#------------------------------------------------------------------------------
#$Date: 2023-05-23 01:51:34 +0300 (Tue, 23 May 2023) $
#$Revision: 283947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713116
loop_
_publ_author_name
'Zhi, Liu'
'Fan, Yin'
'Yang, Jian'
'Guo, Xiao-Qing'
'Zhou, Lipeng'
'Tian, Chong-Bin'
'Sun, Qing-Fu'
_publ_section_title
;
 Hierarchical Subcomponent Self-assembly of Covalent Triple-stranded
 Complex with 3d-4f Vertices: Luminescence and Magnetic Property
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01139A
_journal_year                    2023
_chemical_formula_sum            'C76 H86 F9 Lu2 N14 O18 S3 Zn2'
_chemical_formula_weight         2231.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2fr07g
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.641(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.125(3)
_cell_length_b                   25.6979(18)
_cell_length_c                   26.505(4)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.50
_cell_volume                     20720(4)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            144292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    2.485
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             8920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18264
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      17.456
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+246.7585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13762
_reflns_number_total             18264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01139a2.cif
_cod_data_source_block           3a_LuZn
_cod_original_cell_volume        20719(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713116
_shelx_shelxl_version_number     2016/4
_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.
;
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'
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
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'
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_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_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) . . . . ?
