d . U . . .
H11 H 0.721403 0.910612 0.090960 0.061 Uiso 1 1 calc R U . . .
O11 O 0.7820(12) 0.3430(11) 0.1839(8) 0.185(7) Uani 1 1 d . U . . .
N11 N 0.8741(12) 0.2562(7) 0.3297(6) 0.112(7) Uani 1 1 d . U . . .
H11A H 0.921662 0.224034 0.337861 0.135 Uiso 1 1 calc R U . . .
H11B H 0.829380 0.245743 0.324102 0.135 Uiso 1 1 calc R U . . .
C119 C 0.5738(12) 0.8673(7) 0.7188(6) 0.0622(11) Uani 1 1 d . U . . .
H05A H 0.512719 0.891857 0.727645 0.075 Uiso 1 1 calc R U . . .
H05B H 0.608612 0.891671 0.729729 0.075 Uiso 1 1 calc R U . . .
C118 C 0.6025(11) 0.9191(8) 0.6332(6) 0.0622(11) Uani 1 1 d . U . . .
H118 H 0.606229 0.951394 0.653167 0.075 Uiso 1 1 calc R U . . .
C117 C 0.6220(12) 1.1001(8) 0.4856(7) 0.077(6) Uani 1 1 d . U . . .
H04A H 0.575338 1.125164 0.463212 0.115 Uiso 1 1 calc R U . . .
H04B H 0.676974 1.099137 0.465140 0.115 Uiso 1 1 calc R U . . .
H04C H 0.615453 1.122138 0.517053 0.115 Uiso 1 1 calc R U . . .
C116 C 0.6161(12) 0.8938(8) 0.5403(6) 0.064(4) Uani 1 1 d . U . . .
C115 C 0.6121(11) 0.9384(8) 0.5753(6) 0.058(4) Uani 1 1 d . U . . .
C114 C 0.6156(11) 1.0022(8) 0.5570(6) 0.062(4) Uani 1 1 d . U . . .
H114 H 0.615416 1.029764 0.582308 0.074 Uiso 1 1 calc R U . . .
C113 C 0.6193(12) 1.0286(8) 0.5034(6) 0.0622(11) Uani 1 1 d . U . . .
C112 C 0.6123(12) 0.9892(8) 0.4698(6) 0.069(5) Uani 1 1 d . U . . .
H112 H 0.607442 1.008084 0.433262 0.082 Uiso 1 1 calc R U . . .
C111 C 0.6118(11) 0.9228(8) 0.4846(6) 0.059(4) Uani 1 1 d . U . . .
C110 C 0.5958(11) 0.8921(8) 0.4432(6) 0.061(4) Uani 1 1 d . U . . .
H110 H 0.587157 0.919815 0.409489 0.073 Uiso 1 1 calc R U . . .
C109 C 0.5883(11) 0.8307(8) 0.2989(7) 0.057(4) Uani 1 1 d . U . . .
H03F H 0.620676 0.838199 0.265818 0.068 Uiso 1 1 calc R U . . .
C108 C 0.6178(12) 0.8353(7) 0.3480(6) 0.060(4) Uani 1 1 d . U . . .
H108 H 0.668804 0.846445 0.347572 0.072 Uiso 1 1 calc R U . . .
C107 C 0.5687(12) 0.8228(7) 0.3967(7) 0.053(4) Uani 1 1 d . U . . .
C106 C 0.4962(11) 0.8051(7) 0.3950(6) 0.052(4) Uani 1 1 d . U . . .
H106 H 0.464033 0.795620 0.427684 0.063 Uiso 1 1 calc R U . . .
C105 C 0.4689(11) 0.8006(7) 0.3486(7) 0.055(4) Uani 1 1 d . U . . .
H105 H 0.419450 0.787295 0.349588 0.066 Uiso 1 1 calc R U . . .
C104 C 0.5136(12) 0.8156(8) 0.2995(6) 0.053(4) Uani 1 1 d . U . . .
C103 C 0.3854(11) 0.9330(8) 0.2568(6) 0.057(4) Uani 1 1 d . U . . .
H103 H 0.425051 0.942913 0.274545 0.068 Uiso 1 1 calc R U . . .
C102 C 0.3070(13) 0.9782(8) 0.2479(7) 0.064(5) Uani 1 1 d . U . . .
H03H H 0.291625 1.019549 0.261666 0.077 Uiso 1 1 calc R U . . .
C101 C 0.2499(14) 0.9683(9) 0.2209(8) 0.073(5) Uani 1 1 d . U . . .
C100 C 0.2696(13) 0.9111(9) 0.1993(8) 0.082(5) Uani 1 1 d . U . . .
H04M H 0.231200 0.904397 0.178509 0.098 Uiso 1 1 calc R U . . .
N12 N 0.4823(9) 0.8175(6) 0.2509(5) 0.054(4) Uani 1 1 d . U . . .
O12 O 0.5842(11) 0.9861(7) 0.2266(5) 0.135(6) Uani 1 1 d . U . . .
N13 N 0.1676(11) 1.0200(8) 0.2131(7) 0.111(6) Uani 1 1 d . U . . .
H13A H 0.155013 1.058019 0.226136 0.133 Uiso 1 1 calc R U . . .
H13B H 0.130409 1.013280 0.195355 0.133 Uiso 1 1 calc R U . . .
O13 O 0.5657(9) 0.9741(6) 0.1366(5) 0.088(4) Uani 1 1 d . U . . .
C128 C 0.6303(13) 0.6036(10) -0.0450(9) 0.106(7) Uani 1 1 d . U . . .
H12 H 0.677659 0.582940 -0.070370 0.159 Uiso 1 1 calc R U . . .
H05H H 0.576092 0.604597 -0.056311 0.159 Uiso 1 1 calc R U . . .
H05I H 0.638252 0.577035 -0.009385 0.159 Uiso 1 1 calc R U . . .
C127 C 0.5078(19) 0.7235(14) 0.0094(11) 0.205(13) Uani 1 1 d . U . . .
H05M H 0.537595 0.736375 0.033886 0.307 Uiso 1 1 calc R U . . .
H05N H 0.506489 0.677249 0.021803 0.307 Uiso 1 1 calc R U . . .
H05O H 0.449064 0.754242 0.008374 0.307 Uiso 1 1 calc R U . . .
C126 C 0.5739(16) 0.7908(12) -0.0509(12) 0.158(10) Uani 1 1 d . U . . .
H05D H 0.606353 0.797418 -0.085535 0.237 Uiso 1 1 calc R U . . .
H05E H 0.608215 0.788736 -0.022245 0.237 Uiso 1 1 calc R U . . .
H05F H 0.520726 0.828550 -0.048825 0.237 Uiso 1 1 calc R U . . .
C125 C 0.5533(15) 0.7273(12) -0.0449(9) 0.090(6) Uani 1 1 d . U . . .
C124 C 0.506(2) 0.7307(14) -0.0881(13) 0.204(12) Uani 1 1 d . U . . .
H05J H 0.458948 0.772873 -0.092281 0.306 Uiso 1 1 d R U . . .
H05K H 0.484037 0.692368 -0.082241 0.306 Uiso 1 1 d R U . . .
H05L H 0.546347 0.728433 -0.120471 0.306 Uiso 1 1 d R U . . .
C123 C 0.6439(16) 1.0516(10) 0.1477(10) 0.095(6) Uani 1 1 d . U . . .
O20 O 0.6326(14) 0.9936(7) 0.3242(5) 0.121(5) Uani 1 1 d G U . . .
H20S H 0.586222 1.019019 0.309770 0.182 Uiso 1 1 d G U . . .
H20U H 0.675085 0.985696 0.299377 0.182 Uiso 1 1 d G U . . .
C122 C 0.696(2) 0.277(2) 0.1538(14) 0.153(7) Uani 1 1 d . U . . .
C121 C 0.859(3) 0.909(2) 0.5822(14) 0.185(10) Uani 1 1 d . U . . .
C120 C 0.5946(13) 0.7988(8) 0.7485(6) 0.079(5) Uani 1 1 d . U . . .
H03Q H 0.577758 0.800991 0.786979 0.095 Uiso 1 1 calc R U . . .
H03R H 0.657167 0.776440 0.743747 0.095 Uiso 1 1 calc R U . . .
C13 C 0.9002(11) 0.8343(8) 0.1367(6) 0.053(4) Uani 1 1 d . U . . .
H13 H 0.938535 0.833219 0.105218 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9245(11) 0.8444(7) 0.1836(6) 0.055(4) Uani 1 1 d . U . . .
H14 H 0.978863 0.849798 0.183935 0.065 Uiso 1 1 calc R U . . .
O14 O 0.4846(9) 1.0770(6) 0.1727(5) 0.095(5) Uani 1 1 d . U . . .
N14 N 0.7784(9) 0.7262(6) 0.4752(5) 0.055(3) Uani 1 1 d . U . . .
C15 C 0.8678(12) 0.8465(7) 0.2307(6) 0.049(4) Uani 1 1 d . U . . .
C47 C 1.1220(10) 0.7167(8) 0.0692(7) 0.052(4) Uani 1 1 d . U . . .
H47 H 1.144272 0.695755 0.102443 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7919(12) 0.8366(8) 0.2275(6) 0.057(4) Uani 1 1 d . U . . .
H16 H 0.751494 0.839043 0.258097 0.068 Uiso 1 1 calc R U . . .
O16 O 0.9332(15) 0.8058(10) 0.6536(8) 0.222(10) Uani 1 1 d . U . . .
N16 N 0.5918(8) 0.8322(6) 0.4458(5) 0.050(3) Uani 1 1 d . U . . .
C17 C 0.7721(11) 0.8232(8) 0.1814(6) 0.053(4) Uani 1 1 d . U . . .
H03N H 0.721355 0.811775 0.181643 0.063 Uiso 1 1 calc R U . . .
O17 O 0.8939(12) 0.9017(11) 0.6894(8) 0.169(7) Uani 1 1 d . U . . .
N17 N 0.6205(11) 0.6486(7) 0.6718(5) 0.081(4) Uani 1 1 d . U . . .
C18 C 0.9008(12) 0.9255(9) 0.2748(6) 0.054(4) Uani 1 1 d . U . . .
O18 O 0.6289(9) 0.6713(8) -0.0433(6) 0.099(4) Uani 1 1 d . U . . .
N18 N 0.4421(11) 0.7957(7) 0.6460(6) 0.075(4) Uani 1 1 d . U . . .
C19 C 0.8453(12) 0.9821(8) 0.2488(6) 0.056(4) Uani 1 1 d . U . . .
H19 H 0.801427 0.977498 0.231295 0.067 Uiso 1 1 calc R U . . .
O19 O 1.0226(7) 0.7183(5) 0.4161(5) 0.071(4) Uani 1 1 d . U . . .
N19 N 0.5900(10) 0.8667(7) 0.6614(5) 0.074(4) Uani 1 1 d . U . . .
C20 C 0.8523(13) 1.0485(9) 0.2474(7) 0.077(5) Uani 1 1 d . U . . .
H03J H 0.815207 1.087715 0.228721 0.092 Uiso 1 1 calc R U . . .
N20 N 0.5491(11) 0.7585(7) 0.7294(6) 0.079(4) Uani 1 1 d . U . . .
C21 C 0.9176(15) 1.0514(10) 0.2755(7) 0.077(5) Uani 1 1 d . U . . .
C22 C 0.9757(12) 0.9950(9) 0.3013(7) 0.068(5) Uani 1 1 d . U . . .
H22 H 1.021055 0.998264 0.318198 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8247(11) 0.8261(7) 0.1351(6) 0.042(4) Uani 1 1 d . U . . .
C28 C 0.8414(11) 0.7282(8) 0.3806(6) 0.0622(11) Uani 1 1 d . U . . .
H28 H 0.847223 0.681730 0.383065 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8611(11) 0.8296(8) 0.3280(6) 0.056(4) Uani 1 1 d . U . . .
C25 C 0.8277(11) 0.8628(8) 0.3730(6) 0.0622(11) Uani 1 1 d . U . . .
H25 H 0.824067 0.908663 0.371382 0.075 Uiso 1 1 calc R U . . .
C29 C 0.8678(10) 0.7627(8) 0.3335(6) 0.053(4) Uani 1 1 d . U . . .
H29 H 0.891510 0.739174 0.303931 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8003(11) 0.8276(8) 0.4196(6) 0.0622(11) Uani 1 1 d . U . . .
H26 H 0.776438 0.850573 0.449458 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9629(13) 0.9320(9) 0.3006(7) 0.071(5) Uani 1 1 d . U . . .
H23 H 0.999618 0.892425 0.319176 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8064(11) 0.7617(7) 0.4240(6) 0.053(4) Uani 1 1 d . U . . .
C31 C 0.8264(13) 0.6267(8) 0.5404(7) 0.069(5) Uani 1 1 d . U . . .
C30 C 0.8368(14) 0.6730(8) 0.4923(7) 0.078(5) Uani 1 1 d . U . . .
H30 H 0.891066 0.662964 0.472123 0.094 Uiso 1 1 calc R U . . .
C32 C 0.8998(15) 0.5695(9) 0.5504(8) 0.098(6) Uani 1 1 d . U . . .
H04F H 0.951593 0.563962 0.527686 0.117 Uiso 1 1 calc R U . . .
C40 C 0.5780(12) 0.6897(7) 0.7553(6) 0.0622(11) Uani 1 1 d . U . . .
H03A H 0.547431 0.685716 0.791439 0.075 Uiso 1 1 calc R U . . .
H03B H 0.639986 0.676369 0.759248 0.075 Uiso 1 1 calc R U . . .
C39 C 0.5613(12) 0.6422(8) 0.7226(6) 0.0622(11) Uani 1 1 d . U . . .
H39 H 0.576469 0.595253 0.741311 0.075 Uiso 1 1 calc R U . . .
H03M H 0.500709 0.657169 0.714759 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8177(15) 0.5342(10) 0.6303(8) 0.096(6) Uani 1 1 d . U . . .
H04G H 0.813849 0.501669 0.660810 0.115 Uiso 1 1 calc R U . . .
C33 C 0.8921(16) 0.5199(10) 0.5967(8) 0.100(6) Uani 1 1 d . U . . .
C35 C 0.7517(15) 0.5890(9) 0.6238(7) 0.081(5) Uani 1 1 d . U . . .
C36 C 0.7550(13) 0.6395(8) 0.5786(6) 0.063(4) Uani 1 1 d . U . . .
C37 C 0.9734(15) 0.4560(10) 0.6077(9) 0.135(10) Uani 1 1 d . U . . .
H05Y H 1.015492 0.453853 0.576380 0.202 Uiso 1 1 calc R U . . .
H05Z H 0.956222 0.415047 0.614731 0.202 Uiso 1 1 calc R U . . .
H05C H 0.998869 0.459509 0.638759 0.202 Uiso 1 1 calc R U . . .
C59 C 0.7884(14) 0.4423(9) 0.3055(7) 0.077(5) Uani 1 1 d . U . . .
H04J H 0.736932 0.476398 0.296103 0.092 Uiso 1 1 calc R U . . .
C58 C 0.8558(15) 0.4600(9) 0.3149(7) 0.068(5) Uani 1 1 d . U . . .
C41 C 0.9869(12) 0.7674(7) -0.1921(6) 0.0622(11) Uani 1 1 d . U . . .
H01E H 1.047130 0.739270 -0.188359 0.075 Uiso 1 1 calc R U . . .
H01F H 0.981496 0.785039 -0.230438 0.075 Uiso 1 1 calc R U . . .
C42 C 0.9673(11) 0.8250(7) -0.1623(6) 0.052(4) Uani 1 1 d . U . . .
H02D H 0.908871 0.855992 -0.167562 0.062 Uiso 1 1 calc R U . . .
H02E H 1.008740 0.850363 -0.174453 0.062 Uiso 1 1 calc R U . . .
C43 C 1.0359(11) 0.8004(7) -0.0841(6) 0.045(4) Uani 1 1 d . U . . .
H43 H 1.069221 0.825367 -0.106438 0.054 Uiso 1 1 calc R U . . .
C44 C 1.0604(11) 0.7732(7) -0.0299(6) 0.044(4) Uani 1 1 d . U . . .
C46 C 1.1686(10) 0.7487(8) 0.0307(7) 0.055(4) Uani 1 1 d . U . . .
C45 C 1.1373(11) 0.7760(8) -0.0183(7) 0.055(4) Uani 1 1 d . U . . .
H45 H 1.169866 0.797383 -0.044917 0.066 Uiso 1 1 calc R U . . .
C48 C 1.0406(10) 0.7151(7) 0.0593(6) 0.040(4) Uani 1 1 d . U . . .
C49 C 1.0097(11) 0.7414(7) 0.0080(6) 0.042(4) Uani 1 1 d . U . . .
C38 C 0.6807(13) 0.5980(9) 0.6658(7) 0.076(5) Uani 1 1 d . U . . .
H04E H 0.681590 0.559531 0.691755 0.091 Uiso 1 1 calc R U . . .
S04E S 0.7466(5) 0.2907(5) 0.2044(4) 0.139(3) Uani 1 1 d . U . . .
C50 C 1.2577(12) 0.7484(11) 0.0423(9) 0.112(8) Uani 1 1 d . U . . .
H04N H 1.261518 0.794347 0.033682 0.169 Uiso 1 1 calc R U . . .
H04O H 1.302471 0.718919 0.020384 0.169 Uiso 1 1 calc R U . . .
H04P H 1.265457 0.731786 0.080148 0.169 Uiso 1 1 calc R U . . .
C51 C 0.9994(11) 0.6781(7) 0.1040(6) 0.046(4) Uani 1 1 d . U . . .
H51 H 1.032103 0.655342 0.133298 0.055 Uiso 1 1 calc R U . . .
C54 C 0.8657(10) 0.5416(8) 0.2105(6) 0.052(4) Uani 1 1 d . U . . .
H54 H 0.853363 0.500769 0.211225 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8836(10) 0.5786(8) 0.1625(6) 0.051(4) Uani 1 1 d . U . . .
H53 H 0.882424 0.562345 0.130568 0.062 Uiso 1 1 calc R U . . .
C52 C 0.9028(10) 0.6370(7) 0.1582(6) 0.046(4) Uani 1 1 d . U . . .
C57 C 0.9037(11) 0.6619(8) 0.2077(6) 0.061(4) Uani 1 1 d . U . . .
H57 H 0.915758 0.702586 0.207835 0.073 Uiso 1 1 calc R U . . .
C56 C 0.8859(11) 0.6221(8) 0.2539(7) 0.059(4) Uani 1 1 d . U . . .
H56 H 0.887949 0.636916 0.286323 0.070 Uiso 1 1 calc R U . . .
C55 C 0.8660(11) 0.5652(8) 0.2586(7) 0.059(4) Uani 1 1 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
LU1 O2 2.224(10) . ?
LU1 O3 2.225(8) . ?
LU1 O1 2.309(10) . ?
LU1 O4 2.319(9) . ?
LU1 N3 2.386(13) . ?
LU1 N2 2.402(12) . ?
LU1 N4 2.410(11) . ?
LU1 N1 2.595(12) . ?
LU1 ZN1 3.2572(18) . ?
ZN1 O2 2.055(9) . ?
ZN1 N5 2.100(11) . ?
ZN1 N6 2.141(14) . ?
ZN1 O1 2.155(10) . ?
ZN1 N7 2.156(11) . ?
ZN1 O3 2.286(10) . ?
F1 C122 1.38(4) . ?
O1 C49 1.280(17) . ?
C1 C2 1.488(19) . ?
C1 N1 1.516(19) . ?
C1 H04K 0.9900 . ?
C1 H04L 0.9900 . ?
N1 C81 1.446(16) . ?
N1 C41 1.518(19) . ?
LU2 O6 2.210(10) . ?
LU2 O5 2.242(10) . ?
LU2 O7 2.342(12) . ?
LU2 O8 2.380(13) . ?
LU2 N17 2.402(15) . ?
LU2 N18 2.416(17) . ?
LU2 N19 2.471(13) . ?
LU2 N20 2.581(14) . ?
LU2 ZN2 3.248(2) . ?
ZN2 O5 2.061(11) . ?
ZN2 N16 2.084(13) . ?
ZN2 O7 2.120(11) . ?
ZN2 N15 2.147(13) . ?
ZN2 N14 2.158(14) . ?
ZN2 O6 2.281(9) . ?
F2 C122 1.31(3) . ?
O2 C89 1.328(16) . ?
C2 N2 1.533(17) . ?
C2 H02A 0.9900 . ?
C2 H02C 0.9900 . ?
N2 C3 1.298(16) . ?
F3 C122 1.27(3) . ?
O3 C9 1.309(16) . ?
C3 C4 1.457(19) . ?
C3 H3 0.9500 . ?
N3 C43 1.265(18) . ?
N3 C42 1.517(18) . ?
F4 C121 1.46(4) . ?
O4 H00A 0.8928 . ?
O4 H00B 0.8918 . ?
C4 C9 1.39(2) . ?
C4 C5 1.415(19) . ?
N4 C83 1.268(18) . ?
N4 C82 1.490(17) . ?
S005 O14 1.424(12) . ?
S005 O13 1.440(12) . ?
S005 O12 1.458(14) . ?
S005 C123 1.76(3) . ?
F5 C121 1.25(4) . ?
O5 C36 1.336(18) . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
N5 C11 1.284(17) . ?
N5 C12 1.447(19) . ?
S006 O15 1.381(17) . ?
S006 O16 1.388(17) . ?
S006 O17 1.44(2) . ?
S006 C121 2.01(3) . ?
F6 C121 1.25(5) . ?
O6 C116 1.307(17) . ?
C6 C7 1.39(2) . ?
C6 C10 1.53(2) . ?
N6 C51 1.259(18) . ?
N6 C52 1.464(18) . ?
N7 C91 1.289(16) . ?
N7 C92 1.451(16) . ?
F7 C123 1.33(2) . ?
O7 C76 1.29(2) . ?
C7 C8 1.417(19) . ?
C7 H7 0.9500 . ?
C9 C8 1.466(19) . ?
F9 C123 1.38(2) . ?
O9 S04E 1.195(16) . ?
N9 C21 1.42(2) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
C99 C98 1.33(2) . ?
C99 C100 1.45(2) . ?
C99 H99 0.9500 . ?
C98 N12 1.43(2) . ?
C98 C103 1.43(2) . ?
C97 C96 1.346(18) . ?
C97 C92 1.396(19) . ?
C97 H03G 0.9500 . ?
C96 C95 1.458(19) . ?
C96 H96 0.9500 . ?
C95 C94 1.364(19) . ?
C95 N12 1.444(17) . ?
C94 C93 1.445(18) . ?
C94 H94 0.9500 . ?
C93 C92 1.384(18) . ?
C93 H93 0.9500 . ?
C91 C88 1.442(17) . ?
C91 H91 0.9500 . ?
C90 C86 1.533(19) . ?
C90 H03C 0.9800 . ?
C90 H03D 0.9800 . ?
C90 H03E 0.9800 . ?
C89 C88 1.406(19) . ?
C89 C84 1.465(18) . ?
C88 C87 1.386(19) . ?
C87 C86 1.431(18) . ?
C87 H87 0.9500 . ?
C86 C85 1.370(19) . ?
C85 C84 1.375(19) . ?
C85 H85 0.9500 . ?
C84 C83 1.43(2) . ?
C83 H83 0.9500 . ?
C82 C81 1.55(2) . ?
C82 H00C 0.9900 . ?
C82 H00D 0.9900 . ?
C81 H01C 0.9900 . ?
C81 H01D 0.9900 . ?
C80 C79 1.45(2) . ?
C80 N20 1.48(2) . ?
C80 H04Z 0.9900 . ?
C80 H04D 0.9900 . ?
C79 N18 1.509(19) . ?
C79 H04H 0.9900 . ?
C79 H04I 0.9900 . ?
C78 N18 1.22(2) . ?
C78 C75 1.45(2) . ?
C78 H03O 0.9500 . ?
C77 C73 1.52(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76 C71 1.40(2) . ?
C76 C75 1.47(2) . ?
C75 C74 1.40(2) . ?
C74 C73 1.43(2) . ?
C74 H74 0.9500 . ?
C73 C72 1.36(2) . ?
C72 C71 1.33(2) . ?
C72 H72 0.9500 . ?
C71 C70 1.48(2) . ?
C70 N15 1.27(2) . ?
C70 H70 0.9500 . ?
C69 C64 1.37(2) . ?
C69 C68 1.388(19) . ?
C69 H03I 0.9500 . ?
C68 C67 1.40(2) . ?
C68 H68 0.9500 . ?
C67 C66 1.36(2) . ?
C67 N15 1.446(18) . ?
C66 C65 1.39(2) . ?
C66 H66 0.9500 . ?
C65 C64 1.41(2) . ?
C65 H65 0.9500 . ?
C64 N10 1.404(18) . ?
C63 C58 1.36(2) . ?
C63 C62 1.41(2) . ?
C63 H63 0.9500 . ?
C62 C61 1.38(3) . ?
C62 H62 0.9500 . ?
C61 C60 1.39(2) . ?
C61 N11 1.43(2) . ?
C60 C59 1.42(2) . ?
C60 H60 0.9500 . ?
N8 C24 1.398(18) . ?
N8 C15 1.421(19) . ?
N8 C18 1.446(19) . ?
F8 C123 1.36(2) . ?
O8 H01A 0.9265 . ?
O8 H01B 0.9217 . ?
C8 C11 1.42(2) . ?
C10 H04T 0.9800 . ?
C10 H04U 0.9800 . ?
C10 H04V 0.9800 . ?
O10 S04E 1.68(3) . ?
N10 C55 1.416(19) . ?
N10 C58 1.46(2) . ?
C11 H11 0.9500 . ?
O11 S04E 1.407(18) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
C119 N19 1.455(18) . ?
C119 C120 1.47(2) . ?
C119 H05A 0.9900 . ?
C119 H05B 0.9900 . ?
C118 N19 1.271(18) . ?
C118 C115 1.46(2) . ?
C118 H118 0.9500 . ?
C117 C113 1.51(2) . ?
C117 H04A 0.9800 . ?
C117 H04B 0.9800 . ?
C117 H04C 0.9800 . ?
C116 C115 1.40(2) . ?
C116 C111 1.45(2) . ?
C115 C114 1.37(2) . ?
C114 C113 1.38(2) . ?
C114 H114 0.9500 . ?
C113 C112 1.35(2) . ?
C112 C111 1.39(2) . ?
C112 H112 0.9500 . ?
C111 C110 1.44(2) . ?
C110 N16 1.286(17) . ?
C110 H110 0.9500 . ?
C109 C104 1.38(2) . ?
C109 C108 1.45(2) . ?
C109 H03F 0.9500 . ?
C108 C107 1.42(2) . ?
C108 H108 0.9500 . ?
C107 C106 1.38(2) . ?
C107 N16 1.43(2) . ?
C106 C105 1.36(2) . ?
C106 H106 0.9500 . ?
C105 C104 1.40(2) . ?
C105 H105 0.9500 . ?
C104 N12 1.41(2) . ?
C103 C102 1.36(2) . ?
C103 H103 0.9500 . ?
C102 C101 1.34(2) . ?
C102 H03H 0.9500 . ?
C101 C100 1.35(2) . ?
C101 N13 1.46(2) . ?
C100 H04M 0.9500 . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
C128 O18 1.44(2) . ?
C128 H12 0.9800 . ?
C128 H05H 0.9800 . ?
C128 H05I 0.9800 . ?
C127 C125 1.48(3) . ?
C127 H05M 0.9800 . ?
C127 H05N 0.9800 . ?
C127 H05O 0.9800 . ?
C126 C125 1.47(3) . ?
C126 H05D 0.9800 . ?
C126 H05E 0.9800 . ?
C126 H05F 0.9800 . ?
C125 O18 1.42(2) . ?
C125 C124 1.42(3) . ?
C124 H05J 0.9799 . ?
C124 H05K 0.9799 . ?
C124 H05L 0.9801 . ?
O20 H20S 0.8705 . ?
O20 H20U 0.8708 . ?
C122 S04E 1.77(3) . ?
C120 N20 1.50(2) . ?
C120 H03Q 0.9900 . ?
C120 H03R 0.9900 . ?
C13 C12 1.33(2) . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.41(2) . ?
C14 H14 0.9500 . ?
N14 C30 1.276(19) . ?
N14 C27 1.478(18) . ?
C15 C16 1.36(2) . ?
C47 C46 1.38(2) . ?
C47 C48 1.43(2) . ?
C47 H47 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 C12 1.370(19) . ?
C17 H03N 0.9500 . ?
N17 C38 1.22(2) . ?
N17 C39 1.522(19) . ?
C18 C23 1.36(2) . ?
C18 C19 1.38(2) . ?
C19 C20 1.45(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.41(3) . ?
C20 H03J 0.9500 . ?
N20 C40 1.442(18) . ?
C21 C22 1.39(2) . ?
C22 C23 1.43(2) . ?
C22 H22 0.9500 . ?
C28 C29 1.38(2) . ?
C28 C27 1.384(19) . ?
C28 H28 0.9500 . ?
C24 C29 1.37(2) . ?
C24 C25 1.410(19) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C26 C27 1.354(19) . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C31 C36 1.41(2) . ?
C31 C32 1.42(2) . ?
C31 C30 1.45(2) . ?
C30 H30 0.9500 . ?
C32 C33 1.45(3) . ?
C32 H04F 0.9500 . ?
C40 C39 1.54(2) . ?
C40 H03A 0.9900 . ?
C40 H03B 0.9900 . ?
C39 H39 0.9900 . ?
C39 H03M 0.9900 . ?
C34 C35 1.31(2) . ?
C34 C33 1.38(3) . ?
C34 H04G 0.9500 . ?
C33 C37 1.58(3) . ?
C35 C36 1.43(2) . ?
C35 C38 1.46(2) . ?
C37 H05Y 0.9800 . ?
C37 H05Z 0.9800 . ?
C37 H05C 0.9800 . ?
C59 C58 1.36(3) . ?
C59 H04J 0.9500 . ?
C41 C42 1.480(19) . ?
C41 H01E 0.9900 . ?
C41 H01F 0.9900 . ?
C42 H02D 0.9900 . ?
C42 H02E 0.9900 . ?
C43 C44 1.46(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.38(2) . ?
C44 C49 1.41(2) . ?
C46 C45 1.38(2) . ?
C46 C50 1.55(2) . ?
C45 H45 0.9500 . ?
C48 C49 1.43(2) . ?
C48 C51 1.48(2) . ?
C38 H04E 0.9500 . ?
C50 H04N 0.9800 . ?
C50 H04O 0.9800 . ?
C50 H04P 0.9800 . ?
C51 H51 0.9500 . ?
C54 C53 1.38(2) . ?
C54 C55 1.42(2) . ?
C54 H54 0.9500 . ?
C53 C52 1.36(2) . ?
C53 H53 0.9500 . ?
C52 C57 1.47(2) . ?
C57 C56 1.37(2) . ?
C57 H57 0.9500 . ?
C56 C55 1.33(2) . ?
C56 H56 0.9500 . ?

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
O2 LU1 O3 72.8(3) . . ?
O2 LU1 O1 66.1(4) . . ?
O3 LU1 O1 70.9(3) . . ?
O2 LU1 O4 74.5(4) . . ?
O3 LU1 O4 94.5(3) . . ?
O1 LU1 O4 140.4(3) . . ?
O2 LU1 N3 135.8(5) . . ?
O3 LU1 N3 102.6(4) . . ?
O1 LU1 N3 70.9(4) . . ?
O4 LU1 N3 148.4(4) . . ?
O2 LU1 N2 133.1(4) . . ?
O3 LU1 N2 76.0(4) . . ?
O1 LU1 N2 132.5(4) . . ?
O4 LU1 N2 74.0(4) . . ?
N3 LU1 N2 84.5(4) . . ?
O2 LU1 N4 73.8(4) . . ?
O3 LU1 N4 146.3(4) . . ?
O1 LU1 N4 91.2(4) . . ?
O4 LU1 N4 81.2(4) . . ?
N3 LU1 N4 97.8(4) . . ?
N2 LU1 N4 133.0(4) . . ?
O2 LU1 N1 138.0(4) . . ?
O3 LU1 N1 143.6(4) . . ?
O1 LU1 N1 132.2(4) . . ?
O4 LU1 N1 81.0(4) . . ?
N3 LU1 N1 69.4(4) . . ?
N2 LU1 N1 68.0(4) . . ?
N4 LU1 N1 69.1(4) . . ?
O2 LU1 ZN1 38.5(2) . . ?
O3 LU1 ZN1 44.5(2) . . ?
O1 LU1 ZN1 41.3(2) . . ?
O4 LU1 ZN1 102.8(2) . . ?
N3 LU1 ZN1 108.0(3) . . ?
N2 LU1 ZN1 120.4(3) . . ?
N4 LU1 ZN1 103.5(3) . . ?
N1 LU1 ZN1 171.3(3) . . ?
O2 ZN1 N5 158.5(5) . . ?
O2 ZN1 N6 102.6(4) . . ?
N5 ZN1 N6 97.2(5) . . ?
O2 ZN1 O1 71.9(4) . . ?
N5 ZN1 O1 101.9(4) . . ?
N6 ZN1 O1 84.4(4) . . ?
O2 ZN1 N7 84.3(4) . . ?
N5 ZN1 N7 101.1(4) . . ?
N6 ZN1 N7 98.9(5) . . ?
O1 ZN1 N7 156.1(4) . . ?
O2 ZN1 O3 74.7(4) . . ?
N5 ZN1 O3 83.8(4) . . ?
N6 ZN1 O3 156.6(4) . . ?
O1 ZN1 O3 72.6(4) . . ?
N7 ZN1 O3 103.9(4) . . ?
O2 ZN1 LU1 42.4(3) . . ?
N5 ZN1 LU1 118.9(3) . . ?
N6 ZN1 LU1 120.3(3) . . ?
O1 ZN1 LU1 45.0(3) . . ?
N7 ZN1 LU1 116.4(3) . . ?
O3 ZN1 LU1 43.0(2) . . ?
C49 O1 ZN1 127.2(9) . . ?
C49 O1 LU1 139.1(9) . . ?
ZN1 O1 LU1 93.7(4) . . ?
C2 C1 N1 110.3(13) . . ?
C2 C1 H04K 109.6 . . ?
N1 C1 H04K 109.6 . . ?
C2 C1 H04L 109.6 . . ?
N1 C1 H04L 109.6 . . ?
H04K C1 H04L 108.1 . . ?
C81 N1 C1 109.7(12) . . ?
C81 N1 C41 107.8(12) . . ?
C1 N1 C41 112.1(13) . . ?
C81 N1 LU1 111.6(9) . . ?
C1 N1 LU1 107.2(9) . . ?
C41 N1 LU1 108.5(8) . . ?
O6 LU2 O5 73.3(4) . . ?
O6 LU2 O7 70.8(4) . . ?
O5 LU2 O7 65.4(4) . . ?
O6 LU2 O8 95.1(5) . . ?
O5 LU2 O8 76.5(4) . . ?
O7 LU2 O8 141.7(4) . . ?
O6 LU2 N17 146.9(4) . . ?
O5 LU2 N17 73.9(4) . . ?
O7 LU2 N17 91.7(5) . . ?
O8 LU2 N17 81.3(5) . . ?
O6 LU2 N18 104.5(5) . . ?
O5 LU2 N18 134.5(5) . . ?
O7 LU2 N18 71.0(4) . . ?
O8 LU2 N18 146.9(4) . . ?
N17 LU2 N18 95.3(5) . . ?
O6 LU2 N19 76.0(4) . . ?
O5 LU2 N19 132.7(4) . . ?
O7 LU2 N19 133.7(4) . . ?
O8 LU2 N19 71.4(5) . . ?
N17 LU2 N19 131.9(5) . . ?
N18 LU2 N19 87.6(5) . . ?
O6 LU2 N20 143.2(4) . . ?
O5 LU2 N20 138.2(4) . . ?
O7 LU2 N20 132.5(5) . . ?
O8 LU2 N20 79.8(5) . . ?
N17 LU2 N20 68.9(4) . . ?
N18 LU2 N20 68.5(5) . . ?
N19 LU2 N20 67.8(4) . . ?
O6 LU2 ZN2 44.5(2) . . ?
O5 LU2 ZN2 38.9(3) . . ?
O7 LU2 ZN2 40.7(3) . . ?
O8 LU2 ZN2 104.6(3) . . ?
N17 LU2 ZN2 104.2(3) . . ?
N18 LU2 ZN2 108.1(4) . . ?
N19 LU2 ZN2 120.4(3) . . ?
N20 LU2 ZN2 171.4(3) . . ?
O5 ZN2 N16 158.1(4) . . ?
O5 ZN2 O7 72.7(5) . . ?
N16 ZN2 O7 104.1(5) . . ?
O5 ZN2 N15 102.0(5) . . ?
N16 ZN2 N15 99.3(5) . . ?
O7 ZN2 N15 85.5(5) . . ?
O5 ZN2 N14 82.1(5) . . ?
N16 ZN2 N14 100.9(5) . . ?
O7 ZN2 N14 154.4(5) . . ?
N15 ZN2 N14 95.5(5) . . ?
O5 ZN2 O6 75.3(4) . . ?
N16 ZN2 O6 83.0(4) . . ?
O7 ZN2 O6 73.6(4) . . ?
N15 ZN2 O6 158.8(5) . . ?
N14 ZN2 O6 104.7(4) . . ?
O5 ZN2 LU2 43.1(3) . . ?
N16 ZN2 LU2 119.2(3) . . ?
O7 ZN2 LU2 46.1(3) . . ?
N15 ZN2 LU2 122.0(4) . . ?
N14 ZN2 LU2 115.5(3) . . ?
O6 ZN2 LU2 42.8(3) . . ?
C89 O2 ZN1 125.8(9) . . ?
C89 O2 LU1 135.1(9) . . ?
ZN1 O2 LU1 99.1(4) . . ?
C1 C2 N2 112.9(13) . . ?
C1 C2 H02A 109.0 . . ?
N2 C2 H02A 109.0 . . ?
C1 C2 H02C 109.0 . . ?
N2 C2 H02C 109.0 . . ?
H02A C2 H02C 107.8 . . ?
C3 N2 C2 109.0(12) . . ?
C3 N2 LU1 131.6(10) . . ?
C2 N2 LU1 119.1(9) . . ?
C9 O3 LU1 133.9(9) . . ?
C9 O3 ZN1 130.9(8) . . ?
LU1 O3 ZN1 92.4(3) . . ?
N2 C3 C4 123.7(15) . . ?
N2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C43 N3 C42 114.2(14) . . ?
C43 N3 LU1 134.8(11) . . ?
C42 N3 LU1 110.7(10) . . ?
LU1 O4 H00A 110.8 . . ?
LU1 O4 H00B 109.8 . . ?
H00A O4 H00B 103.4 . . ?
C9 C4 C5 121.6(14) . . ?
C9 C4 C3 123.7(14) . . ?
C5 C4 C3 114.7(14) . . ?
C83 N4 C82 118.6(12) . . ?
C83 N4 LU1 125.5(11) . . ?
C82 N4 LU1 111.8(9) . . ?
O14 S005 O13 115.8(9) . . ?
O14 S005 O12 115.6(8) . . ?
O13 S005 O12 114.6(9) . . ?
O14 S005 C123 104.7(10) . . ?
O13 S005 C123 101.5(9) . . ?
O12 S005 C123 101.7(12) . . ?
C36 O5 ZN2 125.1(9) . . ?
C36 O5 LU2 136.5(10) . . ?
ZN2 O5 LU2 97.9(5) . . ?
C6 C5 C4 122.3(16) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C11 N5 C12 112.7(12) . . ?
C11 N5 ZN1 124.9(11) . . ?
C12 N5 ZN1 121.6(9) . . ?
O15 S006 O16 119.0(15) . . ?
O15 S006 O17 115.7(10) . . ?
O16 S006 O17 105.3(15) . . ?
O15 S006 C121 104.0(16) . . ?
O16 S006 C121 101.0(15) . . ?
O17 S006 C121 110.7(17) . . ?
C116 O6 LU2 139.4(9) . . ?
C116 O6 ZN2 127.8(9) . . ?
LU2 O6 ZN2 92.6(4) . . ?
C5 C6 C7 118.1(15) . . ?
C5 C6 C10 119.3(16) . . ?
C7 C6 C10 122.6(14) . . ?
C51 N6 C52 111.5(14) . . ?
C51 N6 ZN1 125.5(11) . . ?
C52 N6 ZN1 121.5(10) . . ?
C91 N7 C92 113.4(12) . . ?
C91 N7 ZN1 122.8(9) . . ?
C92 N7 ZN1 122.3(9) . . ?
C76 O7 ZN2 130.4(10) . . ?
C76 O7 LU2 134.0(10) . . ?
ZN2 O7 LU2 93.3(5) . . ?
C6 C7 C8 122.1(14) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
O3 C9 C4 125.8(13) . . ?
O3 C9 C8 117.5(14) . . ?
C4 C9 C8 116.7(14) . . ?
C21 N9 H9A 120.0 . . ?
C21 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C98 C99 C100 120.9(17) . . ?
C98 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C99 C98 N12 120.9(16) . . ?
C99 C98 C103 119.8(18) . . ?
N12 C98 C103 119.3(17) . . ?
C96 C97 C92 122.9(14) . . ?
C96 C97 H03G 118.5 . . ?
C92 C97 H03G 118.5 . . ?
C97 C96 C95 117.9(14) . . ?
C97 C96 H96 121.1 . . ?
C95 C96 H96 121.1 . . ?
C94 C95 N12 123.3(14) . . ?
C94 C95 C96 120.3(13) . . ?
N12 C95 C96 116.4(14) . . ?
C95 C94 C93 120.2(14) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C92 C93 C94 118.4(14) . . ?
C92 C93 H93 120.8 . . ?
C94 C93 H93 120.8 . . ?
C93 C92 C97 120.3(13) . . ?
C93 C92 N7 118.7(13) . . ?
C97 C92 N7 121.0(13) . . ?
N7 C91 C88 128.2(14) . . ?
N7 C91 H91 115.9 . . ?
C88 C91 H91 115.9 . . ?
C86 C90 H03C 109.5 . . ?
C86 C90 H03D 109.5 . . ?
H03C C90 H03D 109.5 . . ?
C86 C90 H03E 109.5 . . ?
H03C C90 H03E 109.5 . . ?
H03D C90 H03E 109.5 . . ?
O2 C89 C88 123.6(12) . . ?
O2 C89 C84 119.8(13) . . ?
C88 C89 C84 116.5(13) . . ?
C87 C88 C89 121.2(13) . . ?
C87 C88 C91 116.3(13) . . ?
C89 C88 C91 122.3(13) . . ?
C88 C87 C86 120.6(14) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C85 C86 C87 118.9(14) . . ?
C85 C86 C90 122.1(13) . . ?
C87 C86 C90 118.8(13) . . ?
C86 C85 C84 121.5(14) . . ?
C86 C85 H85 119.2 . . ?
C84 C85 H85 119.2 . . ?
C85 C84 C83 118.2(13) . . ?
C85 C84 C89 120.9(14) . . ?
C83 C84 C89 120.9(14) . . ?
N4 C83 C84 131.1(14) . . ?
N4 C83 H83 114.5 . . ?
C84 C83 H83 114.5 . . ?
N4 C82 C81 107.4(13) . . ?
N4 C82 H00C 110.2 . . ?
C81 C82 H00C 110.2 . . ?
N4 C82 H00D 110.2 . . ?
C81 C82 H00D 110.2 . . ?
H00C C82 H00D 108.5 . . ?
N1 C81 C82 109.2(12) . . ?
N1 C81 H01C 109.8 . . ?
C82 C81 H01C 109.8 . . ?
N1 C81 H01D 109.8 . . ?
C82 C81 H01D 109.8 . . ?
H01C C81 H01D 108.3 . . ?
C79 C80 N20 118.9(15) . . ?
C79 C80 H04Z 107.6 . . ?
N20 C80 H04Z 107.6 . . ?
C79 C80 H04D 107.6 . . ?
N20 C80 H04D 107.6 . . ?
H04Z C80 H04D 107.0 . . ?
C80 C79 N18 105.7(14) . . ?
C80 C79 H04H 110.6 . . ?
N18 C79 H04H 110.6 . . ?
C80 C79 H04I 110.6 . . ?
N18 C79 H04I 110.6 . . ?
H04H C79 H04I 108.7 . . ?
N18 C78 C75 127.6(19) . . ?
N18 C78 H03O 116.2 . . ?
C75 C78 H03O 116.2 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O7 C76 C71 123.8(17) . . ?
O7 C76 C75 119.2(15) . . ?
C71 C76 C75 116.1(19) . . ?
C74 C75 C78 118.9(18) . . ?
C74 C75 C76 119.0(16) . . ?
C78 C75 C76 122.1(19) . . ?
C75 C74 C73 121.7(18) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C72 C73 C74 115.4(19) . . ?
C72 C73 C77 126.0(18) . . ?
C74 C73 C77 118.6(18) . . ?
C71 C72 C73 126.2(18) . . ?
C71 C72 H72 116.9 . . ?
C73 C72 H72 116.9 . . ?
C72 C71 C76 121.4(18) . . ?
C72 C71 C70 116.6(16) . . ?
C76 C71 C70 121.7(19) . . ?
N15 C70 C71 130.6(16) . . ?
N15 C70 H70 114.7 . . ?
C71 C70 H70 114.7 . . ?
C64 C69 C68 122.8(16) . . ?
C64 C69 H03I 118.6 . . ?
C68 C69 H03I 118.6 . . ?
C69 C68 C67 118.7(16) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
C66 C67 C68 118.4(14) . . ?
C66 C67 N15 123.5(15) . . ?
C68 C67 N15 118.1(15) . . ?
C70 N15 C67 112.4(14) . . ?
C70 N15 ZN2 123.4(11) . . ?
C67 N15 ZN2 124.0(12) . . ?
C67 C66 C65 123.5(16) . . ?
C67 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
C66 C65 C64 118.0(16) . . ?
C66 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C69 C64 N10 122.0(15) . . ?
C69 C64 C65 118.4(14) . . ?
N10 C64 C65 119.5(15) . . ?
C58 C63 C62 120(2) . . ?
C58 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C61 C62 C63 119(2) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C62 C61 C60 121.3(19) . . ?
C62 C61 N11 122(2) . . ?
C60 C61 N11 117(2) . . ?
C61 C60 C59 117(2) . . ?
C61 C60 H60 121.3 . . ?
C59 C60 H60 121.3 . . ?
C24 N8 C15 120.0(13) . . ?
C24 N8 C18 119.2(12) . . ?
C15 N8 C18 115.7(13) . . ?
LU2 O8 H01A 112.1 . . ?
LU2 O8 H01B 111.6 . . ?
H01A O8 H01B 101.8 . . ?
C7 C8 C11 113.8(13) . . ?
C7 C8 C9 119.3(15) . . ?
C11 C8 C9 126.1(14) . . ?
C6 C10 H04T 109.5 . . ?
C6 C10 H04U 109.5 . . ?
H04T C10 H04U 109.5 . . ?
C6 C10 H04V 109.5 . . ?
H04T C10 H04V 109.5 . . ?
H04U C10 H04V 109.5 . . ?
C64 N10 C55 121.6(12) . . ?
C64 N10 C58 115.9(14) . . ?
C55 N10 C58 117.8(12) . . ?
N5 C11 C8 131.3(14) . . ?
N5 C11 H11 114.3 . . ?
C8 C11 H11 114.3 . . ?
C61 N11 H11A 120.0 . . ?
C61 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
N19 C119 C120 111.5(12) . . ?
N19 C119 H05A 109.3 . . ?
C120 C119 H05A 109.3 . . ?
N19 C119 H05B 109.3 . . ?
C120 C119 H05B 109.3 . . ?
H05A C119 H05B 108.0 . . ?
N19 C118 C115 131.1(15) . . ?
N19 C118 H118 114.5 . . ?
C115 C118 H118 114.5 . . ?
C113 C117 H04A 109.5 . . ?
C113 C117 H04B 109.5 . . ?
H04A C117 H04B 109.5 . . ?
C113 C117 H04C 109.5 . . ?
H04A C117 H04C 109.5 . . ?
H04B C117 H04C 109.5 . . ?
O6 C116 C115 124.6(15) . . ?
O6 C116 C111 120.0(14) . . ?
C115 C116 C111 115.4(14) . . ?
C114 C115 C116 121.7(15) . . ?
C114 C115 C118 116.9(15) . . ?
C116 C115 C118 121.4(15) . . ?
C115 C114 C113 123.1(15) . . ?
C115 C114 H114 118.5 . . ?
C113 C114 H114 118.5 . . ?
C112 C113 C114 115.6(15) . . ?
C112 C113 C117 123.5(16) . . ?
C114 C113 C117 120.6(14) . . ?
C113 C112 C111 124.9(16) . . ?
C113 C112 H112 117.6 . . ?
C111 C112 H112 117.6 . . ?
C112 C111 C110 115.5(15) . . ?
C112 C111 C116 118.5(15) . . ?
C110 C111 C116 125.5(15) . . ?
N16 C110 C111 128.5(16) . . ?
N16 C110 H110 115.7 . . ?
C111 C110 H110 115.7 . . ?
C104 C109 C108 120.7(16) . . ?
C104 C109 H03F 119.6 . . ?
C108 C109 H03F 119.6 . . ?
C107 C108 C109 118.2(17) . . ?
C107 C108 H108 120.9 . . ?
C109 C108 H108 120.9 . . ?
C106 C107 C108 118.4(16) . . ?
C106 C107 N16 121.5(15) . . ?
C108 C107 N16 120.0(16) . . ?
C105 C106 C107 123.0(16) . . ?
C105 C106 H106 118.5 . . ?
C107 C106 H106 118.5 . . ?
C106 C105 C104 120.2(17) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C109 C104 C105 119.3(17) . . ?
C109 C104 N12 119.4(15) . . ?
C105 C104 N12 121.3(18) . . ?
C102 C103 C98 116.6(18) . . ?
C102 C103 H103 121.7 . . ?
C98 C103 H103 121.7 . . ?
C101 C102 C103 124.4(18) . . ?
C101 C102 H03H 117.8 . . ?
C103 C102 H03H 117.8 . . ?
C102 C101 C100 120(2) . . ?
C102 C101 N13 120.4(18) . . ?
C100 C101 N13 120(2) . . ?
C101 C100 C99 118(2) . . ?
C101 C100 H04M 121.0 . . ?
C99 C100 H04M 121.0 . . ?
C104 N12 C98 117.3(12) . . ?
C104 N12 C95 118.0(14) . . ?
C98 N12 C95 119.4(13) . . ?
C101 N13 H13A 120.0 . . ?
C101 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
O18 C128 H12 109.5 . . ?
O18 C128 H05H 109.5 . . ?
H12 C128 H05H 109.5 . . ?
O18 C128 H05I 109.5 . . ?
H12 C128 H05I 109.5 . . ?
H05H C128 H05I 109.5 . . ?
C125 C127 H05M 109.5 . . ?
C125 C127 H05N 109.5 . . ?
H05M C127 H05N 109.5 . . ?
C125 C127 H05O 109.5 . . ?
H05M C127 H05O 109.5 . . ?
H05N C127 H05O 109.5 . . ?
C125 C126 H05D 109.5 . . ?
C125 C126 H05E 109.5 . . ?
H05D C126 H05E 109.5 . . ?
C125 C126 H05F 109.5 . . ?
H05D C126 H05F 109.5 . . ?
H05E C126 H05F 109.5 . . ?
O18 C125 C124 111(2) . . ?
O18 C125 C126 111(2) . . ?
C124 C125 C126 108(2) . . ?
O18 C125 C127 106.4(19) . . ?
C124 C125 C127 117(3) . . ?
C126 C125 C127 103(2) . . ?
C125 C124 H05J 111.2 . . ?
C125 C124 H05K 110.1 . . ?
H05J C124 H05K 109.5 . . ?
C125 C124 H05L 107.1 . . ?
H05J C124 H05L 109.5 . . ?
H05K C124 H05L 109.5 . . ?
F7 C123 F8 105.0(19) . . ?
F7 C123 F9 106(2) . . ?
F8 C123 F9 103.0(17) . . ?
F7 C123 S005 116.0(16) . . ?
F8 C123 S005 111.3(18) . . ?
F9 C123 S005 114.3(17) . . ?
H20S O20 H20U 109.3 . . ?
F3 C122 F2 118(3) . . ?
F3 C122 F1 103(3) . . ?
F2 C122 F1 97(3) . . ?
F3 C122 S04E 117(3) . . ?
F2 C122 S04E 116(2) . . ?
F1 C122 S04E 99(2) . . ?
F6 C121 F5 120(4) . . ?
F6 C121 F4 126(4) . . ?
F5 C121 F4 107(4) . . ?
F6 C121 S006 106(3) . . ?
F5 C121 S006 101(3) . . ?
F4 C121 S006 88(2) . . ?
C119 C120 N20 110.8(16) . . ?
C119 C120 H03Q 109.5 . . ?
N20 C120 H03Q 109.5 . . ?
C119 C120 H03R 109.5 . . ?
N20 C120 H03R 109.5 . . ?
H03Q C120 H03R 108.1 . . ?
C12 C13 C14 121.6(16) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 119.7(17) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C30 N14 C27 112.6(14) . . ?
C30 N14 ZN2 125.1(12) . . ?
C27 N14 ZN2 120.1(11) . . ?
C16 C15 C14 116.8(16) . . ?
C16 C15 N8 121.5(15) . . ?
C14 C15 N8 121.7(16) . . ?
C46 C47 C48 120.2(17) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C15 C16 C17 121.8(16) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C110 N16 C107 111.1(13) . . ?
C110 N16 ZN2 125.9(12) . . ?
C107 N16 ZN2 120.8(9) . . ?
C12 C17 C16 120.7(17) . . ?
C12 C17 H03N 119.6 . . ?
C16 C17 H03N 119.6 . . ?
C38 N17 C39 114.8(15) . . ?
C38 N17 LU2 130.4(13) . . ?
C39 N17 LU2 113.2(10) . . ?
C23 C18 C19 119.5(17) . . ?
C23 C18 N8 120.8(17) . . ?
C19 C18 N8 119.5(17) . . ?
C125 O18 C128 123.4(17) . . ?
C78 N18 C79 113.5(16) . . ?
C78 N18 LU2 132.7(12) . . ?
C79 N18 LU2 112.1(13) . . ?
C18 C19 C20 121.5(18) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C118 N19 C119 116.4(13) . . ?
C118 N19 LU2 126.2(10) . . ?
C119 N19 LU2 117.4(10) . . ?
C21 C20 C19 115.9(18) . . ?
C21 C20 H03J 122.1 . . ?
C19 C20 H03J 122.1 . . ?
C40 N20 C80 113.1(14) . . ?
C40 N20 C120 109.3(15) . . ?
C80 N20 C120 110.6(13) . . ?
C40 N20 LU2 109.3(9) . . ?
C80 N20 LU2 109.3(11) . . ?
C120 N20 LU2 104.8(10) . . ?
C22 C21 C20 124.0(19) . . ?
C22 C21 N9 120(2) . . ?
C20 C21 N9 116(2) . . ?
C21 C22 C23 115.6(18) . . ?
C21 C22 H22 122.2 . . ?
C23 C22 H22 122.2 . . ?
C13 C12 C17 118.9(16) . . ?
C13 C12 N5 121.1(14) . . ?
C17 C12 N5 119.9(15) . . ?
C29 C28 C27 119.6(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C24 N8 118.4(13) . . ?
C29 C24 C25 117.5(15) . . ?
N8 C24 C25 124.1(14) . . ?
C26 C25 C24 119.2(15) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C29 C28 122.5(14) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C27 C26 C25 122.3(14) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C18 C23 C22 123.4(19) . . ?
C18 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C26 C27 C28 118.9(15) . . ?
C26 C27 N14 120.0(13) . . ?
C28 C27 N14 121.1(13) . . ?
C36 C31 C32 120.6(17) . . ?
C36 C31 C30 124.2(17) . . ?
C32 C31 C30 114.6(17) . . ?
N14 C30 C31 124.8(18) . . ?
N14 C30 H30 117.6 . . ?
C31 C30 H30 117.6 . . ?
C31 C32 C33 117(2) . . ?
C31 C32 H04F 121.4 . . ?
C33 C32 H04F 121.4 . . ?
N20 C40 C39 110.4(14) . . ?
N20 C40 H03A 109.6 . . ?
C39 C40 H03A 109.6 . . ?
N20 C40 H03B 109.6 . . ?
C39 C40 H03B 109.6 . . ?
H03A C40 H03B 108.1 . . ?
N17 C39 C40 102.2(13) . . ?
N17 C39 H39 111.3 . . ?
C40 C39 H39 111.3 . . ?
N17 C39 H03M 111.3 . . ?
C40 C39 H03M 111.3 . . ?
H39 C39 H03M 109.2 . . ?
C35 C34 C33 126(2) . . ?
C35 C34 H04G 117.2 . . ?
C33 C34 H04G 117.2 . . ?
C34 C33 C32 118(2) . . ?
C34 C33 C37 124(2) . . ?
C32 C33 C37 117(2) . . ?
C34 C35 C36 119.1(19) . . ?
C34 C35 C38 117.9(18) . . ?
C36 C35 C38 122.7(17) . . ?
O5 C36 C31 121.0(15) . . ?
O5 C36 C35 120.2(16) . . ?
C31 C36 C35 118.8(17) . . ?
C33 C37 H05Y 109.5 . . ?
C33 C37 H05Z 109.5 . . ?
H05Y C37 H05Z 109.5 . . ?
C33 C37 H05C 109.5 . . ?
H05Y C37 H05C 109.5 . . ?
H05Z C37 H05C 109.5 . . ?
C58 C59 C60 121(2) . . ?
C58 C59 H04J 119.6 . . ?
C60 C59 H04J 119.6 . . ?
C63 C58 C59 121.5(19) . . ?
C63 C58 N10 120(2) . . ?
C59 C58 N10 118.9(19) . . ?
C42 C41 N1 114.0(12) . . ?
C42 C41 H01E 108.7 . . ?
N1 C41 H01E 108.8 . . ?
C42 C41 H01F 108.8 . . ?
N1 C41 H01F 108.7 . . ?
H01E C41 H01F 107.6 . . ?
C41 C42 N3 105.3(12) . . ?
C41 C42 H02D 110.7 . . ?
N3 C42 H02D 110.7 . . ?
C41 C42 H02E 110.7 . . ?
N3 C42 H02E 110.7 . . ?
H02D C42 H02E 108.8 . . ?
N3 C43 C44 126.3(16) . . ?
N3 C43 H43 116.8 . . ?
C44 C43 H43 116.8 . . ?
C45 C44 C49 121.3(17) . . ?
C45 C44 C43 117.5(16) . . ?
C49 C44 C43 121.0(16) . . ?
C45 C46 C47 119.0(17) . . ?
C45 C46 C50 121.9(17) . . ?
C47 C46 C50 118.9(18) . . ?
C44 C45 C46 122.3(17) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C47 C48 C49 120.4(15) . . ?
C47 C48 C51 113.7(15) . . ?
C49 C48 C51 125.6(16) . . ?
O1 C49 C44 122.0(16) . . ?
O1 C49 C48 121.4(15) . . ?
C44 C49 C48 116.5(16) . . ?
N17 C38 C35 128.4(17) . . ?
N17 C38 H04E 115.8 . . ?
C35 C38 H04E 115.8 . . ?
O9 S04E O11 134.2(15) . . ?
O9 S04E O10 108.2(18) . . ?
O11 S04E O10 99.9(14) . . ?
O9 S04E C122 109.5(15) . . ?
O11 S04E C122 108.9(16) . . ?
O10 S04E C122 83.9(17) . . ?
C46 C50 H04N 109.5 . . ?
C46 C50 H04O 109.5 . . ?
H04N C50 H04O 109.5 . . ?
C46 C50 H04P 109.5 . . ?
H04N C50 H04P 109.5 . . ?
H04O C50 H04P 109.5 . . ?
N6 C51 C48 125.9(16) . . ?
N6 C51 H51 117.1 . . ?
C48 C51 H51 117.1 . . ?
C53 C54 C55 119.0(15) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C52 C53 C54 123.9(15) . . ?
C52 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C53 C52 N6 123.1(14) . . ?
C53 C52 C57 117.6(15) . . ?
N6 C52 C57 119.3(14) . . ?
C56 C57 C52 115.2(15) . . ?
C56 C57 H57 122.4 . . ?
C52 C57 H57 122.4 . . ?
C55 C56 C57 127.8(17) . . ?
C55 C56 H56 116.1 . . ?
C57 C56 H56 116.1 . . ?
C56 C55 N10 120.0(15) . . ?
C56 C55 C54 116.5(16) . . ?
N10 C55 C54 123.5(15) . . ?

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
C2 C1 N1 C81 173.7(12) . . . . ?
C2 C1 N1 C41 -66.6(16) . . . . ?
C2 C1 N1 LU1 52.3(14) . . . . ?
N1 C1 C2 N2 -41.8(18) . . . . ?
C1 C2 N2 C3 -165.5(14) . . . . ?
C1 C2 N2 LU1 8.7(17) . . . . ?
C2 N2 C3 C4 -174.9(14) . . . . ?
LU1 N2 C3 C4 12(2) . . . . ?
N2 C3 C4 C9 -12(3) . . . . ?
N2 C3 C4 C5 165.2(15) . . . . ?
C9 C4 C5 C6 1(3) . . . . ?
C3 C4 C5 C6 -176.0(17) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C4 C5 C6 C10 179.6(17) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C10 C6 C7 C8 179.8(18) . . . . ?
LU1 O3 C9 C4 29(2) . . . . ?
ZN1 O3 C9 C4 -174.6(12) . . . . ?
LU1 O3 C9 C8 -153.3(11) . . . . ?
ZN1 O3 C9 C8 3(2) . . . . ?
C5 C4 C9 O3 174.9(15) . . . . ?
C3 C4 C9 O3 -8(3) . . . . ?
C5 C4 C9 C8 -2(2) . . . . ?
C3 C4 C9 C8 174.5(15) . . . . ?
C100 C99 C98 N12 175.2(15) . . . . ?
C100 C99 C98 C103 -5(3) . . . . ?
C92 C97 C96 C95 0(2) . . . . ?
C97 C96 C95 C94 1(2) . . . . ?
C97 C96 C95 N12 179.1(15) . . . . ?
N12 C95 C94 C93 179.6(14) . . . . ?
C96 C95 C94 C93 -2(2) . . . . ?
C95 C94 C93 C92 2(2) . . . . ?
C94 C93 C92 C97 -1(2) . . . . ?
C94 C93 C92 N7 179.9(13) . . . . ?
C96 C97 C92 C93 0(3) . . . . ?
C96 C97 C92 N7 178.7(14) . . . . ?
C91 N7 C92 C93 -126.8(16) . . . . ?
ZN1 N7 C92 C93 66.6(17) . . . . ?
C91 N7 C92 C97 54(2) . . . . ?
ZN1 N7 C92 C97 -112.5(15) . . . . ?
C92 N7 C91 C88 -178.7(15) . . . . ?
ZN1 N7 C91 C88 -12(2) . . . . ?
ZN1 O2 C89 C88 31(2) . . . . ?
LU1 O2 C89 C88 -147.6(12) . . . . ?
ZN1 O2 C89 C84 -145.6(12) . . . . ?
LU1 O2 C89 C84 36(2) . . . . ?
O2 C89 C88 C87 176.2(15) . . . . ?
C84 C89 C88 C87 -7(2) . . . . ?
O2 C89 C88 C91 1(3) . . . . ?
C84 C89 C88 C91 177.9(14) . . . . ?
N7 C91 C88 C87 174.3(16) . . . . ?
N7 C91 C88 C89 -10(3) . . . . ?
C89 C88 C87 C86 6(3) . . . . ?
C91 C88 C87 C86 -178.5(14) . . . . ?
C88 C87 C86 C85 -1(2) . . . . ?
C88 C87 C86 C90 -177.5(15) . . . . ?
C87 C86 C85 C84 -2(3) . . . . ?
C90 C86 C85 C84 174.1(16) . . . . ?
C86 C85 C84 C83 -178.6(16) . . . . ?
C86 C85 C84 C89 1(3) . . . . ?
O2 C89 C84 C85 -179.4(15) . . . . ?
C88 C89 C84 C85 4(2) . . . . ?
O2 C89 C84 C83 0(2) . . . . ?
C88 C89 C84 C83 -177.1(15) . . . . ?
C82 N4 C83 C84 -173.7(17) . . . . ?
LU1 N4 C83 C84 -18(3) . . . . ?
C85 C84 C83 N4 174.1(18) . . . . ?
C89 C84 C83 N4 -5(3) . . . . ?
C83 N4 C82 C81 102.6(17) . . . . ?
LU1 N4 C82 C81 -55.9(13) . . . . ?
C1 N1 C81 C82 -154.3(13) . . . . ?
C41 N1 C81 C82 83.4(15) . . . . ?
LU1 N1 C81 C82 -35.6(15) . . . . ?
N4 C82 C81 N1 60.7(16) . . . . ?
N20 C80 C79 N18 49(2) . . . . ?
ZN2 O7 C76 C71 9(3) . . . . ?
LU2 O7 C76 C71 -149.0(13) . . . . ?
ZN2 O7 C76 C75 -160.1(12) . . . . ?
LU2 O7 C76 C75 42(2) . . . . ?
N18 C78 C75 C74 172(2) . . . . ?
N18 C78 C75 C76 -4(3) . . . . ?
O7 C76 C75 C74 175.7(17) . . . . ?
C71 C76 C75 C74 6(3) . . . . ?
O7 C76 C75 C78 -8(3) . . . . ?
C71 C76 C75 C78 -177.9(16) . . . . ?
C78 C75 C74 C73 -180.0(17) . . . . ?
C76 C75 C74 C73 -4(3) . . . . ?
C75 C74 C73 C72 1(3) . . . . ?
C75 C74 C73 C77 -179.8(18) . . . . ?
C74 C73 C72 C71 0(3) . . . . ?
C77 C73 C72 C71 -179.7(19) . . . . ?
C73 C72 C71 C76 3(3) . . . . ?
C73 C72 C71 C70 176.2(17) . . . . ?
O7 C76 C71 C72 -174.9(17) . . . . ?
C75 C76 C71 C72 -6(3) . . . . ?
O7 C76 C71 C70 12(3) . . . . ?
C75 C76 C71 C70 -178.5(15) . . . . ?
C72 C71 C70 N15 172.4(18) . . . . ?
C76 C71 C70 N15 -14(3) . . . . ?
C64 C69 C68 C67 1(3) . . . . ?
C69 C68 C67 C66 1(3) . . . . ?
C69 C68 C67 N15 -178.8(16) . . . . ?
C71 C70 N15 C67 -179.8(16) . . . . ?
C71 C70 N15 ZN2 -5(3) . . . . ?
C66 C67 N15 C70 -93(2) . . . . ?
C68 C67 N15 C70 87(2) . . . . ?
C66 C67 N15 ZN2 92.3(18) . . . . ?
C68 C67 N15 ZN2 -88(2) . . . . ?
C68 C67 C66 C65 -2(3) . . . . ?
N15 C67 C66 C65 177.9(17) . . . . ?
C67 C66 C65 C64 0(3) . . . . ?
C68 C69 C64 N10 179.7(17) . . . . ?
C68 C69 C64 C65 -3(3) . . . . ?
C66 C65 C64 C69 2(3) . . . . ?
C66 C65 C64 N10 179.4(16) . . . . ?
C58 C63 C62 C61 -1(3) . . . . ?
C63 C62 C61 C60 3(3) . . . . ?
C63 C62 C61 N11 179.2(15) . . . . ?
C62 C61 C60 C59 -4(2) . . . . ?
N11 C61 C60 C59 179.8(14) . . . . ?
C6 C7 C8 C11 171.1(17) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
O3 C9 C8 C7 -175.8(15) . . . . ?
C4 C9 C8 C7 2(2) . . . . ?
O3 C9 C8 C11 15(3) . . . . ?
C4 C9 C8 C11 -167.8(17) . . . . ?
C69 C64 N10 C55 23(3) . . . . ?
C65 C64 N10 C55 -154.0(17) . . . . ?
C69 C64 N10 C58 -132.1(19) . . . . ?
C65 C64 N10 C58 51(2) . . . . ?
C12 N5 C11 C8 172.8(17) . . . . ?
ZN1 N5 C11 C8 -17(3) . . . . ?
C7 C8 C11 N5 -178.3(17) . . . . ?
C9 C8 C11 N5 -8(3) . . . . ?
LU2 O6 C116 C115 15(3) . . . . ?
ZN2 O6 C116 C115 -170.8(13) . . . . ?
LU2 O6 C116 C111 -161.2(12) . . . . ?
ZN2 O6 C116 C111 13(3) . . . . ?
O6 C116 C115 C114 175.1(18) . . . . ?
C111 C116 C115 C114 -9(3) . . . . ?
O6 C116 C115 C118 -6(3) . . . . ?
C111 C116 C115 C118 170.5(17) . . . . ?
N19 C118 C115 C114 173(2) . . . . ?
N19 C118 C115 C116 -6(3) . . . . ?
C116 C115 C114 C113 3(3) . . . . ?
C118 C115 C114 C113 -176.0(17) . . . . ?
C115 C114 C113 C112 5(3) . . . . ?
C115 C114 C113 C117 179.3(17) . . . . ?
C114 C113 C112 C111 -8(3) . . . . ?
C117 C113 C112 C111 178.3(18) . . . . ?
C113 C112 C111 C110 174.5(18) . . . . ?
C113 C112 C111 C116 2(3) . . . . ?
O6 C116 C111 C112 -177.4(17) . . . . ?
C115 C116 C111 C112 6(3) . . . . ?
O6 C116 C111 C110 11(3) . . . . ?
C115 C116 C111 C110 -165.5(17) . . . . ?
C112 C111 C110 N16 -180.0(18) . . . . ?
C116 C111 C110 N16 -8(3) . . . . ?
C104 C109 C108 C107 1(2) . . . . ?
C109 C108 C107 C106 2(2) . . . . ?
C109 C108 C107 N16 -174.9(13) . . . . ?
C108 C107 C106 C105 -2(2) . . . . ?
N16 C107 C106 C105 175.0(13) . . . . ?
C107 C106 C105 C104 -1(2) . . . . ?
C108 C109 C104 C105 -4(2) . . . . ?
C108 C109 C104 N12 174.2(13) . . . . ?
C106 C105 C104 C109 4(2) . . . . ?
C106 C105 C104 N12 -173.9(14) . . . . ?
C99 C98 C103 C102 6(2) . . . . ?
N12 C98 C103 C102 -173.6(14) . . . . ?
C98 C103 C102 C101 -3(3) . . . . ?
C103 C102 C101 C100 -2(3) . . . . ?
C103 C102 C101 N13 -179.7(16) . . . . ?
C102 C101 C100 C99 3(3) . . . . ?
N13 C101 C100 C99 -178.5(16) . . . . ?
C98 C99 C100 C101 0(3) . . . . ?
C109 C104 N12 C98 -111.4(17) . . . . ?
C105 C104 N12 C98 67(2) . . . . ?
C109 C104 N12 C95 43(2) . . . . ?
C105 C104 N12 C95 -139.4(15) . . . . ?
C99 C98 N12 C104 -149.4(17) . . . . ?
C103 C98 N12 C104 31(2) . . . . ?
C99 C98 N12 C95 57(2) . . . . ?
C103 C98 N12 C95 -123.2(16) . . . . ?
C94 C95 N12 C104 -133.4(17) . . . . ?
C96 C95 N12 C104 48(2) . . . . ?
C94 C95 N12 C98 20(2) . . . . ?
C96 C95 N12 C98 -158.0(15) . . . . ?
O14 S005 C123 F7 -175.4(16) . . . . ?
O13 S005 C123 F7 -54.6(19) . . . . ?
O12 S005 C123 F7 63.8(18) . . . . ?
O14 S005 C123 F8 -55.4(15) . . . . ?
O13 S005 C123 F8 65.4(15) . . . . ?
O12 S005 C123 F8 -176.2(13) . . . . ?
O14 S005 C123 F9 60.8(19) . . . . ?
O13 S005 C123 F9 -178.4(16) . . . . ?
O12 S005 C123 F9 -60.0(18) . . . . ?
N19 C119 C120 N20 -54(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 N8 -176.1(14) . . . . ?
C24 N8 C15 C16 37(2) . . . . ?
C18 N8 C15 C16 -117.6(18) . . . . ?
C24 N8 C15 C14 -145.5(15) . . . . ?
C18 N8 C15 C14 60(2) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
N8 C15 C16 C17 179.6(14) . . . . ?
C111 C110 N16 C107 176.0(17) . . . . ?
C111 C110 N16 ZN2 -21(3) . . . . ?
C106 C107 N16 C110 -121.0(17) . . . . ?
C108 C107 N16 C110 55(2) . . . . ?
C106 C107 N16 ZN2 74.7(18) . . . . ?
C108 C107 N16 ZN2 -108.8(14) . . . . ?
C15 C16 C17 C12 -7(3) . . . . ?
C24 N8 C18 C23 64(2) . . . . ?
C15 N8 C18 C23 -141.2(16) . . . . ?
C24 N8 C18 C19 -110.4(17) . . . . ?
C15 N8 C18 C19 44(2) . . . . ?
C124 C125 O18 C128 -51(3) . . . . ?
C126 C125 O18 C128 -171(2) . . . . ?
C127 C125 O18 C128 78(3) . . . . ?
C75 C78 N18 C79 -177.1(17) . . . . ?
C75 C78 N18 LU2 -14(3) . . . . ?
C80 C79 N18 C78 111(2) . . . . ?
C80 C79 N18 LU2 -56.0(17) . . . . ?
C23 C18 C19 C20 1(2) . . . . ?
N8 C18 C19 C20 175.5(14) . . . . ?
C115 C118 N19 C119 -173.2(18) . . . . ?
C115 C118 N19 LU2 9(3) . . . . ?
C120 C119 N19 C118 -156.9(18) . . . . ?
C120 C119 N19 LU2 21(2) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C79 C80 N20 C40 -140.4(15) . . . . ?
C79 C80 N20 C120 96.6(18) . . . . ?
C79 C80 N20 LU2 -18.4(18) . . . . ?
C119 C120 N20 C40 174.0(13) . . . . ?
C119 C120 N20 C80 -60.8(17) . . . . ?
C119 C120 N20 LU2 56.8(15) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C19 C20 C21 N9 -174.2(15) . . . . ?
C20 C21 C22 C23 -4(3) . . . . ?
N9 C21 C22 C23 173.6(15) . . . . ?
C14 C13 C12 C17 -4(2) . . . . ?
C14 C13 C12 N5 173.2(13) . . . . ?
C16 C17 C12 C13 8(2) . . . . ?
C16 C17 C12 N5 -169.7(14) . . . . ?
C11 N5 C12 C13 -102.8(18) . . . . ?
ZN1 N5 C12 C13 86.2(17) . . . . ?
C11 N5 C12 C17 74.7(18) . . . . ?
ZN1 N5 C12 C17 -96.4(15) . . . . ?
C15 N8 C24 C29 41(2) . . . . ?
C18 N8 C24 C29 -165.1(17) . . . . ?
C15 N8 C24 C25 -138.8(17) . . . . ?
C18 N8 C24 C25 15(3) . . . . ?
C29 C24 C25 C26 -3(3) . . . . ?
N8 C24 C25 C26 177.5(16) . . . . ?
N8 C24 C29 C28 -178.4(16) . . . . ?
C25 C24 C29 C28 2(3) . . . . ?
C27 C28 C29 C24 0(3) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C19 C18 C23 C22 -2(3) . . . . ?
N8 C18 C23 C22 -176.1(15) . . . . ?
C21 C22 C23 C18 3(3) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C25 C26 C27 N14 178.3(16) . . . . ?
C29 C28 C27 C26 -1(3) . . . . ?
C29 C28 C27 N14 -179.3(16) . . . . ?
C30 N14 C27 C26 -125.2(19) . . . . ?
ZN2 N14 C27 C26 71(2) . . . . ?
C30 N14 C27 C28 53(2) . . . . ?
ZN2 N14 C27 C28 -111.3(16) . . . . ?
C27 N14 C30 C31 -177.3(16) . . . . ?
ZN2 N14 C30 C31 -14(3) . . . . ?
C36 C31 C30 N14 -10(3) . . . . ?
C32 C31 C30 N14 177.9(18) . . . . ?
C36 C31 C32 C33 10(3) . . . . ?
C30 C31 C32 C33 -177.6(18) . . . . ?
C80 N20 C40 C39 78.2(16) . . . . ?
C120 N20 C40 C39 -158.1(13) . . . . ?
LU2 N20 C40 C39 -43.8(17) . . . . ?
C38 N17 C39 C40 111.6(18) . . . . ?
LU2 N17 C39 C40 -55.7(15) . . . . ?
N20 C40 C39 N17 65.7(18) . . . . ?
C35 C34 C33 C32 1(4) . . . . ?
C35 C34 C33 C37 175(2) . . . . ?
C31 C32 C33 C34 -6(3) . . . . ?
C31 C32 C33 C37 179.6(18) . . . . ?
C33 C34 C35 C36 0(4) . . . . ?
C33 C34 C35 C38 -175(2) . . . . ?
ZN2 O5 C36 C31 39(2) . . . . ?
LU2 O5 C36 C31 -150.9(13) . . . . ?
ZN2 O5 C36 C35 -142.0(14) . . . . ?
LU2 O5 C36 C35 28(3) . . . . ?
C32 C31 C36 O5 169.4(17) . . . . ?
C30 C31 C36 O5 -2(3) . . . . ?
C32 C31 C36 C35 -10(3) . . . . ?
C30 C31 C36 C35 178.8(18) . . . . ?
C34 C35 C36 O5 -174.4(18) . . . . ?
C38 C35 C36 O5 0(3) . . . . ?
C34 C35 C36 C31 5(3) . . . . ?
C38 C35 C36 C31 179.3(18) . . . . ?
C61 C60 C59 C58 3(2) . . . . ?
C62 C63 C58 C59 0(3) . . . . ?
C62 C63 C58 N10 179.5(15) . . . . ?
C60 C59 C58 C63 -1(3) . . . . ?
C60 C59 C58 N10 179.6(13) . . . . ?
C64 N10 C58 C63 -110(2) . . . . ?
C55 N10 C58 C63 94(2) . . . . ?
C64 N10 C58 C59 70(2) . . . . ?
C55 N10 C58 C59 -86(2) . . . . ?
C81 N1 C41 C42 -146.7(14) . . . . ?
C1 N1 C41 C42 92.5(17) . . . . ?
LU1 N1 C41 C42 -25.7(17) . . . . ?
N1 C41 C42 N3 56.9(18) . . . . ?
C43 N3 C42 C41 113.3(15) . . . . ?
LU1 N3 C42 C41 -61.5(14) . . . . ?
C42 N3 C43 C44 -177.4(13) . . . . ?
LU1 N3 C43 C44 -4(2) . . . . ?
N3 C43 C44 C45 169.3(15) . . . . ?
N3 C43 C44 C49 -7(2) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C48 C47 C46 C50 -178.8(15) . . . . ?
C49 C44 C45 C46 -1(2) . . . . ?
C43 C44 C45 C46 -176.6(14) . . . . ?
C47 C46 C45 C44 1(2) . . . . ?
C50 C46 C45 C44 176.4(16) . . . . ?
C46 C47 C48 C49 5(2) . . . . ?
C46 C47 C48 C51 179.1(13) . . . . ?
ZN1 O1 C49 C44 -152.4(10) . . . . ?
LU1 O1 C49 C44 30(2) . . . . ?
ZN1 O1 C49 C48 25(2) . . . . ?
LU1 O1 C49 C48 -152.7(10) . . . . ?
C45 C44 C49 O1 180.0(14) . . . . ?
C43 C44 C49 O1 -4(2) . . . . ?
C45 C44 C49 C48 3(2) . . . . ?
C43 C44 C49 C48 178.4(12) . . . . ?
C47 C48 C49 O1 177.8(13) . . . . ?
C51 C48 C49 O1 5(2) . . . . ?
C47 C48 C49 C44 -5(2) . . . . ?
C51 C48 C49 C44 -177.9(13) . . . . ?
C39 N17 C38 C35 -175.4(18) . . . . ?
LU2 N17 C38 C35 -11(3) . . . . ?
C34 C35 C38 N17 168(2) . . . . ?
C36 C35 C38 N17 -7(3) . . . . ?
F3 C122 S04E O9 -37(3) . . . . ?
F2 C122 S04E O9 175(3) . . . . ?
F1 C122 S04E O9 73(3) . . . . ?
F3 C122 S04E O11 169(2) . . . . ?
F2 C122 S04E O11 21(3) . . . . ?
F1 C122 S04E O11 -82(2) . . . . ?
F3 C122 S04E O10 70(3) . . . . ?
F2 C122 S04E O10 -77(3) . . . . ?
F1 C122 S04E O10 180(3) . . . . ?
C52 N6 C51 C48 -176.5(12) . . . . ?
ZN1 N6 C51 C48 -10(2) . . . . ?
C47 C48 C51 N6 173.9(14) . . . . ?
C49 C48 C51 N6 -13(2) . . . . ?
C55 C54 C53 C52 1(3) . . . . ?
C54 C53 C52 N6 177.5(14) . . . . ?
C54 C53 C52 C57 -1(3) . . . . ?
C51 N6 C52 C53 -118.6(17) . . . . ?
ZN1 N6 C52 C53 74.5(17) . . . . ?
C51 N6 C52 C57 59.4(18) . . . . ?
ZN1 N6 C52 C57 -107.5(15) . . . . ?
C53 C52 C57 C56 1(2) . . . . ?
N6 C52 C57 C56 -177.2(14) . . . . ?
C52 C57 C56 C55 -2(3) . . . . ?
C57 C56 C55 N10 -178.4(16) . . . . ?
C57 C56 C55 C54 2(3) . . . . ?
C64 N10 C55 C56 46(3) . . . . ?
C58 N10 C55 C56 -158.7(18) . . . . ?
C64 N10 C55 C54 -134.1(18) . . . . ?
C58 N10 C55 C54 21(3) . . . . ?
C53 C54 C55 C56 -1(3) . . . . ?
C53 C54 C55 N10 179.1(15) . . . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.104


